# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-H2Oa
_audit_block_doi                 10.5517/ccdc.csd.cc2bzp56
_database_code_depnum_ccdc_archive 'CCDC 2174438'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti16L4-1-H2Oa       
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_RINTA01_Ti16L4-1-H2Oa       
; 
PROBLEM:The value of Rint is greater than 0.18
            Rint given   0.188 
RESPONSE:After the crystal was immersed in acid and alkali,
cracks appeared on the surface of the crystal, 
and the high-angle diffraction points disappeared, 
resulting in poor diffraction data collected.
;
_vrf_PLAT020_Ti16L4-1-H2Oa       
; 
PROBLEM:The value of Rint is greater than 0.12
            Rint given   0.188 
RESPONSE:After the crystal was immersed in acid and alkali,
 cracks appeared on the surface of the crystal, 
and the high-angle diffraction points disappeared,
 resulting in poor diffraction data collected
;
_vrf_PLAT082_Ti16L4-1-H2Oa       
; 
PROBLEM:The value of Rint is greater than 0.12
            Rint given   0.188 
RESPONSE:After the crystal was immersed in acid and alkali, 
cracks appeared on the surface of the crystal, 
and the high-angle diffraction points disappeared, 
resulting in poor diffraction data collected.
;
_vrf_PLAT084_Ti16L4-1-H2Oa       
; 
PROBLEM:High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE:After the crystal was immersed in acid and alkali, 
cracks appeared on the surface of the crystal, 
and the high-angle diffraction points disappeared, 
resulting in poor diffraction data collected.
;
_vrf_PLAT341_Ti16L4-1-H2Oa       
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02979 Ang
RESPONSE:This error is due to the presence of many disordered
 isopropyl groups and solvent molecules in the structure.
;
# end Validation Reply Form
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C184 H210 O39 Ti8'
_chemical_formula_sum            'C184 H210 O39 Ti8'
_chemical_formula_weight         3428.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3611 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.32(4)
_cell_length_b                   32.41(4)
_cell_length_c                   37.78(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.25(3)
_cell_angle_gamma                90
_cell_volume                     43536(74)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    150
_cell_measurement_theta_max      42.126
_cell_measurement_theta_min      3.088
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.4553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1693 before and 0.1084 after correction.
The Ratio of minimum to maximum transmission is 0.6084.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14416
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1877
_diffrn_reflns_av_unetI/netI     0.2491
_diffrn_reflns_Laue_measured_fraction_full 0.571
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            111052
_diffrn_reflns_point_group_measured_fraction_full 0.571
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         42.318
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.571
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  Rigaku_AFC12K_724P_007HF_Mo
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           69.86
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10323
_reflns_number_total             22518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2115
_refine_ls_number_reflns         22518
_refine_ls_number_restraints     536
_refine_ls_R_factor_all          0.2195
_refine_ls_R_factor_gt           0.1598
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3794
_refine_ls_wR_factor_ref         0.4374
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C23
 1.27 with sigma of 0.01
 C44-C23
 1.45 with sigma of 0.01
 C44-O15
 1.27 with sigma of 0.01
 O1-C30
 1.27 with sigma of 0.01
 O2-C51
 1.27 with sigma of 0.01
 C30-C51
 1.45 with sigma of 0.01
 C5-C2
 1.45 with sigma of 0.01
 C10-C11
 2.2 with sigma of 0.01
 C60-C61
 1.45 with sigma of 0.01
 C59-C61
 1.45 with sigma of 0.01
 C45-C61
 1.45 with sigma of 0.01
 C40-C6
 1.45 with sigma of 0.01
 C2-C4
 1.45 with sigma of 0.01
 C41-C11
 1.45 with sigma of 0.01
 C41-C10
 1.45 with sigma of 0.01
 C14-C15
 1.45 with sigma of 0.01
 C17-C15
 1.45 with sigma of 0.01
 C22-C35
 1.45 with sigma of 0.01
 C9-C11
 2.5 with sigma of 0.01
 C5-C4
 2.2 with sigma of 0.01
 C45-C59
 2.4 with sigma of 0.01
 C7-C8
 2.4 with sigma of 0.01
 C45-C60
 2.6 with sigma of 0.01
 C13-C74
 2.2 with sigma of 0.01
 C12-C72
 1.45 with sigma of 0.01
 C03A-C037
 1.45 with sigma of 0.01
 C03N-C05P
 1.45 with sigma of 0.01
 C03W-C04I
 1.45 with sigma of 0.01
 C61-C04U
 1.45 with sigma of 0.01
 H13B-H02O
 2.2 with sigma of 0.01
 H36-H45B
 2.2 with sigma of 0.01
 C63-C65
 1.45 with sigma of 0.01
 C04N-C04S
 1.35 with sigma of 0.01
 H03K-H68A
 2 with sigma of 0.01
 H10B-H11B
 2 with sigma of 0.01
 C04H-C04U
 1.35 with sigma of 0.01
 H14B-H16C
 2 with sigma of 0.01
 H05C-H05G
 2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C11 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C59 \\sim C60 \\sim C45 \\sim C61 \\sim C04U \\sim C30: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C49 \\sim C50 \\sim C46 \\sim C20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C6 \\sim C7 \\sim C8 \\sim C40: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C62 \\sim C63 \\sim C65 \\sim C64: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C25 \\sim C24 \\sim C66 \\sim C27: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O2 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C67 \\sim C68 \\sim C71 \\sim C53: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C72 \\sim C13 \\sim C74 \\sim C12: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C30 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C2 \\sim C1 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O23) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C24(H24A,H24B,H24C), C49(H49A,H49B,H49C), C06D(H06A,H06B,H06C), C72(H72A,H72B,
 H72C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C64(H64A,H64B,H64C), C8(H8A,H8B,
 H8C), C71(H71A,H71B,H71C), C60(H60A,H60B,H60C), C9(H9A,H9B,H9C), C4(H4A,H4B,
 H4C), C59(H59A,H59B,H59C), C50(H50A,H50B,H50C), C5(H5A,H5B,H5C)
4.b Secondary CH2 refined with riding coordinates:
 C01E(H01A,H01B), C01X(H01C,H01D), C01Z(H01E,H01F), C02A(H02A,H02B), C02H(H02C,
 H02E), C02R(H02F,H02G), C02Y(H02H,H02L), C03F(H03A,H03B), C03H(H03C,H03F),
 C03S(H03L,H03M), C03W(H03N,H03O), C04A(H04A,H04B), C04R(H04G,H04I), C033(H03S,
 H03V), C038(H03W,H03Y), C039(H03Z,H), C040(H04M,H04Q), C053(H05J,H05K)
4.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C01R(H01R), C01V(H01V), C02D(H02D), C02I(H02I), C02J(H02J),
 C02K(H02K), C02O(H02O), C32(H32), C03D(H03D), C03E(H03E), C03J(H03J),
 C03K(H03K), C03T(H03T), C03U(H03U), C03X(H03X), C04D(H04D), C69(H69),
 C04H(H04H), C04N(H04N), C04O(H04O), C04P(H04P), C18(H18), C36(H36), C19(H19),
 C025(H025), C037(H037), C041(H041), C042(H042), C046(H046)
4.d Idealised Me refined as rotating group:
 C03P(H03G,H03H,H03I), C03Y(H03P,H03Q,H03R), C04L(H04C,H04E,H04F), C04Z(H04J,
 H04K,H04L), C05I(H05A,H05B,H05C), C05K(H05D,H05E,H05F), C05P(H05G,H05H,H05I),
 C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C31(H31A,H31B,H31C), C3(H3A,H3B,H3C),
  C06F(H06D,H06E,H06F), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C33(H33A,H33B,
 H33C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C17(H17A,H17B,H17C), C65(H65A,
 H65B,H65C), C52(H52A,H52B,H52C), C7(H7A,H7B,H7C), C62(H62A,H62B,H62C),
 C68(H68A,H68B,H68C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C22(H22A,H22B,
 H22C), C10(H10A,H10B,H10C), C74(H74A,H74B,H74C), C45(H45A,H45B,H45C), C27(H27A,
 H27B,H27C), C66(H66A,H66B,H66C), C061(H06G,H06H,H06I), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.40254(7) 0.17408(8) 0.36027(6) 0.0960(8) Uani 1 1 d . . . . .
Ti1 Ti 0.37694(9) 0.12093(10) 0.28234(7) 0.1234(10) Uani 1 1 d . . . . .
Ti02 Ti 0.47161(7) 0.45978(7) 0.30550(6) 0.0914(7) Uani 1 1 d . . . . .
Ti03 Ti 0.43391(7) 0.04611(8) 0.26036(7) 0.0977(8) Uani 1 1 d . . . . .
Ti04 Ti 0.35896(7) 0.33403(8) 0.31121(6) 0.0974(8) Uani 1 1 d . . . . .
Ti05 Ti 0.39012(8) 0.41682(9) 0.26752(6) 0.1155(10) Uani 1 1 d . . . . .
Ti07 Ti 0.45500(8) 0.09135(11) 0.34145(7) 0.1270(11) Uani 1 1 d . . . . .
Ti08 Ti 0.43475(8) 0.38617(11) 0.35179(8) 0.1367(12) Uani 1 1 d . . . . .
O0A O 0.3659(3) 0.2208(3) 0.3630(2) 0.090(2) Uani 1 1 d . . . . .
O0B O 0.5190(2) 0.4518(2) 0.3443(2) 0.087(2) Uani 1 1 d . . . . .
O0C O 0.3552(3) 0.1570(3) 0.3112(2) 0.105(3) Uani 1 1 d . . . . .
O0D O 0.4406(3) 0.4158(2) 0.3132(2) 0.102(3) Uani 1 1 d . . . . .
O0E O 0.4169(3) 0.4649(3) 0.2588(3) 0.099(3) Uani 1 1 d . . . . .
O0F O 0.4198(3) 0.0919(2) 0.2841(2) 0.097(3) Uani 1 1 d . . . . .
O0G O 0.4880(2) 0.4999(2) 0.2722(2) 0.085(2) Uani 1 1 d . . . . .
O0H O 0.4631(2) 0.5050(3) 0.3286(2) 0.095(2) Uani 1 1 d . . . . .
O0I O 0.3493(3) 0.2858(3) 0.3442(2) 0.101(3) Uani 1 1 d . . . . .
O00J O 0.4731(3) 0.0049(3) 0.2537(2) 0.095(3) Uani 1 1 d . . . . .
O0K O 0.3957(3) 0.2864(3) 0.3091(2) 0.109(3) Uani 1 1 d . . . . .
O0L O 0.3894(3) 0.3736(3) 0.3007(3) 0.115(3) Uani 1 1 d . . . . .
O0M O 0.4201(3) 0.1334(3) 0.3342(2) 0.112(3) Uani 1 1 d . . . . .
O0N O 0.5258(3) 0.0870(3) 0.2453(2) 0.096(3) Uani 1 1 d . . . . .
O0O O 0.3870(3) 0.1416(2) 0.3891(2) 0.098(3) Uani 1 1 d . . . . .
O0P O 0.4113(3) 0.2221(3) 0.3283(2) 0.099(3) Uani 1 1 d . . . . .
O0Q O 0.4685(3) 0.0425(3) 0.3201(2) 0.119(3) Uani 1 1 d . . . . .
O0R O 0.3262(3) 0.3161(3) 0.2621(2) 0.107(3) Uani 1 1 d . . . . .
O0S O 0.4862(3) 0.4191(2) 0.2710(2) 0.091(3) Uani 1 1 d . . . . .
O0T O 0.3998(3) 0.3513(3) 0.3652(2) 0.112(3) Uani 1 1 d . . . . .
O00U O 0.4041(3) 0.0532(3) 0.2071(2) 0.107(3) Uani 1 1 d . . . . .
O00V O 0.3221(3) 0.3653(3) 0.3171(2) 0.101(3) Uani 1 1 d . . . . .
O00W O 0.4066(3) 0.0035(3) 0.2638(2) 0.108(3) Uani 1 1 d . . . . .
O00Y O 0.3834(3) 0.3924(3) 0.2241(2) 0.128(4) Uani 1 1 d . . . . .
O1 O 0.3336(4) 0.4313(4) 0.2336(4) 0.168(5) Uani 1 1 d D . . . .
O2 O 0.3694(5) 0.4531(4) 0.2997(5) 0.184(5) Uani 1 1 d D U . . .
O3 O 0.4571(5) 0.3311(5) 0.3231(5) 0.229(7) Uani 1 1 d . U . . .
O4 O 0.3713(5) 0.0706(5) 0.3128(5) 0.190(5) Uani 1 1 d D U . . .
O5 O 0.2787(5) 0.4495(6) 0.2256(5) 0.224(7) Uani 1 1 d . U . . .
O6 O 0.4631(6) 0.0673(5) 0.3915(6) 0.250(8) Uani 1 1 d . U . . .
O7 O 0.3352(5) 0.0118(5) 0.3071(4) 0.197(6) Uani 1 1 d . . . . .
O8 O 0.4204(5) 0.4332(5) 0.3697(4) 0.211(6) Uani 1 1 d . U . . .
O09 O 0.4456(2) 0.1908(3) 0.4018(2) 0.099(3) Uani 1 1 d . . . . .
O012 O 0.4990(3) 0.1154(4) 0.3575(3) 0.144(4) Uani 1 1 d . . . . .
O013 O 0.4759(4) 0.3630(4) 0.3815(4) 0.151(4) Uani 1 1 d . . . . .
O014 O 0.3653(3) 0.1525(3) 0.2408(3) 0.132(4) Uani 1 1 d . . . . .
O15 O 0.3318(5) 0.0919(5) 0.2477(5) 0.215(7) Uani 1 1 d D . . . .
O17 O 0.3182(5) 0.4796(5) 0.3047(5) 0.196(6) Uani 1 1 d . . . . .
O23 O 0.2882(7) 0.0460(7) 0.2317(6) 0.257(8) Uani 1 1 d . U . . .
C00X C 0.3677(5) 0.2534(5) 0.3466(4) 0.095(4) Uani 1 1 d . . . . .
C70 C 0.5000 0.4837(6) 0.2500 0.078(5) Uani 1 2 d S TU P . .
C34 C 0.5241(5) 0.2953(7) 0.4635(5) 0.153(7) Uani 1 1 d . . . . .
H34 H 0.5191 0.2733 0.4772 0.183 Uiso 1 1 calc R U . . .
C01B C 0.5540(4) 0.4330(4) 0.4112(4) 0.100(4) Uani 1 1 d . . . . .
C01C C 0.2995(5) 0.3613(5) 0.3333(5) 0.101(4) Uani 1 1 d . . . . .
C01D C 0.3088(4) 0.3786(4) 0.3694(4) 0.091(4) Uani 1 1 d . . . . .
C01E C 0.5503(4) 0.3878(4) 0.3992(3) 0.092(4) Uani 1 1 d . . . . .
H01A H 0.5303 0.3859 0.3721 0.110 Uiso 1 1 calc R U . . .
H01B H 0.5741 0.3794 0.3983 0.110 Uiso 1 1 calc R U . . .
C01G C 0.4661(5) 0.5463(6) 0.3284(4) 0.106(4) Uani 1 1 d . . . . .
C01H C 0.3291(6) 0.1297(4) 0.3906(4) 0.106(4) Uani 1 1 d . . . . .
C01I C 0.5000 0.0227(7) 0.2500 0.094(6) Uani 1 2 d S T P . .
C01J C 0.2819(5) 0.2021(5) 0.1387(4) 0.120(5) Uani 1 1 d . . . . .
C01K C 0.3182(7) 0.1645(4) 0.2983(5) 0.118(6) Uani 1 1 d . . . . .
C01L C 0.3669(5) 0.0393(8) 0.1820(4) 0.122(6) Uani 1 1 d . . . . .
C01M C 0.3138(5) 0.1980(5) 0.2095(4) 0.101(4) Uani 1 1 d . . . . .
C01N C 0.4995(4) 0.5649(5) 0.3471(4) 0.103(5) Uani 1 1 d . . . . .
C01O C 0.3934(4) -0.0562(4) 0.2285(4) 0.103(4) Uani 1 1 d . . . . .
C01P C 0.5455(4) 0.5059(4) 0.3933(3) 0.087(4) Uani 1 1 d . . . . .
C01Q C 0.5035(5) 0.1644(5) 0.4460(4) 0.113(5) Uani 1 1 d . . . . .
C01R C 0.4291(5) 0.3128(5) 0.4654(4) 0.124(6) Uani 1 1 d . . . . .
H01R H 0.4473 0.2946 0.4833 0.149 Uiso 1 1 calc R U . . .
C01S C 0.3649(6) 0.1459(6) 0.4090(4) 0.133(6) Uani 1 1 d . . . . .
C01T C 0.3450(4) 0.0771(5) 0.1644(4) 0.100(5) Uani 1 1 d . . . . .
C01U C 0.3647(4) 0.3950(5) 0.1823(4) 0.111(5) Uani 1 1 d . . . . .
C01V C 0.2858(4) 0.2155(4) 0.1755(4) 0.100(4) Uani 1 1 d . . . . .
H01V H 0.2697 0.2363 0.1775 0.120 Uiso 1 1 calc R U . . .
C01X C 0.4090(4) 0.4478(6) 0.1818(4) 0.110(5) Uani 1 1 d . . . . .
H01C H 0.4284 0.4346 0.2054 0.132 Uiso 1 1 calc R U . . .
H01D H 0.4205 0.4536 0.1635 0.132 Uiso 1 1 calc R U . . .
C01Y C 0.3975(4) 0.4866(6) 0.1929(4) 0.113(5) Uani 1 1 d . . . . .
C01Z C 0.3201(4) 0.2149(4) 0.2488(4) 0.108(4) Uani 1 1 d . . . . .
H01E H 0.3131 0.2445 0.2458 0.129 Uiso 1 1 calc R U . . .
H01F H 0.3472 0.2131 0.2664 0.129 Uiso 1 1 calc R U . . .
C1 C 0.5606(7) 0.3072(7) 0.4767(6) 0.152(5) Uani 1 1 d . U . . .
C02A C 0.5205(5) 0.1743(5) 0.4176(4) 0.114(5) Uani 1 1 d . . . . .
H02A H 0.4994 0.1783 0.3914 0.137 Uiso 1 1 calc R U . . .
H02B H 0.5334 0.2013 0.4255 0.137 Uiso 1 1 calc R U . . .
C02C C 0.4053(6) 0.3316(6) 0.4789(5) 0.126(6) Uani 1 1 d . . . . .
C02D C 0.2576(5) 0.2016(5) 0.2565(4) 0.121(5) Uani 1 1 d . . . . .
H02D H 0.2452 0.2211 0.2363 0.145 Uiso 1 1 calc R U . . .
C02E C 0.4546(5) 0.1702(6) 0.4656(5) 0.131(6) Uani 1 1 d . . . . .
C02F C 0.3564(5) 0.0025(5) 0.1762(5) 0.108(5) Uani 1 1 d . . . . .
C02G C 0.2674(5) 0.3397(5) 0.3157(5) 0.116(5) Uani 1 1 d . . . . .
C02H C 0.3483(4) 0.3996(5) 0.3893(3) 0.122(5) Uani 1 1 d . . . . .
H02C H 0.3471 0.4235 0.4051 0.147 Uiso 1 1 calc R U . . .
H02E H 0.3559 0.4098 0.3690 0.147 Uiso 1 1 calc R U . . .
C02I C 0.3052(5) 0.1321(5) 0.4083(4) 0.121(5) Uani 1 1 d . . . . .
H02I H 0.2812 0.1193 0.3966 0.146 Uiso 1 1 calc R U . . .
C02J C 0.3061(5) 0.1706(5) 0.1380(4) 0.117(5) Uani 1 1 d . . . . .
H02J H 0.3036 0.1605 0.1134 0.140 Uiso 1 1 calc R U . . .
C02K C 0.3814(5) 0.3608(6) 0.4546(5) 0.138(6) Uani 1 1 d . . . . .
H02K H 0.3665 0.3770 0.4636 0.165 Uiso 1 1 calc R U . . .
C43 C 0.4061(5) -0.0371(6) 0.2635(5) 0.111(5) Uani 1 1 d . U . . .
C02M C 0.2266(6) 0.3608(6) 0.1765(4) 0.130(6) Uani 1 1 d . . . . .
C02N C 0.4044(7) 0.3468(6) 0.4063(5) 0.125(6) Uani 1 1 d . . . . .
C02O C 0.2871(6) 0.3727(6) 0.3879(5) 0.135(6) Uani 1 1 d . . . . .
H02O H 0.2952 0.3835 0.4136 0.162 Uiso 1 1 calc DR U . . .
C02P C 0.4023(4) 0.4972(6) 0.2321(5) 0.111(5) Uani 1 1 d . . . . .
C02R C 0.3249(5) 0.3330(4) 0.1898(4) 0.113(5) Uani 1 1 d . . . . .
H02F H 0.3468 0.3312 0.2157 0.135 Uiso 1 1 calc R U . . .
H02G H 0.3217 0.3055 0.1774 0.135 Uiso 1 1 calc R U . . .
C02V C 0.2891(5) 0.3419(4) 0.1969(5) 0.105(4) Uani 1 1 d . . . . .
C57 C 0.4939(6) 0.0095(7) 0.3409(5) 0.140(6) Uani 1 1 d . U . . .
C02Y C 0.4552(5) 0.2948(7) 0.4169(5) 0.137(6) Uani 1 1 d . . . . .
H02H H 0.4445 0.2933 0.3880 0.164 Uiso 1 1 calc R U . . .
H02L H 0.4571 0.2662 0.4269 0.164 Uiso 1 1 calc R U . . .
C02Z C 0.3786(5) 0.3673(6) 0.4168(4) 0.118(5) Uani 1 1 d . . . . .
C32 C 0.5670(5) 0.3378(5) 0.4560(5) 0.123(5) Uani 1 1 d . . . . .
H32 H 0.5923 0.3472 0.4654 0.148 Uiso 1 1 calc R U . . .
C03A C 0.2386(5) 0.1820(5) 0.2743(5) 0.124(6) Uani 1 1 d D . . . .
C03B C 0.3166(6) 0.1543(7) 0.4456(5) 0.151(7) Uani 1 1 d . . . . .
C03C C 0.3345(5) 0.1670(5) 0.2062(4) 0.114(5) Uani 1 1 d . . . . .
C03D C 0.2571(5) 0.3569(5) 0.1706(4) 0.107(5) Uani 1 1 d . . . . .
H03D H 0.2561 0.3654 0.1461 0.128 Uiso 1 1 calc R U . . .
C03E C 0.5642(4) 0.5156(5) 0.4328(4) 0.108(5) Uani 1 1 d . . . . .
H03E H 0.5663 0.5439 0.4401 0.129 Uiso 1 1 calc R U . . .
C03F C 0.3599(5) 0.1173(5) 0.1692(4) 0.117(5) Uani 1 1 d . . . . .
H03A H 0.3673 0.1228 0.1477 0.140 Uiso 1 1 calc R U . . .
H03B H 0.3831 0.1182 0.1940 0.140 Uiso 1 1 calc R U . . .
C03G C 0.3773(5) 0.4190(5) 0.1630(4) 0.119(6) Uani 1 1 d . . . . .
C03H C 0.3951(4) 0.5450(5) 0.2814(4) 0.120(5) Uani 1 1 d . . . . .
H03C H 0.3928 0.5195 0.2946 0.143 Uiso 1 1 calc R U . . .
H03F H 0.3738 0.5632 0.2780 0.143 Uiso 1 1 calc R U . . .
C28 C 0.3732(5) 0.5569(6) 0.1736(5) 0.123(5) Uani 1 1 d . U . . .
C03J C 0.3097(7) 0.0692(4) 0.1428(4) 0.127(6) Uani 1 1 d . . . . .
H03J H 0.2935 0.0923 0.1331 0.152 Uiso 1 1 calc R U . . .
C03K C 0.3159(5) 0.3620(5) 0.1231(4) 0.124(5) Uani 1 1 d . . . . .
H03K H 0.2967 0.3425 0.1098 0.149 Uiso 1 1 calc DR U . . .
C03L C 0.4199(5) -0.0602(5) 0.2968(5) 0.127(5) Uani 1 1 d . . . . .
C03N C 0.1973(6) 0.1920(6) 0.2624(6) 0.144(7) Uani 1 1 d D . . . .
C03P C 0.5417(5) 0.1382(6) 0.5780(5) 0.166(8) Uani 1 1 d . . . . .
H03G H 0.5399 0.1663 0.5676 0.250 Uiso 1 1 calc R U . . .
H03H H 0.5668 0.1340 0.5992 0.250 Uiso 1 1 calc R U . . .
H03I H 0.5227 0.1345 0.5880 0.250 Uiso 1 1 calc R U . . .
C25 C 0.2900(9) 0.1581(13) 0.4664(8) 0.232(9) Uani 1 1 d . U . . .
C03S C 0.4156(6) 0.1887(5) 0.4608(4) 0.144(7) Uani 1 1 d . . . . .
H03L H 0.4195 0.1988 0.4870 0.173 Uiso 1 1 calc R U . . .
H03M H 0.4110 0.2134 0.4439 0.173 Uiso 1 1 calc R U . . .
C03T C 0.3178(5) -0.0053(5) 0.1508(4) 0.130(6) Uani 1 1 d . . . . .
H03T H 0.3087 -0.0329 0.1461 0.156 Uiso 1 1 calc R U . . .
C03U C 0.3568(4) 0.4176(6) 0.1200(4) 0.130(5) Uani 1 1 d . . . . .
H03U H 0.3643 0.4354 0.1047 0.156 Uiso 1 1 calc R U . . .
C26 C 0.5327(6) 0.0160(6) 0.3540(5) 0.126(5) Uani 1 1 d . U . . .
C03W C 0.4771(5) 0.1492(6) 0.5019(4) 0.139(6) Uani 1 1 d D . . . .
H03N H 0.4821 0.1692 0.5233 0.167 Uiso 1 1 calc R U . . .
H03O H 0.4614 0.1270 0.5051 0.167 Uiso 1 1 calc R U . . .
C03X C 0.5074(7) -0.0585(8) 0.3671(5) 0.162(8) Uani 1 1 d . . . . .
H03X H 0.4982 -0.0836 0.3727 0.195 Uiso 1 1 calc R U . . .
C03Y C 0.6136(5) 0.4653(5) 0.5320(4) 0.155(7) Uani 1 1 d . . . . .
H03P H 0.6327 0.4493 0.5278 0.233 Uiso 1 1 calc R U . . .
H03Q H 0.5921 0.4474 0.5280 0.233 Uiso 1 1 calc R U . . .
H03R H 0.6243 0.4760 0.5588 0.233 Uiso 1 1 calc R U . . .
C37 C 0.5416(6) 0.3567(5) 0.4234(5) 0.113(5) Uani 1 1 d . . . . .
C04A C 0.3837(5) -0.0322(5) 0.1885(4) 0.127(5) Uani 1 1 d . . . . .
H04A H 0.4077 -0.0214 0.1896 0.152 Uiso 1 1 calc R U . . .
H04B H 0.3745 -0.0530 0.1672 0.152 Uiso 1 1 calc R U . . .
C46 C 0.4068(10) 0.3225(9) 0.5184(6) 0.210(8) Uani 1 1 d . U . . .
C04C C 0.5355(7) 0.1089(6) 0.5474(5) 0.137(6) Uani 1 1 d . . . . .
C04D C 0.3793(5) 0.5644(6) 0.2137(6) 0.146(6) Uani 1 1 d . . . . .
H04D H 0.3741 0.5909 0.2209 0.175 Uiso 1 1 calc R U . . .
C69 C 0.4355(6) 0.6112(7) 0.3055(6) 0.155(7) Uani 1 1 d . U . . .
H69 H 0.4140 0.6276 0.2909 0.186 Uiso 1 1 calc R U . . .
C04H C 0.3917(5) -0.1015(6) 0.2268(6) 0.160(7) Uani 1 1 d D . . . .
H04H H 0.3828 -0.1150 0.2022 0.192 Uiso 1 1 calc R U . . .
C04I C 0.5124(5) 0.1312(6) 0.5080(5) 0.146(6) Uani 1 1 d D . . . .
C56 C 0.5439(10) -0.0546(10) 0.3782(8) 0.196(10) Uani 1 1 d . U . . .
C04L C 0.5763(5) 0.5299(5) 0.5143(4) 0.137(6) Uani 1 1 d . . . . .
H04C H 0.5568 0.5151 0.5189 0.205 Uiso 1 1 calc R U . . .
H04E H 0.5645 0.5486 0.4920 0.205 Uiso 1 1 calc R U . . .
H04F H 0.5918 0.5459 0.5377 0.205 Uiso 1 1 calc R U . . .
C04N C 0.5859(6) 0.1435(8) 0.4388(5) 0.195(11) Uani 1 1 d D . . . .
H04N H 0.5954 0.1622 0.4602 0.234 Uiso 1 1 calc R U . . .
C04O C 0.3808(5) 0.5185(7) 0.1628(5) 0.144(7) Uani 1 1 d . . . . .
H04O H 0.3752 0.5128 0.1363 0.173 Uiso 1 1 calc R U . . .
C04P C 0.5607(5) -0.0160(8) 0.3749(4) 0.147(7) Uani 1 1 d . . . . .
H04P H 0.5871 -0.0117 0.3851 0.177 Uiso 1 1 calc R U . . .
C04R C 0.5491(5) 0.0574(7) 0.3482(5) 0.152(7) Uani 1 1 d . . . . .
H04G H 0.5709 0.0516 0.3425 0.182 Uiso 1 1 calc R U . . .
H04I H 0.5298 0.0715 0.3251 0.182 Uiso 1 1 calc R U . . .
C04S C 0.6125(6) 0.1176(8) 0.4369(7) 0.168(9) Uani 1 1 d D . . . .
C04U C 0.4031(8) -0.1244(6) 0.2606(7) 0.202(7) Uani 1 1 d D U . . .
C04V C 0.5606(6) 0.0845(9) 0.3809(6) 0.153(8) Uani 1 1 d . . . . .
C18 C 0.5978(7) 0.0871(6) 0.4049(6) 0.154(6) Uani 1 1 d . U . . .
H18 H 0.6148 0.0689 0.4010 0.184 Uiso 1 1 calc R U . . .
C36 C 0.4211(6) -0.1027(7) 0.2956(6) 0.150(6) Uani 1 1 d . U . . .
H36 H 0.4345 -0.1175 0.3192 0.180 Uiso 1 1 calc DR U . . .
C04Z C 0.6363(5) 0.5249(6) 0.5054(4) 0.152(7) Uani 1 1 d . . . . .
H04J H 0.6482 0.5404 0.5300 0.228 Uiso 1 1 calc R U . . .
H04K H 0.6271 0.5442 0.4833 0.228 Uiso 1 1 calc R U . . .
H04L H 0.6548 0.5063 0.5029 0.228 Uiso 1 1 calc R U . . .
C39 C 0.5058(6) 0.3427(5) 0.4126(4) 0.107(5) Uani 1 1 d . . . . .
C05C C 0.4728(8) 0.6297(6) 0.3260(7) 0.170(8) Uani 1 1 d . . . . .
C24 C 0.2831(8) 0.1136(11) 0.4743(8) 0.251(11) Uani 1 1 d . U . . .
H24A H 0.2593 0.1052 0.4527 0.376 Uiso 1 1 d R U . . .
H24B H 0.2811 0.1109 0.4992 0.376 Uiso 1 1 d R U . . .
H24C H 0.3034 0.0959 0.4746 0.376 Uiso 1 1 d R U . . .
C05I C 0.1786(5) 0.2170(6) 0.2273(6) 0.169(7) Uani 1 1 d . . . . .
H05A H 0.1896 0.2447 0.2320 0.253 Uiso 1 1 calc R U . . .
H05B H 0.1517 0.2190 0.2209 0.253 Uiso 1 1 calc R U . . .
H05C H 0.1819 0.2042 0.2055 0.253 Uiso 1 1 calc DR U . . .
C05K C 0.1933(5) 0.2087(7) 0.2963(6) 0.169(8) Uani 1 1 d . . . . .
H05D H 0.2079 0.1919 0.3194 0.253 Uiso 1 1 calc R U . . .
H05E H 0.1667 0.2082 0.2914 0.253 Uiso 1 1 calc R U . . .
H05F H 0.2025 0.2372 0.3008 0.253 Uiso 1 1 calc R U . . .
C05P C 0.1740(6) 0.1549(6) 0.2484(7) 0.224(12) Uani 1 1 d D . . . .
H05G H 0.1697 0.1493 0.2213 0.336 Uiso 1 1 calc DR U . . .
H05H H 0.1498 0.1593 0.2495 0.336 Uiso 1 1 calc R U . . .
H05I H 0.1869 0.1314 0.2649 0.336 Uiso 1 1 calc R U . . .
C20 C 0.4116(9) 0.3552(8) 0.5436(6) 0.234(10) Uani 1 1 d . U . . .
H20A H 0.4059 0.3461 0.5653 0.351 Uiso 1 1 calc R U . . .
H20B H 0.3946 0.3777 0.5295 0.351 Uiso 1 1 calc R U . . .
H20C H 0.4377 0.3648 0.5540 0.351 Uiso 1 1 calc R U . . .
C13 C 0.2463(6) 0.3573(8) 0.4331(6) 0.213(8) Uani 1 1 d D U . . .
H13A H 0.2290 0.3512 0.4450 0.319 Uiso 1 1 calc R U . . .
H13B H 0.2500 0.3872 0.4332 0.319 Uiso 1 1 calc DR U . . .
H13C H 0.2705 0.3438 0.4483 0.319 Uiso 1 1 calc R U . . .
C31 C 0.4574(7) 0.6907(7) 0.2792(7) 0.200(9) Uani 1 1 d . U . . .
H31A H 0.4769 0.6842 0.2704 0.300 Uiso 1 1 calc R U . . .
H31B H 0.4526 0.7205 0.2769 0.300 Uiso 1 1 calc R U . . .
H31C H 0.4343 0.6759 0.2629 0.300 Uiso 1 1 calc R U . . .
C3 C 0.6139(8) 0.3232(7) 0.5346(7) 0.220(9) Uani 1 1 d . U . . .
H3A H 0.6200 0.3412 0.5173 0.331 Uiso 1 1 calc R U . . .
H3B H 0.6372 0.3132 0.5558 0.331 Uiso 1 1 calc R U . . .
H3C H 0.5993 0.3387 0.5457 0.331 Uiso 1 1 calc R U . . .
C21 C 0.4928(6) 0.3122(5) 0.4315(4) 0.119(5) Uani 1 1 d . . . . .
C49 C 0.3720(10) 0.3017(9) 0.5148(7) 0.251(11) Uani 1 1 d . U . . .
H49A H 0.3628 0.2847 0.4910 0.376 Uiso 1 1 d R U . . .
H49B H 0.3533 0.3228 0.5122 0.376 Uiso 1 1 d R U . . .
H49C H 0.3764 0.2842 0.5374 0.376 Uiso 1 1 d R U . . .
C06D C 0.2508(6) -0.0088(8) 0.0676(6) 0.221(12) Uani 1 1 d . . . . .
H06A H 0.2713 0.0003 0.0612 0.332 Uiso 1 1 d R U . . .
H06B H 0.2266 -0.0037 0.0453 0.332 Uiso 1 1 d R U . . .
H06C H 0.2535 -0.0383 0.0737 0.332 Uiso 1 1 d R U . . .
C06F C 0.5157(5) 0.0732(8) 0.5480(6) 0.183(9) Uani 1 1 d . . . . .
H06D H 0.5234 0.0644 0.5752 0.274 Uiso 1 1 calc R U . . .
H06E H 0.5212 0.0512 0.5334 0.274 Uiso 1 1 calc R U . . .
H06F H 0.4887 0.0790 0.5359 0.274 Uiso 1 1 calc R U . . .
C16 C 0.3823(8) 0.6265(7) 0.1544(7) 0.205(9) Uani 1 1 d . U . . .
H16A H 0.3789 0.6434 0.1316 0.308 Uiso 1 1 calc R U . . .
H16B H 0.4081 0.6161 0.1666 0.308 Uiso 1 1 calc R U . . .
H16C H 0.3774 0.6432 0.1733 0.308 Uiso 1 1 calc DR U . . .
C72 C 0.2141(7) 0.3018(7) 0.3868(7) 0.202(8) Uani 1 1 d D U . . .
H72A H 0.1869 0.3029 0.3786 0.303 Uiso 1 1 d R U . . .
H72B H 0.2259 0.2858 0.4110 0.303 Uiso 1 1 d R U . . .
H72C H 0.2192 0.2886 0.3662 0.303 Uiso 1 1 d R U . . .
C6 C 0.6158(8) -0.0731(9) 0.4107(9) 0.254(10) Uani 1 1 d D U . . .
H6A H 0.6337 -0.0935 0.4278 0.382 Uiso 1 1 d R U . . .
H6B H 0.6179 -0.0475 0.4253 0.382 Uiso 1 1 d R U . . .
H6C H 0.6214 -0.0675 0.3882 0.382 Uiso 1 1 d R U . . .
C11 C 0.6672(9) 0.1644(7) 0.4577(8) 0.295(13) Uani 1 1 d D U . . .
H11A H 0.6513 0.1715 0.4304 0.442 Uiso 1 1 d R U . . .
H11B H 0.6937 0.1660 0.4627 0.442 Uiso 1 1 d DR U . . .
H11C H 0.6623 0.1838 0.4749 0.442 Uiso 1 1 d R U . . .
C14 C 0.3248(8) 0.6126(10) 0.1449(9) 0.273(14) Uani 1 1 d D U . . .
H14A H 0.3199 0.6390 0.1308 0.409 Uiso 1 1 calc R U . . .
H14B H 0.3307 0.6177 0.1725 0.409 Uiso 1 1 calc DR U . . .
H14C H 0.3025 0.5950 0.1333 0.409 Uiso 1 1 calc R U . . .
C33 C 0.2303(8) 0.2523(7) 0.1056(7) 0.210(10) Uani 1 1 d . U . . .
H33A H 0.2144 0.2642 0.0800 0.316 Uiso 1 1 calc R U . . .
H33B H 0.2467 0.2738 0.1227 0.316 Uiso 1 1 calc R U . . .
H33C H 0.2145 0.2410 0.1175 0.316 Uiso 1 1 calc R U . . .
C010 C 0.5372(4) 0.4627(5) 0.3822(4) 0.095(4) Uani 1 1 d . . . . .
C011 C 0.5000 0.0670(8) 0.2500 0.087(6) Uani 1 2 d S T P . .
C19 C 0.2437(5) 0.3317(6) 0.3342(4) 0.130(6) Uani 1 1 d . . . . .
H19 H 0.2225 0.3141 0.3226 0.156 Uiso 1 1 calc R U . . .
C47 C 0.2706(10) 0.2411(9) 0.0796(9) 0.244(13) Uani 1 1 d . U . . .
H47A H 0.2794 0.2218 0.0653 0.366 Uiso 1 1 calc R U . . .
H47B H 0.2919 0.2572 0.0979 0.366 Uiso 1 1 calc R U . . .
H47C H 0.2518 0.2598 0.0610 0.366 Uiso 1 1 calc R U . . .
C48 C 0.2263(7) 0.1883(8) 0.0699(7) 0.222(10) Uani 1 1 d . U . . .
H48A H 0.2014 0.1907 0.0698 0.333 Uiso 1 1 calc R U . . .
H48B H 0.2355 0.1600 0.0767 0.333 Uiso 1 1 calc R U . . .
H48C H 0.2245 0.1951 0.0439 0.333 Uiso 1 1 calc R U . . .
C17 C 0.3480(6) 0.5775(5) 0.1026(5) 0.150(6) Uani 1 1 d D U . . .
H17A H 0.3417 0.6010 0.0847 0.225 Uiso 1 1 calc R U . . .
H17B H 0.3266 0.5585 0.0941 0.225 Uiso 1 1 calc R U . . .
H17C H 0.3700 0.5632 0.1027 0.225 Uiso 1 1 calc R U . . .
C64 C 0.1898(9) 0.3913(9) 0.1096(8) 0.244(9) Uani 1 1 d . U . . .
H64A H 0.1637 0.3980 0.0921 0.365 Uiso 1 1 d R U . . .
H64B H 0.1983 0.3681 0.0987 0.365 Uiso 1 1 d R U . . .
H64C H 0.2058 0.4154 0.1121 0.365 Uiso 1 1 d R U . . .
C42 C 0.3933(5) 0.2531(5) 0.3269(4) 0.090(4) Uani 1 1 d . U . . .
C016 C 0.4662(7) 0.1743(5) 0.4371(5) 0.140(7) Uani 1 1 d . . . . .
C65 C 0.1662(9) 0.3329(9) 0.1297(9) 0.265(10) Uani 1 1 d D U . . .
H65A H 0.1706 0.3127 0.1505 0.397 Uiso 1 1 calc R U . . .
H65B H 0.1743 0.3214 0.1105 0.397 Uiso 1 1 calc R U . . .
H65C H 0.1394 0.3396 0.1167 0.397 Uiso 1 1 calc R U . . .
C58 C 0.5000 0.4351(7) 0.2500 0.099(6) Uani 1 2 d S T P . .
C63 C 0.1878(9) 0.3705(9) 0.1467(8) 0.212(7) Uani 1 1 d D U . . .
C61 C 0.4065(7) -0.1696(6) 0.2670(7) 0.225(7) Uani 1 1 d D U . . .
C018 C 0.5792(4) 0.4883(5) 0.4603(4) 0.100(4) Uani 1 1 d . . . . .
C8 C 0.5641(9) -0.1091(9) 0.4252(7) 0.258(10) Uani 1 1 d D U . . .
H8A H 0.5828 -0.1293 0.4415 0.387 Uiso 1 1 d R U . . .
H8B H 0.5405 -0.1233 0.4093 0.387 Uiso 1 1 d R U . . .
H8C H 0.5599 -0.0887 0.4420 0.387 Uiso 1 1 d R U . . .
C019 C 0.2971(5) 0.1921(5) 0.2689(4) 0.109(5) Uani 1 1 d . . . . .
C020 C 0.2913(5) 0.3310(4) 0.2344(4) 0.112(5) Uani 1 1 d . . . . .
C52 C 0.4541(8) 0.6941(8) 0.3464(8) 0.231(11) Uani 1 1 d . U . . .
H52A H 0.4295 0.7063 0.3304 0.347 Uiso 1 1 calc R U . . .
H52B H 0.4708 0.7153 0.3637 0.347 Uiso 1 1 calc R U . . .
H52C H 0.4511 0.6717 0.3623 0.347 Uiso 1 1 calc R U . . .
C7 C 0.5715(8) -0.1199(8) 0.3662(7) 0.236(9) Uani 1 1 d D U . . .
H7A H 0.5702 -0.1046 0.3433 0.353 Uiso 1 1 calc R U . . .
H7B H 0.5478 -0.1348 0.3593 0.353 Uiso 1 1 calc R U . . .
H7C H 0.5923 -0.1397 0.3744 0.353 Uiso 1 1 calc R U . . .
C021 C 0.2528(5) 0.3512(5) 0.3715(4) 0.113(5) Uani 1 1 d . . . . .
C44 C 0.3195(10) 0.0586(8) 0.2558(10) 0.235(13) Uani 1 1 d D U . . .
C023 C 0.3322(4) 0.1543(4) 0.1700(4) 0.094(4) Uani 1 1 d . . . . .
C62 C 0.1675(7) 0.4026(7) 0.1623(6) 0.196(8) Uani 1 1 d . U . . .
H62A H 0.1826 0.4071 0.1903 0.294 Uiso 1 1 calc R U . . .
H62B H 0.1427 0.3919 0.1580 0.294 Uiso 1 1 calc R U . . .
H62C H 0.1645 0.4288 0.1482 0.294 Uiso 1 1 calc R U . . .
C71 C 0.3362(7) 0.3906(8) 0.0391(7) 0.213(8) Uani 1 1 d . U . . .
H71A H 0.3584 0.3755 0.0573 0.320 Uiso 1 1 d R U . . .
H71B H 0.3434 0.4190 0.0362 0.320 Uiso 1 1 d R U . . .
H71C H 0.3260 0.3768 0.0136 0.320 Uiso 1 1 d R U . . .
C024 C 0.4301(5) 0.3171(5) 0.4275(4) 0.107(5) Uani 1 1 d . . . . .
C025 C 0.5727(4) 0.4475(6) 0.4507(3) 0.103(4) Uani 1 1 d . . . . .
H025 H 0.5810 0.4277 0.4713 0.124 Uiso 1 1 calc R U . . .
C68 C 0.2740(7) 0.3611(8) 0.0379(6) 0.215(9) Uani 1 1 d . U . . .
H68A H 0.2793 0.3348 0.0522 0.322 Uiso 1 1 calc DR U . . .
H68B H 0.2686 0.3559 0.0105 0.322 Uiso 1 1 calc R U . . .
H68C H 0.2523 0.3743 0.0393 0.322 Uiso 1 1 calc R U . . .
C67 C 0.3058(7) 0.3873(9) 0.0549(6) 0.194(7) Uani 1 1 d . U . . .
C026 C 0.3778(5) 0.1635(5) 0.4444(5) 0.121(5) Uani 1 1 d . . . . .
C53 C 0.2834(8) 0.4330(9) 0.0442(8) 0.237(9) Uani 1 1 d . U . . .
H53A H 0.2651 0.4342 0.0554 0.356 Uiso 1 1 calc R U . . .
H53B H 0.2703 0.4362 0.0157 0.356 Uiso 1 1 calc R U . . .
H53C H 0.3018 0.4553 0.0551 0.356 Uiso 1 1 calc R U . . .
C027 C 0.4328(5) 0.5674(4) 0.3084(4) 0.105(4) Uani 1 1 d . . . . .
C12 C 0.2307(8) 0.3423(7) 0.3936(8) 0.185(7) Uani 1 1 d D U . . .
C55 C 0.2336(8) -0.0039(9) 0.1298(9) 0.251(12) Uani 1 1 d . U . . .
H55A H 0.2240 -0.0307 0.1175 0.376 Uiso 1 1 calc R U . . .
H55B H 0.2126 0.0131 0.1288 0.376 Uiso 1 1 calc R U . . .
H55C H 0.2516 -0.0081 0.1571 0.376 Uiso 1 1 calc R U . . .
C29 C 0.2539(8) 0.0187(8) 0.1069(8) 0.187(8) Uani 1 1 d . U . . .
C029 C 0.5363(6) 0.1144(8) 0.3850(6) 0.138(6) Uani 1 1 d . . . . .
C030 C 0.3924(4) 0.5338(6) 0.2415(4) 0.114(5) Uani 1 1 d . . . . .
C22 C 0.5083(7) 0.6949(7) 0.3398(8) 0.241(11) Uani 1 1 d D U . . .
H22A H 0.5197 0.6872 0.3676 0.362 Uiso 1 1 calc R U . . .
H22B H 0.5071 0.7251 0.3375 0.362 Uiso 1 1 calc R U . . .
H22C H 0.5236 0.6840 0.3272 0.362 Uiso 1 1 calc R U . . .
C23 C 0.3471(8) 0.0431(9) 0.2932(9) 0.224(12) Uani 1 1 d D U . . .
C031 C 0.3343(4) 0.3623(5) 0.1660(3) 0.112(5) Uani 1 1 d . . . . .
C10 C 0.6774(8) 0.0988(7) 0.4514(7) 0.208(10) Uani 1 1 d D U . . .
H10A H 0.6739 0.0696 0.4557 0.312 Uiso 1 1 calc R U . . .
H10B H 0.7043 0.1055 0.4642 0.312 Uiso 1 1 calc DR U . . .
H10C H 0.6676 0.1041 0.4233 0.312 Uiso 1 1 calc R U . . .
C032 C 0.2974(6) 0.1445(5) 0.3165(4) 0.119(5) Uani 1 1 d . . . . .
C033 C 0.2592(5) 0.3137(5) 0.2781(4) 0.119(5) Uani 1 1 d . . . . .
H03S H 0.2774 0.2906 0.2858 0.143 Uiso 1 1 calc R U . . .
H03V H 0.2339 0.3014 0.2697 0.143 Uiso 1 1 calc R U . . .
C15 C 0.3565(7) 0.5922(7) 0.1420(5) 0.172(8) Uani 1 1 d D U . . .
C034 C 0.2539(6) 0.2186(7) 0.1006(6) 0.158(8) Uani 1 1 d . . . . .
C2 C 0.5919(7) 0.2883(6) 0.5123(7) 0.184(5) Uani 1 1 d D U . . .
C035 C 0.5448(5) 0.1477(9) 0.4135(5) 0.139(7) Uani 1 1 d . . . . .
C35 C 0.4704(7) 0.6778(8) 0.3209(8) 0.187(8) Uani 1 1 d D U . . .
C74 C 0.1978(6) 0.3721(8) 0.3776(6) 0.193(7) Uani 1 1 d D U . . .
H74A H 0.1838 0.3708 0.3937 0.290 Uiso 1 1 calc R U . . .
H74B H 0.1811 0.3645 0.3506 0.290 Uiso 1 1 calc R U . . .
H74C H 0.2072 0.4002 0.3782 0.290 Uiso 1 1 calc R U . . .
C037 C 0.2588(5) 0.1518(5) 0.3043(5) 0.113(5) Uani 1 1 d D . . . .
H037 H 0.2456 0.1365 0.3160 0.135 Uiso 1 1 calc R U . . .
C60 C 0.4262(9) -0.1844(9) 0.2440(7) 0.262(10) Uani 1 1 d D U . . .
H60A H 0.4490 -0.1905 0.2677 0.393 Uiso 1 1 d R U . . .
H60B H 0.4319 -0.1637 0.2284 0.393 Uiso 1 1 d R U . . .
H60C H 0.4171 -0.2097 0.2286 0.393 Uiso 1 1 d R U . . .
C38 C 0.2603(5) 0.3339(4) 0.2421(4) 0.095(4) Uani 1 1 d . . . . .
C038 C 0.5370(5) 0.5405(5) 0.3625(4) 0.123(5) Uani 1 1 d . . . . .
H03W H 0.5577 0.5609 0.3736 0.148 Uiso 1 1 calc R U . . .
H03Y H 0.5389 0.5280 0.3395 0.148 Uiso 1 1 calc R U . . .
C40 C 0.5781(9) -0.0888(10) 0.4009(10) 0.231(8) Uani 1 1 d D U . . .
C039 C 0.3154(4) 0.1094(5) 0.3496(4) 0.117(5) Uani 1 1 d . . . . .
H03Z H 0.2964 0.0880 0.3464 0.141 Uiso 1 1 calc R U . . .
H H 0.3369 0.0960 0.3469 0.141 Uiso 1 1 calc R U . . .
C45 C 0.4163(8) -0.1844(8) 0.3072(6) 0.262(10) Uani 1 1 d D U . . .
H45A H 0.4132 -0.2145 0.3069 0.393 Uiso 1 1 calc R U . . .
H45B H 0.3998 -0.1714 0.3173 0.393 Uiso 1 1 calc DR U . . .
H45C H 0.4425 -0.1773 0.3241 0.393 Uiso 1 1 calc R U . . .
C040 C 0.4409(5) -0.0347(5) 0.3363(4) 0.118(5) Uani 1 1 d . . . . .
H04M H 0.4282 -0.0077 0.3335 0.142 Uiso 1 1 calc R U . . .
H04Q H 0.4385 -0.0498 0.3579 0.142 Uiso 1 1 calc R U . . .
C041 C 0.2280(5) 0.3503(5) 0.2153(5) 0.139(6) Uani 1 1 d . . . . .
H041 H 0.2070 0.3549 0.2210 0.167 Uiso 1 1 calc R U . . .
C41 C 0.6573(8) 0.1241(8) 0.4680(9) 0.252(11) Uani 1 1 d D U . . .
C042 C 0.5000(5) 0.6043(8) 0.3453(5) 0.146(7) Uani 1 1 d . . . . .
H042 H 0.5236 0.6169 0.3604 0.175 Uiso 1 1 calc R U . . .
C9 C 0.6588(9) 0.1211(9) 0.5080(8) 0.264(13) Uani 1 1 d D U . . .
H9A H 0.6348 0.1272 0.5089 0.396 Uiso 1 1 d R U . . .
H9B H 0.6760 0.1444 0.5187 0.396 Uiso 1 1 d R U . . .
H9C H 0.6699 0.0963 0.5235 0.396 Uiso 1 1 d R U . . .
C043 C 0.3267(4) 0.3908(5) 0.1012(4) 0.111(5) Uani 1 1 d . . . . .
C4 C 0.6183(7) 0.2711(8) 0.4988(7) 0.222(9) Uani 1 1 d D U . . .
H4A H 0.6101 0.2764 0.4708 0.334 Uiso 1 1 d R U . . .
H4B H 0.6208 0.2413 0.5037 0.334 Uiso 1 1 d R U . . .
H4C H 0.6426 0.2845 0.5137 0.334 Uiso 1 1 d R U . . .
C59 C 0.3679(8) -0.1819(9) 0.2421(7) 0.266(10) Uani 1 1 d D U . . .
H59A H 0.3519 -0.1573 0.2347 0.399 Uiso 1 1 d R U . . .
H59B H 0.3611 -0.1992 0.2594 0.399 Uiso 1 1 d R U . . .
H59C H 0.3642 -0.1976 0.2185 0.399 Uiso 1 1 d R U . . .
C50 C 0.4336(8) 0.2857(7) 0.5396(5) 0.215(9) Uani 1 1 d . U . . .
H50A H 0.4599 0.2947 0.5520 0.323 Uiso 1 1 d R U . . .
H50B H 0.4306 0.2645 0.5200 0.323 Uiso 1 1 d R U . . .
H50C H 0.4265 0.2742 0.5595 0.323 Uiso 1 1 d R U . . .
C5 C 0.5848(7) 0.2515(7) 0.5300(7) 0.251(10) Uani 1 1 d D U . . .
H5A H 0.5688 0.2579 0.5432 0.377 Uiso 1 1 d R U . . .
H5B H 0.6083 0.2389 0.5487 0.377 Uiso 1 1 d R U . . .
H5C H 0.5717 0.2322 0.5084 0.377 Uiso 1 1 d R U . . .
C046 C 0.3541(6) 0.1667(7) 0.4644(5) 0.159(8) Uani 1 1 d . . . . .
H046 H 0.3639 0.1772 0.4903 0.191 Uiso 1 1 calc R U . . .
C73 C 0.4816(6) -0.0272(6) 0.3473(5) 0.124(5) Uani 1 1 d . U . . .
C048 C 0.2923(5) 0.0292(5) 0.1319(4) 0.131(6) Uani 1 1 d . . . . .
C049 C 0.6015(5) 0.4982(5) 0.5055(4) 0.113(5) Uani 1 1 d . . . . .
C27 C 0.3088(7) 0.1804(9) 0.5070(6) 0.231(10) Uani 1 1 d . U . . .
H27A H 0.3328 0.1670 0.5232 0.347 Uiso 1 1 calc R U . . .
H27B H 0.2921 0.1787 0.5201 0.347 Uiso 1 1 calc R U . . .
H27C H 0.3133 0.2094 0.5030 0.347 Uiso 1 1 calc R U . . .
C053 C 0.5258(5) 0.1430(6) 0.4806(4) 0.152(7) Uani 1 1 d . . . . .
H05J H 0.5346 0.1175 0.4726 0.182 Uiso 1 1 calc R U . . .
H05K H 0.5484 0.1601 0.4948 0.182 Uiso 1 1 calc R U . . .
C66 C 0.2540(8) 0.1828(10) 0.4421(8) 0.245(11) Uani 1 1 d . U . . .
H66A H 0.2557 0.1943 0.4190 0.367 Uiso 1 1 calc R U . . .
H66B H 0.2513 0.2052 0.4581 0.367 Uiso 1 1 calc R U . . .
H66C H 0.2321 0.1645 0.4339 0.367 Uiso 1 1 calc R U . . .
C30 C 0.3119(7) 0.4501(8) 0.2455(7) 0.180(8) Uani 1 1 d D U . . .
C061 C 0.5746(6) 0.0954(8) 0.5484(5) 0.191(10) Uani 1 1 d . . . . .
H06G H 0.5951 0.1081 0.5710 0.286 Uiso 1 1 calc R U . . .
H06H H 0.5760 0.1045 0.5243 0.286 Uiso 1 1 calc R U . . .
H06I H 0.5769 0.0653 0.5505 0.286 Uiso 1 1 calc R U . . .
C54 C 0.2282(7) 0.0538(6) 0.0893(7) 0.194(9) Uani 1 1 d . U . . .
H54A H 0.2186 0.0638 0.1078 0.291 Uiso 1 1 calc R U . . .
H54B H 0.2072 0.0448 0.0651 0.291 Uiso 1 1 calc R U . . .
H54C H 0.2419 0.0761 0.0835 0.291 Uiso 1 1 calc R U . . .
C51 C 0.3348(6) 0.4629(8) 0.2856(7) 0.179(6) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 Ti1 3.181(4) . ?
Ti01 O0A 2.123(9) . ?
Ti01 O0C 2.064(10) . ?
Ti01 O0M 1.942(9) . ?
Ti01 O0O 1.799(9) . ?
Ti01 O0P 2.087(9) . ?
Ti01 O09 1.831(8) . ?
Ti1 Ti07 3.079(5) . ?
Ti1 O0C 2.021(10) . ?
Ti1 O0F 1.908(9) . ?
Ti1 O0M 2.011(10) . ?
Ti1 O4 2.062(15) . ?
Ti1 O014 1.762(9) . ?
Ti1 O15 1.940(16) . ?
Ti02 Ti05 3.216(5) . ?
Ti02 O0B 1.831(8) . ?
Ti02 O0D 1.974(9) . ?
Ti02 O0E 2.129(10) . ?
Ti02 O0G 2.093(8) . ?
Ti02 O0H 1.808(10) . ?
Ti02 O0S 2.098(8) . ?
Ti03 Ti07 3.171(4) . ?
Ti03 O0F 1.932(8) . ?
Ti03 O00J 2.133(10) . ?
Ti03 O0N 2.144(10) 2_655 ?
Ti03 O0Q 2.082(9) . ?
Ti03 O00U 1.859(9) . ?
Ti03 O00W 1.787(10) . ?
Ti04 Ti08 3.192(5) . ?
Ti04 O0I 2.132(9) . ?
Ti04 O0K 2.137(10) . ?
Ti04 O0L 1.906(9) . ?
Ti04 O0R 1.844(9) . ?
Ti04 O0T 2.063(9) . ?
Ti04 O00V 1.859(11) . ?
Ti05 Ti08 3.071(4) . ?
Ti05 O0D 2.000(10) . ?
Ti05 O0E 1.984(9) . ?
Ti05 O0L 1.889(8) . ?
Ti05 O00Y 1.737(9) . ?
Ti05 O1 2.091(15) . ?
Ti05 O2 2.088(15) . ?
Ti07 O0F 2.013(8) . ?
Ti07 O0M 1.868(10) . ?
Ti07 O0Q 1.951(10) . ?
Ti07 O6 1.94(2) . ?
Ti07 O012 1.754(12) . ?
Ti08 O0D 1.841(8) . ?
Ti08 O0L 2.034(10) . ?
Ti08 O0T 2.005(9) . ?
Ti08 O3 2.440(19) . ?
Ti08 O8 1.851(15) . ?
Ti08 O013 1.700(13) . ?
O0A C00X 1.242(15) . ?
O0B C010 1.348(14) . ?
O0C C01K 1.35(2) . ?
O0E C02P 1.395(19) . ?
O0G C70 1.242(10) . ?
O0H C01G 1.344(17) . ?
O0I C00X 1.256(15) . ?
O00J C01I 1.263(11) . ?
O0K C42 1.298(14) . ?
O0N Ti03 2.144(10) 2_655 ?
O0N C011 1.277(13) . ?
O0O C01S 1.38(2) . ?
O0P C42 1.218(16) . ?
O0Q C57 1.45(2) . ?
O0R C020 1.407(17) . ?
O0S C58 1.250(12) . ?
O0T C02N 1.493(18) . ?
O00U C01L 1.44(2) . ?
O00V C01C 1.282(15) . ?
O00W C43 1.314(18) . ?
O00Y C01U 1.433(16) . ?
O1 C30 1.274(10) . ?
O2 C51 1.272(10) . ?
O4 C23 1.283(10) . ?
O5 C30 1.20(3) . ?
O7 C23 1.32(3) . ?
O09 C016 1.341(19) . ?
O012 C029 1.39(2) . ?
O013 C39 1.422(18) . ?
O014 C03C 1.430(17) . ?
O15 C44 1.269(10) . ?
O17 C51 1.28(2) . ?
O23 C44 1.25(3) . ?
C00X C42 1.49(2) . ?
C70 O0G 1.242(10) 2_655 ?
C70 C58 1.58(3) . ?
C34 H34 0.9500 . ?
C34 C1 1.36(2) . ?
C34 C21 1.42(2) . ?
C01B C01E 1.521(17) . ?
C01B C010 1.396(17) . ?
C01B C025 1.432(18) . ?
C01C C01D 1.373(19) . ?
C01C C02G 1.345(19) . ?
C01D C02H 1.564(19) . ?
C01D C02O 1.33(2) . ?
C01E H01A 0.9900 . ?
C01E H01B 0.9900 . ?
C01E C37 1.50(2) . ?
C01G C01N 1.34(2) . ?
C01G C027 1.38(2) . ?
C01H C01S 1.38(2) . ?
C01H C02I 1.37(2) . ?
C01H C039 1.554(19) . ?
C01I O00J 1.263(11) 2_655 ?
C01I C011 1.44(3) . ?
C01J C01V 1.400(19) . ?
C01J C02J 1.40(2) . ?
C01J C034 1.49(2) . ?
C01K C019 1.39(2) . ?
C01K C032 1.42(2) . ?
C01L C01T 1.48(2) . ?
C01L C02F 1.25(2) . ?
C01M C01V 1.405(18) . ?
C01M C01Z 1.500(18) . ?
C01M C03C 1.33(2) . ?
C01N C038 1.55(2) . ?
C01N C042 1.28(2) . ?
C01O C43 1.349(19) . ?
C01O C04A 1.595(19) . ?
C01O C04H 1.47(2) . ?
C01P C03E 1.390(17) . ?
C01P C010 1.456(17) . ?
C01P C038 1.545(18) . ?
C01Q C02A 1.52(2) . ?
C01Q C016 1.39(2) . ?
C01Q C053 1.41(2) . ?
C01R H01R 0.9500 . ?
C01R C02C 1.39(2) . ?
C01R C024 1.46(2) . ?
C01S C026 1.34(2) . ?
C01T C03F 1.408(19) . ?
C01T C03J 1.30(2) . ?
C01U C03G 1.299(19) . ?
C01U C031 1.52(2) . ?
C01V H01V 0.9500 . ?
C01X H01C 0.9900 . ?
C01X H01D 0.9900 . ?
C01X C01Y 1.46(2) . ?
C01X C03G 1.48(2) . ?
C01Y C02P 1.45(2) . ?
C01Y C04O 1.47(2) . ?
C01Z H01E 0.9900 . ?
C01Z H01F 0.9900 . ?
C01Z C019 1.59(2) . ?
C1 C32 1.35(2) . ?
C1 C2 1.51(3) . ?
C02A H02A 0.9900 . ?
C02A H02B 0.9900 . ?
C02A C035 1.34(2) . ?
C02C C02K 1.37(2) . ?
C02C C46 1.50(2) . ?
C02D H02D 0.9500 . ?
C02D C03A 1.36(2) . ?
C02D C019 1.45(2) . ?
C02E C03S 1.59(2) . ?
C02E C03W 1.44(2) . ?
C02E C016 1.34(2) . ?
C02F C03T 1.43(2) . ?
C02F C04A 1.49(2) . ?
C02G C19 1.41(2) . ?
C02G C033 1.56(2) . ?
C02H H02C 0.9900 . ?
C02H H02E 0.9900 . ?
C02H C02Z 1.59(2) . ?
C02I H02I 0.9500 . ?
C02I C03B 1.47(2) . ?
C02J H02J 0.9500 . ?
C02J C023 1.314(19) . ?
C02K H02K 0.9500 . ?
C02K C02Z 1.40(2) . ?
C43 C03L 1.36(2) . ?
C02M C03D 1.32(2) . ?
C02M C63 1.49(3) . ?
C02M C041 1.48(2) . ?
C02N C02Z 1.40(2) . ?
C02N C024 1.38(2) . ?
C02O H02O 0.9500 . ?
C02O C021 1.40(2) . ?
C02P C030 1.34(2) . ?
C02R H02F 0.9900 . ?
C02R H02G 0.9900 . ?
C02R C02V 1.57(2) . ?
C02R C031 1.460(19) . ?
C02V C03D 1.32(2) . ?
C02V C020 1.43(2) . ?
C57 C26 1.40(2) . ?
C57 C73 1.34(2) . ?
C02Y H02H 0.9900 . ?
C02Y H02L 0.9900 . ?
C02Y C21 1.46(2) . ?
C02Y C024 1.41(2) . ?
C32 H32 0.9500 . ?
C32 C37 1.36(2) . ?
C03A C03N 1.52(3) . ?
C03A C037 1.452(10) . ?
C03B C25 1.56(3) . ?
C03B C046 1.39(2) . ?
C03C C023 1.39(2) . ?
C03D H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03E C018 1.301(18) . ?
C03F H03A 0.9900 . ?
C03F H03B 0.9900 . ?
C03F C023 1.63(2) . ?
C03G C03U 1.47(2) . ?
C03H H03C 0.9900 . ?
C03H H03F 0.9900 . ?
C03H C027 1.57(2) . ?
C03H C030 1.51(2) . ?
C28 C04D 1.45(2) . ?
C28 C04O 1.38(2) . ?
C28 C15 1.58(3) . ?
C03J H03J 0.9500 . ?
C03J C048 1.44(2) . ?
C03K H03K 0.9500 . ?
C03K C031 1.464(18) . ?
C03K C043 1.43(2) . ?
C03L C36 1.38(2) . ?
C03L C040 1.60(2) . ?
C03N C05I 1.46(2) . ?
C03N C05K 1.46(3) . ?
C03N C05P 1.465(10) . ?
C03P H03G 0.9800 . ?
C03P H03H 0.9800 . ?
C03P H03I 0.9800 . ?
C03P C04C 1.43(2) . ?
C25 C24 1.52(4) . ?
C25 C27 1.57(3) . ?
C25 C66 1.54(4) . ?
C03S H03L 0.9900 . ?
C03S H03M 0.9900 . ?
C03S C026 1.57(2) . ?
C03T H03T 0.9500 . ?
C03T C048 1.47(2) . ?
C03U H03U 0.9500 . ?
C03U C043 1.39(2) . ?
C26 C04P 1.47(2) . ?
C26 C04R 1.54(2) . ?
C03W H03N 0.9900 . ?
C03W H03O 0.9900 . ?
C03W C04I 1.430(10) . ?
C03X H03X 0.9500 . ?
C03X C56 1.32(3) . ?
C03X C73 1.40(3) . ?
C03Y H03P 0.9800 . ?
C03Y H03Q 0.9800 . ?
C03Y H03R 0.9800 . ?
C03Y C049 1.402(19) . ?
C37 C39 1.36(2) . ?
C04A H04A 0.9900 . ?
C04A H04B 0.9900 . ?
C46 C20 1.38(3) . ?
C46 C49 1.48(4) . ?
C46 C50 1.57(3) . ?
C04C C04I 1.55(2) . ?
C04C C06F 1.40(2) . ?
C04C C061 1.58(3) . ?
C04D H04D 0.9500 . ?
C04D C030 1.38(2) . ?
C69 H69 0.9500 . ?
C69 C05C 1.46(3) . ?
C69 C027 1.43(2) . ?
C04H H04H 0.9500 . ?
C04H C04U 1.378(10) . ?
C04I C053 1.40(2) . ?
C56 C04P 1.44(3) . ?
C56 C40 1.67(4) . ?
C04L H04C 0.9800 . ?
C04L H04E 0.9800 . ?
C04L H04F 0.9800 . ?
C04L C049 1.56(2) . ?
C04N H04N 0.9500 . ?
C04N C04S 1.366(10) . ?
C04N C035 1.49(3) . ?
C04O H04O 0.9500 . ?
C04P H04P 0.9500 . ?
C04R H04G 0.9900 . ?
C04R H04I 0.9900 . ?
C04R C04V 1.42(3) . ?
C04S C18 1.47(3) . ?
C04S C41 1.66(4) . ?
C04U C36 1.40(3) . ?
C04U C61 1.480(10) . ?
C04V C18 1.35(3) . ?
C04V C029 1.42(3) . ?
C18 H18 0.9500 . ?
C36 H36 0.9500 . ?
C04Z H04J 0.9800 . ?
C04Z H04K 0.9800 . ?
C04Z H04L 0.9800 . ?
C04Z C049 1.62(2) . ?
C39 C21 1.43(2) . ?
C05C C35 1.57(3) . ?
C05C C042 1.30(2) . ?
C24 H24A 0.9803 . ?
C24 H24B 0.9788 . ?
C24 H24C 0.9804 . ?
C05I H05A 0.9800 . ?
C05I H05B 0.9800 . ?
C05I H05C 0.9800 . ?
C05K H05D 0.9800 . ?
C05K H05E 0.9800 . ?
C05K H05F 0.9800 . ?
C05P H05G 0.9800 . ?
C05P H05H 0.9800 . ?
C05P H05I 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.44(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C35 1.49(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C2 1.45(3) . ?
C49 H49A 0.9802 . ?
C49 H49B 0.9805 . ?
C49 H49C 0.9787 . ?
C06D H06A 0.9795 . ?
C06D H06B 0.9801 . ?
C06D H06C 0.9801 . ?
C06D C29 1.69(3) . ?
C06F H06D 0.9800 . ?
C06F H06E 0.9800 . ?
C06F H06F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.44(3) . ?
C72 H72A 0.9798 . ?
C72 H72B 0.9798 . ?
C72 H72C 0.9803 . ?
C72 C12 1.440(10) . ?
C6 H6A 0.9802 . ?
C6 H6B 0.9797 . ?
C6 H6C 0.9800 . ?
C6 C40 1.457(10) . ?
C11 H11A 0.9799 . ?
C11 H11B 0.9799 . ?
C11 H11C 0.9793 . ?
C11 C41 1.461(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.454(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C034 1.50(3) . ?
C011 O0N 1.277(13) 2_655 ?
C19 H19 0.9500 . ?
C19 C021 1.44(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C034 1.43(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C034 1.55(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C15 1.457(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9804 . ?
C64 H64C 0.9799 . ?
C64 C63 1.59(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C63 1.468(10) . ?
C58 O0S 1.250(12) 2_655 ?
C63 C62 1.57(3) . ?
C61 C60 1.471(10) . ?
C61 C45 1.479(10) . ?
C61 C59 1.461(10) . ?
C018 C025 1.366(18) . ?
C018 C049 1.582(19) . ?
C8 H8A 0.9801 . ?
C8 H8B 0.9799 . ?
C8 H8C 0.9801 . ?
C8 C40 1.42(3) . ?
C020 C38 1.37(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C35 1.46(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C40 1.59(3) . ?
C021 C12 1.47(3) . ?
C44 C23 1.457(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C71 H71A 0.9794 . ?
C71 H71B 0.9809 . ?
C71 H71C 0.9794 . ?
C71 C67 1.55(3) . ?
C025 H025 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C67 1.42(3) . ?
C67 C53 1.68(3) . ?
C67 C043 1.59(2) . ?
C026 C046 1.43(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C12 C74 1.52(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C29 1.58(3) . ?
C29 C048 1.44(3) . ?
C29 C54 1.48(3) . ?
C029 C035 1.46(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C35 1.461(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C41 1.454(10) . ?
C032 C037 1.41(2) . ?
C032 C039 1.61(2) . ?
C033 H03S 0.9900 . ?
C033 H03V 0.9900 . ?
C033 C38 1.528(19) . ?
C2 C4 1.450(10) . ?
C2 C5 1.449(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C037 H037 0.9500 . ?
C60 H60A 0.9795 . ?
C60 H60B 0.9802 . ?
C60 H60C 0.9795 . ?
C38 C041 1.35(2) . ?
C038 H03W 0.9900 . ?
C038 H03Y 0.9900 . ?
C039 H03Z 0.9900 . ?
C039 H 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C040 H04M 0.9900 . ?
C040 H04Q 0.9900 . ?
C040 C73 1.49(2) . ?
C041 H041 0.9500 . ?
C41 C9 1.49(3) . ?
C042 H042 0.9500 . ?
C9 H9A 0.9801 . ?
C9 H9B 0.9804 . ?
C9 H9C 0.9805 . ?
C4 H4A 0.9802 . ?
C4 H4B 0.9795 . ?
C4 H4C 0.9790 . ?
C59 H59A 0.9798 . ?
C59 H59B 0.9799 . ?
C59 H59C 0.9801 . ?
C50 H50A 0.9799 . ?
C50 H50B 0.9793 . ?
C50 H50C 0.9798 . ?
C5 H5A 0.9796 . ?
C5 H5B 0.9801 . ?
C5 H5C 0.9806 . ?
C046 H046 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C053 H05J 0.9900 . ?
C053 H05K 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C30 C51 1.453(10) . ?
C061 H06G 0.9800 . ?
C061 H06H 0.9800 . ?
C061 H06I 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O0A Ti01 Ti1 118.5(2) . . ?
O0C Ti01 Ti1 38.4(3) . . ?
O0C Ti01 O0A 82.2(4) . . ?
O0C Ti01 O0P 89.3(4) . . ?
O0M Ti01 Ti1 37.2(3) . . ?
O0M Ti01 O0A 154.9(4) . . ?
O0M Ti01 O0C 75.1(4) . . ?
O0M Ti01 O0P 91.7(4) . . ?
O0O Ti01 Ti1 100.9(3) . . ?
O0O Ti01 O0A 88.5(4) . . ?
O0O Ti01 O0C 88.8(4) . . ?
O0O Ti01 O0M 101.3(4) . . ?
O0O Ti01 O0P 165.8(4) . . ?
O0O Ti01 O09 94.8(4) . . ?
O0P Ti01 Ti1 86.2(3) . . ?
O0P Ti01 O0A 77.3(4) . . ?
O09 Ti01 Ti1 139.8(3) . . ?
O09 Ti01 O0A 98.5(4) . . ?
O09 Ti01 O0C 176.4(4) . . ?
O09 Ti01 O0M 103.6(5) . . ?
O09 Ti01 O0P 87.3(4) . . ?
Ti07 Ti1 Ti01 70.93(10) . . ?
O0C Ti1 Ti01 39.4(3) . . ?
O0C Ti1 Ti07 108.0(3) . . ?
O0C Ti1 O4 89.2(5) . . ?
O0F Ti1 Ti01 108.0(3) . . ?
O0F Ti1 Ti07 39.5(2) . . ?
O0F Ti1 O0C 146.9(4) . . ?
O0F Ti1 O0M 72.5(4) . . ?
O0F Ti1 O4 84.0(5) . . ?
O0F Ti1 O15 109.0(6) . . ?
O0M Ti1 Ti01 35.7(3) . . ?
O0M Ti1 Ti07 35.9(3) . . ?
O0M Ti1 O0C 74.6(4) . . ?
O0M Ti1 O4 82.1(6) . . ?
O4 Ti1 Ti01 88.7(5) . . ?
O4 Ti1 Ti07 70.1(5) . . ?
O014 Ti1 Ti01 111.6(4) . . ?
O014 Ti1 Ti07 128.8(4) . . ?
O014 Ti1 O0C 97.7(4) . . ?
O014 Ti1 O0F 102.0(4) . . ?
O014 Ti1 O0M 122.8(5) . . ?
O014 Ti1 O4 155.2(7) . . ?
O014 Ti1 O15 82.3(7) . . ?
O15 Ti1 Ti01 136.3(5) . . ?
O15 Ti1 Ti07 132.8(6) . . ?
O15 Ti1 O0C 99.7(6) . . ?
O15 Ti1 O0M 154.5(7) . . ?
O15 Ti1 O4 73.0(8) . . ?
O0B Ti02 Ti05 140.8(3) . . ?
O0B Ti02 O0D 105.1(4) . . ?
O0B Ti02 O0E 175.9(4) . . ?
O0B Ti02 O0G 95.8(4) . . ?
O0B Ti02 O0S 87.4(4) . . ?
O0D Ti02 Ti05 36.3(3) . . ?
O0D Ti02 O0E 73.1(4) . . ?
O0D Ti02 O0G 154.7(3) . . ?
O0D Ti02 O0S 89.3(4) . . ?
O0E Ti02 Ti05 37.0(2) . . ?
O0G Ti02 Ti05 120.3(2) . . ?
O0G Ti02 O0E 85.1(3) . . ?
O0G Ti02 O0S 77.4(3) . . ?
O0H Ti02 Ti05 102.2(3) . . ?
O0H Ti02 O0B 93.6(4) . . ?
O0H Ti02 O0D 105.1(4) . . ?
O0H Ti02 O0E 90.4(4) . . ?
O0H Ti02 O0G 87.4(4) . . ?
O0H Ti02 O0S 164.8(4) . . ?
O0S Ti02 Ti05 86.3(3) . . ?
O0S Ti02 O0E 89.0(3) . . ?
O0F Ti03 Ti07 37.4(2) . . ?
O0F Ti03 O00J 154.0(4) . . ?
O0F Ti03 O0N 86.7(4) . 2_655 ?
O0F Ti03 O0Q 74.0(4) . . ?
O00J Ti03 Ti07 119.9(2) . . ?
O00J Ti03 O0N 76.9(4) . 2_655 ?
O0N Ti03 Ti07 84.9(2) 2_655 . ?
O0Q Ti03 Ti07 36.7(3) . . ?
O0Q Ti03 O00J 85.5(4) . . ?
O0Q Ti03 O0N 88.4(4) . 2_655 ?
O00U Ti03 Ti07 140.5(3) . . ?
O00U Ti03 O0F 103.5(4) . . ?
O00U Ti03 O00J 95.9(4) . . ?
O00U Ti03 O0N 88.1(4) . 2_655 ?
O00U Ti03 O0Q 175.9(4) . . ?
O00W Ti03 Ti07 101.8(3) . . ?
O00W Ti03 O0F 105.1(4) . . ?
O00W Ti03 O00J 90.7(4) . . ?
O00W Ti03 O0N 167.5(4) . 2_655 ?
O00W Ti03 O0Q 90.7(4) . . ?
O00W Ti03 O00U 93.1(4) . . ?
O0I Ti04 Ti08 118.0(3) . . ?
O0I Ti04 O0K 77.5(4) . . ?
O0K Ti04 Ti08 83.9(3) . . ?
O0L Ti04 Ti08 37.3(3) . . ?
O0L Ti04 O0I 153.9(4) . . ?
O0L Ti04 O0K 89.1(4) . . ?
O0L Ti04 O0T 74.4(4) . . ?
O0R Ti04 Ti08 139.3(3) . . ?
O0R Ti04 O0I 97.8(4) . . ?
O0R Ti04 O0K 85.9(4) . . ?
O0R Ti04 O0L 103.5(4) . . ?
O0R Ti04 O0T 174.4(4) . . ?
O0R Ti04 O00V 92.7(4) . . ?
O0T Ti04 Ti08 37.7(2) . . ?
O0T Ti04 O0I 83.0(3) . . ?
O0T Ti04 O0K 88.8(4) . . ?
O00V Ti04 Ti08 105.6(3) . . ?
O00V Ti04 O0I 89.3(4) . . ?
O00V Ti04 O0K 166.4(4) . . ?
O00V Ti04 O0L 104.4(4) . . ?
O00V Ti04 O0T 92.9(4) . . ?
Ti08 Ti05 Ti02 69.98(9) . . ?
O0D Ti05 Ti02 35.7(2) . . ?
O0D Ti05 Ti08 35.2(2) . . ?
O0D Ti05 O1 159.5(5) . . ?
O0D Ti05 O2 89.8(6) . . ?
O0E Ti05 Ti02 40.2(3) . . ?
O0E Ti05 Ti08 108.5(3) . . ?
O0E Ti05 O0D 75.8(4) . . ?
O0E Ti05 O1 102.8(4) . . ?
O0E Ti05 O2 91.2(5) . . ?
O0L Ti05 Ti02 108.6(3) . . ?
O0L Ti05 Ti08 40.2(3) . . ?
O0L Ti05 O0D 72.9(4) . . ?
O0L Ti05 O0E 148.4(4) . . ?
O0L Ti05 O1 105.1(5) . . ?
O0L Ti05 O2 84.9(5) . . ?
O00Y Ti05 Ti02 109.9(4) . . ?
O00Y Ti05 Ti08 128.4(4) . . ?
O00Y Ti05 O0D 120.2(5) . . ?
O00Y Ti05 O0E 94.6(4) . . ?
O00Y Ti05 O0L 104.4(4) . . ?
O00Y Ti05 O1 80.2(6) . . ?
O00Y Ti05 O2 150.0(7) . . ?
O1 Ti05 Ti02 140.6(4) . . ?
O1 Ti05 Ti08 134.1(4) . . ?
O2 Ti05 Ti02 93.3(5) . . ?
O2 Ti05 Ti08 76.8(5) . . ?
O2 Ti05 O1 69.7(7) . . ?
Ti1 Ti07 Ti03 70.99(10) . . ?
O0F Ti07 Ti1 37.1(2) . . ?
O0F Ti07 Ti03 35.6(2) . . ?
O0M Ti07 Ti1 39.1(3) . . ?
O0M Ti07 Ti03 108.8(3) . . ?
O0M Ti07 O0F 73.2(4) . . ?
O0M Ti07 O0Q 147.5(4) . . ?
O0M Ti07 O6 103.9(6) . . ?
O0Q Ti07 Ti1 108.4(3) . . ?
O0Q Ti07 Ti03 39.7(3) . . ?
O0Q Ti07 O0F 75.2(4) . . ?
O6 Ti07 Ti1 122.0(6) . . ?
O6 Ti07 Ti03 128.5(5) . . ?
O6 Ti07 O0F 143.5(7) . . ?
O6 Ti07 O0Q 96.7(5) . . ?
O012 Ti07 Ti1 130.1(4) . . ?
O012 Ti07 Ti03 110.6(4) . . ?
O012 Ti07 O0F 119.4(5) . . ?
O012 Ti07 O0M 106.3(5) . . ?
O012 Ti07 O0Q 95.8(5) . . ?
O012 Ti07 O6 96.5(8) . . ?
Ti05 Ti08 Ti04 70.73(10) . . ?
O0D Ti08 Ti04 107.7(3) . . ?
O0D Ti08 Ti05 38.7(3) . . ?
O0D Ti08 O0L 73.1(4) . . ?
O0D Ti08 O0T 145.7(4) . . ?
O0D Ti08 O3 80.8(5) . . ?
O0D Ti08 O8 91.2(5) . . ?
O0L Ti08 Ti04 34.6(2) . . ?
O0L Ti08 Ti05 36.8(2) . . ?
O0L Ti08 O3 76.6(5) . . ?
O0T Ti08 Ti04 39.0(3) . . ?
O0T Ti08 Ti05 107.1(3) . . ?
O0T Ti08 O0L 73.0(4) . . ?
O0T Ti08 O3 96.6(5) . . ?
O3 Ti08 Ti04 80.7(5) . . ?
O3 Ti08 Ti05 86.1(4) . . ?
O8 Ti08 Ti04 104.1(5) . . ?
O8 Ti08 Ti05 89.1(6) . . ?
O8 Ti08 O0L 103.4(7) . . ?
O8 Ti08 O0T 91.3(5) . . ?
O8 Ti08 O3 171.7(6) . . ?
O013 Ti08 Ti04 120.9(4) . . ?
O013 Ti08 Ti05 142.1(5) . . ?
O013 Ti08 O0D 110.3(5) . . ?
O013 Ti08 O0L 137.7(6) . . ?
O013 Ti08 O0T 98.4(5) . . ?
O013 Ti08 O3 63.1(6) . . ?
O013 Ti08 O8 118.3(8) . . ?
C00X O0A Ti01 113.4(9) . . ?
C010 O0B Ti02 135.5(8) . . ?
Ti1 O0C Ti01 102.3(5) . . ?
C01K O0C Ti01 134.4(9) . . ?
C01K O0C Ti1 123.3(9) . . ?
Ti02 O0D Ti05 108.0(4) . . ?
Ti08 O0D Ti02 141.9(5) . . ?
Ti08 O0D Ti05 106.1(5) . . ?
Ti05 O0E Ti02 102.8(4) . . ?
C02P O0E Ti02 128.0(8) . . ?
C02P O0E Ti05 128.7(8) . . ?
Ti1 O0F Ti03 141.9(5) . . ?
Ti1 O0F Ti07 103.4(4) . . ?
Ti03 O0F Ti07 107.0(4) . . ?
C70 O0G Ti02 116.5(9) . . ?
C01G O0H Ti02 140.2(9) . . ?
C00X O0I Ti04 114.6(10) . . ?
C01I O00J Ti03 114.1(10) . . ?
C42 O0K Ti04 112.5(10) . . ?
Ti04 O0L Ti08 108.2(4) . . ?
Ti05 O0L Ti04 145.6(6) . . ?
Ti05 O0L Ti08 103.0(4) . . ?
Ti01 O0M Ti1 107.1(5) . . ?
Ti07 O0M Ti01 145.0(5) . . ?
Ti07 O0M Ti1 105.0(4) . . ?
C011 O0N Ti03 111.5(11) . 2_655 ?
C01S O0O Ti01 136.6(9) . . ?
C42 O0P Ti01 113.7(9) . . ?
Ti07 O0Q Ti03 103.6(5) . . ?
C57 O0Q Ti03 127.7(9) . . ?
C57 O0Q Ti07 128.4(9) . . ?
C020 O0R Ti04 133.0(9) . . ?
C58 O0S Ti02 116.2(10) . . ?
Ti08 O0T Ti04 103.4(4) . . ?
C02N O0T Ti04 134.4(10) . . ?
C02N O0T Ti08 121.8(9) . . ?
C01L O00U Ti03 132.1(9) . . ?
C01C O00V Ti04 137.4(9) . . ?
C43 O00W Ti03 141.3(10) . . ?
C01U O00Y Ti05 144.5(9) . . ?
C30 O1 Ti05 125.9(17) . . ?
C51 O2 Ti05 120.8(18) . . ?
C23 O4 Ti1 117(2) . . ?
C016 O09 Ti01 132.8(10) . . ?
C029 O012 Ti07 144.9(12) . . ?
C39 O013 Ti08 165.8(11) . . ?
C03C O014 Ti1 143.2(11) . . ?
C44 O15 Ti1 126(2) . . ?
O0A C00X O0I 126.6(15) . . ?
O0A C00X C42 116.1(14) . . ?
O0I C00X C42 117.4(14) . . ?
O0G C70 O0G 129.9(17) 2_655 . ?
O0G C70 C58 115.0(8) 2_655 . ?
O0G C70 C58 115.0(8) . . ?
C1 C34 H34 116.6 . . ?
C1 C34 C21 127(2) . . ?
C21 C34 H34 116.6 . . ?
C010 C01B C01E 118.4(12) . . ?
C010 C01B C025 116.8(13) . . ?
C025 C01B C01E 124.7(12) . . ?
O00V C01C C01D 119.0(15) . . ?
O00V C01C C02G 121.0(15) . . ?
C02G C01C C01D 120.0(15) . . ?
C01C C01D C02H 116.5(14) . . ?
C02O C01D C01C 120.3(14) . . ?
C02O C01D C02H 122.6(14) . . ?
C01B C01E H01A 107.6 . . ?
C01B C01E H01B 107.6 . . ?
H01A C01E H01B 107.0 . . ?
C37 C01E C01B 119.0(11) . . ?
C37 C01E H01A 107.6 . . ?
C37 C01E H01B 107.6 . . ?
O0H C01G C01N 121.1(16) . . ?
O0H C01G C027 115.4(15) . . ?
C01N C01G C027 123.5(17) . . ?
C01S C01H C039 120.6(16) . . ?
C02I C01H C01S 119.7(15) . . ?
C02I C01H C039 119.6(16) . . ?
O00J C01I O00J 126(2) 2_655 . ?
O00J C01I C011 117.2(10) 2_655 . ?
O00J C01I C011 117.2(10) . . ?
C01V C01J C02J 117.1(14) . . ?
C01V C01J C034 124.8(17) . . ?
C02J C01J C034 118.1(15) . . ?
O0C C01K C019 125.9(19) . . ?
O0C C01K C032 119.8(14) . . ?
C019 C01K C032 114.2(19) . . ?
O00U C01L C01T 105.7(18) . . ?
C02F C01L O00U 125.7(16) . . ?
C02F C01L C01T 128.6(16) . . ?
C01V C01M C01Z 119.4(15) . . ?
C03C C01M C01V 119.5(13) . . ?
C03C C01M C01Z 121.1(13) . . ?
C01G C01N C038 121.9(15) . . ?
C042 C01N C01G 117.0(17) . . ?
C042 C01N C038 119.9(15) . . ?
C43 C01O C04A 123.0(14) . . ?
C43 C01O C04H 119.6(15) . . ?
C04H C01O C04A 117.2(15) . . ?
C03E C01P C010 118.5(12) . . ?
C03E C01P C038 119.2(13) . . ?
C010 C01P C038 122.1(11) . . ?
C016 C01Q C02A 120.9(15) . . ?
C016 C01Q C053 120.8(15) . . ?
C053 C01Q C02A 118.2(15) . . ?
C02C C01R H01R 115.6 . . ?
C02C C01R C024 128.8(16) . . ?
C024 C01R H01R 115.6 . . ?
C01H C01S O0O 115.5(15) . . ?
C026 C01S O0O 121.9(18) . . ?
C026 C01S C01H 122.5(19) . . ?
C03F C01T C01L 125.2(16) . . ?
C03J C01T C01L 112.3(15) . . ?
C03J C01T C03F 122.5(16) . . ?
O00Y C01U C031 110.6(14) . . ?
C03G C01U O00Y 121.1(15) . . ?
C03G C01U C031 127.7(13) . . ?
C01J C01V C01M 119.6(14) . . ?
C01J C01V H01V 120.2 . . ?
C01M C01V H01V 120.2 . . ?
H01C C01X H01D 107.8 . . ?
C01Y C01X H01C 109.1 . . ?
C01Y C01X H01D 109.1 . . ?
C01Y C01X C03G 112.4(14) . . ?
C03G C01X H01C 109.1 . . ?
C03G C01X H01D 109.1 . . ?
C02P C01Y C01X 125.1(14) . . ?
C02P C01Y C04O 116.3(19) . . ?
C04O C01Y C01X 118.5(15) . . ?
C01M C01Z H01E 108.6 . . ?
C01M C01Z H01F 108.6 . . ?
C01M C01Z C019 114.5(11) . . ?
H01E C01Z H01F 107.6 . . ?
C019 C01Z H01E 108.6 . . ?
C019 C01Z H01F 108.6 . . ?
C34 C1 C2 123(2) . . ?
C32 C1 C34 115(2) . . ?
C32 C1 C2 122(2) . . ?
C01Q C02A H02A 107.4 . . ?
C01Q C02A H02B 107.4 . . ?
H02A C02A H02B 107.0 . . ?
C035 C02A C01Q 119.5(15) . . ?
C035 C02A H02A 107.4 . . ?
C035 C02A H02B 107.4 . . ?
C01R C02C C46 122(2) . . ?
C02K C02C C01R 115.6(16) . . ?
C02K C02C C46 122(2) . . ?
C03A C02D H02D 120.6 . . ?
C03A C02D C019 118.7(16) . . ?
C019 C02D H02D 120.6 . . ?
C03W C02E C03S 117.2(15) . . ?
C016 C02E C03S 120.9(18) . . ?
C016 C02E C03W 121.9(17) . . ?
C01L C02F C03T 117.6(15) . . ?
C01L C02F C04A 121.8(18) . . ?
C03T C02F C04A 119.6(15) . . ?
C01C C02G C19 122.1(16) . . ?
C01C C02G C033 121.0(15) . . ?
C19 C02G C033 115.4(14) . . ?
C01D C02H H02C 109.7 . . ?
C01D C02H H02E 109.7 . . ?
C01D C02H C02Z 109.8(12) . . ?
H02C C02H H02E 108.2 . . ?
C02Z C02H H02C 109.7 . . ?
C02Z C02H H02E 109.7 . . ?
C01H C02I H02I 119.9 . . ?
C01H C02I C03B 120.3(14) . . ?
C03B C02I H02I 119.9 . . ?
C01J C02J H02J 118.5 . . ?
C023 C02J C01J 122.9(14) . . ?
C023 C02J H02J 118.5 . . ?
C02C C02K H02K 119.3 . . ?
C02C C02K C02Z 121.4(19) . . ?
C02Z C02K H02K 119.3 . . ?
O00W C43 C01O 117.9(16) . . ?
O00W C43 C03L 122.9(15) . . ?
C01O C43 C03L 119.1(18) . . ?
C03D C02M C63 127.2(18) . . ?
C03D C02M C041 119.5(14) . . ?
C041 C02M C63 113(2) . . ?
C02Z C02N O0T 117.8(18) . . ?
C024 C02N O0T 113.8(19) . . ?
C024 C02N C02Z 127.5(16) . . ?
C01D C02O H02O 118.3 . . ?
C01D C02O C021 123.4(15) . . ?
C021 C02O H02O 118.3 . . ?
O0E C02P C01Y 113.2(16) . . ?
C030 C02P O0E 123.3(14) . . ?
C030 C02P C01Y 123.5(17) . . ?
H02F C02R H02G 107.2 . . ?
C02V C02R H02F 107.8 . . ?
C02V C02R H02G 107.8 . . ?
C031 C02R H02F 107.8 . . ?
C031 C02R H02G 107.8 . . ?
C031 C02R C02V 117.9(14) . . ?
C03D C02V C02R 125.2(15) . . ?
C03D C02V C020 118.2(15) . . ?
C020 C02V C02R 116.5(16) . . ?
C26 C57 O0Q 118.2(19) . . ?
C73 C57 O0Q 122(2) . . ?
C73 C57 C26 119(2) . . ?
H02H C02Y H02L 107.6 . . ?
C21 C02Y H02H 108.7 . . ?
C21 C02Y H02L 108.7 . . ?
C024 C02Y H02H 108.7 . . ?
C024 C02Y H02L 108.7 . . ?
C024 C02Y C21 114.3(17) . . ?
C02K C02Z C02H 118.4(19) . . ?
C02N C02Z C02H 123.8(15) . . ?
C02N C02Z C02K 117.6(17) . . ?
C1 C32 H32 116.2 . . ?
C1 C32 C37 127.5(19) . . ?
C37 C32 H32 116.2 . . ?
C02D C03A C03N 119.8(17) . . ?
C02D C03A C037 118.2(16) . . ?
C037 C03A C03N 122.0(17) . . ?
C02I C03B C25 121.6(18) . . ?
C046 C03B C02I 116.8(16) . . ?
C046 C03B C25 120.9(17) . . ?
C01M C03C O014 118.5(15) . . ?
C01M C03C C023 121.7(13) . . ?
C023 C03C O014 118.4(17) . . ?
C02M C03D C02V 123.7(14) . . ?
C02M C03D H03D 118.2 . . ?
C02V C03D H03D 118.2 . . ?
C01P C03E H03E 118.1 . . ?
C018 C03E C01P 123.7(14) . . ?
C018 C03E H03E 118.1 . . ?
C01T C03F H03A 108.3 . . ?
C01T C03F H03B 108.3 . . ?
C01T C03F C023 116.1(13) . . ?
H03A C03F H03B 107.4 . . ?
C023 C03F H03A 108.3 . . ?
C023 C03F H03B 108.3 . . ?
C01U C03G C01X 123.7(13) . . ?
C01U C03G C03U 116.1(16) . . ?
C03U C03G C01X 120.2(13) . . ?
H03C C03H H03F 107.7 . . ?
C027 C03H H03C 108.8 . . ?
C027 C03H H03F 108.8 . . ?
C030 C03H H03C 108.8 . . ?
C030 C03H H03F 108.8 . . ?
C030 C03H C027 113.9(13) . . ?
C04D C28 C15 120.0(18) . . ?
C04O C28 C04D 119.8(16) . . ?
C04O C28 C15 120.1(15) . . ?
C01T C03J H03J 116.4 . . ?
C01T C03J C048 127.2(15) . . ?
C048 C03J H03J 116.4 . . ?
C031 C03K H03K 119.7 . . ?
C043 C03K H03K 119.7 . . ?
C043 C03K C031 120.5(14) . . ?
C43 C03L C040 114.9(15) . . ?
C36 C03L C43 121.8(18) . . ?
C36 C03L C040 122.5(17) . . ?
C05I C03N C03A 116.5(18) . . ?
C05I C03N C05P 97.6(18) . . ?
C05K C03N C03A 108.7(17) . . ?
C05K C03N C05I 113(2) . . ?
C05K C03N C05P 110(2) . . ?
C05P C03N C03A 110.9(19) . . ?
H03G C03P H03H 109.5 . . ?
H03G C03P H03I 109.5 . . ?
H03H C03P H03I 109.5 . . ?
C04C C03P H03G 109.5 . . ?
C04C C03P H03H 109.5 . . ?
C04C C03P H03I 109.5 . . ?
C03B C25 C27 113.0(19) . . ?
C24 C25 C03B 104(3) . . ?
C24 C25 C27 107(3) . . ?
C24 C25 C66 114(3) . . ?
C66 C25 C03B 113(3) . . ?
C66 C25 C27 106(3) . . ?
C02E C03S H03L 106.4 . . ?
C02E C03S H03M 106.4 . . ?
H03L C03S H03M 106.5 . . ?
C026 C03S C02E 123.6(15) . . ?
C026 C03S H03L 106.4 . . ?
C026 C03S H03M 106.4 . . ?
C02F C03T H03T 120.0 . . ?
C02F C03T C048 120.0(14) . . ?
C048 C03T H03T 120.0 . . ?
C03G C03U H03U 119.1 . . ?
C043 C03U C03G 121.9(15) . . ?
C043 C03U H03U 119.1 . . ?
C57 C26 C04P 122(2) . . ?
C57 C26 C04R 122.5(18) . . ?
C04P C26 C04R 115.2(19) . . ?
C02E C03W H03N 107.2 . . ?
C02E C03W H03O 107.2 . . ?
H03N C03W H03O 106.9 . . ?
C04I C03W C02E 120.3(14) . . ?
C04I C03W H03N 107.2 . . ?
C04I C03W H03O 107.2 . . ?
C56 C03X H03X 118.7 . . ?
C56 C03X C73 123(2) . . ?
C73 C03X H03X 118.7 . . ?
H03P C03Y H03Q 109.5 . . ?
H03P C03Y H03R 109.5 . . ?
H03Q C03Y H03R 109.5 . . ?
C049 C03Y H03P 109.5 . . ?
C049 C03Y H03Q 109.5 . . ?
C049 C03Y H03R 109.5 . . ?
C32 C37 C01E 126.0(18) . . ?
C32 C37 C39 112.7(17) . . ?
C39 C37 C01E 121.2(16) . . ?
C01O C04A H04A 107.1 . . ?
C01O C04A H04B 107.1 . . ?
C02F C04A C01O 120.8(14) . . ?
C02F C04A H04A 107.1 . . ?
C02F C04A H04B 107.1 . . ?
H04A C04A H04B 106.8 . . ?
C02C C46 C50 113(2) . . ?
C20 C46 C02C 118(2) . . ?
C20 C46 C49 105(2) . . ?
C20 C46 C50 111(2) . . ?
C49 C46 C02C 111(3) . . ?
C49 C46 C50 95(2) . . ?
C03P C04C C04I 107.1(16) . . ?
C03P C04C C061 109.5(19) . . ?
C04I C04C C061 108.5(15) . . ?
C06F C04C C03P 116.0(19) . . ?
C06F C04C C04I 107.4(18) . . ?
C06F C04C C061 108.2(18) . . ?
C28 C04D H04D 119.3 . . ?
C030 C04D C28 121.4(16) . . ?
C030 C04D H04D 119.3 . . ?
C05C C69 H69 121.4 . . ?
C027 C69 H69 121.4 . . ?
C027 C69 C05C 117.2(19) . . ?
C01O C04H H04H 119.7 . . ?
C01O C04H C04U 120.5(18) . . ?
C04U C04H H04H 119.7 . . ?
C03W C04I C04C 118.5(16) . . ?
C053 C04I C03W 114.4(15) . . ?
C053 C04I C04C 125.7(17) . . ?
C03X C56 C04P 122(3) . . ?
C03X C56 C40 129(3) . . ?
C04P C56 C40 109(3) . . ?
H04C C04L H04E 109.5 . . ?
H04C C04L H04F 109.5 . . ?
H04E C04L H04F 109.5 . . ?
C049 C04L H04C 109.5 . . ?
C049 C04L H04E 109.5 . . ?
C049 C04L H04F 109.5 . . ?
C04S C04N H04N 114.1 . . ?
C04S C04N C035 132(2) . . ?
C035 C04N H04N 114.1 . . ?
C01Y C04O H04O 120.4 . . ?
C28 C04O C01Y 119.3(17) . . ?
C28 C04O H04O 120.4 . . ?
C26 C04P H04P 123.5 . . ?
C56 C04P C26 113(2) . . ?
C56 C04P H04P 123.5 . . ?
C26 C04R H04G 108.7 . . ?
C26 C04R H04I 108.7 . . ?
H04G C04R H04I 107.6 . . ?
C04V C04R C26 114.4(16) . . ?
C04V C04R H04G 108.7 . . ?
C04V C04R H04I 108.7 . . ?
C04N C04S C18 114(2) . . ?
C04N C04S C41 119(2) . . ?
C18 C04S C41 126(2) . . ?
C36 C04U C04H 116.0(19) . . ?
C36 C04U C61 112(2) . . ?
C61 C04U C04H 131(2) . . ?
C18 C04V C04R 118(2) . . ?
C18 C04V C029 118(2) . . ?
C029 C04V C04R 123(2) . . ?
C04S C18 H18 119.2 . . ?
C04V C18 C04S 122(2) . . ?
C04V C18 H18 119.2 . . ?
C03L C36 H36 119.2 . . ?
C04U C36 C03L 121.6(19) . . ?
C04U C36 H36 119.2 . . ?
H04J C04Z H04K 109.5 . . ?
H04J C04Z H04L 109.5 . . ?
H04K C04Z H04L 109.5 . . ?
C049 C04Z H04J 109.5 . . ?
C049 C04Z H04K 109.5 . . ?
C049 C04Z H04L 109.5 . . ?
O013 C39 C21 112.6(17) . . ?
C37 C39 O013 118.4(16) . . ?
C37 C39 C21 128.5(17) . . ?
C69 C05C C35 110(2) . . ?
C042 C05C C69 116.0(19) . . ?
C042 C05C C35 134(2) . . ?
C25 C24 H24A 106.8 . . ?
C25 C24 H24B 111.6 . . ?
C25 C24 H24C 109.9 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.4 . . ?
H24B C24 H24C 109.5 . . ?
C03N C05I H05A 109.5 . . ?
C03N C05I H05B 109.5 . . ?
C03N C05I H05C 109.5 . . ?
H05A C05I H05B 109.5 . . ?
H05A C05I H05C 109.5 . . ?
H05B C05I H05C 109.5 . . ?
C03N C05K H05D 109.5 . . ?
C03N C05K H05E 109.5 . . ?
C03N C05K H05F 109.5 . . ?
H05D C05K H05E 109.5 . . ?
H05D C05K H05F 109.5 . . ?
H05E C05K H05F 109.5 . . ?
C03N C05P H05G 109.5 . . ?
C03N C05P H05H 109.5 . . ?
C03N C05P H05I 109.5 . . ?
H05G C05P H05H 109.5 . . ?
H05G C05P H05I 109.5 . . ?
H05H C05P H05I 109.5 . . ?
C46 C20 H20A 109.5 . . ?
C46 C20 H20B 109.5 . . ?
C46 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C31 H31A 109.5 . . ?
C35 C31 H31B 109.5 . . ?
C35 C31 H31C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C34 C21 C02Y 123.1(16) . . ?
C34 C21 C39 109.0(19) . . ?
C39 C21 C02Y 126.9(16) . . ?
C46 C49 H49A 107.8 . . ?
C46 C49 H49B 108.5 . . ?
C46 C49 H49C 112.0 . . ?
H49A C49 H49B 109.4 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H06A C06D H06B 109.5 . . ?
H06A C06D H06C 109.5 . . ?
H06B C06D H06C 109.5 . . ?
C29 C06D H06A 107.5 . . ?
C29 C06D H06B 110.4 . . ?
C29 C06D H06C 110.4 . . ?
C04C C06F H06D 109.5 . . ?
C04C C06F H06E 109.5 . . ?
C04C C06F H06F 109.5 . . ?
H06D C06F H06E 109.5 . . ?
H06D C06F H06F 109.5 . . ?
H06E C06F H06F 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C12 C72 H72A 111.8 . . ?
C12 C72 H72B 108.5 . . ?
C12 C72 H72C 108.1 . . ?
H6A C6 H6B 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.6 . . ?
C40 C6 H6A 107.4 . . ?
C40 C6 H6B 105.8 . . ?
C40 C6 H6C 115.0 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.4 . . ?
H11B C11 H11C 109.4 . . ?
C41 C11 H11A 111.8 . . ?
C41 C11 H11B 112.1 . . ?
C41 C11 H11C 104.4 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C034 C33 H33A 109.5 . . ?
C034 C33 H33B 109.5 . . ?
C034 C33 H33C 109.5 . . ?
O0B C010 C01B 120.8(13) . . ?
O0B C010 C01P 120.7(11) . . ?
C01B C010 C01P 117.7(12) . . ?
O0N C011 O0N 119(2) 2_655 . ?
O0N C011 C01I 120.4(11) 2_655 . ?
O0N C011 C01I 120.4(11) . . ?
C02G C19 H19 121.2 . . ?
C02G C19 C021 117.6(15) . . ?
C021 C19 H19 121.2 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C034 C47 H47A 109.5 . . ?
C034 C47 H47B 109.5 . . ?
C034 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C034 C48 H48A 109.5 . . ?
C034 C48 H48B 109.5 . . ?
C034 C48 H48C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.4 . . ?
C63 C64 H64A 104.8 . . ?
C63 C64 H64B 101.6 . . ?
C63 C64 H64C 121.4 . . ?
O0K C42 C00X 118.0(15) . . ?
O0P C42 O0K 122.6(15) . . ?
O0P C42 C00X 119.4(13) . . ?
O09 C016 C01Q 117.3(17) . . ?
C02E C016 O09 125(2) . . ?
C02E C016 C01Q 117.7(17) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
O0S C58 O0S 131(2) . 2_655 ?
O0S C58 C70 114.5(10) . . ?
O0S C58 C70 114.5(10) 2_655 . ?
C02M C63 C64 110(2) . . ?
C02M C63 C62 112(2) . . ?
C65 C63 C02M 112(3) . . ?
C65 C63 C64 102(2) . . ?
C65 C63 C62 115(3) . . ?
C62 C63 C64 106(2) . . ?
C04U C61 C45 117(2) . . ?
C60 C61 C04U 105.1(19) . . ?
C60 C61 C45 121.8(12) . . ?
C59 C61 C04U 100(2) . . ?
C59 C61 C60 101(2) . . ?
C59 C61 C45 108.5(10) . . ?
C03E C018 C025 118.5(13) . . ?
C03E C018 C049 125.2(14) . . ?
C025 C018 C049 116.0(15) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C40 C8 H8A 108.9 . . ?
C40 C8 H8B 110.4 . . ?
C40 C8 H8C 109.1 . . ?
C01K C019 C01Z 114.6(16) . . ?
C01K C019 C02D 125.6(18) . . ?
C02D C019 C01Z 119.7(14) . . ?
O0R C020 C02V 116.8(18) . . ?
C38 C020 O0R 122.5(14) . . ?
C38 C020 C02V 120.6(14) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C35 C52 H52A 109.5 . . ?
C35 C52 H52B 109.5 . . ?
C35 C52 H52C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C40 C7 H7A 109.5 . . ?
C40 C7 H7B 109.5 . . ?
C40 C7 H7C 109.5 . . ?
C02O C021 C19 116.0(15) . . ?
C02O C021 C12 122.5(19) . . ?
C19 C021 C12 120.5(18) . . ?
O15 C44 C23 109(3) . . ?
O23 C44 O15 118(3) . . ?
O23 C44 C23 133(2) . . ?
C02J C023 C03C 118.9(15) . . ?
C02J C023 C03F 122.9(13) . . ?
C03C C023 C03F 118.0(13) . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C71 H71A 107.3 . . ?
C67 C71 H71B 114.3 . . ?
C67 C71 H71C 106.7 . . ?
C02N C024 C01R 108.4(18) . . ?
C02N C024 C02Y 128.6(17) . . ?
C02Y C024 C01R 122.9(17) . . ?
C01B C025 H025 118.3 . . ?
C018 C025 C01B 123.3(13) . . ?
C018 C025 H025 118.3 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
C71 C67 C53 105(2) . . ?
C71 C67 C043 107.2(19) . . ?
C68 C67 C71 123(2) . . ?
C68 C67 C53 99(2) . . ?
C68 C67 C043 119.0(18) . . ?
C043 C67 C53 100.0(19) . . ?
C01S C026 C03S 120.5(17) . . ?
C01S C026 C046 120.2(18) . . ?
C046 C026 C03S 118.2(18) . . ?
C67 C53 H53A 109.5 . . ?
C67 C53 H53B 109.5 . . ?
C67 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C01G C027 C03H 122.5(14) . . ?
C01G C027 C69 116.5(16) . . ?
C69 C027 C03H 119.3(16) . . ?
C13 C12 C72 117(2) . . ?
C13 C12 C021 115(2) . . ?
C13 C12 C74 96.5(16) . . ?
C72 C12 C021 114(2) . . ?
C72 C12 C74 105(2) . . ?
C021 C12 C74 105(2) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C29 C55 H55A 109.5 . . ?
C29 C55 H55B 109.5 . . ?
C29 C55 H55C 109.5 . . ?
C55 C29 C06D 112(2) . . ?
C048 C29 C06D 111(2) . . ?
C048 C29 C55 113(2) . . ?
C048 C29 C54 116(2) . . ?
C54 C29 C06D 103(2) . . ?
C54 C29 C55 101(2) . . ?
O012 C029 C04V 119(2) . . ?
O012 C029 C035 111.7(18) . . ?
C04V C029 C035 129(2) . . ?
C02P C030 C03H 124.9(15) . . ?
C02P C030 C04D 119.4(16) . . ?
C04D C030 C03H 115.7(18) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C22 H22A 109.5 . . ?
C35 C22 H22B 109.5 . . ?
C35 C22 H22C 109.5 . . ?
O4 C23 O7 127(3) . . ?
O4 C23 C44 112(3) . . ?
O7 C23 C44 114.2(18) . . ?
C02R C031 C01U 124.5(11) . . ?
C03K C031 C01U 112.7(13) . . ?
C03K C031 C02R 122.8(14) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C41 C10 H10A 109.5 . . ?
C41 C10 H10B 109.5 . . ?
C41 C10 H10C 109.5 . . ?
C01K C032 C039 122.7(16) . . ?
C037 C032 C01K 121.9(15) . . ?
C037 C032 C039 115.2(18) . . ?
C02G C033 H03S 107.3 . . ?
C02G C033 H03V 107.3 . . ?
H03S C033 H03V 106.9 . . ?
C38 C033 C02G 120.3(13) . . ?
C38 C033 H03S 107.3 . . ?
C38 C033 H03V 107.3 . . ?
C16 C15 C28 107.7(18) . . ?
C16 C15 C14 98(2) . . ?
C16 C15 C17 114(2) . . ?
C14 C15 C28 111(2) . . ?
C14 C15 C17 113(2) . . ?
C17 C15 C28 112.0(17) . . ?
C01J C034 C48 119(2) . . ?
C33 C034 C01J 112.5(16) . . ?
C33 C034 C48 106.4(18) . . ?
C47 C034 C01J 113(2) . . ?
C47 C034 C33 99(2) . . ?
C47 C034 C48 104.3(19) . . ?
C3 C2 C1 104.9(17) . . ?
C3 C2 C4 99(2) . . ?
C3 C2 C5 124(2) . . ?
C4 C2 C1 106(2) . . ?
C5 C2 C1 120(2) . . ?
C5 C2 C4 98.7(9) . . ?
C02A C035 C04N 128(2) . . ?
C02A C035 C029 127.5(17) . . ?
C029 C035 C04N 104(2) . . ?
C31 C35 C05C 113(2) . . ?
C52 C35 C05C 107(2) . . ?
C52 C35 C31 123(2) . . ?
C22 C35 C05C 109(2) . . ?
C22 C35 C31 103(2) . . ?
C22 C35 C52 100(2) . . ?
C12 C74 H74A 109.5 . . ?
C12 C74 H74B 109.5 . . ?
C12 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C03A C037 H037 119.3 . . ?
C032 C037 C03A 121.3(15) . . ?
C032 C037 H037 119.3 . . ?
C61 C60 H60A 91.9 . . ?
C61 C60 H60B 116.6 . . ?
C61 C60 H60C 118.2 . . ?
H60A C60 H60B 109.4 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C020 C38 C033 121.6(14) . . ?
C041 C38 C020 120.3(14) . . ?
C041 C38 C033 117.5(17) . . ?
C01N C038 C01P 121.2(14) . . ?
C01N C038 H03W 107.0 . . ?
C01N C038 H03Y 107.0 . . ?
C01P C038 H03W 107.0 . . ?
C01P C038 H03Y 107.0 . . ?
H03W C038 H03Y 106.8 . . ?
C6 C40 C56 114(3) . . ?
C6 C40 C7 103(3) . . ?
C8 C40 C56 101(3) . . ?
C8 C40 C6 129(3) . . ?
C8 C40 C7 106(2) . . ?
C7 C40 C56 101(2) . . ?
C01H C039 C032 108.9(12) . . ?
C01H C039 H03Z 109.9 . . ?
C01H C039 H 109.9 . . ?
C032 C039 H03Z 109.9 . . ?
C032 C039 H 109.9 . . ?
H03Z C039 H 108.3 . . ?
C61 C45 H45A 109.5 . . ?
C61 C45 H45B 109.5 . . ?
C61 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C03L C040 H04M 108.7 . . ?
C03L C040 H04Q 108.7 . . ?
H04M C040 H04Q 107.6 . . ?
C73 C040 C03L 114.2(14) . . ?
C73 C040 H04M 108.7 . . ?
C73 C040 H04Q 108.7 . . ?
C02M C041 H041 121.3 . . ?
C38 C041 C02M 117.3(18) . . ?
C38 C041 H041 121.3 . . ?
C11 C41 C04S 104(2) . . ?
C11 C41 C9 115(2) . . ?
C10 C41 C04S 103(2) . . ?
C10 C41 C11 97.8(9) . . ?
C10 C41 C9 127(3) . . ?
C9 C41 C04S 106(2) . . ?
C01N C042 C05C 129.4(19) . . ?
C01N C042 H042 115.3 . . ?
C05C C042 H042 115.3 . . ?
C41 C9 H9A 113.7 . . ?
C41 C9 H9B 95.2 . . ?
C41 C9 H9C 118.3 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C03K C043 C67 116.6(15) . . ?
C03U C043 C03K 120.6(13) . . ?
C03U C043 C67 122.4(16) . . ?
C2 C4 H4A 111.0 . . ?
C2 C4 H4B 110.1 . . ?
C2 C4 H4C 107.3 . . ?
H4A C4 H4B 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C61 C59 H59A 108.9 . . ?
C61 C59 H59B 103.3 . . ?
C61 C59 H59C 115.9 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C46 C50 H50A 111.2 . . ?
C46 C50 H50B 107.9 . . ?
C46 C50 H50C 109.3 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2 C5 H5A 110.6 . . ?
C2 C5 H5B 111.6 . . ?
C2 C5 H5C 106.2 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.4 . . ?
H5B C5 H5C 109.5 . . ?
C03B C046 C026 119.7(17) . . ?
C03B C046 H046 120.1 . . ?
C026 C046 H046 120.1 . . ?
C57 C73 C03X 120(2) . . ?
C57 C73 C040 121.3(19) . . ?
C03X C73 C040 118.4(19) . . ?
C03J C048 C03T 113.9(14) . . ?
C29 C048 C03J 129.5(18) . . ?
C29 C048 C03T 116.6(17) . . ?
C03Y C049 C04L 113.5(14) . . ?
C03Y C049 C04Z 112.4(15) . . ?
C03Y C049 C018 118.5(13) . . ?
C04L C049 C04Z 105.3(13) . . ?
C04L C049 C018 104.7(12) . . ?
C018 C049 C04Z 100.9(12) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C01Q C053 H05J 106.7 . . ?
C01Q C053 H05K 106.7 . . ?
C04I C053 C01Q 122.6(17) . . ?
C04I C053 H05J 106.7 . . ?
C04I C053 H05K 106.7 . . ?
H05J C053 H05K 106.6 . . ?
C25 C66 H66A 109.5 . . ?
C25 C66 H66B 109.5 . . ?
C25 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O1 C30 C51 107(2) . . ?
O5 C30 O1 119(2) . . ?
O5 C30 C51 133(2) . . ?
C04C C061 H06G 109.5 . . ?
C04C C061 H06H 109.5 . . ?
C04C C061 H06I 109.5 . . ?
H06G C061 H06H 109.5 . . ?
H06G C061 H06I 109.5 . . ?
H06H C061 H06I 109.5 . . ?
C29 C54 H54A 109.5 . . ?
C29 C54 H54B 109.5 . . ?
C29 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 C51 O17 126(2) . . ?
O2 C51 C30 116(3) . . ?
O17 C51 C30 117.9(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti01 Ti1 O014 C03C -109.2(18) . . . . ?
Ti01 O0A C00X O0I -179.4(10) . . . . ?
Ti01 O0A C00X C42 2.7(13) . . . . ?
Ti01 O0C C01K C019 103.5(17) . . . . ?
Ti01 O0C C01K C032 -73.3(17) . . . . ?
Ti01 O0O C01S C01H 103.1(17) . . . . ?
Ti01 O0O C01S C026 -79.0(17) . . . . ?
Ti01 O0P C42 O0K 178.5(9) . . . . ?
Ti01 O0P C42 C00X -1.0(15) . . . . ?
Ti01 O09 C016 C01Q 119.3(16) . . . . ?
Ti01 O09 C016 C02E -67(2) . . . . ?
Ti1 Ti01 O0O C01S -126.2(13) . . . . ?
Ti1 Ti01 O09 C016 -90.6(15) . . . . ?
Ti1 Ti07 O0M Ti01 156.0(12) . . . . ?
Ti1 Ti07 O012 C029 168(2) . . . . ?
Ti1 O0C C01K C019 -78.4(16) . . . . ?
Ti1 O0C C01K C032 104.8(14) . . . . ?
Ti1 O4 C23 O7 -170(2) . . . . ?
Ti1 O4 C23 C44 -19(4) . . . . ?
Ti1 O014 C03C C01M 80(2) . . . . ?
Ti1 O014 C03C C023 -112.9(17) . . . . ?
Ti1 O15 C44 O23 173(2) . . . . ?
Ti1 O15 C44 C23 -7(4) . . . . ?
Ti02 Ti05 O0L Ti04 171.1(8) . . . . ?
Ti02 Ti05 O0L Ti08 16.3(5) . . . . ?
Ti02 Ti05 O00Y C01U -104.2(18) . . . . ?
Ti02 O0B C010 C01B 124.4(13) . . . . ?
Ti02 O0B C010 C01P -66.1(16) . . . . ?
Ti02 O0E C02P C01Y 108.4(13) . . . . ?
Ti02 O0E C02P C030 -73.7(18) . . . . ?
Ti02 O0G C70 O0G -178.6(6) . . . 2_655 ?
Ti02 O0G C70 C58 1.4(6) . . . . ?
Ti02 O0H C01G C01N -77.3(18) . . . . ?
Ti02 O0H C01G C027 103.4(17) . . . . ?
Ti02 O0S C58 O0S 173.9(6) . . . 2_655 ?
Ti02 O0S C58 C70 -6.1(6) . . . . ?
Ti03 Ti07 O0M Ti01 171.6(8) . . . . ?
Ti03 Ti07 O0M Ti1 15.5(4) . . . . ?
Ti03 Ti07 O012 C029 -110(2) . . . . ?
Ti03 O00J C01I O00J 178.9(6) . . . 2_655 ?
Ti03 O00J C01I C011 -1.1(6) . . . . ?
Ti03 O0N C011 O0N 178.5(6) 2_655 . . 2_655 ?
Ti03 O0N C011 C01I -1.5(6) 2_655 . . . ?
Ti03 O0Q C57 C26 106.0(17) . . . . ?
Ti03 O0Q C57 C73 -72(2) . . . . ?
Ti03 O00U C01L C01T 122.4(11) . . . . ?
Ti03 O00U C01L C02F -59(2) . . . . ?
Ti03 O00W C43 C01O -80(2) . . . . ?
Ti03 O00W C43 C03L 95.8(19) . . . . ?
Ti04 Ti08 O0D Ti02 171.0(7) . . . . ?
Ti04 Ti08 O0D Ti05 18.1(4) . . . . ?
Ti04 Ti08 O013 C39 -70(5) . . . . ?
Ti04 O0I C00X O0A -177.4(10) . . . . ?
Ti04 O0I C00X C42 0.6(14) . . . . ?
Ti04 O0K C42 O0P 178.3(10) . . . . ?
Ti04 O0K C42 C00X -2.2(13) . . . . ?
Ti04 O0R C020 C02V 120.6(13) . . . . ?
Ti04 O0R C020 C38 -61(2) . . . . ?
Ti04 O0T C02N C02Z -65(2) . . . . ?
Ti04 O0T C02N C024 105.1(19) . . . . ?
Ti04 O00V C01C C01D 99.1(16) . . . . ?
Ti04 O00V C01C C02G -79(2) . . . . ?
Ti05 Ti02 O0B C010 -91.8(11) . . . . ?
Ti05 Ti02 O0H C01G -123.0(14) . . . . ?
Ti05 Ti08 O0D Ti02 152.9(11) . . . . ?
Ti05 Ti08 O013 C39 -168(5) . . . . ?
Ti05 O0E C02P C01Y -81.3(14) . . . . ?
Ti05 O0E C02P C030 96.6(17) . . . . ?
Ti05 O00Y C01U C03G 78(2) . . . . ?
Ti05 O00Y C01U C031 -110.6(17) . . . . ?
Ti05 O1 C30 O5 -165.8(19) . . . . ?
Ti05 O1 C30 C51 6(3) . . . . ?
Ti05 O2 C51 O17 169.0(18) . . . . ?
Ti05 O2 C51 C30 -4(3) . . . . ?
Ti07 Ti1 O014 C03C 168.4(16) . . . . ?
Ti07 Ti03 O00U C01L -94.8(14) . . . . ?
Ti07 Ti03 O00W C43 -120.3(15) . . . . ?
Ti07 O0Q C57 C26 -80.6(18) . . . . ?
Ti07 O0Q C57 C73 101.2(18) . . . . ?
Ti07 O012 C029 C04V 76(3) . . . . ?
Ti07 O012 C029 C035 -108(2) . . . . ?
Ti08 Ti04 O0R C020 -98.7(14) . . . . ?
Ti08 Ti04 O00V C01C -119.7(13) . . . . ?
Ti08 Ti05 O0L Ti04 154.8(12) . . . . ?
Ti08 Ti05 O00Y C01U 176.1(16) . . . . ?
Ti08 O0T C02N C02Z 106.7(16) . . . . ?
Ti08 O0T C02N C024 -83.6(14) . . . . ?
Ti08 O013 C39 C37 -137(4) . . . . ?
Ti08 O013 C39 C21 37(5) . . . . ?
O0A Ti01 O0O C01S -7.4(14) . . . . ?
O0A Ti01 O09 C016 111.8(16) . . . . ?
O0A C00X C42 O0K 179.3(11) . . . . ?
O0A C00X C42 O0P -1.2(18) . . . . ?
O0B Ti02 O0H C01G 93.1(14) . . . . ?
O0C Ti01 O0O C01S -89.6(14) . . . . ?
O0C Ti1 O014 C03C -70.9(18) . . . . ?
O0C C01K C019 C01Z 2(2) . . . . ?
O0C C01K C019 C02D -176.5(12) . . . . ?
O0C C01K C032 C037 179.1(13) . . . . ?
O0C C01K C032 C039 -6(2) . . . . ?
O0D Ti02 O0B C010 -84.2(11) . . . . ?
O0D Ti02 O0H C01G -160.3(14) . . . . ?
O0D Ti05 O0L Ti04 170.7(10) . . . . ?
O0D Ti05 O0L Ti08 15.9(4) . . . . ?
O0D Ti05 O00Y C01U -142.2(17) . . . . ?
O0D Ti08 O013 C39 163(5) . . . . ?
O0E Ti02 O0H C01G -87.7(14) . . . . ?
O0E Ti05 O0L Ti04 163.2(7) . . . . ?
O0E Ti05 O0L Ti08 8.4(10) . . . . ?
O0E Ti05 O00Y C01U -66.0(18) . . . . ?
O0E C02P C030 C03H -1(3) . . . . ?
O0E C02P C030 C04D 178.1(15) . . . . ?
O0F Ti1 O014 C03C 135.7(17) . . . . ?
O0F Ti03 O00U C01L -88.3(14) . . . . ?
O0F Ti03 O00W C43 -158.7(15) . . . . ?
O0F Ti07 O0M Ti01 174.2(11) . . . . ?
O0F Ti07 O0M Ti1 18.2(4) . . . . ?
O0F Ti07 O012 C029 -148(2) . . . . ?
O0G Ti02 O0B C010 110.2(11) . . . . ?
O0G Ti02 O0H C01G -2.6(14) . . . . ?
O0G C70 C58 O0S 3.2(6) . . . . ?
O0G C70 C58 O0S -176.8(6) . . . 2_655 ?
O0G C70 C58 O0S 3.2(6) 2_655 . . 2_655 ?
O0G C70 C58 O0S -176.8(6) 2_655 . . . ?
O0H Ti02 O0B C010 22.5(12) . . . . ?
O0H C01G C01N C038 12(2) . . . . ?
O0H C01G C01N C042 179.8(15) . . . . ?
O0H C01G C027 C03H -11(2) . . . . ?
O0H C01G C027 C69 -176.0(13) . . . . ?
O0I Ti04 O0R C020 108.9(14) . . . . ?
O0I Ti04 O00V C01C -0.7(14) . . . . ?
O0I C00X C42 O0K 1.2(17) . . . . ?
O0I C00X C42 O0P -179.4(12) . . . . ?
O00J Ti03 O00U C01L 109.0(14) . . . . ?
O00J Ti03 O00W C43 0.5(16) . . . . ?
O00J C01I C011 O0N -178.1(6) 2_655 . . 2_655 ?
O00J C01I C011 O0N -178.1(6) . . . . ?
O00J C01I C011 O0N 1.9(6) . . . 2_655 ?
O00J C01I C011 O0N 1.9(6) 2_655 . . . ?
O0K Ti04 O0R C020 -174.4(14) . . . . ?
O0K Ti04 O00V C01C 13(2) . . . . ?
O0L Ti04 O0R C020 -86.3(14) . . . . ?
O0L Ti04 O00V C01C -158.3(14) . . . . ?
O0L Ti05 O00Y C01U 139.4(18) . . . . ?
O0L Ti08 O0D Ti02 169.5(9) . . . . ?
O0L Ti08 O0D Ti05 16.5(4) . . . . ?
O0L Ti08 O013 C39 -110(5) . . . . ?
O0M Ti01 O0O C01S -164.1(13) . . . . ?
O0M Ti01 O09 C016 -80.3(16) . . . . ?
O0M Ti1 O014 C03C -147.6(17) . . . . ?
O0M Ti07 O012 C029 132(2) . . . . ?
O0N Ti03 O00U C01L -174.4(14) 2_655 . . . ?
O0N Ti03 O00W C43 1(3) 2_655 . . . ?
O0O Ti01 O09 C016 22.6(16) . . . . ?
O0O C01S C026 C03S 14(2) . . . . ?
O0O C01S C026 C046 -178.8(14) . . . . ?
O0P Ti01 O0O C01S -7(2) . . . . ?
O0P Ti01 O09 C016 -171.4(16) . . . . ?
O0Q Ti03 O00W C43 -85.0(16) . . . . ?
O0Q Ti07 O0M Ti01 159.9(8) . . . . ?
O0Q Ti07 O0M Ti1 3.9(10) . . . . ?
O0Q Ti07 O012 C029 -72(2) . . . . ?
O0Q C57 C26 C04P -179.0(13) . . . . ?
O0Q C57 C26 C04R 2(2) . . . . ?
O0Q C57 C73 C03X 178.8(15) . . . . ?
O0Q C57 C73 C040 -6(3) . . . . ?
O0R Ti04 O00V C01C 97.0(14) . . . . ?
O0R C020 C38 C033 -12(2) . . . . ?
O0R C020 C38 C041 176.6(13) . . . . ?
O0S Ti02 O0B C010 -172.7(11) . . . . ?
O0S Ti02 O0H C01G 0(2) . . . . ?
O0T Ti04 O00V C01C -83.7(14) . . . . ?
O0T Ti08 O0D Ti02 159.9(7) . . . . ?
O0T Ti08 O0D Ti05 7.0(9) . . . . ?
O0T Ti08 O013 C39 -36(5) . . . . ?
O0T C02N C02Z C02H -9(2) . . . . ?
O0T C02N C02Z C02K 175.8(13) . . . . ?
O0T C02N C024 C01R -174.1(11) . . . . ?
O0T C02N C024 C02Y 8(2) . . . . ?
O00U Ti03 O00W C43 96.4(16) . . . . ?
O00U C01L C01T C03F 5.7(19) . . . . ?
O00U C01L C01T C03J -175.6(12) . . . . ?
O00U C01L C02F C03T 178.5(14) . . . . ?
O00U C01L C02F C04A -13(3) . . . . ?
O00V Ti04 O0R C020 19.2(14) . . . . ?
O00V C01C C01D C02H -4(2) . . . . ?
O00V C01C C01D C02O -175.6(14) . . . . ?
O00V C01C C02G C19 174.2(14) . . . . ?
O00V C01C C02G C033 9(2) . . . . ?
O00W Ti03 O00U C01L 18.0(14) . . . . ?
O00W C43 C03L C36 -176.0(16) . . . . ?
O00W C43 C03L C040 -6(2) . . . . ?
O00Y Ti05 O0L Ti04 -71.7(10) . . . . ?
O00Y Ti05 O0L Ti08 133.5(5) . . . . ?
O00Y C01U C03G C01X -6(3) . . . . ?
O00Y C01U C03G C03U 177.2(14) . . . . ?
O00Y C01U C031 C02R 1(2) . . . . ?
O00Y C01U C031 C03K -176.4(13) . . . . ?
O1 Ti05 O0L Ti04 11.9(11) . . . . ?
O1 Ti05 O0L Ti08 -142.9(6) . . . . ?
O1 Ti05 O00Y C01U 36.2(18) . . . . ?
O1 C30 C51 O2 -1(3) . . . . ?
O1 C30 C51 O17 -174(2) . . . . ?
O2 Ti05 O0L Ti04 79.3(10) . . . . ?
O2 Ti05 O0L Ti08 -75.5(6) . . . . ?
O2 Ti05 O00Y C01U 34(2) . . . . ?
O3 Ti08 O0D Ti02 -111.9(9) . . . . ?
O3 Ti08 O0D Ti05 95.2(5) . . . . ?
O3 Ti08 O013 C39 -129(5) . . . . ?
O4 Ti1 O014 C03C 34(2) . . . . ?
O5 C30 C51 O2 169(3) . . . . ?
O5 C30 C51 O17 -5(5) . . . . ?
O6 Ti07 O0M Ti01 31.9(12) . . . . ?
O6 Ti07 O0M Ti1 -124.1(7) . . . . ?
O6 Ti07 O012 C029 26(2) . . . . ?
O8 Ti08 O0D Ti02 65.8(10) . . . . ?
O8 Ti08 O0D Ti05 -87.1(7) . . . . ?
O8 Ti08 O013 C39 60(5) . . . . ?
O09 Ti01 O0O C01S 91.0(14) . . . . ?
O012 Ti07 O0M Ti01 -69.3(10) . . . . ?
O012 Ti07 O0M Ti1 134.7(5) . . . . ?
O012 C029 C035 C02A 8(3) . . . . ?
O012 C029 C035 C04N -176.6(15) . . . . ?
O013 Ti08 O0D Ti02 -55.1(10) . . . . ?
O013 Ti08 O0D Ti05 152.0(6) . . . . ?
O013 C39 C21 C34 -176.5(13) . . . . ?
O013 C39 C21 C02Y 15(2) . . . . ?
O014 C03C C023 C02J -173.4(14) . . . . ?
O014 C03C C023 C03F 11.3(19) . . . . ?
O15 Ti1 O014 C03C 27.9(18) . . . . ?
O15 C44 C23 O4 16(4) . . . . ?
O15 C44 C23 O7 171(2) . . . . ?
O23 C44 C23 O4 -164(4) . . . . ?
O23 C44 C23 O7 -9(6) . . . . ?
C34 C1 C32 C37 -2(3) . . . . ?
C34 C1 C2 C3 -134(2) . . . . ?
C34 C1 C2 C4 121(2) . . . . ?
C34 C1 C2 C5 11(3) . . . . ?
C01B C01E C37 C32 -84.9(19) . . . . ?
C01B C01E C37 C39 98.8(16) . . . . ?
C01C C01D C02H C02Z -92.4(15) . . . . ?
C01C C01D C02O C021 -4(3) . . . . ?
C01C C02G C19 C021 6(3) . . . . ?
C01C C02G C033 C38 -55(2) . . . . ?
C01D C01C C02G C19 -4(3) . . . . ?
C01D C01C C02G C033 -169.8(13) . . . . ?
C01D C02H C02Z C02K -82.8(18) . . . . ?
C01D C02H C02Z C02N 101.8(19) . . . . ?
C01D C02O C021 C19 6(2) . . . . ?
C01D C02O C021 C12 175.2(18) . . . . ?
C01E C01B C010 O0B -2(2) . . . . ?
C01E C01B C010 C01P -171.5(12) . . . . ?
C01E C01B C025 C018 172.7(14) . . . . ?
C01E C37 C39 O013 -10(2) . . . . ?
C01E C37 C39 C21 177.8(13) . . . . ?
C01G C01N C038 C01P -60.5(19) . . . . ?
C01G C01N C042 C05C -4(3) . . . . ?
C01H C01S C026 C03S -168.6(15) . . . . ?
C01H C01S C026 C046 -1(2) . . . . ?
C01H C02I C03B C25 179(2) . . . . ?
C01H C02I C03B C046 -10(3) . . . . ?
C01J C02J C023 C03C 4(2) . . . . ?
C01J C02J C023 C03F 179.2(14) . . . . ?
C01K C032 C037 C03A -4(2) . . . . ?
C01K C032 C039 C01H 96.3(17) . . . . ?
C01L C01T C03F C023 -146.7(13) . . . . ?
C01L C01T C03J C048 -7(2) . . . . ?
C01L C02F C03T C048 1(3) . . . . ?
C01L C02F C04A C01O 98(2) . . . . ?
C01M C01Z C019 C01K 102.1(14) . . . . ?
C01M C01Z C019 C02D -79.1(16) . . . . ?
C01M C03C C023 C02J -7(2) . . . . ?
C01M C03C C023 C03F 177.7(14) . . . . ?
C01N C01G C027 C03H 170.2(14) . . . . ?
C01N C01G C027 C69 5(2) . . . . ?
C01O C43 C03L C36 -1(3) . . . . ?
C01O C43 C03L C040 169.2(14) . . . . ?
C01O C04H C04U C36 -9(3) . . . . ?
C01O C04H C04U C61 -175(2) . . . . ?
C01P C03E C018 C025 -8(2) . . . . ?
C01P C03E C018 C049 178.5(14) . . . . ?
C01Q C02A C035 C04N -82(2) . . . . ?
C01Q C02A C035 C029 92(2) . . . . ?
C01R C02C C02K C02Z 7(3) . . . . ?
C01R C02C C46 C20 125(3) . . . . ?
C01R C02C C46 C49 -114(3) . . . . ?
C01R C02C C46 C50 -8(4) . . . . ?
C01S C01H C02I C03B 4(2) . . . . ?
C01S C01H C039 C032 -88.1(19) . . . . ?
C01S C026 C046 C03B -5(3) . . . . ?
C01T C01L C02F C03T -3(3) . . . . ?
C01T C01L C02F C04A 165.0(14) . . . . ?
C01T C03F C023 C02J -82.0(17) . . . . ?
C01T C03F C023 C03C 93.1(15) . . . . ?
C01T C03J C048 C03T 6(3) . . . . ?
C01T C03J C048 C29 -177(2) . . . . ?
C01U C03G C03U C043 -3(3) . . . . ?
C01V C01J C02J C023 -2(2) . . . . ?
C01V C01J C034 C33 1(3) . . . . ?
C01V C01J C034 C47 112(2) . . . . ?
C01V C01J C034 C48 -124(2) . . . . ?
C01V C01M C01Z C019 92.8(16) . . . . ?
C01V C01M C03C O014 173.5(13) . . . . ?
C01V C01M C03C C023 7(2) . . . . ?
C01X C01Y C02P O0E -5(2) . . . . ?
C01X C01Y C02P C030 177.6(16) . . . . ?
C01X C01Y C04O C28 -173.5(16) . . . . ?
C01X C03G C03U C043 -179.9(16) . . . . ?
C01Y C01X C03G C01U -83(2) . . . . ?
C01Y C01X C03G C03U 94.3(18) . . . . ?
C01Y C02P C030 C03H 176.8(14) . . . . ?
C01Y C02P C030 C04D -4(3) . . . . ?
C01Z C01M C01V C01J 174.7(13) . . . . ?
C01Z C01M C03C O014 -6(2) . . . . ?
C01Z C01M C03C C023 -172.0(13) . . . . ?
C1 C34 C21 C02Y 173(2) . . . . ?
C1 C34 C21 C39 4(3) . . . . ?
C1 C32 C37 C01E -174.1(16) . . . . ?
C1 C32 C37 C39 2(2) . . . . ?
C02A C01Q C016 O09 4(2) . . . . ?
C02A C01Q C016 C02E -170.6(16) . . . . ?
C02A C01Q C053 C04I -178.0(17) . . . . ?
C02C C01R C024 C02N 5(2) . . . . ?
C02C C01R C024 C02Y -177.5(18) . . . . ?
C02C C02K C02Z C02H 176.1(16) . . . . ?
C02C C02K C02Z C02N -8(3) . . . . ?
C02D C03A C03N C05I 11(3) . . . . ?
C02D C03A C03N C05K -118.3(18) . . . . ?
C02D C03A C03N C05P 120.9(19) . . . . ?
C02D C03A C037 C032 4(2) . . . . ?
C02E C03S C026 C01S -57(2) . . . . ?
C02E C03S C026 C046 135.3(16) . . . . ?
C02E C03W C04I C04C -179.9(17) . . . . ?
C02E C03W C04I C053 13(3) . . . . ?
C02F C01L C01T C03F -172.7(16) . . . . ?
C02F C01L C01T C03J 6(2) . . . . ?
C02F C03T C048 C03J -2(2) . . . . ?
C02F C03T C048 C29 -179.7(18) . . . . ?
C02G C01C C01D C02H 174.5(15) . . . . ?
C02G C01C C01D C02O 3(2) . . . . ?
C02G C19 C021 C02O -7(2) . . . . ?
C02G C19 C021 C12 -176.3(18) . . . . ?
C02G C033 C38 C020 98.5(18) . . . . ?
C02G C033 C38 C041 -90.0(19) . . . . ?
C02H C01D C02O C021 -175.2(15) . . . . ?
C02I C01H C01S O0O 179.2(13) . . . . ?
C02I C01H C01S C026 1(2) . . . . ?
C02I C01H C039 C032 90.9(18) . . . . ?
C02I C03B C25 C24 60(3) . . . . ?
C02I C03B C25 C27 176(2) . . . . ?
C02I C03B C25 C66 -64(4) . . . . ?
C02I C03B C046 C026 10(3) . . . . ?
C02J C01J C01V C01M 2(2) . . . . ?
C02J C01J C034 C33 -179.3(18) . . . . ?
C02J C01J C034 C47 -68(2) . . . . ?
C02J C01J C034 C48 55(3) . . . . ?
C02K C02C C46 C20 -52(4) . . . . ?
C02K C02C C46 C49 69(3) . . . . ?
C02K C02C C46 C50 175(2) . . . . ?
C43 C01O C04A C02F -56(2) . . . . ?
C43 C01O C04H C04U 0(3) . . . . ?
C43 C03L C36 C04U -10(3) . . . . ?
C43 C03L C040 C73 -86.9(19) . . . . ?
C02O C01D C02H C02Z 78.9(19) . . . . ?
C02O C021 C12 C13 1(3) . . . . ?
C02O C021 C12 C72 -140(2) . . . . ?
C02O C021 C12 C74 105(2) . . . . ?
C02P C01Y C04O C28 5(2) . . . . ?
C02R C02V C03D C02M 174.1(15) . . . . ?
C02R C02V C020 O0R 4.5(18) . . . . ?
C02R C02V C020 C38 -173.8(13) . . . . ?
C02V C02R C031 C01U 101.7(17) . . . . ?
C02V C02R C031 C03K -80.8(18) . . . . ?
C02V C020 C38 C033 166.1(13) . . . . ?
C02V C020 C38 C041 -5(2) . . . . ?
C57 C26 C04P C56 3(3) . . . . ?
C57 C26 C04R C04V 95(2) . . . . ?
C02Z C02N C024 C01R -6(2) . . . . ?
C02Z C02N C024 C02Y 176.8(18) . . . . ?
C32 C1 C2 C3 44(3) . . . . ?
C32 C1 C2 C4 -60(3) . . . . ?
C32 C1 C2 C5 -170.5(18) . . . . ?
C32 C37 C39 O013 173.2(13) . . . . ?
C32 C37 C39 C21 1(2) . . . . ?
C03A C02D C019 C01K -1(2) . . . . ?
C03A C02D C019 C01Z -179.4(13) . . . . ?
C03C C01M C01V C01J -4(2) . . . . ?
C03C C01M C01Z C019 -88.0(18) . . . . ?
C03D C02M C63 C64 -20(3) . . . . ?
C03D C02M C63 C65 92(3) . . . . ?
C03D C02M C63 C62 -138(2) . . . . ?
C03D C02M C041 C38 -5(3) . . . . ?
C03D C02V C020 O0R -178.3(13) . . . . ?
C03D C02V C020 C38 3(2) . . . . ?
C03E C01P C010 O0B 179.7(12) . . . . ?
C03E C01P C010 C01B -10.5(19) . . . . ?
C03E C01P C038 C01N -91.4(17) . . . . ?
C03E C018 C025 C01B 8(2) . . . . ?
C03E C018 C049 C03Y 175.1(17) . . . . ?
C03E C018 C049 C04L 47(2) . . . . ?
C03E C018 C049 C04Z -62(2) . . . . ?
C03F C01T C03J C048 171.8(15) . . . . ?
C03G C01U C031 C02R 172.0(17) . . . . ?
C03G C01U C031 C03K -6(2) . . . . ?
C03G C01X C01Y C02P 100.3(17) . . . . ?
C03G C01X C01Y C04O -81.8(17) . . . . ?
C03G C03U C043 C03K -3(3) . . . . ?
C03G C03U C043 C67 -176.6(18) . . . . ?
C28 C04D C030 C02P 5(3) . . . . ?
C28 C04D C030 C03H -176.3(16) . . . . ?
C03J C01T C03F C023 34.8(19) . . . . ?
C03L C040 C73 C57 101.9(18) . . . . ?
C03L C040 C73 C03X -82.5(19) . . . . ?
C03N C03A C037 C032 -176.5(16) . . . . ?
C03P C04C C04I C03W -57(3) . . . . ?
C03P C04C C04I C053 109(2) . . . . ?
C25 C03B C046 C026 -179(2) . . . . ?
C03S C02E C03W C04I 179.1(16) . . . . ?
C03S C02E C016 O09 -6(3) . . . . ?
C03S C02E C016 C01Q 168.1(16) . . . . ?
C03S C026 C046 C03B 162.9(18) . . . . ?
C03T C02F C04A C01O -94.0(18) . . . . ?
C26 C57 C73 C03X 1(3) . . . . ?
C26 C57 C73 C040 176.0(15) . . . . ?
C26 C04R C04V C18 101(2) . . . . ?
C26 C04R C04V C029 -91(2) . . . . ?
C03W C02E C03S C026 -87.7(19) . . . . ?
C03W C02E C016 O09 175.1(16) . . . . ?
C03W C02E C016 C01Q -11(3) . . . . ?
C03W C04I C053 C01Q -11(3) . . . . ?
C03X C56 C04P C26 -7(3) . . . . ?
C03X C56 C40 C6 -177(3) . . . . ?
C03X C56 C40 C8 -35(4) . . . . ?
C03X C56 C40 C7 74(4) . . . . ?
C37 C39 C21 C34 -4(2) . . . . ?
C37 C39 C21 C02Y -172.7(17) . . . . ?
C04A C01O C43 O00W 7(2) . . . . ?
C04A C01O C43 C03L -168.4(15) . . . . ?
C04A C01O C04H C04U 174(2) . . . . ?
C04A C02F C03T C048 -167.2(15) . . . . ?
C46 C02C C02K C02Z -176(2) . . . . ?
C04C C04I C053 C01Q -177.9(18) . . . . ?
C04D C28 C04O C01Y -4(3) . . . . ?
C04D C28 C15 C16 61(2) . . . . ?
C04D C28 C15 C14 -45(3) . . . . ?
C04D C28 C15 C17 -172.9(19) . . . . ?
C69 C05C C35 C31 -63(3) . . . . ?
C69 C05C C35 C52 75(2) . . . . ?
C69 C05C C35 C22 -177(2) . . . . ?
C69 C05C C042 C01N 5(4) . . . . ?
C04H C01O C43 O00W -179.1(14) . . . . ?
C04H C01O C43 C03L 5(2) . . . . ?
C04H C01O C04A C02F 130.5(17) . . . . ?
C04H C04U C36 C03L 14(4) . . . . ?
C04H C04U C61 C60 47(4) . . . . ?
C04H C04U C61 C45 -175(3) . . . . ?
C04H C04U C61 C59 -58(3) . . . . ?
C56 C03X C73 C57 -4(3) . . . . ?
C56 C03X C73 C040 -179(2) . . . . ?
C04N C04S C18 C04V -3(3) . . . . ?
C04N C04S C41 C11 -65(3) . . . . ?
C04N C04S C41 C10 -167(2) . . . . ?
C04N C04S C41 C9 58(3) . . . . ?
C04O C01Y C02P O0E 177.5(13) . . . . ?
C04O C01Y C02P C030 0(2) . . . . ?
C04O C28 C04D C030 0(3) . . . . ?
C04O C28 C15 C16 -121(2) . . . . ?
C04O C28 C15 C14 133(2) . . . . ?
C04O C28 C15 C17 5(3) . . . . ?
C04P C26 C04R C04V -83(2) . . . . ?
C04P C56 C40 C6 -2(4) . . . . ?
C04P C56 C40 C8 140(2) . . . . ?
C04P C56 C40 C7 -111(2) . . . . ?
C04R C26 C04P C56 -177.8(17) . . . . ?
C04R C04V C18 C04S 173.5(19) . . . . ?
C04R C04V C029 O012 4(3) . . . . ?
C04R C04V C029 C035 -171.0(19) . . . . ?
C04S C04N C035 C02A 180(2) . . . . ?
C04S C04N C035 C029 4(3) . . . . ?
C04V C029 C035 C02A -176.7(19) . . . . ?
C04V C029 C035 C04N -1(3) . . . . ?
C18 C04S C41 C11 112(2) . . . . ?
C18 C04S C41 C10 10(3) . . . . ?
C18 C04S C41 C9 -126(2) . . . . ?
C18 C04V C029 O012 171.8(17) . . . . ?
C18 C04V C029 C035 -4(3) . . . . ?
C36 C03L C040 C73 83(2) . . . . ?
C36 C04U C61 C60 -120(2) . . . . ?
C36 C04U C61 C45 19(3) . . . . ?
C36 C04U C61 C59 136(2) . . . . ?
C05C C69 C027 C01G -4(2) . . . . ?
C05C C69 C027 C03H -169.7(16) . . . . ?
C21 C34 C1 C32 -2(3) . . . . ?
C21 C34 C1 C2 177.3(18) . . . . ?
C21 C02Y C024 C01R -82(2) . . . . ?
C21 C02Y C024 C02N 95.5(19) . . . . ?
C06D C29 C048 C03J 118(2) . . . . ?
C06D C29 C048 C03T -64(3) . . . . ?
C06F C04C C04I C03W 68(2) . . . . ?
C06F C04C C04I C053 -126(2) . . . . ?
C010 C01B C01E C37 -136.7(15) . . . . ?
C010 C01B C025 C018 -9(2) . . . . ?
C010 C01P C03E C018 9(2) . . . . ?
C010 C01P C038 C01N 93.8(16) . . . . ?
C19 C02G C033 C38 138.3(16) . . . . ?
C19 C021 C12 C13 169.0(19) . . . . ?
C19 C021 C12 C72 29(3) . . . . ?
C19 C021 C12 C74 -86(2) . . . . ?
C016 C01Q C02A C035 -142.7(19) . . . . ?
C016 C01Q C053 C04I -1(3) . . . . ?
C016 C02E C03S C026 93(2) . . . . ?
C016 C02E C03W C04I -2(3) . . . . ?
C63 C02M C03D C02V -169(2) . . . . ?
C63 C02M C041 C38 168.4(18) . . . . ?
C61 C04U C36 C03L -176.9(19) . . . . ?
C019 C01K C032 C037 2(2) . . . . ?
C019 C01K C032 C039 176.4(12) . . . . ?
C019 C02D C03A C03N 178.9(15) . . . . ?
C019 C02D C03A C037 -1(2) . . . . ?
C020 C02V C03D C02M -3(3) . . . . ?
C020 C38 C041 C02M 6(2) . . . . ?
C71 C67 C043 C03K -135.1(19) . . . . ?
C71 C67 C043 C03U 38(3) . . . . ?
C024 C01R C02C C02K -6(3) . . . . ?
C024 C01R C02C C46 177(2) . . . . ?
C024 C02N C02Z C02H -176.8(15) . . . . ?
C024 C02N C02Z C02K 8(3) . . . . ?
C024 C02Y C21 C34 104(2) . . . . ?
C024 C02Y C21 C39 -88(2) . . . . ?
C025 C01B C01E C37 41(2) . . . . ?
C025 C01B C010 O0B -179.7(12) . . . . ?
C025 C01B C010 C01P 10.4(19) . . . . ?
C025 C018 C049 C03Y 1(2) . . . . ?
C025 C018 C049 C04L -126.6(14) . . . . ?
C025 C018 C049 C04Z 124.2(14) . . . . ?
C68 C67 C043 C03K 10(3) . . . . ?
C68 C67 C043 C03U -176(2) . . . . ?
C53 C67 C043 C03K 115.9(18) . . . . ?
C53 C67 C043 C03U -71(2) . . . . ?
C027 C01G C01N C038 -168.4(14) . . . . ?
C027 C01G C01N C042 -1(2) . . . . ?
C027 C03H C030 C02P 94(2) . . . . ?
C027 C03H C030 C04D -85.1(19) . . . . ?
C027 C69 C05C C35 -178.2(18) . . . . ?
C027 C69 C05C C042 -1(3) . . . . ?
C55 C29 C048 C03J -115(2) . . . . ?
C55 C29 C048 C03T 62(3) . . . . ?
C029 C04V C18 C04S 5(3) . . . . ?
C030 C03H C027 C01G -79(2) . . . . ?
C030 C03H C027 C69 85.8(19) . . . . ?
C031 C01U C03G C01X -175.4(16) . . . . ?
C031 C01U C03G C03U 7(3) . . . . ?
C031 C02R C02V C03D 39(2) . . . . ?
C031 C02R C02V C020 -144.2(13) . . . . ?
C031 C03K C043 C03U 5(2) . . . . ?
C031 C03K C043 C67 178.6(18) . . . . ?
C032 C01K C019 C01Z 179.3(12) . . . . ?
C032 C01K C019 C02D 0(2) . . . . ?
C033 C02G C19 C021 172.8(14) . . . . ?
C033 C38 C041 C02M -165.8(13) . . . . ?
C15 C28 C04D C030 177.5(18) . . . . ?
C15 C28 C04O C01Y 177.9(16) . . . . ?
C034 C01J C01V C01M -179.0(18) . . . . ?
C034 C01J C02J C023 179.0(18) . . . . ?
C2 C1 C32 C37 178.8(17) . . . . ?
C035 C04N C04S C18 -3(4) . . . . ?
C035 C04N C04S C41 174.3(19) . . . . ?
C35 C05C C042 C01N -178(2) . . . . ?
C037 C03A C03N C05I -169.1(16) . . . . ?
C037 C03A C03N C05K 62(2) . . . . ?
C037 C03A C03N C05P -59(3) . . . . ?
C037 C032 C039 C01H -88.9(17) . . . . ?
C038 C01N C042 C05C 163(2) . . . . ?
C038 C01P C03E C018 -165.8(15) . . . . ?
C038 C01P C010 O0B -6(2) . . . . ?
C038 C01P C010 C01B 164.3(14) . . . . ?
C40 C56 C04P C26 177.9(19) . . . . ?
C039 C01H C01S O0O -2(2) . . . . ?
C039 C01H C01S C026 -179.8(14) . . . . ?
C039 C01H C02I C03B -174.7(15) . . . . ?
C039 C032 C037 C03A -179.0(13) . . . . ?
C040 C03L C36 C04U -179(2) . . . . ?
C041 C02M C03D C02V 4(3) . . . . ?
C041 C02M C63 C64 166.9(19) . . . . ?
C041 C02M C63 C65 -81(3) . . . . ?
C041 C02M C63 C62 49(3) . . . . ?
C41 C04S C18 C04V -179(2) . . . . ?
C042 C01N C038 C01P 132.5(17) . . . . ?
C042 C05C C35 C31 120(3) . . . . ?
C042 C05C C35 C52 -102(3) . . . . ?
C042 C05C C35 C22 6(4) . . . . ?
C043 C03K C031 C01U -1(2) . . . . ?
C043 C03K C031 C02R -178.7(15) . . . . ?
C046 C03B C25 C24 -110(3) . . . . ?
C046 C03B C25 C27 6(4) . . . . ?
C046 C03B C25 C66 125(3) . . . . ?
C73 C57 C26 C04P -1(3) . . . . ?
C73 C57 C26 C04R -179.3(16) . . . . ?
C73 C03X C56 C04P 7(4) . . . . ?
C73 C03X C56 C40 -178(2) . . . . ?
C049 C018 C025 C01B -177.8(13) . . . . ?
C053 C01Q C02A C035 34(2) . . . . ?
C053 C01Q C016 O09 -173.2(14) . . . . ?
C053 C01Q C016 C02E 13(3) . . . . ?
C061 C04C C04I C03W -174.9(18) . . . . ?
C061 C04C C04I C053 -9(3) . . . . ?
C54 C29 C048 C03J 1(4) . . . . ?
C54 C29 C048 C03T 177.7(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.574 -0.009 0.484 10758.4 1761.9 ?
2 -0.657 0.250 0.093 1407.2 422.6 ?
3 -0.041 0.750 0.209 1407.2 422.6 ?
4 0.207 0.433 0.275 66.7 6.9 ?
5 0.207 0.567 0.775 66.7 6.9 ?
6 0.293 0.067 0.725 66.7 6.9 ?
7 0.293 0.933 0.225 66.7 6.9 ?
8 0.707 0.067 0.775 66.7 6.9 ?
9 0.707 0.933 0.275 66.7 6.9 ?
10 0.793 0.433 0.225 66.7 6.9 ?
11 0.793 0.567 0.725 66.7 6.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-3
_audit_block_doi                 10.5517/ccdc.csd.cc2bznyy
_database_code_depnum_ccdc_archive 'CCDC 2174431'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti16L4-3            
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT934_Ti16L4-3            
; 
PROBLEM:Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: The two diffraction points are weak.
;
# end Validation Reply Form
_audit_creation_date             2022-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C384 H472 Cl4 O64 Ti16)'
_chemical_formula_sum            'C96 H118 Cl O16 Ti4'
_chemical_formula_weight         1754.95
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   38.021(13)
_cell_length_b                   38.021(13)
_cell_length_c                   19.702(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28481(20)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9493
_cell_measurement_temperature    297
_cell_measurement_theta_max      46.712
_cell_measurement_theta_min      2.856
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.5596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.7466.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            72899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        48.388
_diffrn_reflns_theta_max         48.388
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      297
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7396
_reflns_number_total             10333
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.408(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         10333
_refine_ls_number_restraints     317
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1227P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.592(14)
 0.408(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C11-C21
 2.5 with sigma of 0.02
 C39A-C24A
 2.5 with sigma of 0.02
 C27-C19A
 1.5 with sigma of 0.02
 C43A-C11A
 2.5 with sigma of 0.02
 C5-C21A
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11A) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46A)
\\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39A) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C7, C46, C46A, C47, C47A, C48, C48A, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C11, C11A, C21, C21A, C28, C43, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C19A, C24, C24A, C27, C39, C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C19A, C24, C24A, C27, C36, C39, C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C11A)=Sof(H11d)=Sof(H11e)=Sof(H11f)=Sof(C21A)=Sof(H21d)=Sof(H21e)=
 Sof(H21f)=Sof(C43A)=Sof(H43d)=Sof(H43e)=Sof(H43f)=1-FVAR(1)
 Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(H21c)=
 Sof(C43)=Sof(H43a)=Sof(H43b)=Sof(H43c)=FVAR(1)
 Sof(C19A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C24A)=Sof(H24d)=Sof(H24e)=
 Sof(H24f)=Sof(C39A)=Sof(H39d)=Sof(H39e)=Sof(H39f)=1-FVAR(2)
 Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(H24c)=
 Sof(C39)=Sof(H39a)=Sof(H39b)=Sof(H39c)=FVAR(2)
 Fixed Sof: C46(0.5) C46A(0.5) C47(0.5) H47a(0.5) H47b(0.5) H47c(0.5)
 C47A(0.5) H47d(0.5) H47e(0.5) H47f(0.5) C48(0.5) H48a(0.5) H48b(0.5) H48c(0.5)
 C48A(0.5) H48d(0.5) H48e(0.5) H48f(0.5) C49(0.5) H49a(0.5) H49b(0.5) H49c(0.5)
 C50(0.5) H50a(0.5) H50b(0.5) H50c(0.5)
7.a Riding coordinates:
 C21(H21a,H21b,H21c)
7.b Ternary CH refined with riding coordinates:
 C9(H9)
7.c Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C8(H8a,H8b), C13(H13a,H13b), C44(H44a,H44b)
7.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C20(H20), C23(H23), C25(H25), C31(H31), C32(H32), C34(H34), C38(H38)
7.e Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C11(H11a,H11b,H11c), C11A(H11d,H11e,H11f), C19(H19a,H19b,
 H19c), C19A(H19d,H19e,H19f), C21A(H21d,H21e,H21f), C24(H24a,H24b,H24c),
 C24A(H24d,H24e,H24f), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C37(H37a,H37b,
 H37c), C39(H39a,H39b,H39c), C39A(H39d,H39e,H39f), C41(H41a,H41b,H41c),
 C43(H43a,H43b,H43c), C43A(H43d,H43e,H43f), C47(H47a,H47b,H47c), C47A(H47d,H47e,
 H47f), C48(H48a,H48b,H48c), C48A(H48d,H48e,H48f), C49(H49a,H49b,H49c),
 C50(H50a,H50b,H50c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.42336(3) 0.67433(3) 0.54499(6) 0.0521(3) Uani 1 1 d . . . . .
Ti3 Ti 0.51794(3) 0.68207(4) 0.56883(6) 0.0633(4) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.73974(12) 0.500000 0.1525(17) Uani 1 2 d S T P . .
O1 O 0.41932(11) 0.62124(10) 0.51660(19) 0.0516(10) Uani 1 1 d . . . . .
O2 O 0.47160(10) 0.67089(10) 0.53286(19) 0.0509(10) Uani 1 1 d . . . . .
O3 O 0.52216(12) 0.64317(15) 0.6188(3) 0.0810(15) Uani 1 1 d . . . . .
O4 O 0.37042(11) 0.67014(11) 0.5163(2) 0.0548(10) Uani 1 1 d . . . . .
O5 O 0.41505(11) 0.71937(11) 0.5674(2) 0.0606(11) Uani 1 1 d . . . . .
O6 O 0.41589(11) 0.65798(12) 0.6317(2) 0.0580(11) Uani 1 1 d . . . . .
O7 O 0.51259(15) 0.71101(16) 0.6402(3) 0.1029(19) Uani 1 1 d . . . . .
O8 O 0.56942(11) 0.68999(12) 0.5551(2) 0.0616(11) Uani 1 1 d . . . . .
C1 C 0.38871(16) 0.61129(16) 0.500000 0.052(2) Uani 1 2 d S T P . .
C2 C 0.5321(3) 0.7346(4) 0.7448(6) 0.136(4) Uani 1 1 d . . . . .
H2A H 0.517642 0.719910 0.773114 0.203 Uiso 1 1 calc R U . . .
H2B H 0.536498 0.756461 0.767499 0.203 Uiso 1 1 calc R U . . .
H2C H 0.553987 0.722884 0.735979 0.203 Uiso 1 1 calc R U . . .
C3 C 0.5938(2) 0.6417(2) 0.6554(4) 0.079(2) Uani 1 1 d . . . . .
H3A H 0.586153 0.634832 0.610366 0.095 Uiso 1 1 calc R U . . .
H3B H 0.614338 0.627642 0.666500 0.095 Uiso 1 1 calc R U . . .
C4 C 0.35980(15) 0.64020(15) 0.500000 0.049(2) Uani 1 2 d S T P . .
C5 C 0.3004(3) 0.8151(3) 0.5756(6) 0.117(3) Uani 1 1 d D . . . .
C6 C 0.44524(18) 0.66051(18) 0.7367(3) 0.0605(18) Uani 1 1 d . . . . .
C7 C 0.6368(3) 0.7284(4) 0.7059(5) 0.122(4) Uani 1 1 d . . . . .
C8 C 0.46588(17) 0.62841(19) 0.7147(3) 0.0600(17) Uani 1 1 d . . . . .
H8A H 0.454827 0.607770 0.734208 0.072 Uiso 1 1 calc R U . . .
H8B H 0.464072 0.626365 0.665719 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5132(4) 0.7415(3) 0.6781(7) 0.134(4) Uani 1 1 d . U . . .
H9 H 0.528153 0.758009 0.652993 0.161 Uiso 1 1 calc R U . . .
C10 C 0.36348(19) 0.7399(2) 0.6247(4) 0.0682(19) Uani 1 1 d . . . . .
C11 C 0.2689(7) 0.7960(7) 0.5869(15) 0.115(8) Uani 0.424(19) 1 d D U P A 1
H11A H 0.272843 0.778428 0.621091 0.173 Uiso 0.424(19) 1 calc R U P A 1
H11B H 0.261766 0.784757 0.545426 0.173 Uiso 0.424(19) 1 calc R U P A 1
H11C H 0.250744 0.811753 0.601682 0.173 Uiso 0.424(19) 1 calc R U P A 1
C11A C 0.2765(6) 0.8049(6) 0.5197(14) 0.158(9) Uani 0.576(19) 1 d D U P A 2
H11D H 0.263861 0.784015 0.532138 0.237 Uiso 0.576(19) 1 calc R U P A 2
H11E H 0.289957 0.800479 0.479360 0.237 Uiso 0.576(19) 1 calc R U P A 2
H11F H 0.260093 0.823619 0.511232 0.237 Uiso 0.576(19) 1 calc R U P A 2
C12 C 0.5313(2) 0.63633(19) 0.6874(4) 0.0657(19) Uani 1 1 d . . . . .
C13 C 0.4067(2) 0.7630(2) 0.4561(5) 0.094(3) Uani 1 1 d . . . . .
H13A H 0.429677 0.755958 0.472634 0.113 Uiso 1 1 calc R U . . .
H13B H 0.409129 0.786389 0.436964 0.113 Uiso 1 1 calc R U . . .
C14 C 0.39705(19) 0.7007(2) 0.7138(3) 0.0662(19) Uani 1 1 d . . . . .
C15 C 0.6264(3) 0.6931(3) 0.7030(4) 0.102(3) Uani 1 1 d . . . . .
H15 H 0.634590 0.677729 0.736205 0.123 Uiso 1 1 calc R U . . .
C16 C 0.38759(19) 0.74177(18) 0.5694(4) 0.068(2) Uani 1 1 d . . . . .
C17 C 0.6039(2) 0.7380(3) 0.6006(4) 0.092(3) Uani 1 1 d . . . . .
C18 C 0.56534(18) 0.6330(2) 0.7046(3) 0.0619(18) Uani 1 1 d . . . . .
C19 C 0.5420(4) 0.6300(6) 0.9377(6) 0.138(6) Uani 0.816(17) 1 d . U P B 1
H19A H 0.516908 0.627635 0.933836 0.207 Uiso 0.816(17) 1 calc R U P B 1
H19B H 0.548612 0.653746 0.926836 0.207 Uiso 0.816(17) 1 calc R U P B 1
H19C H 0.549074 0.624696 0.983294 0.207 Uiso 0.816(17) 1 calc R U P B 1
C19A C 0.5316(11) 0.6029(16) 0.940(2) 0.080(12) Uani 0.184(17) 1 d D U P B 2
H19D H 0.515943 0.584146 0.928015 0.121 Uiso 0.184(17) 1 calc R U P B 2
H19E H 0.518797 0.624613 0.942241 0.121 Uiso 0.184(17) 1 calc R U P B 2
H19F H 0.541724 0.598046 0.984018 0.121 Uiso 0.184(17) 1 calc R U P B 2
C20 C 0.3369(2) 0.7644(2) 0.6233(4) 0.082(2) Uani 1 1 d . U . . .
H20 H 0.321069 0.764104 0.659234 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3133(10) 0.8385(9) 0.627(2) 0.197(14) Uani 0.424(19) 1 d D U P A 1
H21A H 0.319500 0.825332 0.666446 0.295 Uiso 0.424(19) 1 d R U P A 1
H21B H 0.295140 0.855072 0.637686 0.295 Uiso 0.424(19) 1 d R U P A 1
H21C H 0.333610 0.850872 0.610236 0.295 Uiso 0.424(19) 1 d R U P A 1
C21A C 0.2783(6) 0.8112(6) 0.6365(13) 0.134(8) Uani 0.576(19) 1 d D U P A 2
H21D H 0.292021 0.816017 0.676260 0.201 Uiso 0.576(19) 1 calc R U P A 2
H21E H 0.269322 0.787638 0.638671 0.201 Uiso 0.576(19) 1 calc R U P A 2
H21F H 0.258975 0.827481 0.634132 0.201 Uiso 0.576(19) 1 calc R U P A 2
C22 C 0.41971(17) 0.67344(19) 0.6937(3) 0.0592(17) Uani 1 1 d . . . . .
C23 C 0.5740(2) 0.6225(2) 0.7687(4) 0.085(2) Uani 1 1 d . . . . .
H23 H 0.597625 0.620450 0.779924 0.103 Uiso 1 1 calc R U . . .
C24 C 0.5420(6) 0.5717(6) 0.9044(10) 0.183(8) Uani 0.816(17) 1 d . U P B 1
H24A H 0.517090 0.575209 0.908094 0.274 Uiso 0.816(17) 1 calc R U P B 1
H24B H 0.550894 0.562245 0.946169 0.274 Uiso 0.816(17) 1 calc R U P B 1
H24C H 0.546855 0.555646 0.868013 0.274 Uiso 0.816(17) 1 calc R U P B 1
C24A C 0.5822(15) 0.5726(14) 0.889(3) 0.080(12) Uani 0.184(17) 1 d D U P B 2
H24D H 0.584458 0.563360 0.933917 0.120 Uiso 0.184(17) 1 calc R U P B 2
H24E H 0.605015 0.578435 0.871378 0.120 Uiso 0.184(17) 1 calc R U P B 2
H24F H 0.571406 0.555280 0.860067 0.120 Uiso 0.184(17) 1 calc R U P B 2
C25 C 0.4024(2) 0.7145(2) 0.7785(4) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.387075 0.731825 0.793988 0.091 Uiso 1 1 calc R U . . .
C26 C 0.5043(2) 0.62801(19) 0.7336(3) 0.0638(18) Uani 1 1 d . . . . .
C27 C 0.5593(3) 0.6056(4) 0.8904(4) 0.120(3) Uani 1 1 d D . . . .
C28 C 0.3316(2) 0.7893(2) 0.5739(5) 0.091(2) Uani 1 1 d . . . . .
C29 C 0.4341(3) 0.7216(4) 0.8902(4) 0.120(4) Uani 1 1 d . . . . .
C30 C 0.38288(19) 0.76512(19) 0.5139(4) 0.072(2) Uani 1 1 d . . . . .
C31 C 0.6265(3) 0.7494(3) 0.6535(5) 0.107(3) Uani 1 1 d . . . . .
H31 H 0.634682 0.772455 0.652301 0.129 Uiso 1 1 calc R U . . .
C32 C 0.44998(19) 0.6768(2) 0.7981(3) 0.0665(19) Uani 1 1 d . . . . .
H32 H 0.468219 0.669122 0.825807 0.080 Uiso 1 1 calc R U . . .
C33 C 0.4018(3) 0.7142(3) 0.9335(4) 0.126(4) Uani 1 1 d . . . . .
H33A H 0.383239 0.729970 0.920745 0.188 Uiso 1 1 calc R U . . .
H33B H 0.407524 0.717671 0.980509 0.188 Uiso 1 1 calc R U . . .
H33C H 0.394346 0.690377 0.926563 0.188 Uiso 1 1 calc R U . . .
C34 C 0.5149(2) 0.6176(2) 0.7976(4) 0.079(2) Uani 1 1 d . . . . .
H34 H 0.497425 0.612209 0.829045 0.095 Uiso 1 1 calc R U . . .
C35 C 0.4655(3) 0.7053(3) 0.9299(5) 0.142(5) Uani 1 1 d . U . . .
H35A H 0.462203 0.680358 0.933798 0.214 Uiso 1 1 calc R U . . .
H35B H 0.466698 0.715546 0.974354 0.214 Uiso 1 1 calc R U . . .
H35C H 0.487008 0.709964 0.905951 0.214 Uiso 1 1 calc R U . . .
C36 C 0.5490(2) 0.6147(3) 0.8180(4) 0.088(3) Uani 1 1 d . . . . .
C37 C 0.4390(3) 0.7624(3) 0.8810(6) 0.123(4) Uani 1 1 d . . . . .
H37A H 0.459918 0.766811 0.855011 0.185 Uiso 1 1 calc R U . . .
H37B H 0.441106 0.773314 0.924695 0.185 Uiso 1 1 calc R U . . .
H37C H 0.419018 0.771857 0.857565 0.185 Uiso 1 1 calc R U . . .
C38 C 0.3551(3) 0.7882(2) 0.5190(5) 0.103(3) Uani 1 1 d . . . . .
H38 H 0.351771 0.804165 0.483842 0.124 Uiso 1 1 calc R U . . .
C39 C 0.5953(5) 0.5901(7) 0.8942(10) 0.162(8) Uani 0.816(17) 1 d . U P B 1
H39A H 0.597773 0.577268 0.935864 0.244 Uiso 0.816(17) 1 calc R U P B 1
H39B H 0.612486 0.608622 0.892690 0.244 Uiso 0.816(17) 1 calc R U P B 1
H39C H 0.598840 0.574533 0.856496 0.244 Uiso 0.816(17) 1 calc R U P B 1
C39A C 0.5862(19) 0.6361(14) 0.917(3) 0.144(17) Uani 0.184(17) 1 d D U P B 2
H39D H 0.583847 0.638968 0.964878 0.217 Uiso 0.184(17) 1 calc R U P B 2
H39E H 0.580788 0.657954 0.894494 0.217 Uiso 0.184(17) 1 calc R U P B 2
H39F H 0.609965 0.629449 0.906113 0.217 Uiso 0.184(17) 1 calc R U P B 2
C40 C 0.60484(18) 0.6802(3) 0.6532(4) 0.074(2) Uani 1 1 d . . . . .
C41 C 0.4795(4) 0.7580(3) 0.6827(7) 0.145(5) Uani 1 1 d . . . . .
H41A H 0.479421 0.779133 0.656224 0.218 Uiso 1 1 calc R U . . .
H41B H 0.474544 0.763561 0.729297 0.218 Uiso 1 1 calc R U . . .
H41C H 0.461798 0.742193 0.665848 0.218 Uiso 1 1 calc R U . . .
C42 C 0.4293(2) 0.7038(2) 0.8207(4) 0.082(2) Uani 1 1 d . . . . .
C43 C 0.3012(8) 0.8399(8) 0.5159(18) 0.120(9) Uani 0.424(19) 1 d . U P A 1
H43A H 0.324254 0.849941 0.511684 0.179 Uiso 0.424(19) 1 calc R U P A 1
H43B H 0.284313 0.858374 0.522871 0.179 Uiso 0.424(19) 1 calc R U P A 1
H43C H 0.295447 0.827271 0.475260 0.179 Uiso 0.424(19) 1 calc R U P A 1
C43A C 0.3147(8) 0.8516(7) 0.5484(18) 0.178(11) Uani 0.576(19) 1 d D U P A 2
H43D H 0.299217 0.870099 0.562485 0.267 Uiso 0.576(19) 1 calc R U P A 2
H43E H 0.315854 0.850973 0.499731 0.267 Uiso 0.576(19) 1 calc R U P A 2
H43F H 0.337815 0.855745 0.566442 0.267 Uiso 0.576(19) 1 calc R U P A 2
C44 C 0.36419(18) 0.7108(2) 0.6740(4) 0.069(2) Uani 1 1 d . . . . .
H44A H 0.356772 0.689826 0.649764 0.083 Uiso 1 1 calc R U . . .
H44B H 0.346034 0.715718 0.707241 0.083 Uiso 1 1 calc R U . . .
C45 C 0.5923(2) 0.7026(2) 0.6034(4) 0.078(2) Uani 1 1 d . . . . .
C46 C 0.6659(8) 0.7349(7) 0.7588(13) 0.097(5) Uani 0.5 1 d . U P C 1
C46A C 0.6496(8) 0.7503(8) 0.7679(15) 0.105(6) Uani 0.5 1 d . U P C 2
C47 C 0.6733(5) 0.7071(6) 0.8157(11) 0.107(6) Uani 0.5 1 d . U P C 1
H47A H 0.651459 0.700110 0.836144 0.161 Uiso 0.5 1 calc R U P C 1
H47B H 0.688278 0.717298 0.849655 0.161 Uiso 0.5 1 calc R U P C 1
H47C H 0.684625 0.686927 0.796302 0.161 Uiso 0.5 1 calc R U P C 1
C47A C 0.6609(6) 0.7900(6) 0.7543(13) 0.109(6) Uani 0.5 1 d . U P C 2
H47D H 0.663067 0.793827 0.706306 0.164 Uiso 0.5 1 calc R U P C 2
H47E H 0.683099 0.794515 0.775840 0.164 Uiso 0.5 1 calc R U P C 2
H47F H 0.643406 0.805538 0.772495 0.164 Uiso 0.5 1 calc R U P C 2
C48 C 0.7024(4) 0.7434(4) 0.7262(10) 0.084(4) Uani 0.5 1 d . U P C 1
H48A H 0.712700 0.722126 0.708963 0.126 Uiso 0.5 1 calc R U P C 1
H48B H 0.717603 0.753457 0.759816 0.126 Uiso 0.5 1 calc R U P C 1
H48C H 0.699247 0.759791 0.689622 0.126 Uiso 0.5 1 calc R U P C 1
C48A C 0.6291(7) 0.7472(7) 0.8336(12) 0.131(7) Uani 0.5 1 d . U P C 2
H48D H 0.610806 0.764578 0.834305 0.196 Uiso 0.5 1 calc R U P C 2
H48E H 0.644697 0.750974 0.871245 0.196 Uiso 0.5 1 calc R U P C 2
H48F H 0.618951 0.724179 0.836763 0.196 Uiso 0.5 1 calc R U P C 2
C49 C 0.6846(7) 0.7299(7) 0.7786(13) 0.109(7) Uani 0.5 1 d . U P C 2
H49A H 0.679653 0.707005 0.796520 0.163 Uiso 0.5 1 calc R U P C 2
H49B H 0.699235 0.742628 0.809829 0.163 Uiso 0.5 1 calc R U P C 2
H49C H 0.696575 0.727648 0.735875 0.163 Uiso 0.5 1 calc R U P C 2
C50 C 0.6524(7) 0.7670(9) 0.7915(14) 0.123(8) Uani 0.5 1 d . U P C 1
H50A H 0.637720 0.779530 0.760074 0.184 Uiso 0.5 1 calc R U P C 1
H50B H 0.671723 0.781636 0.804894 0.184 Uiso 0.5 1 calc R U P C 1
H50C H 0.638857 0.760665 0.830792 0.184 Uiso 0.5 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti3 3.1776(17) 7_656 ?
Ti1 O1 2.100(4) . ?
Ti1 O2 1.855(4) . ?
Ti1 O4 2.097(4) . ?
Ti1 O5 1.797(4) . ?
Ti1 O6 1.839(4) . ?
Ti1 O8 2.079(4) 7_656 ?
Ti3 Ti3 3.036(2) 7_656 ?
Ti3 Cl1 2.667(4) . ?
Ti3 O2 1.946(4) . ?
Ti3 O2 2.086(4) 7_656 ?
Ti3 O3 1.784(5) . ?
Ti3 O7 1.798(6) . ?
Ti3 O8 1.998(4) . ?
O1 C1 1.267(5) . ?
O3 C12 1.419(8) . ?
O4 C4 1.250(5) . ?
O5 C16 1.348(8) . ?
O6 C22 1.364(7) . ?
O7 C9 1.380(12) . ?
O8 C45 1.376(8) . ?
C1 C4 1.554(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C9 1.521(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C18 1.490(11) . ?
C3 C40 1.523(12) . ?
C5 C11 1.42(3) . ?
C5 C11A 1.48(2) . ?
C5 C21 1.43(3) . ?
C5 C21A 1.473(18) . ?
C5 C28 1.540(13) . ?
C5 C43 1.51(3) . ?
C5 C43A 1.58(3) . ?
C6 C8 1.515(9) . ?
C6 C22 1.380(9) . ?
C6 C32 1.370(10) . ?
C7 C15 1.402(15) . ?
C7 C31 1.363(16) . ?
C7 C46 1.54(3) . ?
C7 C46A 1.55(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C26 1.509(10) . ?
C9 H9 0.9800 . ?
C9 C41 1.429(15) . ?
C10 C16 1.425(10) . ?
C10 C20 1.375(10) . ?
C10 C44 1.474(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12 C18 1.345(10) . ?
C12 C26 1.406(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C17 1.520(13) 7_656 ?
C13 C30 1.458(12) . ?
C14 C22 1.404(10) . ?
C14 C25 1.395(10) . ?
C14 C44 1.523(10) . ?
C15 H15 0.9300 . ?
C15 C40 1.370(11) . ?
C16 C30 1.420(10) . ?
C17 C31 1.418(12) . ?
C17 C45 1.417(12) . ?
C18 C23 1.366(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C27 1.470(19) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C19A C27 1.44(3) . ?
C20 H20 0.9300 . ?
C20 C28 1.371(11) . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9598 . ?
C21 H21C 0.9601 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C23 H23 0.9300 . ?
C23 C36 1.389(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C27 1.47(2) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C24A C27 1.53(6) . ?
C25 H25 0.9300 . ?
C25 C42 1.377(10) . ?
C26 C34 1.381(10) . ?
C27 C36 1.518(11) . ?
C27 C39 1.49(2) . ?
C27 C39A 1.63(6) . ?
C28 C38 1.404(12) . ?
C29 C33 1.521(15) . ?
C29 C35 1.554(13) . ?
C29 C37 1.572(16) . ?
C29 C42 1.539(11) . ?
C30 C38 1.376(11) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C42 1.370(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C36 1.364(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40 C45 1.384(12) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C46 C47 1.57(4) . ?
C46 C48 1.56(3) . ?
C46 C50 1.47(4) . ?
C46A C47A 1.59(4) . ?
C46A C48A 1.51(4) . ?
C46A C49 1.55(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 Ti3 87.27(12) . 7_656 ?
O2 Ti1 Ti3 38.82(12) . 7_656 ?
O2 Ti1 O1 88.29(17) . . ?
O2 Ti1 O4 155.41(17) . . ?
O2 Ti1 O8 76.54(17) . 7_656 ?
O4 Ti1 Ti3 119.39(12) . 7_656 ?
O4 Ti1 O1 77.58(16) . . ?
O5 Ti1 Ti3 102.07(15) . 7_656 ?
O5 Ti1 O1 165.64(19) . . ?
O5 Ti1 O2 105.84(19) . . ?
O5 Ti1 O4 88.29(19) . . ?
O5 Ti1 O6 93.8(2) . . ?
O5 Ti1 O8 89.09(19) . 7_656 ?
O6 Ti1 Ti3 142.65(14) . 7_656 ?
O6 Ti1 O1 84.90(18) . . ?
O6 Ti1 O2 104.38(18) . . ?
O6 Ti1 O4 94.40(18) . . ?
O6 Ti1 O8 176.6(2) . 7_656 ?
O8 Ti1 Ti3 37.90(12) 7_656 7_656 ?
O8 Ti1 O1 91.84(17) 7_656 . ?
O8 Ti1 O4 83.82(17) 7_656 . ?
Ti3 Ti3 Ti1 71.65(5) 7_656 7_656 ?
Cl1 Ti3 Ti1 84.08(4) . 7_656 ?
Cl1 Ti3 Ti3 55.30(6) . 7_656 ?
O2 Ti3 Ti1 33.86(11) 7_656 7_656 ?
O2 Ti3 Ti1 111.02(12) . 7_656 ?
O2 Ti3 Ti3 42.93(12) . 7_656 ?
O2 Ti3 Ti3 39.44(11) 7_656 7_656 ?
O2 Ti3 Cl1 76.28(13) . . ?
O2 Ti3 Cl1 74.21(12) 7_656 . ?
O2 Ti3 O2 77.19(18) . 7_656 ?
O2 Ti3 O8 150.50(17) . . ?
O3 Ti3 Ti1 104.46(18) . 7_656 ?
O3 Ti3 Ti3 122.24(18) . 7_656 ?
O3 Ti3 Cl1 170.16(16) . . ?
O3 Ti3 O2 110.1(2) . 7_656 ?
O3 Ti3 O2 95.8(2) . . ?
O3 Ti3 O7 94.9(3) . . ?
O3 Ti3 O8 96.4(2) . . ?
O7 Ti3 Ti1 133.51(19) . 7_656 ?
O7 Ti3 Ti3 130.4(2) . 7_656 ?
O7 Ti3 Cl1 82.3(2) . . ?
O7 Ti3 O2 153.9(3) . 7_656 ?
O7 Ti3 O2 108.4(2) . . ?
O7 Ti3 O8 97.1(2) . . ?
O8 Ti3 Ti1 39.72(12) . 7_656 ?
O8 Ti3 Ti3 108.63(13) . 7_656 ?
O8 Ti3 Cl1 93.33(14) . . ?
O8 Ti3 O2 73.41(16) . 7_656 ?
Ti3 Cl1 Ti3 69.39(13) . 7_656 ?
C1 O1 Ti1 115.0(4) . . ?
Ti1 O2 Ti3 107.33(18) . 7_656 ?
Ti1 O2 Ti3 146.4(2) . . ?
Ti3 O2 Ti3 97.62(17) . 7_656 ?
C12 O3 Ti3 134.4(5) . . ?
C4 O4 Ti1 116.6(4) . . ?
C16 O5 Ti1 138.2(4) . . ?
C22 O6 Ti1 132.1(4) . . ?
C9 O7 Ti3 159.4(8) . . ?
Ti3 O8 Ti1 102.38(18) . 7_656 ?
C45 O8 Ti1 132.3(4) . 7_656 ?
C45 O8 Ti3 125.3(4) . . ?
O1 C1 O1 128.0(8) 8_666 . ?
O1 C1 C4 116.0(4) . . ?
O1 C1 C4 116.0(4) 8_666 . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C2 H2A 109.5 . . ?
C9 C2 H2B 109.5 . . ?
C9 C2 H2C 109.5 . . ?
H3A C3 H3B 107.5 . . ?
C18 C3 H3A 108.4 . . ?
C18 C3 H3B 108.4 . . ?
C18 C3 C40 115.5(6) . . ?
C40 C3 H3A 108.4 . . ?
C40 C3 H3B 108.4 . . ?
O4 C4 O4 130.9(8) . 8_666 ?
O4 C4 C1 114.6(4) 8_666 . ?
O4 C4 C1 114.6(4) . . ?
C11 C5 C21 120(2) . . ?
C11 C5 C28 109.0(13) . . ?
C11 C5 C43 117.3(18) . . ?
C11A C5 C28 106.8(12) . . ?
C11A C5 C43A 100.8(15) . . ?
C21 C5 C28 98.6(16) . . ?
C21 C5 C43 99(2) . . ?
C21A C5 C11A 103.1(18) . . ?
C21A C5 C28 113.2(10) . . ?
C21A C5 C43A 124.1(17) . . ?
C28 C5 C43A 106.7(15) . . ?
C43 C5 C28 111.6(14) . . ?
C22 C6 C8 118.4(6) . . ?
C32 C6 C8 123.4(6) . . ?
C32 C6 C22 118.3(6) . . ?
C15 C7 C46 112.4(14) . . ?
C15 C7 C46A 129.2(14) . . ?
C31 C7 C15 116.7(9) . . ?
C31 C7 C46 128.8(13) . . ?
C31 C7 C46A 111.9(15) . . ?
C6 C8 H8A 108.3 . . ?
C6 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C26 C8 C6 116.0(6) . . ?
C26 C8 H8A 108.3 . . ?
C26 C8 H8B 108.3 . . ?
O7 C9 C2 109.2(10) . . ?
O7 C9 H9 105.9 . . ?
O7 C9 C41 112.8(11) . . ?
C2 C9 H9 105.9 . . ?
C41 C9 C2 116.4(12) . . ?
C41 C9 H9 105.9 . . ?
C16 C10 C44 122.0(6) . . ?
C20 C10 C16 115.1(7) . . ?
C20 C10 C44 122.4(7) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C11A H11D 109.5 . . ?
C5 C11A H11E 109.5 . . ?
C5 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C18 C12 O3 119.4(7) . . ?
C18 C12 C26 121.2(6) . . ?
C26 C12 O3 118.7(6) . . ?
H13A C13 H13B 107.3 . . ?
C17 C13 H13A 108.2 7_656 . ?
C17 C13 H13B 108.2 7_656 . ?
C30 C13 H13A 108.2 . . ?
C30 C13 H13B 108.2 . . ?
C30 C13 C17 116.4(8) . 7_656 ?
C22 C14 C44 122.9(6) . . ?
C25 C14 C22 116.5(6) . . ?
C25 C14 C44 119.7(6) . . ?
C7 C15 H15 118.6 . . ?
C40 C15 C7 122.7(10) . . ?
C40 C15 H15 118.6 . . ?
O5 C16 C10 119.2(6) . . ?
O5 C16 C30 118.1(7) . . ?
C30 C16 C10 122.6(6) . . ?
C31 C17 C13 120.6(9) . 7_656 ?
C45 C17 C13 122.7(7) . 7_656 ?
C45 C17 C31 116.7(9) . . ?
C12 C18 C3 121.1(6) . . ?
C12 C18 C23 119.4(7) . . ?
C23 C18 C3 119.5(6) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C19 H19A 109.5 . . ?
C27 C19 H19B 109.5 . . ?
C27 C19 H19C 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C27 C19A H19D 109.5 . . ?
C27 C19A H19E 109.5 . . ?
C27 C19A H19F 109.5 . . ?
C10 C20 H20 116.9 . . ?
C28 C20 C10 126.1(8) . . ?
C28 C20 H20 116.9 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 108.8 . . ?
C5 C21 H21C 110.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.4 . . ?
H21B C21 H21C 109.5 . . ?
C5 C21A H21D 109.5 . . ?
C5 C21A H21E 109.5 . . ?
C5 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O6 C22 C6 118.2(6) . . ?
O6 C22 C14 120.3(6) . . ?
C6 C22 C14 121.4(6) . . ?
C18 C23 H23 118.5 . . ?
C18 C23 C36 123.1(7) . . ?
C36 C23 H23 118.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C27 C24A H24D 109.5 . . ?
C27 C24A H24E 109.5 . . ?
C27 C24A H24F 109.5 . . ?
C14 C25 H25 118.4 . . ?
C42 C25 C14 123.2(7) . . ?
C42 C25 H25 118.4 . . ?
C12 C26 C8 122.9(6) . . ?
C34 C26 C8 120.6(7) . . ?
C34 C26 C12 116.4(7) . . ?
C19 C27 C24 103.6(14) . . ?
C19 C27 C36 109.7(10) . . ?
C19 C27 C39 128.9(14) . . ?
C19A C27 C24A 112(3) . . ?
C19A C27 C36 118(2) . . ?
C19A C27 C39A 107(4) . . ?
C24 C27 C36 105.1(12) . . ?
C24 C27 C39 93.0(14) . . ?
C24A C27 C39A 103(3) . . ?
C36 C27 C24A 108(2) . . ?
C36 C27 C39A 107(3) . . ?
C39 C27 C36 111.8(10) . . ?
C20 C28 C5 122.5(9) . . ?
C20 C28 C38 115.6(8) . . ?
C38 C28 C5 121.7(9) . . ?
C33 C29 C35 105.4(10) . . ?
C33 C29 C37 110.0(8) . . ?
C33 C29 C42 108.7(9) . . ?
C35 C29 C37 111.1(10) . . ?
C42 C29 C35 111.5(8) . . ?
C42 C29 C37 110.0(9) . . ?
C16 C30 C13 119.3(7) . . ?
C38 C30 C13 124.7(8) . . ?
C38 C30 C16 116.1(8) . . ?
C7 C31 C17 123.6(9) . . ?
C7 C31 H31 118.2 . . ?
C17 C31 H31 118.2 . . ?
C6 C32 H32 118.3 . . ?
C42 C32 C6 123.4(7) . . ?
C42 C32 H32 118.3 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34 117.7 . . ?
C36 C34 C26 124.6(7) . . ?
C36 C34 H34 117.7 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C36 C27 122.0(8) . . ?
C34 C36 C23 115.3(7) . . ?
C34 C36 C27 122.6(8) . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 H38 117.9 . . ?
C30 C38 C28 124.3(9) . . ?
C30 C38 H38 117.9 . . ?
C27 C39 H39A 109.5 . . ?
C27 C39 H39B 109.5 . . ?
C27 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C39A H39D 109.5 . . ?
C27 C39A H39E 109.5 . . ?
C27 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C15 C40 C3 119.2(8) . . ?
C15 C40 C45 119.6(9) . . ?
C45 C40 C3 121.2(6) . . ?
C9 C41 H41A 109.5 . . ?
C9 C41 H41B 109.5 . . ?
C9 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C25 C42 C29 119.8(7) . . ?
C32 C42 C25 116.9(7) . . ?
C32 C42 C29 123.3(7) . . ?
C5 C43 H43A 109.5 . . ?
C5 C43 H43B 109.5 . . ?
C5 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C5 C43A H43D 109.5 . . ?
C5 C43A H43E 109.5 . . ?
C5 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C10 C44 C14 122.9(7) . . ?
C10 C44 H44A 106.6 . . ?
C10 C44 H44B 106.6 . . ?
C14 C44 H44A 106.6 . . ?
C14 C44 H44B 106.6 . . ?
H44A C44 H44B 106.6 . . ?
O8 C45 C17 120.1(8) . . ?
O8 C45 C40 119.5(7) . . ?
C40 C45 C17 120.4(7) . . ?
C7 C46 C47 120.4(17) . . ?
C7 C46 C48 113.1(18) . . ?
C48 C46 C47 106(2) . . ?
C50 C46 C7 100(3) . . ?
C50 C46 C47 108(2) . . ?
C50 C46 C48 109(2) . . ?
C7 C46A C47A 117(2) . . ?
C48A C46A C7 118(2) . . ?
C48A C46A C47A 111(3) . . ?
C48A C46A C49 107(2) . . ?
C49 C46A C7 96(2) . . ?
C49 C46A C47A 105(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46A C48A H48D 109.5 . . ?
C46A C48A H48E 109.5 . . ?
C46A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C46A C49 H49A 109.5 . . ?
C46A C49 H49B 109.5 . . ?
C46A C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti3 O3 C12 116.6(6) 7_656 . . . ?
Ti1 Ti3 O7 C9 40(2) 7_656 . . . ?
Ti1 O1 C1 O1 -177.2(3) . . . 8_666 ?
Ti1 O1 C1 C4 2.8(3) . . . . ?
Ti1 O4 C4 O4 176.6(3) . . . 8_666 ?
Ti1 O4 C4 C1 -3.4(3) . . . . ?
Ti1 O5 C16 C10 79.0(9) . . . . ?
Ti1 O5 C16 C30 -97.6(8) . . . . ?
Ti1 O6 C22 C6 -114.0(6) . . . . ?
Ti1 O6 C22 C14 68.8(8) . . . . ?
Ti1 O8 C45 C17 77.0(10) 7_656 . . . ?
Ti1 O8 C45 C40 -100.7(7) 7_656 . . . ?
Ti3 Ti1 O2 Ti3 136.2(5) 7_656 . . . ?
Ti3 Ti1 O5 C16 122.5(7) 7_656 . . . ?
Ti3 Ti1 O6 C22 88.1(6) 7_656 . . . ?
Ti3 Ti3 O3 C12 -166.3(6) 7_656 . . . ?
Ti3 Ti3 O7 C9 -64(2) 7_656 . . . ?
Ti3 O3 C12 C18 -86.2(8) . . . . ?
Ti3 O3 C12 C26 103.1(7) . . . . ?
Ti3 O7 C9 C2 -128.9(18) . . . . ?
Ti3 O7 C9 C41 100(2) . . . . ?
Ti3 O8 C45 C17 -103.3(7) . . . . ?
Ti3 O8 C45 C40 79.0(8) . . . . ?
Cl1 Ti3 O7 C9 -35(2) . . . . ?
O1 Ti1 O2 Ti3 87.77(19) . . . 7_656 ?
O1 Ti1 O2 Ti3 -136.1(4) . . . . ?
O1 Ti1 O5 C16 -7.2(12) . . . . ?
O1 Ti1 O6 C22 166.8(5) . . . . ?
O1 C1 C4 O4 -179.7(3) . . . 8_666 ?
O1 C1 C4 O4 0.3(3) 8_666 . . 8_666 ?
O1 C1 C4 O4 -179.7(3) 8_666 . . . ?
O1 C1 C4 O4 0.3(3) . . . . ?
O2 Ti1 O5 C16 162.3(6) . . . . ?
O2 Ti1 O6 C22 79.9(5) . . . . ?
O2 Ti3 O3 C12 -130.0(6) . . . . ?
O2 Ti3 O3 C12 151.6(6) 7_656 . . . ?
O2 Ti3 O7 C9 -107(2) . . . . ?
O2 Ti3 O7 C9 -9(2) 7_656 . . . ?
O3 Ti3 O7 C9 155(2) . . . . ?
O3 C12 C18 C3 9.3(11) . . . . ?
O3 C12 C18 C23 -172.6(7) . . . . ?
O3 C12 C26 C8 -4.3(10) . . . . ?
O3 C12 C26 C34 172.7(7) . . . . ?
O4 Ti1 O2 Ti3 33.4(5) . . . 7_656 ?
O4 Ti1 O2 Ti3 169.6(3) . . . . ?
O4 Ti1 O5 C16 2.8(7) . . . . ?
O4 Ti1 O6 C22 -116.1(5) . . . . ?
O5 Ti1 O2 Ti3 -89.7(2) . . . 7_656 ?
O5 Ti1 O2 Ti3 46.5(5) . . . . ?
O5 Ti1 O6 C22 -27.5(5) . . . . ?
O5 C16 C30 C13 2.7(11) . . . . ?
O5 C16 C30 C38 -178.1(7) . . . . ?
O6 Ti1 O2 Ti3 172.06(19) . . . 7_656 ?
O6 Ti1 O2 Ti3 -51.8(5) . . . . ?
O6 Ti1 O5 C16 -91.5(7) . . . . ?
O7 Ti3 O3 C12 -20.8(7) . . . . ?
O8 Ti1 O2 Ti3 131.6(4) 7_656 . . . ?
O8 Ti1 O2 Ti3 -4.53(19) 7_656 . . 7_656 ?
O8 Ti1 O5 C16 86.6(7) 7_656 . . . ?
O8 Ti3 O3 C12 76.9(6) . . . . ?
O8 Ti3 O7 C9 58(2) . . . . ?
C3 C18 C23 C36 178.4(8) . . . . ?
C3 C40 C45 O8 0.2(11) . . . . ?
C3 C40 C45 C17 -177.5(7) . . . . ?
C5 C28 C38 C30 -178.3(10) . . . . ?
C6 C8 C26 C12 -101.0(8) . . . . ?
C6 C8 C26 C34 82.2(9) . . . . ?
C6 C32 C42 C25 0.2(13) . . . . ?
C6 C32 C42 C29 178.6(9) . . . . ?
C7 C15 C40 C3 -177.8(9) . . . . ?
C7 C15 C40 C45 -0.3(14) . . . . ?
C8 C6 C22 O6 -4.1(10) . . . . ?
C8 C6 C22 C14 173.1(7) . . . . ?
C8 C6 C32 C42 -174.0(8) . . . . ?
C8 C26 C34 C36 176.5(8) . . . . ?
C10 C16 C30 C13 -173.8(7) . . . . ?
C10 C16 C30 C38 5.4(12) . . . . ?
C10 C20 C28 C5 178.3(9) . . . . ?
C10 C20 C28 C38 2.3(14) . . . . ?
C11 C5 C28 C20 -49.8(18) . . . . ?
C11 C5 C28 C38 126.0(16) . . . . ?
C11A C5 C28 C20 -110.5(15) . . . . ?
C11A C5 C28 C38 65.3(17) . . . . ?
C12 C18 C23 C36 0.3(13) . . . . ?
C12 C26 C34 C36 -0.6(12) . . . . ?
C13 C17 C31 C7 179.6(10) 7_656 . . . ?
C13 C17 C45 O8 -2.7(12) 7_656 . . . ?
C13 C17 C45 C40 175.0(8) 7_656 . . . ?
C13 C30 C38 C28 177.8(9) . . . . ?
C14 C25 C42 C29 177.5(9) . . . . ?
C14 C25 C42 C32 -4.0(14) . . . . ?
C15 C7 C31 C17 5.4(17) . . . . ?
C15 C7 C46 C47 -18(3) . . . . ?
C15 C7 C46 C48 109.3(18) . . . . ?
C15 C7 C46 C50 -135.4(18) . . . . ?
C15 C7 C46A C47A 177.8(17) . . . . ?
C15 C7 C46A C48A -46(3) . . . . ?
C15 C7 C46A C49 67(2) . . . . ?
C15 C40 C45 O8 -177.3(7) . . . . ?
C15 C40 C45 C17 5.0(12) . . . . ?
C16 C10 C20 C28 1.3(13) . . . . ?
C16 C10 C44 C14 54.8(10) . . . . ?
C16 C30 C38 C28 -1.4(14) . . . . ?
C17 C13 C30 C16 89.4(9) 7_656 . . . ?
C17 C13 C30 C38 -89.8(11) 7_656 . . . ?
C18 C3 C40 C15 78.3(9) . . . . ?
C18 C3 C40 C45 -99.2(8) . . . . ?
C18 C12 C26 C8 -174.7(7) . . . . ?
C18 C12 C26 C34 2.3(11) . . . . ?
C18 C23 C36 C27 -175.5(10) . . . . ?
C18 C23 C36 C34 1.3(14) . . . . ?
C19 C27 C36 C23 123.1(13) . . . . ?
C19 C27 C36 C34 -53.5(17) . . . . ?
C19A C27 C36 C23 171(3) . . . . ?
C19A C27 C36 C34 -5(3) . . . . ?
C20 C10 C16 O5 178.2(7) . . . . ?
C20 C10 C16 C30 -5.4(11) . . . . ?
C20 C10 C44 C14 -133.9(8) . . . . ?
C20 C28 C38 C30 -2.3(15) . . . . ?
C21 C5 C28 C20 76(2) . . . . ?
C21 C5 C28 C38 -108(2) . . . . ?
C21A C5 C28 C20 2(2) . . . . ?
C21A C5 C28 C38 178.1(16) . . . . ?
C22 C6 C8 C26 142.7(6) . . . . ?
C22 C6 C32 C42 4.2(11) . . . . ?
C22 C14 C25 C42 3.0(13) . . . . ?
C22 C14 C44 C10 -96.9(9) . . . . ?
C24 C27 C36 C23 -126.1(13) . . . . ?
C24 C27 C36 C34 57.3(15) . . . . ?
C24A C27 C36 C23 -61(3) . . . . ?
C24A C27 C36 C34 123(2) . . . . ?
C25 C14 C22 O6 178.8(7) . . . . ?
C25 C14 C22 C6 1.7(11) . . . . ?
C25 C14 C44 C10 94.2(9) . . . . ?
C26 C12 C18 C3 179.7(7) . . . . ?
C26 C12 C18 C23 -2.2(11) . . . . ?
C26 C34 C36 C23 -1.1(14) . . . . ?
C26 C34 C36 C27 175.6(10) . . . . ?
C31 C7 C15 C40 -4.8(16) . . . . ?
C31 C7 C46 C47 179.5(17) . . . . ?
C31 C7 C46 C48 -54(3) . . . . ?
C31 C7 C46 C50 62(3) . . . . ?
C31 C7 C46A C47A -20(3) . . . . ?
C31 C7 C46A C48A 117(2) . . . . ?
C31 C7 C46A C49 -130.6(17) . . . . ?
C31 C17 C45 O8 177.9(8) . . . . ?
C31 C17 C45 C40 -4.4(12) . . . . ?
C32 C6 C8 C26 -39.1(10) . . . . ?
C32 C6 C22 O6 177.7(6) . . . . ?
C32 C6 C22 C14 -5.2(11) . . . . ?
C33 C29 C42 C25 63.5(13) . . . . ?
C33 C29 C42 C32 -114.8(10) . . . . ?
C35 C29 C42 C25 179.2(10) . . . . ?
C35 C29 C42 C32 0.9(16) . . . . ?
C37 C29 C42 C25 -57.0(12) . . . . ?
C37 C29 C42 C32 124.7(10) . . . . ?
C39 C27 C36 C23 -26.5(19) . . . . ?
C39 C27 C36 C34 157.0(15) . . . . ?
C39A C27 C36 C23 50(3) . . . . ?
C39A C27 C36 C34 -126(3) . . . . ?
C40 C3 C18 C12 85.9(8) . . . . ?
C40 C3 C18 C23 -92.2(9) . . . . ?
C43 C5 C28 C20 179.1(16) . . . . ?
C43 C5 C28 C38 -5(2) . . . . ?
C43A C5 C28 C20 142.3(16) . . . . ?
C43A C5 C28 C38 -41.9(18) . . . . ?
C44 C10 C16 O5 -9.9(11) . . . . ?
C44 C10 C16 C30 166.5(7) . . . . ?
C44 C10 C20 C28 -170.5(8) . . . . ?
C44 C14 C22 O6 9.6(11) . . . . ?
C44 C14 C22 C6 -167.5(7) . . . . ?
C44 C14 C25 C42 172.6(8) . . . . ?
C45 C17 C31 C7 -0.9(15) . . . . ?
C46 C7 C15 C40 -170.0(14) . . . . ?
C46 C7 C31 C17 167.8(17) . . . . ?
C46A C7 C15 C40 156.8(18) . . . . ?
C46A C7 C31 C17 -159.3(15) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 731 202 ' '
2 -0.010 0.269 0.501 11751 1185 ' '
3 0.212 0.212 0.000 80 15 ' '
4 0.212 0.788 1.000 80 16 ' '
5 0.288 0.288 0.500 80 17 ' '
6 0.288 0.712 0.500 80 16 ' '
7 0.500 0.500 0.508 731 202 ' '
8 0.712 0.288 0.500 80 16 ' '
9 0.712 0.712 0.500 80 15 ' '
10 0.788 0.212 0.000 80 16 ' '
11 0.788 0.788 1.000 80 17 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.592(14)
2 0.408(14)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-HBra
_database_code_depnum_ccdc_archive 'CCDC 2240657'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti16L4-1-HBa        
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT911_Ti16L4-1-HBa        
; 
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.556 2315 Report
RESPONSE: The two diffraction points are weak.
;
_vrf_PLAT341_Ti16L4-1-HBa        
; 
PROBLEM:Low Bond Precision on C-C Bonds ............... 0.02364 Ang.
RESPONSE: There are many disordered tert-butyl groups,.
;
_vrf_PLAT084_Ti16L4-1-HBa        
; 
PROBLEM:High wR2 Value (i.e. > 0.25) ................... 0.38 Report.
RESPONSE: There are many disordered tert-butyl groups, and the crystal diffraction point is poor.
;
# end Validation Reply Form
_audit_creation_date             2023-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C378 H448 Br4 O74 Ti16)'
_chemical_formula_sum            'C756 H896 Br8 O148 Ti32'
_chemical_formula_weight         14522.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.278(7)
_cell_length_b                   32.838(6)
_cell_length_c                   37.800(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.147(5)
_cell_angle_gamma                90
_cell_volume                     44135(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5312
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.974
_cell_measurement_theta_min      2.348
_shelx_estimated_absorpt_T_max   0.560
_shelx_estimated_absorpt_T_min   0.408
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.485
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15200
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_Laue_measured_fraction_full 0.753
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42512
_diffrn_reflns_point_group_measured_fraction_full 0.753
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         48.177
_diffrn_reflns_theta_min         1.593
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.753
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_target            Mo
_diffrn_source_voltage           69.86
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25585
_reflns_number_total             42512
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40C (?, 2016)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'SAINT V8.40C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2318
_refine_ls_number_reflns         42512
_refine_ls_number_restraints     1936
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.1388
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²+150.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3612
_refine_ls_wR_factor_ref         0.3814
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.636(2)
 0.364(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C041-C01R = C041-C46 = C041-C10 = C041-C11
 1.54 with sigma of 0.01
 C58-C054 = C58-C44 = C58-C8 = C58-C30
 1.54 with sigma of 0.01
 C37-C49
 1.45 with sigma of 0.01
 C9-C49
 2.2 with sigma of 0.01
 C28-C49
 2.2 with sigma of 0.01
 C52-C26
 2.2 with sigma of 0.01
 C24-C6
 2.2 with sigma of 0.01
 C32-C24
 2.2 with sigma of 0.01
 C30-C8
 2.2 with sigma of 0.01
 C19-C54
 2.2 with sigma of 0.01
 C36-C04J
 1.54 with sigma of 0.01
 C61-C35 = C35-C03A = C31-C35 = C22-C35
 1.54 with sigma of 0.01
 C2-C4
 1.54 with sigma of 0.01
 C41-C12 = C41-C14 = C41-C15
 1.54 with sigma of 0.01
 C17-C38
 1.54 with sigma of 0.01
 C1-C5
 1.5 with sigma of 0.01
 C5-C3
 1.5 with sigma of 0.01
 C1-C3
 2.5 with sigma of 0.01
 O2-C5
 1.5 with sigma of 0.01
 C3A-C2A
 1.5 with sigma of 0.01
 O3-C2A
 2.2 with sigma of 0.01
 C1A-C2A
 1.5 with sigma of 0.01
 O1-C1
 2.2 with sigma of 0.01
 O1A-C1A
 2.2 with sigma of 0.01
 O1A-C2A
 1.5 with sigma of 0.01
 C28-C37
 1.5 with sigma of 0.01
 C16-C23
 2.5 with sigma of 0.01
 C61A-C35
 1.5 with sigma of 0.01
 H042-H50A
 2 with sigma of 0.01
 H30B-H44B
 2 with sigma of 0.01
 H03P-H69A
 2 with sigma of 0.01
 H42C-H45B
 2 with sigma of 0.01
 C44-C8 \\sim C8-C30 \\sim C44-C30
 with sigma of 0.01
 C41-C15 \\sim C41-C33
 with sigma of 0.02
 C41-C12 \\sim C41-C39
 with sigma of 0.02
 C41-C14 \\sim C41-C43
 with sigma of 0.02
 C7-C19 \\sim C7-C52
 with sigma of 0.02
 C7-C51 \\sim C7-C53
 with sigma of 0.02
 C7-C54 \\sim C7-C26
 with sigma of 0.02
 C48-C62 \\sim C48-C6
 with sigma of 0.02
 C48-C18 \\sim C48-C32
 with sigma of 0.02
 C48-C25 \\sim C48-C24
 with sigma of 0.02
 C18-C62 \\sim C62-C25 \\sim C25-C18
 with sigma of 0.02
 C14-C12 \\sim C12-C15 \\sim C15-C14
 with sigma of 0.02
 C32-C6 \\sim C6-C24 \\sim C24-C32
 with sigma of 0.02
 C19-C54 \\sim C54-C51 \\sim C51-C19
 with sigma of 0.02
 C56-C57 \\sim C57-C50 \\sim C50-C56
 with sigma of 0.02
 C8-C30 \\sim C30-C44 \\sim C44-C8
 with sigma of 0.02
 C49-C9 \\sim C9-C28 \\sim C28-C49
 with sigma of 0.02
 C39-C43 \\sim C43-C33 \\sim C33-C39
 with sigma of 0.02
 C53-C26 \\sim C26-C52 \\sim C52-C53
 with sigma of 0.02
 C2-O3 \\sim C2-O1
 with sigma of 0.01
 C04-C18 \\sim C04-C62 \\sim C04-C25
 with sigma of 0.01
 C31-C22 \\sim C22-C61 \\sim C31-C61
 with sigma of 0
4. Restrained planarity
 C04, C04H, C02O, C48
 with sigma of 0.01
5. Rigid bond restraints
 C61A, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C3A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
7. Rigid body (RIGU) restrains
 C12, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C43, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C53, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C51, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, C32, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8. Same fragment restrains
{C04, C48, C24, C6, C32} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C04, C48, C25, C18, C62}
9. Others
 Sof(Br2A)=Sof(H05C)=Sof(H05D)=1-FVAR(1)
 Sof(Br2)=Sof(H05A)=Sof(H05B)=FVAR(1)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(2)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(2)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(3)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(3)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(4)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(4)
 Sof(O1A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(5)
 Sof(O2)=Sof(C5)=Sof(H5)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(H3C)=FVAR(5)
 Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(6)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(6)
 Fixed X: C6(0.51654) C31(0.32513) C22(0.34233)
 Fixed Y: C31(0.40906) C22(0.3807)
 Fixed Z: C6(0.69969) C31(0.54083) C22(0.491381)
10.a Riding coordinates:
 C45(H45A,H45B,H45C), C05E(H05Q,H05R,H05S), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C42(H42A,H42B,H42C), C56(H56A,H56B,H56C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C49(H49A,H49B,H49C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C),
 C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C54(H54A,H54B,H54C), C26(H26A,H26B,
 H26C), C24(H24A,H24B,H24C), C6(H6A,H6B,H6C), C32(H32A,H32B,H32C), C31(H31A,
 H31B,H31C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C1(H1A,H1B,H1C), C3(H3A,
 H3B,H3C), C3A(H3AA,H3AB,H3AC), C61A(H61D,H61E,H61F), C31A(H31D,H31E,H31F),
 C22A(H22D,H22E,H22F)
10.b Ternary CH refined with riding coordinates:
 C05Y(H05Z), C5(H5), C2A(H2A)
10.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C026(H02A,H02B), C029(H02C,H02D), C02N(H02G,H02H), C02P(H02I,
 H02J), C02X(H02L,H02N), C02Y(H02P,H02Q), C037(H03A,H03B), C03F(H03D,H03F),
 C03M(H03G,H03H), C03S(H03I,H03J), C03V(H03K,H03M), C040(H04A,H04B), C048(H04C,
 H04D), C04O(H04G,H04I), C04Q(H04J,H04K), C051(H05A,H05B), C051(H05C,H05D)
10.d Aromatic/amide H refined with riding coordinates:
 C019(H019), C01N(H01N), C02E(H02E), C02F(H02F), C02K(H02K), C02M(H02M),
 C02O(H02O), C02U(H02U), C02W(H02W), C030(H030), C036(H036), C03B(H03C),
 C03E(H03E), C03L(H03L), C03N(H03N), C03P(H03P), C03Q(H03Q), C03U(H03U),
 C03Y(H03Y), C03Z(H03Z), C042(H042), C044(H044), C045(H045), C047(H047),
 C049(H049), C04C(H04E), C04E(H04F), C04H(H04H), C04S(H04S), C04U(H04U),
 C04W(H04W), C04Y(H04Y)
10.e Idealised Me refined as rotating group:
 C02Z(H02R,H02S,H02T), C46(H46A,H46B,H46C), C055(H05E,H05F,H05G), C10(H10A,
 H10B,H10C), C059(H05H,H05I,H05J), C60(H60A,H60B,H60C), C05B(H05K,H05L,H05M),
 C05C(H05N,H05O,H05P), C12(H12A,H12B,H12C), C05G(H05T,H05U,H05V), C14(H14A,H14B,
 H14C), C05W(H05W,H05X,H05Y), C28(H28A,H28B,H28C), C59(H59A,H59B,H59C),
 C11(H11A,H11B,H11C), C06C(H06A,H06B,H06C), C06E(H06D,H06E,H06F), C06G(H06G,
 H06H,H06I), C50(H50A,H50B,H50C), C57(H57A,H57B,H57C), C15(H15A,H15B,H15C),
 C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C),
  C21(H21A,H21B,H21C), C51(H51A,H51B,H51C), C43(H43A,H43B,H43C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C69(H69A,H69B,H69C), C53(H53A,H53B,H53C), C52(H52A,
 H52B,H52C), C25(H25A,H25B,H25C), C18(H18A,H18B,H18C), C62(H62A,H62B,H62C),
 C36(H36A,H36B,H36C), C22(H22A,H22B,H22C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.56451(6) 0.45117(7) 0.73744(6) 0.0520(6) Uani 1 1 d . U . . .
Ti13 Ti 0.52889(6) 0.03937(7) 0.69498(6) 0.0534(6) Uani 1 1 d . U . . .
Ti4 Ti 0.59474(6) 0.32293(7) 0.63686(6) 0.0526(6) Uani 1 1 d . U . . .
Ti11 Ti 0.64006(6) 0.16640(7) 0.68947(7) 0.0551(6) Uani 1 1 d . U . . .
Ti2 Ti 0.54403(6) 0.40936(8) 0.65420(7) 0.0612(6) Uani 1 1 d . U . . .
Ti3 Ti 0.61581(6) 0.36970(8) 0.71569(7) 0.0630(6) Uani 1 1 d . U . . .
Ti6 Ti 0.56464(7) 0.11529(10) 0.64950(8) 0.0818(9) Uani 1 1 d . U . . .
Ti7 Ti 0.60874(8) 0.08353(9) 0.73255(7) 0.0840(9) Uani 1 1 d . U . . .
Br2 Br 0.63753(12) 0.50076(15) 0.62958(14) 0.158(2) Uani 0.665(6) 1 d . . P A 1
Br2A Br 0.6823(2) 0.5004(2) 0.7416(2) 0.141(4) Uani 0.335(6) 1 d . . P A 2
O00B O 0.5790(2) 0.4069(3) 0.7138(2) 0.0535(18) Uani 1 1 d . U . . .
O00C O 0.5124(2) -0.0012(2) 0.7279(2) 0.0517(19) Uani 1 1 d . U . . .
O00D O 0.5124(2) 0.0791(2) 0.7283(2) 0.0534(19) Uani 1 1 d . U . . .
O00E O 0.4735(2) 0.4105(2) 0.7552(2) 0.0497(18) Uani 1 1 d . U . . .
O00F O 0.5568(2) 0.0820(3) 0.6865(2) 0.062(2) Uani 1 1 d . U . . .
O00G O 0.5296(2) 0.4558(3) 0.6771(2) 0.060(2) Uani 1 1 d . U . . .
O00H O 0.6041(2) 0.2119(3) 0.6909(2) 0.058(2) Uani 1 1 d . U . . .
O00I O 0.5847(2) 0.2761(2) 0.6688(2) 0.0504(19) Uani 1 1 d . U . . .
O00J O 0.5828(2) 0.0344(3) 0.7408(2) 0.064(2) Uani 1 1 d . U . . .
O00K O 0.5982(2) 0.1477(3) 0.6335(3) 0.065(2) Uani 1 1 d . U . . .
O00L O 0.4814(2) 0.0466(3) 0.6563(2) 0.060(2) Uani 1 1 d . U . . .
O00M O 0.6498(2) 0.2132(2) 0.6568(2) 0.0485(18) Uani 1 1 d . U . . .
O00N O 0.5761(2) 0.3619(2) 0.6619(2) 0.0519(18) Uani 1 1 d . U . . .
O00O O 0.5266(2) 0.4913(2) 0.7461(2) 0.057(2) Uani 1 1 d . U . . .
O00P O 0.5927(3) 0.4448(3) 0.6572(3) 0.078(3) Uani 1 1 d . U . . .
O00Q O 0.6419(2) 0.3396(3) 0.6886(2) 0.0555(19) Uani 1 1 d . U . . .
O00R O 0.6107(2) 0.3540(3) 0.6081(2) 0.0556(19) Uani 1 1 d . U . . .
O00S O 0.6310(2) 0.2761(3) 0.6349(2) 0.0516(19) Uani 1 1 d . U . . .
O00T O 0.5952(2) 0.4445(3) 0.7896(2) 0.0549(19) Uani 1 1 d . U . . .
O00U O 0.5388(2) -0.0038(3) 0.6725(3) 0.066(2) Uani 1 1 d . U . . .
O00W O 0.6104(2) 0.1282(3) 0.7002(2) 0.0545(19) Uani 1 1 d . U . . .
O00X O 0.5897(2) 0.4947(3) 0.7325(2) 0.060(2) Uani 1 1 d . U . . .
O00Y O 0.6725(2) 0.1845(3) 0.7379(2) 0.0572(19) Uani 1 1 d . U . . .
O00Z O 0.6745(2) 0.1360(3) 0.6821(2) 0.063(2) Uani 1 1 d . U . . .
O3 O 0.5747(4) 0.0723(4) 0.6270(4) 0.114(3) Uani 1 1 d D U . B 1
Br5 Br 0.64988(15) -0.01361(17) 0.64358(15) 0.244(2) Uani 1 1 d . U . B 1
C2 C 0.6050(5) 0.0508(7) 0.6527(5) 0.124(4) Uani 1 1 d D U . B 1
C4 C 0.6074(8) 0.0091(7) 0.6332(8) 0.163(6) Uani 1 1 d D U . B 1
H4A H 0.5948 0.0131 0.6046 0.196 Uiso 1 1 calc R U . B 1
H4B H 0.5920 -0.0108 0.6398 0.196 Uiso 1 1 calc R U . B 1
O1 O 0.6245(4) 0.0476(4) 0.6928(5) 0.131(4) Uani 1 1 d D U . B 1
O010 O 0.5526(2) 0.3043(3) 0.5951(2) 0.059(2) Uani 1 1 d . U . . .
O011 O 0.5004(2) 0.3802(3) 0.6451(3) 0.070(2) Uani 1 1 d . U . . .
O012 O 0.6418(2) 0.4186(3) 0.7090(3) 0.070(2) Uani 1 1 d . U . . .
O013 O 0.5864(3) 0.3224(3) 0.7285(3) 0.079(3) Uani 1 1 d . . . . .
O014 O 0.5268(3) 0.4268(3) 0.6056(3) 0.078(2) Uani 1 1 d . U . . .
C015 C 0.5000 0.0154(6) 0.7500 0.055(4) Uani 1 2 d S TU P . .
C017 C 0.5044(3) 0.4880(5) 0.6583(4) 0.066(3) Uani 1 1 d . U . . .
O018 O 0.6484(3) 0.3592(3) 0.7640(3) 0.072(2) Uani 1 1 d . U . . .
C019 C 0.7136(3) 0.2822(4) 0.8276(4) 0.061(3) Uani 1 1 d . U . . .
H019 H 0.7280 0.2595 0.8263 0.074 Uiso 1 1 calc R U . . .
O01A O 0.6809(3) 0.2836(4) 0.7530(3) 0.095(3) Uani 1 1 d . U . . .
C01B C 0.6097(4) -0.0333(5) 0.7595(4) 0.068(3) Uani 1 1 d . U . . .
C01E C 0.6989(4) 0.1405(4) 0.6643(4) 0.064(3) Uani 1 1 d . U . . .
C01F C 0.4622(3) 0.0332(4) 0.6200(4) 0.058(3) Uani 1 1 d . U . . .
C01G C 0.5000 0.0627(5) 0.7500 0.048(3) Uani 1 2 d S TU P . .
C01H C 0.6884(4) 0.3039(4) 0.7922(4) 0.064(3) Uani 1 1 d . U . . .
C01I C 0.5000 0.4277(5) 0.7500 0.055(4) Uani 1 2 d S TU P . .
C01J C 0.5972(3) 0.0039(4) 0.7689(4) 0.062(3) Uani 1 1 d . U . . .
C01L C 0.5760(4) 0.5581(5) 0.7002(4) 0.069(3) Uani 1 1 d . U . . .
C01M C 0.6808(3) 0.3337(4) 0.7011(4) 0.060(3) Uani 1 1 d . U . . .
C01N C 0.6941(4) 0.3280(5) 0.8659(4) 0.076(3) Uani 1 1 d . U . . .
H01N H 0.6956 0.3360 0.8907 0.091 Uiso 1 1 calc R U . . .
C01O C 0.6026(3) 0.0112(4) 0.8062(4) 0.058(3) Uani 1 1 d . U . . .
C01P C 0.6695(4) 0.3376(4) 0.7960(4) 0.066(3) Uani 1 1 d . U . . .
C01Q C 0.6996(3) 0.3078(4) 0.7307(4) 0.064(3) Uani 1 1 d . U . . .
C01R C 0.7156(4) 0.2962(5) 0.8633(4) 0.078(3) Uani 1 1 d D U . . .
C01S C 0.5955(4) 0.1539(4) 0.5950(4) 0.062(3) Uani 1 1 d . U . . .
C01T C 0.6047(3) 0.2446(4) 0.6734(3) 0.051(2) Uani 1 1 d . U . . .
O01U O 0.6169(3) 0.1070(3) 0.7759(3) 0.087(3) Uani 1 1 d . U . . .
C01V C 0.5894(3) 0.5359(4) 0.7333(4) 0.059(3) Uani 1 1 d . U . . .
C01W C 0.7074(3) 0.1588(5) 0.7996(4) 0.069(3) Uani 1 1 d . U . . .
C01X C 0.6271(4) 0.4434(5) 0.6826(5) 0.076(3) Uani 1 1 d . U . . .
C01Y C 0.6257(3) 0.0828(4) 0.8381(4) 0.062(3) Uani 1 1 d . U . . .
C01Z C 0.6656(4) 0.1343(5) 0.8345(4) 0.064(3) Uani 1 1 d . U . . .
C020 C 0.4553(4) -0.0080(5) 0.6084(4) 0.072(3) Uani 1 1 d . U . . .
C021 C 0.6979(4) 0.3535(4) 0.6800(4) 0.063(3) Uani 1 1 d . U . . .
C022 C 0.4642(4) 0.4791(5) 0.6447(4) 0.070(3) Uani 1 1 d . U . . .
C023 C 0.5000 0.4753(5) 0.7500 0.050(3) Uani 1 2 d S TU P . .
C024 C 0.4460(3) 0.0660(4) 0.5893(4) 0.065(3) Uani 1 1 d . U . . .
C025 C 0.6311(3) 0.2447(4) 0.6526(3) 0.051(2) Uani 1 1 d . U . . .
C026 C 0.6072(4) -0.0443(5) 0.7184(5) 0.083(4) Uani 1 1 d . U . . .
H02A H 0.6288 -0.0619 0.7214 0.099 Uiso 1 1 calc R U . . .
H02B H 0.6087 -0.0191 0.7047 0.099 Uiso 1 1 calc R U . . .
C027 C 0.4644(4) 0.3810(5) 0.6166(4) 0.074(3) Uani 1 1 d . U . . .
C028 C 0.6694(4) 0.3493(4) 0.8314(4) 0.065(3) Uani 1 1 d . U . . .
C029 C 0.5571(4) 0.5340(4) 0.6603(4) 0.068(3) Uani 1 1 d . U . . .
H02C H 0.5583 0.5505 0.6389 0.082 Uiso 1 1 calc R U . . .
H02D H 0.5708 0.5082 0.6622 0.082 Uiso 1 1 calc R U . . .
C02A C 0.5371(4) -0.0454(4) 0.6750(4) 0.071(3) Uani 1 1 d . U . . .
C02B C 0.7081(3) 0.1699(5) 0.7664(4) 0.066(3) Uani 1 1 d . U . . .
C02C C 0.6308(3) 0.4570(4) 0.8157(4) 0.065(3) Uani 1 1 d . U . . .
C02D C 0.5682(4) 0.1807(4) 0.5730(4) 0.066(3) Uani 1 1 d . U . . .
C02E C 0.4249(4) 0.0537(5) 0.5504(4) 0.074(3) Uani 1 1 d . U . . .
H02E H 0.4147 0.0736 0.5304 0.089 Uiso 1 1 calc R U . . .
C02F C 0.6188(4) -0.0184(5) 0.8350(5) 0.078(3) Uani 1 1 d . U . . .
H02F H 0.6222 -0.0135 0.8611 0.094 Uiso 1 1 calc R U . . .
C02G C 0.5148(4) 0.5246(5) 0.6510(4) 0.070(3) Uani 1 1 d . U . . .
C02H C 0.7313(4) 0.1620(5) 0.6830(4) 0.072(3) Uani 1 1 d . U . . .
C02I C 0.6196(4) 0.1339(5) 0.5846(4) 0.075(3) Uani 1 1 d . U . . .
C02J C 0.5327(4) 0.3214(5) 0.5594(4) 0.067(3) Uani 1 1 d . U . . .
C02K C 0.6441(3) 0.0821(5) 0.8800(4) 0.070(3) Uani 1 1 d . U . . .
H02K H 0.6364 0.0632 0.8943 0.084 Uiso 1 1 calc R U . . .
C02M C 0.7367(4) 0.3462(5) 0.6934(4) 0.073(3) Uani 1 1 d . U . . .
H02M H 0.7494 0.3602 0.6806 0.087 Uiso 1 1 calc R U . . .
C02N C 0.6119(4) 0.5333(4) 0.8073(4) 0.072(3) Uani 1 1 d . U . . .
H02G H 0.5874 0.5230 0.8051 0.086 Uiso 1 1 calc R U . . .
H02H H 0.6201 0.5543 0.8280 0.086 Uiso 1 1 calc R U . . .
C02O C 0.5677(5) -0.1095(5) 0.6933(5) 0.092(4) Uani 1 1 d . U . . .
H02O H 0.5903 -0.1246 0.7062 0.110 Uiso 1 1 calc R U . . .
C02P C 0.6815(4) 0.3850(4) 0.6491(4) 0.065(3) Uani 1 1 d . U . . .
H02I H 0.7004 0.4066 0.6532 0.079 Uiso 1 1 calc R U . . .
H02J H 0.6595 0.3976 0.6510 0.079 Uiso 1 1 calc R U . . .
C02Q C 0.6374(4) 0.1067(5) 0.8190(4) 0.067(3) Uani 1 1 d . U . . .
O02R O 0.5229(3) 0.1341(4) 0.6188(4) 0.105(3) Uani 1 1 d . U . . .
C02S C 0.6894(4) 0.1253(5) 0.6301(4) 0.072(3) Uani 1 1 d . U . . .
C02T C 0.6037(4) 0.5556(5) 0.7693(4) 0.069(3) Uani 1 1 d . U . . .
C02U C 0.4337(4) -0.0184(5) 0.5688(4) 0.082(4) Uani 1 1 d . U . . .
H02U H 0.4296 -0.0462 0.5612 0.099 Uiso 1 1 calc R U . . .
C02V C 0.5690(5) -0.0673(5) 0.6934(5) 0.082(3) Uani 1 1 d . U . . .
C02W C 0.6052(4) 0.5965(5) 0.7687(5) 0.075(3) Uani 1 1 d . U . . .
H02W H 0.6157 0.6098 0.7933 0.091 Uiso 1 1 calc R U . . .
C02X C 0.4790(4) 0.3231(5) 0.5811(4) 0.068(3) Uani 1 1 d . U . . .
H02L H 0.4661 0.2964 0.5742 0.082 Uiso 1 1 calc R U . . .
H02N H 0.5008 0.3200 0.6068 0.082 Uiso 1 1 calc R U . . .
C02Y C 0.6759(4) 0.1657(5) 0.8108(4) 0.070(3) Uani 1 1 d . U . . .
H02P H 0.6531 0.1704 0.7863 0.085 Uiso 1 1 calc R U . . .
H02Q H 0.6813 0.1916 0.8257 0.085 Uiso 1 1 calc R U . . .
C02Z C 0.8161(4) 0.2815(5) 0.7715(6) 0.102(5) Uani 1 1 d . U . . .
H02R H 0.8191 0.2964 0.7951 0.152 Uiso 1 1 calc R U . . .
H02S H 0.8406 0.2711 0.7746 0.152 Uiso 1 1 calc R U . . .
H02T H 0.7987 0.2587 0.7673 0.152 Uiso 1 1 calc R U . . .
C030 C 0.5784(4) 0.5995(5) 0.7014(5) 0.082(4) Uani 1 1 d . U . . .
H030 H 0.5697 0.6144 0.6776 0.098 Uiso 1 1 calc R U . . .
C031 C 0.4946(4) 0.1523(5) 0.5886(5) 0.089(4) Uani 1 1 d . U . . .
C032 C 0.6325(4) 0.3509(4) 0.5883(4) 0.069(3) Uani 1 1 d . U . . .
C034 C 0.6551(4) 0.4253(4) 0.8356(4) 0.062(3) Uani 1 1 d . U . . .
C035 C 0.4936(4) 0.3328(5) 0.5516(4) 0.069(3) Uani 1 1 d . U . . .
C036 C 0.4302(4) 0.1573(5) 0.5458(5) 0.091(4) Uani 1 1 d . U . . .
H036 H 0.4047 0.1490 0.5372 0.109 Uiso 1 1 calc R U . . .
C037 C 0.7392(4) 0.1894(5) 0.7209(4) 0.071(3) Uani 1 1 d . U . . .
H03A H 0.7644 0.2020 0.7294 0.085 Uiso 1 1 calc R U . . .
H03B H 0.7206 0.2118 0.7130 0.085 Uiso 1 1 calc R U . . .
C038 C 0.5935(5) 0.6204(5) 0.7371(5) 0.085(3) Uani 1 1 d . U . . .
C039 C 0.5035(4) 0.1869(5) 0.5685(4) 0.074(3) Uani 1 1 d . U . . .
C03A C 0.3896(3) 0.3809(6) 0.5616(4) 0.088(4) Uani 1 1 d D U . . .
C03B C 0.7387(3) 0.3003(5) 0.7441(5) 0.074(3) Uani 1 1 d . U . . .
H03C H 0.7517 0.2829 0.7658 0.089 Uiso 1 1 calc R U . . .
C03D C 0.4578(4) 0.1397(5) 0.5788(5) 0.078(3) Uani 1 1 d . U . . .
C03E C 0.4027(4) 0.4063(5) 0.5923(4) 0.076(3) Uani 1 1 d . U . . .
H03E H 0.3850 0.4242 0.5951 0.091 Uiso 1 1 calc R U . . .
C03F C 0.5926(3) 0.0516(4) 0.8190(4) 0.063(3) Uani 1 1 d . U . . .
H03D H 0.5819 0.0459 0.8380 0.076 Uiso 1 1 calc R U . . .
H03F H 0.5727 0.0647 0.7960 0.076 Uiso 1 1 calc R U . . .
C03G C 0.6689(4) 0.3661(5) 0.6069(4) 0.074(3) Uani 1 1 d . U . . .
C03H C 0.4393(4) 0.4089(5) 0.6201(4) 0.074(3) Uani 1 1 d . U . . .
C03I C 0.6732(4) 0.1091(6) 0.8996(4) 0.081(3) Uani 1 1 d . U . . .
C03J C 0.4527(4) 0.3525(5) 0.5857(4) 0.066(3) Uani 1 1 d . U . . .
C03K C 0.6401(4) 0.4976(5) 0.8232(4) 0.074(3) Uani 1 1 d . U . . .
C03L C 0.7728(4) 0.1517(6) 0.7857(4) 0.089(4) Uani 1 1 d . U . . .
H03L H 0.7943 0.1501 0.7803 0.107 Uiso 1 1 calc R U . . .
C03M C 0.4504(4) 0.1088(4) 0.6025(4) 0.069(3) Uani 1 1 d . U . . .
H03G H 0.4271 0.1168 0.6048 0.083 Uiso 1 1 calc R U . . .
H03H H 0.4712 0.1098 0.6290 0.083 Uiso 1 1 calc R U . . .
C03N C 0.4863(4) 0.5545(6) 0.6291(4) 0.086(4) Uani 1 1 d . U . . .
H03N H 0.4941 0.5800 0.6230 0.104 Uiso 1 1 calc R U . . .
C03O C 0.5458(4) 0.3252(5) 0.5309(4) 0.078(3) Uani 1 1 d . U . . .
C03P C 0.7136(5) 0.1289(5) 0.6110(5) 0.082(4) Uani 1 1 d . U . . .
H03P H 0.7065 0.1164 0.5862 0.099 Uiso 1 1 calc DR U . . .
C03Q C 0.6421(4) 0.3301(5) 0.5341(5) 0.082(3) Uani 1 1 d . U . . .
H03Q H 0.6329 0.3195 0.5083 0.098 Uiso 1 1 calc R U . . .
C03R C 0.5012(5) -0.0650(5) 0.6549(5) 0.083(4) Uani 1 1 d . U . . .
C03S C 0.4650(4) -0.0417(5) 0.6386(5) 0.083(4) Uani 1 1 d . U . . .
H03I H 0.4624 -0.0298 0.6613 0.099 Uiso 1 1 calc R U . . .
H03J H 0.4448 -0.0623 0.6274 0.099 Uiso 1 1 calc R U . . .
C03T C 0.7378(4) 0.1673(5) 0.7570(4) 0.075(3) Uani 1 1 d . U . . .
C03U C 0.4728(4) 0.3530(5) 0.5171(4) 0.080(3) Uani 1 1 d . U . . .
H03U H 0.4483 0.3623 0.5122 0.096 Uiso 1 1 calc R U . . .
C03V C 0.6503(4) 0.1039(5) 0.6086(4) 0.075(3) Uani 1 1 d . U . . .
H03K H 0.6522 0.0825 0.5912 0.090 Uiso 1 1 calc R U . . .
H03M H 0.6434 0.0907 0.6282 0.090 Uiso 1 1 calc R U . . .
C03X C 0.7456(5) 0.1490(6) 0.6266(5) 0.090(4) Uani 1 1 d . U . . .
C03Y C 0.6833(4) 0.1356(5) 0.8756(4) 0.077(3) Uani 1 1 d . U . . .
H03Y H 0.7028 0.1549 0.8879 0.092 Uiso 1 1 calc R U . . .
C03Z C 0.7555(4) 0.1675(5) 0.6653(4) 0.081(3) Uani 1 1 d . U . . .
H03Z H 0.7779 0.1829 0.6778 0.097 Uiso 1 1 calc R U . . .
C040 C 0.5422(4) 0.2045(5) 0.5858(4) 0.077(3) Uani 1 1 d . U . . .
H04A H 0.5524 0.2040 0.6147 0.092 Uiso 1 1 calc R U . . .
H04B H 0.5412 0.2332 0.5774 0.092 Uiso 1 1 calc R U . . .
C041 C 0.7440(4) 0.2775(4) 0.9020(4) 0.096(4) Uani 1 1 d D U . . .
C042 C 0.4730(4) 0.2018(5) 0.5375(4) 0.086(4) Uani 1 1 d . U . . .
H042 H 0.4775 0.2248 0.5248 0.103 Uiso 1 1 calc DR U . . .
O043 O 0.5445(4) 0.1664(4) 0.6788(6) 0.152(7) Uani 1 1 d . . . . .
C044 C 0.4371(4) 0.5073(5) 0.6249(4) 0.084(4) Uani 1 1 d . U . . .
H044 H 0.4113 0.5009 0.6167 0.100 Uiso 1 1 calc R U . . .
C045 C 0.6901(4) 0.3651(5) 0.5874(4) 0.074(3) Uani 1 1 d . U . . .
H045 H 0.7132 0.3795 0.5980 0.089 Uiso 1 1 calc R U . . .
C46 C 0.7692(5) 0.3097(6) 0.9306(5) 0.133(7) Uani 1 1 d D U . . .
H46A H 0.7606 0.3146 0.9511 0.199 Uiso 1 1 calc R U . . .
H46B H 0.7679 0.3351 0.9165 0.199 Uiso 1 1 calc R U . . .
H46C H 0.7953 0.2999 0.9425 0.199 Uiso 1 1 calc R U . . .
C047 C 0.5664(5) 0.1882(5) 0.5334(4) 0.082(4) Uani 1 1 d . U . . .
H047 H 0.5486 0.2075 0.5172 0.098 Uiso 1 1 calc R U . . .
C048 C 0.6430(4) 0.3815(4) 0.8322(4) 0.064(3) Uani 1 1 d . U . . .
H04C H 0.6367 0.3755 0.8544 0.077 Uiso 1 1 calc R U . . .
H04D H 0.6194 0.3788 0.8080 0.077 Uiso 1 1 calc R U . . .
C049 C 0.6253(4) -0.0624(5) 0.7898(5) 0.084(4) Uani 1 1 d . U . . .
H049 H 0.6326 -0.0883 0.7842 0.100 Uiso 1 1 calc R U . . .
C04B C 0.6195(4) 0.3310(5) 0.5516(4) 0.076(3) Uani 1 1 d . U . . .
C04C C 0.4159(4) 0.3528(5) 0.5595(4) 0.075(3) Uani 1 1 d . U . . .
H04E H 0.4076 0.3334 0.5389 0.090 Uiso 1 1 calc R U . . .
C04D C 0.6807(5) 0.3445(6) 0.5528(5) 0.086(3) Uani 1 1 d . U . . .
C04E C 0.6916(4) 0.4347(5) 0.8617(5) 0.084(4) Uani 1 1 d . U . . .
H04F H 0.7089 0.4132 0.8733 0.101 Uiso 1 1 calc R U . . .
C04F C 0.7579(4) 0.3199(5) 0.7240(5) 0.080(3) Uani 1 1 d . U . . .
C04G C 0.4402(5) 0.1893(6) 0.5237(5) 0.106(4) Uani 1 1 d . U . . .
C04H C 0.5014(5) -0.1073(5) 0.6555(5) 0.099(4) Uani 1 1 d . U . . .
H04H H 0.4783 -0.1214 0.6424 0.119 Uiso 1 1 calc R U . . .
C04I C 0.4628(5) 0.3856(7) 0.4505(5) 0.110(5) Uani 1 1 d . U . . .
C04J C 0.8000(4) 0.3108(5) 0.7355(6) 0.093(4) Uani 1 1 d D U . . .
C04L C 0.7746(4) 0.1390(7) 0.8213(5) 0.101(4) Uani 1 1 d . U . . .
C04N C 0.4866(4) 0.3603(6) 0.4895(5) 0.100(4) Uani 1 1 d . U . . .
C04O C 0.4513(4) 0.4364(5) 0.6521(4) 0.076(3) Uani 1 1 d . U . . .
H04G H 0.4723 0.4237 0.6744 0.091 Uiso 1 1 calc R U . . .
H04I H 0.4303 0.4402 0.6598 0.091 Uiso 1 1 calc R U . . .
C04P C 0.4482(5) 0.5470(6) 0.6167(5) 0.100(4) Uani 1 1 d . U . . .
C04Q C 0.5831(4) 0.3065(5) 0.5358(4) 0.071(3) Uani 1 1 d . U . . .
H04J H 0.5794 0.2961 0.5098 0.085 Uiso 1 1 calc R U . . .
H04K H 0.5875 0.2825 0.5530 0.085 Uiso 1 1 calc R U . . .
C04R C 0.4187(4) 0.0119(5) 0.5409(4) 0.083(4) Uani 1 1 d . U . . .
C04S C 0.7429(4) 0.1392(6) 0.8279(4) 0.091(4) Uani 1 1 d . U . . .
H04S H 0.7434 0.1267 0.8507 0.109 Uiso 1 1 calc R U . . .
C45 C 0.6685(5) 0.1077(8) 0.9634(5) 0.136(7) Uani 1 1 d . U . . .
H45A H 0.6805 0.1223 0.9883 0.204 Uiso 1 1 d R U . . .
H45B H 0.6651 0.0790 0.9684 0.204 Uiso 1 1 d DR U . . .
H45C H 0.6440 0.1200 0.9475 0.204 Uiso 1 1 d R U . . .
C04U C 0.6750(4) 0.5066(5) 0.8474(5) 0.096(4) Uani 1 1 d . U . . .
H04U H 0.6827 0.5343 0.8502 0.115 Uiso 1 1 calc R U . . .
C04W C 0.5222(4) 0.3437(6) 0.4963(5) 0.094(4) Uani 1 1 d . U . . .
H04W H 0.5302 0.3454 0.4760 0.112 Uiso 1 1 calc R U . . .
C04X C 0.5883(6) 0.1693(6) 0.5191(5) 0.097(4) Uani 1 1 d . U . . .
C04Y C 0.6150(5) 0.1413(5) 0.5452(4) 0.086(4) Uani 1 1 d . U . . .
H04Y H 0.6307 0.1268 0.5362 0.103 Uiso 1 1 calc R U . . .
C050 C 0.7036(5) 0.4743(5) 0.8713(6) 0.108(4) Uani 1 1 d . U . . .
C051 C 0.6502(4) 0.4827(5) 0.6849(5) 0.092(4) Uani 1 1 d . U . . .
H05A H 0.6774 0.4770 0.6990 0.111 Uiso 0.665(6) 1 calc R U P A 1
H05B H 0.6436 0.5044 0.6991 0.111 Uiso 0.665(6) 1 calc R U P A 1
H05C H 0.6327 0.5050 0.6709 0.111 Uiso 0.335(6) 1 calc R U P A 2
H05D H 0.6668 0.4777 0.6717 0.111 Uiso 0.335(6) 1 calc R U P A 2
C054 C 0.6298(5) -0.0542(5) 0.8256(5) 0.094(4) Uani 1 1 d D U . . .
C055 C 0.4186(6) -0.0299(6) 0.4853(5) 0.126(7) Uani 1 1 d . U . . .
H05E H 0.4407 -0.0149 0.4868 0.189 Uiso 1 1 calc R U . . .
H05F H 0.4038 -0.0389 0.4584 0.189 Uiso 1 1 calc R U . . .
H05G H 0.4268 -0.0537 0.5026 0.189 Uiso 1 1 calc R U . . .
C41 C 0.5974(5) 0.6668(5) 0.7393(5) 0.109(4) Uani 1 1 d D U . . .
C10 C 0.7669(6) 0.2433(7) 0.8952(5) 0.136(7) Uani 1 1 d D U . . .
H10A H 0.7767 0.2525 0.8766 0.203 Uiso 1 1 calc R U . . .
H10B H 0.7508 0.2194 0.8845 0.203 Uiso 1 1 calc R U . . .
H10C H 0.7880 0.2361 0.9200 0.203 Uiso 1 1 calc R U . . .
C059 C 0.7393(6) 0.3177(8) 0.5552(6) 0.127(7) Uani 1 1 d . U . . .
H05H H 0.7441 0.3219 0.5826 0.190 Uiso 1 1 calc R U . . .
H05I H 0.7616 0.3257 0.5514 0.190 Uiso 1 1 calc R U . . .
H05J H 0.7338 0.2889 0.5484 0.190 Uiso 1 1 calc R U . . .
C60 C 0.3767(6) 0.0332(6) 0.4710(5) 0.125(7) Uani 1 1 d . U . . .
H60A H 0.3635 0.0509 0.4819 0.188 Uiso 1 1 calc R U . . .
H60B H 0.3587 0.0227 0.4456 0.188 Uiso 1 1 calc R U . . .
H60C H 0.3963 0.0487 0.4675 0.188 Uiso 1 1 calc R U . . .
C05B C 0.5484(6) 0.4400(8) 0.5561(6) 0.127(7) Uani 1 1 d . U . . .
H05K H 0.5718 0.4277 0.5752 0.190 Uiso 1 1 calc R U . . .
H05L H 0.5545 0.4626 0.5429 0.190 Uiso 1 1 calc R U . . .
H05M H 0.5339 0.4194 0.5368 0.190 Uiso 1 1 calc R U . . .
C05C C 0.4850(5) 0.4686(6) 0.5517(5) 0.113(6) Uani 1 1 d . U . . .
H05N H 0.4708 0.4453 0.5363 0.169 Uiso 1 1 calc R U . . .
H05O H 0.4849 0.4905 0.5341 0.169 Uiso 1 1 calc R U . . .
H05P H 0.4733 0.4783 0.5685 0.169 Uiso 1 1 calc R U . . .
C12 C 0.6397(5) 0.6767(8) 0.7547(8) 0.115(8) Uani 0.663(18) 1 d D U P C 1
H12A H 0.6470 0.6764 0.7329 0.173 Uiso 0.663(18) 1 calc R U P C 1
H12B H 0.6544 0.6563 0.7741 0.173 Uiso 0.663(18) 1 calc R U P C 1
H12C H 0.6446 0.7038 0.7668 0.173 Uiso 0.663(18) 1 calc R U P C 1
C05E C 0.3590(5) -0.0259(6) 0.4965(6) 0.108(6) Uani 1 1 d . U . . .
H05Q H 0.3669 -0.0506 0.5124 0.161 Uiso 1 1 d R U . . .
H05R H 0.3443 -0.0087 0.5062 0.161 Uiso 1 1 d R U . . .
H05S H 0.3435 -0.0332 0.4692 0.161 Uiso 1 1 d R U . . .
C05G C 0.4839(6) 0.4249(7) 0.4499(5) 0.125(7) Uani 1 1 d . U . . .
H05T H 0.4889 0.4408 0.4735 0.188 Uiso 1 1 calc R U . . .
H05U H 0.4684 0.4411 0.4268 0.188 Uiso 1 1 calc R U . . .
H05V H 0.5077 0.4180 0.4489 0.188 Uiso 1 1 calc R U . . .
C40 C 0.6934(5) 0.1071(7) 0.9436(5) 0.107(4) Uani 1 1 d . U . . .
C05J C 0.3943(5) -0.0019(6) 0.4984(5) 0.099(4) Uani 1 1 d . U . . .
C13 C 0.7638(6) 0.4526(7) 0.9185(8) 0.165(10) Uani 1 1 d . U . . .
H13A H 0.7490 0.4299 0.9215 0.248 Uiso 1 1 d R U . . .
H13B H 0.7847 0.4587 0.9438 0.248 Uiso 1 1 d R U . . .
H13C H 0.7738 0.4452 0.8997 0.248 Uiso 1 1 d R U . . .
C20 C 0.7268(6) 0.1416(9) 0.9607(6) 0.154(8) Uani 1 1 d . U . . .
H20A H 0.7166 0.1670 0.9657 0.231 Uiso 1 1 d R U . . .
H20B H 0.7371 0.1465 0.9416 0.231 Uiso 1 1 d R U . . .
H20C H 0.7469 0.1317 0.9852 0.231 Uiso 1 1 d R U . . .
C05P C 0.7093(6) 0.3408(7) 0.5317(6) 0.106(4) Uani 1 1 d . U . . .
C7 C 0.4201(5) 0.5777(7) 0.5949(6) 0.121(5) Uani 1 1 d D U . . .
C14 C 0.5792(8) 0.6902(9) 0.7006(6) 0.125(8) Uani 0.663(18) 1 d D U P C 1
H14A H 0.5860 0.7190 0.7052 0.187 Uiso 0.663(18) 1 calc R U P C 1
H14B H 0.5518 0.6873 0.6898 0.187 Uiso 0.663(18) 1 calc R U P C 1
H14C H 0.5882 0.6791 0.6820 0.187 Uiso 0.663(18) 1 calc R U P C 1
C05W C 0.7171(7) 0.3866(8) 0.5249(6) 0.138(7) Uani 1 1 d . U . . .
H05W H 0.6932 0.4005 0.5100 0.208 Uiso 1 1 calc R U . . .
H05X H 0.7326 0.3876 0.5104 0.208 Uiso 1 1 calc R U . . .
H05Y H 0.7304 0.4001 0.5503 0.208 Uiso 1 1 calc R U . . .
C28 C 0.5755(8) 0.2126(5) 0.4638(7) 0.179(9) Uani 1 1 d D U . . .
H28A H 0.5558 0.2273 0.4680 0.268 Uiso 1 1 calc R U . . .
H28B H 0.5697 0.2128 0.4359 0.268 Uiso 1 1 calc R U . . .
H28C H 0.5998 0.2260 0.4785 0.268 Uiso 1 1 calc R U . . .
C05Y C 0.5254(5) 0.4557(7) 0.5771(5) 0.108(5) Uani 1 1 d . U . . .
H05Z H 0.5386 0.4806 0.5917 0.130 Uiso 1 1 calc R U . . .
C060 C 0.7718(6) 0.1566(7) 0.6080(6) 0.109(4) Uani 1 1 d . U . . .
C42 C 0.7176(6) 0.0652(9) 0.9533(7) 0.174(10) Uani 1 1 d . U . . .
H42A H 0.7441 0.0718 0.9691 0.262 Uiso 1 1 d R U . . .
H42B H 0.7150 0.0508 0.9296 0.262 Uiso 1 1 d R U . . .
H42C H 0.7085 0.0478 0.9685 0.262 Uiso 1 1 d DR U . . .
C56 C 0.3792(6) 0.1787(7) 0.4629(6) 0.169(10) Uani 1 1 d D U . . .
H56A H 0.3955 0.1578 0.4599 0.253 Uiso 1 1 d R U . . .
H56B H 0.3633 0.1904 0.4373 0.253 Uiso 1 1 d R U . . .
H56C H 0.3632 0.1666 0.4742 0.253 Uiso 1 1 d R U . . .
C59 C 0.4246(6) 0.3961(8) 0.4483(6) 0.138(7) Uani 1 1 d . U . . .
H59A H 0.4096 0.3712 0.4441 0.207 Uiso 1 1 calc R U . . .
H59B H 0.4118 0.4150 0.4266 0.207 Uiso 1 1 calc R U . . .
H59C H 0.4275 0.4089 0.4729 0.207 Uiso 1 1 calc R U . . .
C16 C 0.7590(5) 0.5194(7) 0.8833(6) 0.138(7) Uani 1 1 d D U . . .
H16A H 0.7747 0.5055 0.8726 0.207 Uiso 1 1 d R U . . .
H16B H 0.7748 0.5373 0.9047 0.207 Uiso 1 1 d R U . . .
H16C H 0.7398 0.5356 0.8627 0.207 Uiso 1 1 d R U . . .
C11 C 0.7198(6) 0.2557(7) 0.9197(6) 0.154(9) Uani 1 1 d D U . . .
H11A H 0.7358 0.2476 0.9466 0.231 Uiso 1 1 calc R U . . .
H11B H 0.7081 0.2315 0.9041 0.231 Uiso 1 1 calc R U . . .
H11C H 0.7002 0.2743 0.9195 0.231 Uiso 1 1 calc R U . . .
C06C C 0.8094(6) 0.1304(8) 0.6329(7) 0.135(7) Uani 1 1 d . U . . .
H06A H 0.8148 0.1312 0.6607 0.203 Uiso 1 1 calc R U . . .
H06B H 0.8307 0.1420 0.6293 0.203 Uiso 1 1 calc R U . . .
H06C H 0.8056 0.1021 0.6238 0.203 Uiso 1 1 calc R U . . .
C38 C 0.8127(5) 0.1256(9) 0.8503(6) 0.144(5) Uani 1 1 d D U . . .
C06E C 0.8050(5) 0.2890(6) 0.7022(5) 0.103(5) Uani 1 1 d . U . . .
H06D H 0.7903 0.2637 0.6957 0.155 Uiso 1 1 calc R U . . .
H06E H 0.8317 0.2825 0.7105 0.155 Uiso 1 1 calc R U . . .
H06F H 0.7963 0.3067 0.6792 0.155 Uiso 1 1 calc R U . . .
C27 C 0.7425(6) 0.4871(7) 0.9015(7) 0.136(6) Uani 1 1 d . U . . .
C06G C 0.4634(7) 0.3574(8) 0.4166(5) 0.152(8) Uani 1 1 d . U . . .
H06G H 0.4888 0.3465 0.4244 0.228 Uiso 1 1 calc R U . . .
H06H H 0.4562 0.3735 0.3926 0.228 Uiso 1 1 calc R U . . .
H06I H 0.4456 0.3349 0.4118 0.228 Uiso 1 1 calc R U . . .
C37 C 0.5774(6) 0.1700(6) 0.4774(6) 0.144(6) Uani 1 1 d D U . . .
C17 C 0.8119(6) 0.1099(10) 0.8879(6) 0.174(9) Uani 1 1 d D U . . .
H17A H 0.8001 0.1283 0.8998 0.261 Uiso 1 1 d R U . . .
H17B H 0.7971 0.0848 0.8796 0.261 Uiso 1 1 d R U . . .
H17C H 0.8375 0.1032 0.9070 0.261 Uiso 1 1 d R U . . .
C50 C 0.4171(8) 0.2412(8) 0.4717(7) 0.194(10) Uani 1 1 d D U . . .
H50A H 0.4403 0.2338 0.4695 0.291 Uiso 1 1 calc DR U . . .
H50B H 0.4218 0.2651 0.4887 0.291 Uiso 1 1 calc R U . . .
H50C H 0.3975 0.2477 0.4457 0.291 Uiso 1 1 calc R U . . .
C57 C 0.3782(7) 0.2331(8) 0.5074(7) 0.174(10) Uani 1 1 d D U . . .
H57A H 0.3809 0.2191 0.5314 0.261 Uiso 1 1 calc R U . . .
H57B H 0.3517 0.2327 0.4885 0.261 Uiso 1 1 calc R U . . .
H57C H 0.3866 0.2613 0.5136 0.261 Uiso 1 1 calc R U . . .
C15 C 0.5849(8) 0.6863(8) 0.7683(7) 0.104(7) Uani 0.663(18) 1 d D U P C 1
H15A H 0.6044 0.6823 0.7949 0.155 Uiso 0.663(18) 1 calc R U P C 1
H15B H 0.5614 0.6737 0.7658 0.155 Uiso 0.663(18) 1 calc R U P C 1
H15C H 0.5809 0.7155 0.7629 0.155 Uiso 0.663(18) 1 calc R U P C 1
C9 C 0.5948(6) 0.1480(7) 0.4582(6) 0.157(8) Uani 1 1 d D U . . .
H9A H 0.6222 0.1504 0.4726 0.235 Uiso 1 1 calc R U . . .
H9B H 0.5870 0.1588 0.4317 0.235 Uiso 1 1 calc R U . . .
H9C H 0.5875 0.1193 0.4567 0.235 Uiso 1 1 calc R U . . .
C23 C 0.7377(6) 0.5093(8) 0.9360(6) 0.178(11) Uani 1 1 d D U . . .
H23A H 0.7142 0.5003 0.9369 0.267 Uiso 1 1 calc R U . . .
H23B H 0.7367 0.5388 0.9318 0.267 Uiso 1 1 calc R U . . .
H23C H 0.7590 0.5027 0.9608 0.267 Uiso 1 1 calc R U . . .
C49 C 0.5376(5) 0.1596(8) 0.4528(7) 0.195(11) Uani 1 1 d D U . . .
H49A H 0.5349 0.1311 0.4588 0.292 Uiso 1 1 d R U . . .
H49B H 0.5208 0.1767 0.4596 0.292 Uiso 1 1 d R U . . .
H49C H 0.5312 0.1624 0.4249 0.292 Uiso 1 1 d R U . . .
C58 C 0.6440(5) -0.0878(5) 0.8556(5) 0.133(6) Uani 1 1 d D U . . .
C30 C 0.6201(6) -0.1256(7) 0.8499(7) 0.185(10) Uani 1 1 d D U . . .
H30A H 0.5941 -0.1197 0.8315 0.277 Uiso 1 1 calc R U . . .
H30B H 0.6207 -0.1339 0.8751 0.277 Uiso 1 1 calc DR U . . .
H30C H 0.6300 -0.1476 0.8395 0.277 Uiso 1 1 calc R U . . .
C8 C 0.6797(5) -0.1098(8) 0.8634(7) 0.181(10) Uani 1 1 d D U . . .
H8A H 0.6746 -0.1226 0.8382 0.271 Uiso 1 1 d R U . . .
H8B H 0.7002 -0.0901 0.8699 0.271 Uiso 1 1 d R U . . .
H8C H 0.6870 -0.1308 0.8837 0.271 Uiso 1 1 d R U . . .
C44 C 0.6511(7) -0.0802(6) 0.8972(5) 0.171(9) Uani 1 1 d D U . . .
H44A H 0.6660 -0.0553 0.9065 0.257 Uiso 1 1 calc R U . . .
H44B H 0.6649 -0.1032 0.9134 0.257 Uiso 1 1 calc DR U . . .
H44C H 0.6270 -0.0771 0.8989 0.257 Uiso 1 1 calc R U . . .
C21 C 0.7841(8) 0.1986(8) 0.6097(8) 0.154(7) Uani 1 1 d . U . . .
H21A H 0.7622 0.2162 0.5966 0.231 Uiso 1 1 calc R U . . .
H21B H 0.8009 0.2009 0.5966 0.231 Uiso 1 1 calc R U . . .
H21C H 0.7977 0.2069 0.6371 0.231 Uiso 1 1 calc R U . . .
C29 C 0.6906(6) 0.3231(8) 0.4937(6) 0.129(7) Uani 1 1 d . U . . .
H29A H 0.6840 0.2953 0.4977 0.193 Uiso 1 1 d R U . . .
H29B H 0.6677 0.3379 0.4769 0.193 Uiso 1 1 d R U . . .
H29C H 0.7079 0.3223 0.4812 0.193 Uiso 1 1 d R U . . .
C19 C 0.3875(9) 0.5813(12) 0.5972(12) 0.115(9) Uani 0.49(2) 1 d D U P D 1
H19A H 0.3717 0.6015 0.5783 0.172 Uiso 0.49(2) 1 d R U P D 1
H19B H 0.3744 0.5550 0.5918 0.172 Uiso 0.49(2) 1 d R U P D 1
H19C H 0.3925 0.5901 0.6237 0.172 Uiso 0.49(2) 1 d R U P D 1
C51 C 0.4083(12) 0.5628(13) 0.5520(9) 0.142(10) Uani 0.49(2) 1 d D U P D 1
H51A H 0.4276 0.5707 0.5433 0.214 Uiso 0.49(2) 1 calc R U P D 1
H51B H 0.3842 0.5753 0.5348 0.214 Uiso 0.49(2) 1 calc R U P D 1
H51C H 0.4056 0.5331 0.5509 0.214 Uiso 0.49(2) 1 calc R U P D 1
C43 C 0.5544(8) 0.6754(17) 0.7159(14) 0.113(10) Uani 0.337(18) 1 d D U P C 2
H43A H 0.5462 0.6948 0.7305 0.170 Uiso 0.337(18) 1 calc R U P C 2
H43B H 0.5404 0.6499 0.7124 0.170 Uiso 0.337(18) 1 calc R U P C 2
H43C H 0.5496 0.6869 0.6903 0.170 Uiso 0.337(18) 1 calc R U P C 2
C39 C 0.6193(14) 0.6813(17) 0.7170(14) 0.123(10) Uani 0.337(18) 1 d D U P C 2
H39A H 0.6306 0.7070 0.7297 0.185 Uiso 0.337(18) 1 d R U P C 2
H39B H 0.6393 0.6620 0.7195 0.185 Uiso 0.337(18) 1 d R U P C 2
H39C H 0.6033 0.6862 0.6893 0.185 Uiso 0.337(18) 1 d R U P C 2
C33 C 0.6114(14) 0.6841(16) 0.7805(10) 0.112(10) Uani 0.337(18) 1 d D U P C 2
H33A H 0.6376 0.6759 0.7958 0.169 Uiso 0.337(18) 1 calc R U P C 2
H33B H 0.5958 0.6737 0.7929 0.169 Uiso 0.337(18) 1 calc R U P C 2
H33C H 0.6098 0.7139 0.7792 0.169 Uiso 0.337(18) 1 calc R U P C 2
C34 C 0.8381(5) 0.1076(9) 0.8358(6) 0.146(7) Uani 1 1 d . U . . .
H34A H 0.8247 0.1032 0.8076 0.219 Uiso 1 1 calc R U . . .
H34B H 0.8473 0.0814 0.8489 0.219 Uiso 1 1 calc R U . . .
H34C H 0.8594 0.1260 0.8413 0.219 Uiso 1 1 calc R U . . .
C54 C 0.4334(9) 0.6161(9) 0.5917(15) 0.134(10) Uani 0.49(2) 1 d D U P D 1
H54A H 0.4490 0.6286 0.6169 0.202 Uiso 0.49(2) 1 d R U P D 1
H54B H 0.4485 0.6119 0.5769 0.202 Uiso 0.49(2) 1 d R U P D 1
H54C H 0.4121 0.6341 0.5768 0.202 Uiso 0.49(2) 1 d R U P D 1
C69 C 0.7597(7) 0.1313(8) 0.5714(7) 0.137(7) Uani 1 1 d . U . . .
H69A H 0.7512 0.1046 0.5758 0.206 Uiso 1 1 calc DR U . . .
H69B H 0.7810 0.1279 0.5646 0.206 Uiso 1 1 calc R U . . .
H69C H 0.7391 0.1451 0.5499 0.206 Uiso 1 1 calc R U . . .
O2 O 0.6611(5) 0.0657(6) 0.7595(6) 0.091(5) Uani 0.562(12) 1 d D U P B 1
C53 C 0.3793(8) 0.5609(12) 0.5782(12) 0.125(10) Uani 0.51(2) 1 d D U P D 2
H53A H 0.3740 0.5459 0.5540 0.188 Uiso 0.51(2) 1 calc R U P D 2
H53B H 0.3616 0.5836 0.5727 0.188 Uiso 0.51(2) 1 calc R U P D 2
H53C H 0.3767 0.5426 0.5973 0.188 Uiso 0.51(2) 1 calc R U P D 2
C52 C 0.4187(12) 0.6071(11) 0.6192(9) 0.130(9) Uani 0.51(2) 1 d D U P D 2
H52A H 0.4042 0.6302 0.6039 0.195 Uiso 0.51(2) 1 calc R U P D 2
H52B H 0.4443 0.6160 0.6362 0.195 Uiso 0.51(2) 1 calc R U P D 2
H52C H 0.4067 0.5963 0.6353 0.195 Uiso 0.51(2) 1 calc R U P D 2
C26 C 0.4225(11) 0.5946(14) 0.5632(11) 0.138(10) Uani 0.51(2) 1 d D U P D 2
H26A H 0.4470 0.6074 0.5699 0.207 Uiso 0.51(2) 1 d R U P D 2
H26B H 0.4197 0.5711 0.5463 0.207 Uiso 0.51(2) 1 d R U P D 2
H26C H 0.4025 0.6144 0.5494 0.207 Uiso 0.51(2) 1 d R U P D 2
C04 C 0.5342(5) -0.1298(5) 0.6748(4) 0.111(4) Uani 1 1 d D U . . .
C48 C 0.5338(6) -0.1753(6) 0.6758(5) 0.145(6) Uani 1 1 d D U . . .
C25 C 0.5529(8) -0.1946(6) 0.6554(8) 0.161(10) Uani 0.77(2) 1 d D U P E 1
H25A H 0.5483 -0.1794 0.6315 0.242 Uiso 0.77(2) 1 calc R U P E 1
H25B H 0.5436 -0.2225 0.6486 0.242 Uiso 0.77(2) 1 calc R U P E 1
H25C H 0.5800 -0.1953 0.6722 0.242 Uiso 0.77(2) 1 calc R U P E 1
C18 C 0.4962(5) -0.1924(6) 0.6588(8) 0.158(11) Uani 0.77(2) 1 d D U P E 1
H18A H 0.4844 -0.1884 0.6768 0.236 Uiso 0.77(2) 1 calc R U P E 1
H18B H 0.4977 -0.2216 0.6542 0.236 Uiso 0.77(2) 1 calc R U P E 1
H18C H 0.4812 -0.1788 0.6339 0.236 Uiso 0.77(2) 1 calc R U P E 1
C62 C 0.5515(7) -0.1919(6) 0.7150(6) 0.172(11) Uani 0.77(2) 1 d D U P E 1
H62A H 0.5727 -0.2093 0.7174 0.258 Uiso 0.77(2) 1 calc R U P E 1
H62B H 0.5332 -0.2081 0.7201 0.258 Uiso 0.77(2) 1 calc R U P E 1
H62C H 0.5607 -0.1696 0.7339 0.258 Uiso 0.77(2) 1 calc R U P E 1
C24 C 0.5687(9) -0.1966(15) 0.6910(16) 0.154(13) Uani 0.23(2) 1 d D U P E 2
H24A H 0.5824 -0.1889 0.6755 0.230 Uiso 0.23(2) 1 d R U P E 2
H24B H 0.5826 -0.1871 0.7179 0.230 Uiso 0.23(2) 1 d R U P E 2
H24C H 0.5661 -0.2263 0.6908 0.230 Uiso 0.23(2) 1 d R U P E 2
C6 C 0.5165 -0.1919(14) 0.6997 0.166(13) Uani 0.23(2) 1 d D U P E 2
H6A H 0.5344 -0.2108 0.7186 0.249 Uiso 0.23(2) 1 d R U P E 2
H6B H 0.4937 -0.2067 0.6828 0.249 Uiso 0.23(2) 1 d R U P E 2
H6C H 0.5100 -0.1704 0.7137 0.249 Uiso 0.23(2) 1 d R U P E 2
C32 C 0.5136(17) -0.1966(15) 0.6393(8) 0.155(13) Uani 0.23(2) 1 d D U P E 2
H32A H 0.5051 -0.2235 0.6436 0.232 Uiso 0.23(2) 1 d R U P E 2
H32B H 0.5308 -0.1999 0.6269 0.232 Uiso 0.23(2) 1 d R U P E 2
H32C H 0.4919 -0.1804 0.6224 0.232 Uiso 0.23(2) 1 d R U P E 2
C47 C 0.4053(6) 0.2085(8) 0.4877(6) 0.139(6) Uani 1 1 d . U . . .
C35 C 0.3484(3) 0.3767(3) 0.5328(3) 0.109(4) Uani 1 1 d D U . . .
C36 C 0.8204(5) 0.3525(5) 0.7477(7) 0.131(7) Uani 1 1 d D U . . .
H36A H 0.8096 0.3717 0.7259 0.196 Uiso 1 1 calc R U . . .
H36B H 0.8472 0.3489 0.7545 0.196 Uiso 1 1 calc R U . . .
H36C H 0.8173 0.3631 0.7704 0.196 Uiso 1 1 calc R U . . .
C31 C 0.3251 0.4091 0.5408 0.111(8) Uani 0.550(18) 1 d D U P F 1
H31A H 0.3367 0.4156 0.5688 0.167 Uiso 0.550(18) 1 d R U P F 1
H31B H 0.2996 0.3988 0.5334 0.167 Uiso 0.550(18) 1 d R U P F 1
H31C H 0.3241 0.4336 0.5257 0.167 Uiso 0.550(18) 1 d R U P F 1
C61 C 0.33083(13) 0.33587(2) 0.53619(9) 0.104(7) Uani 0.550(18) 1 d D U P F 1
H61A H 0.3250 0.3368 0.5590 0.156 Uiso 0.550(18) 1 d R U P F 1
H61B H 0.3493 0.3143 0.5398 0.156 Uiso 0.550(18) 1 d R U P F 1
H61C H 0.3078 0.3302 0.5127 0.156 Uiso 0.550(18) 1 d R U P F 1
C22 C 0.3423 0.3807 0.4914 0.102(8) Uani 0.550(18) 1 d D U P F 1
H22A H 0.3605 0.4002 0.4896 0.153 Uiso 0.550(18) 1 calc R U P F 1
H22B H 0.3167 0.3905 0.4756 0.153 Uiso 0.550(18) 1 calc R U P F 1
H22C H 0.3458 0.3541 0.4816 0.153 Uiso 0.550(18) 1 calc R U P F 1
C63 C 0.8403(8) 0.1673(11) 0.8637(9) 0.205(11) Uani 1 1 d . U . . .
H63A H 0.8425 0.1772 0.8403 0.307 Uiso 1 1 d R U . . .
H63B H 0.8289 0.1885 0.8735 0.307 Uiso 1 1 d R U . . .
H63C H 0.8653 0.1605 0.8839 0.307 Uiso 1 1 d R U . . .
C5 C 0.6856(10) 0.0300(8) 0.7605(10) 0.139(8) Uani 0.562(12) 1 d D U P B 1
H5 H 0.7077 0.0456 0.7610 0.166 Uiso 0.562(12) 1 calc R U P B 1
C1 C 0.6746(10) 0.0091(13) 0.7219(9) 0.202(16) Uani 0.562(12) 1 d D U P B 1
H1A H 0.6483 0.0051 0.7033 0.304 Uiso 0.562(12) 1 d R U P B 1
H1B H 0.6843 0.0339 0.7151 0.304 Uiso 0.562(12) 1 d R U P B 1
H1C H 0.6896 -0.0143 0.7207 0.304 Uiso 0.562(12) 1 d R U P B 1
C3 C 0.7064(12) 0.0026(13) 0.7947(10) 0.196(16) Uani 0.562(12) 1 d D U P B 1
H3A H 0.6950 0.0014 0.8133 0.294 Uiso 0.562(12) 1 d R U P B 1
H3B H 0.7324 0.0122 0.8082 0.294 Uiso 0.562(12) 1 d R U P B 1
H3C H 0.7061 -0.0246 0.7839 0.294 Uiso 0.562(12) 1 d R U P B 1
O1A O 0.5393(8) 0.0822(8) 0.6000(6) 0.102(6) Uani 0.438(12) 1 d D U P B 3
C2A C 0.5325(9) 0.0500(7) 0.5700(6) 0.112(8) Uani 0.438(12) 1 d D U P B 3
H2A H 0.5572 0.0487 0.5682 0.135 Uiso 0.438(12) 1 calc R U P B 3
C1A C 0.5096(10) 0.0767(11) 0.5360(6) 0.099(10) Uani 0.438(12) 1 d D U P B 3
H1AA H 0.4968 0.0598 0.5127 0.148 Uiso 0.438(12) 1 calc R U P B 3
H1AB H 0.5261 0.0963 0.5314 0.148 Uiso 0.438(12) 1 calc R U P B 3
H1AC H 0.4908 0.0914 0.5418 0.148 Uiso 0.438(12) 1 calc R U P B 3
C3A C 0.5256(12) 0.0065(9) 0.5764(12) 0.098(10) Uani 0.438(12) 1 d D U P B 3
H3AA H 0.5486 0.0015 0.6002 0.146 Uiso 0.438(12) 1 d R U P B 3
H3AB H 0.5249 -0.0120 0.5557 0.146 Uiso 0.438(12) 1 d R U P B 3
H3AC H 0.5036 0.0018 0.5817 0.146 Uiso 0.438(12) 1 d R U P B 3
C61A C 0.3240(8) 0.3859(16) 0.5529(9) 0.111(7) Uani 0.450(18) 1 d D U P F 2
H61D H 0.3340 0.3708 0.5777 0.167 Uiso 0.450(18) 1 d R U P F 2
H61E H 0.2991 0.3752 0.5358 0.167 Uiso 0.450(18) 1 d R U P F 2
H61F H 0.3219 0.4148 0.5581 0.167 Uiso 0.450(18) 1 d R U P F 2
C31A C 0.3428(11) 0.4280(16) 0.5053(12) 0.121(9) Uani 0.450(18) 1 d . U P F 2
H31D H 0.3181 0.4265 0.4830 0.182 Uiso 0.450(18) 1 d R U P F 2
H31E H 0.3621 0.4336 0.4959 0.182 Uiso 0.450(18) 1 d R U P F 2
H31F H 0.3428 0.4499 0.5229 0.182 Uiso 0.450(18) 1 d R U P F 2
C22A C 0.3379(11) 0.3539(15) 0.4983(12) 0.102(8) Uani 0.450(18) 1 d . U P F 2
H22D H 0.3611 0.3470 0.4959 0.153 Uiso 0.450(18) 1 d R U P F 2
H22E H 0.3207 0.3681 0.4747 0.153 Uiso 0.450(18) 1 d R U P F 2
H22F H 0.3260 0.3288 0.5016 0.153 Uiso 0.450(18) 1 d R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti2 3.206(3) . ?
Ti1 O00B 1.917(8) . ?
Ti1 O00E 2.109(8) 2_656 ?
Ti1 O00G 2.108(8) . ?
Ti1 O00O 2.116(8) . ?
Ti1 O00T 1.835(8) . ?
Ti1 O00X 1.791(9) . ?
Ti13 Ti7 3.189(3) . ?
Ti13 O00C 2.105(8) . ?
Ti13 O00D 2.098(8) . ?
Ti13 O00F 1.886(8) . ?
Ti13 O00J 2.097(8) . ?
Ti13 O00L 1.831(8) . ?
Ti13 O00U 1.780(9) . ?
Ti4 Ti3 3.135(3) . ?
Ti4 O00I 2.093(8) . ?
Ti4 O00N 1.911(8) . ?
Ti4 O00Q 2.116(8) . ?
Ti4 O00R 1.788(8) . ?
Ti4 O00S 2.119(8) . ?
Ti4 O010 1.840(8) . ?
Ti11 Ti6 3.173(3) . ?
Ti11 O00H 2.072(8) . ?
Ti11 O00K 2.146(9) . ?
Ti11 O00M 2.106(8) . ?
Ti11 O00W 1.870(8) . ?
Ti11 O00Y 1.829(8) . ?
Ti11 O00Z 1.796(9) . ?
Ti2 Ti3 3.079(3) . ?
Ti2 O00B 2.083(8) . ?
Ti2 O00G 1.954(9) . ?
Ti2 O00N 1.947(8) . ?
Ti2 O00P 2.201(10) . ?
Ti2 O011 1.863(9) . ?
Ti2 O014 1.761(9) . ?
Ti3 O00B 1.870(8) . ?
Ti3 O00N 1.986(8) . ?
Ti3 O00Q 1.992(8) . ?
Ti3 O012 1.976(10) . ?
Ti3 O013 2.112(10) . ?
Ti3 O018 1.762(9) . ?
Ti6 Ti7 3.053(4) . ?
Ti6 O00F 1.901(8) . ?
Ti6 O00K 1.979(8) . ?
Ti6 O00W 2.039(8) . ?
Ti6 O3 1.776(14) . ?
Ti6 C2 2.619(19) . ?
Ti6 O02R 1.675(10) . ?
Ti6 O043 2.328(18) . ?
Ti6 O1A 2.024(19) . ?
Ti7 O00F 2.045(8) . ?
Ti7 O00J 2.003(9) . ?
Ti7 O00W 1.928(8) . ?
Ti7 O1 2.196(17) . ?
Ti7 O01U 1.713(10) . ?
Ti7 O2 1.957(18) . ?
Br2 C051 2.022(18) . ?
Br2A C051 2.055(19) . ?
O00C C015 1.257(11) . ?
O00D C01G 1.242(11) . ?
O00E Ti1 2.109(8) 2_656 ?
O00E C01I 1.271(10) . ?
O00G C017 1.415(16) . ?
O00H C01T 1.269(14) . ?
O00I C01T 1.265(15) . ?
O00J C01J 1.392(16) . ?
O00K C01S 1.427(16) . ?
O00L C01F 1.331(14) . ?
O00M C025 1.238(14) . ?
O00O C023 1.233(10) . ?
O00P C01X 1.282(17) . ?
O00Q C01M 1.406(14) . ?
O00R C032 1.360(16) . ?
O00S C025 1.228(14) . ?
O00T C02C 1.387(14) . ?
O00U C02A 1.370(17) . ?
O00X C01V 1.354(16) . ?
O00Y C02B 1.439(15) . ?
O00Z C01E 1.390(15) . ?
O3 C2 1.372(14) . ?
Br5 C4 1.71(2) . ?
C2 C4 1.574(12) . ?
C2 O1 1.382(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O010 C02J 1.360(15) . ?
O011 C027 1.364(16) . ?
O012 C01X 1.227(17) . ?
O014 C05Y 1.42(2) . ?
C015 O00C 1.257(11) 2_656 ?
C015 C01G 1.55(3) . ?
C017 C022 1.465(18) . ?
C017 C02G 1.34(2) . ?
O018 C01P 1.343(15) . ?
C019 H019 0.9500 . ?
C019 C01H 1.468(18) . ?
C019 C01R 1.397(19) . ?
O01A C01H 1.534(18) . ?
O01A C01Q 1.550(18) . ?
C01B C01J 1.42(2) . ?
C01B C026 1.56(2) . ?
C01B C049 1.42(2) . ?
C01E C02H 1.36(2) . ?
C01E C02S 1.286(18) . ?
C01F C020 1.412(19) . ?
C01F C024 1.512(18) . ?
C01G O00D 1.242(11) 2_656 ?
C01H C01P 1.375(19) . ?
C01I O00E 1.271(10) 2_656 ?
C01I C023 1.56(2) . ?
C01J C01O 1.357(18) . ?
C01L C01V 1.349(18) . ?
C01L C029 1.58(2) . ?
C01L C030 1.36(2) . ?
C01M C01Q 1.349(18) . ?
C01M C021 1.401(19) . ?
C01N H01N 0.9500 . ?
C01N C01R 1.37(2) . ?
C01N C028 1.434(19) . ?
C01O C02F 1.398(19) . ?
C01O C03F 1.520(19) . ?
C01P C028 1.393(19) . ?
C01Q C03B 1.420(17) . ?
C01R C041 1.540(11) . ?
C01S C02D 1.362(19) . ?
C01S C02I 1.34(2) . ?
C01T C025 1.544(17) . ?
O01U C02Q 1.481(15) . ?
C01V C02T 1.391(19) . ?
C01W C02B 1.317(18) . ?
C01W C02Y 1.485(18) . ?
C01W C04S 1.49(2) . ?
C01X C051 1.56(2) . ?
C01Y C02K 1.435(18) . ?
C01Y C02Q 1.278(18) . ?
C01Y C03F 1.566(18) . ?
C01Z C02Q 1.356(19) . ?
C01Z C02Y 1.529(19) . ?
C01Z C03Y 1.407(18) . ?
C020 C02U 1.413(19) . ?
C020 C03S 1.52(2) . ?
C021 C02M 1.407(19) . ?
C021 C02P 1.489(19) . ?
C022 C044 1.368(19) . ?
C022 C04O 1.56(2) . ?
C023 O00O 1.233(10) 2_656 ?
C024 C02E 1.406(18) . ?
C024 C03M 1.476(19) . ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C026 C02V 1.58(2) . ?
C027 C03H 1.40(2) . ?
C027 C03J 1.41(2) . ?
C028 C048 1.489(18) . ?
C029 H02C 0.9900 . ?
C029 H02D 0.9900 . ?
C029 C02G 1.574(19) . ?
C02A C02V 1.36(2) . ?
C02A C03R 1.44(2) . ?
C02B C03T 1.360(19) . ?
C02C C034 1.399(18) . ?
C02C C03K 1.38(2) . ?
C02D C040 1.52(2) . ?
C02D C047 1.489(19) . ?
C02E H02E 0.9500 . ?
C02E C04R 1.41(2) . ?
C02F H02F 0.9500 . ?
C02F C054 1.35(2) . ?
C02G C03N 1.45(2) . ?
C02H C037 1.61(2) . ?
C02H C03Z 1.39(2) . ?
C02I C03V 1.52(2) . ?
C02I C04Y 1.44(2) . ?
C02J C035 1.483(19) . ?
C02J C03O 1.386(19) . ?
C02K H02K 0.9500 . ?
C02K C03I 1.39(2) . ?
C02M H02M 0.9500 . ?
C02M C04F 1.40(2) . ?
C02N H02G 0.9900 . ?
C02N H02H 0.9900 . ?
C02N C02T 1.52(2) . ?
C02N C03K 1.549(19) . ?
C02O H02O 0.9500 . ?
C02O C02V 1.39(2) . ?
C02O C04 1.37(2) . ?
C02P H02I 0.9900 . ?
C02P H02J 0.9900 . ?
C02P C03G 1.58(2) . ?
O02R C031 1.348(18) . ?
C02S C03P 1.42(2) . ?
C02S C03V 1.56(2) . ?
C02T C02W 1.34(2) . ?
C02U H02U 0.9500 . ?
C02U C04R 1.39(2) . ?
C02W H02W 0.9500 . ?
C02W C038 1.34(2) . ?
C02X H02L 0.9900 . ?
C02X H02N 0.9900 . ?
C02X C035 1.488(19) . ?
C02X C03J 1.48(2) . ?
C02Y H02P 0.9900 . ?
C02Y H02Q 0.9900 . ?
C02Z H02R 0.9800 . ?
C02Z H02S 0.9800 . ?
C02Z H02T 0.9800 . ?
C02Z C04J 1.56(2) . ?
C030 H030 0.9500 . ?
C030 C038 1.40(2) . ?
C031 C039 1.49(2) . ?
C031 C03D 1.39(2) . ?
C032 C03G 1.39(2) . ?
C032 C04B 1.42(2) . ?
C034 C048 1.504(19) . ?
C034 C04E 1.385(19) . ?
C035 C03U 1.380(18) . ?
C036 H036 0.9500 . ?
C036 C03D 1.38(2) . ?
C036 C04G 1.50(2) . ?
C037 H03A 0.9900 . ?
C037 H03B 0.9900 . ?
C037 C03T 1.57(2) . ?
C038 C41 1.53(2) . ?
C039 C040 1.49(2) . ?
C039 C042 1.36(2) . ?
C03A C03E 1.34(2) . ?
C03A C04C 1.41(2) . ?
C03A C35 1.527(10) . ?
C03B H03C 0.9500 . ?
C03B C04F 1.43(2) . ?
C03D C03M 1.46(2) . ?
C03E H03E 0.9500 . ?
C03E C03H 1.377(19) . ?
C03F H03D 0.9900 . ?
C03F H03F 0.9900 . ?
C03G C045 1.326(19) . ?
C03H C04O 1.42(2) . ?
C03I C03Y 1.43(2) . ?
C03I C40 1.51(2) . ?
C03J C04C 1.363(19) . ?
C03K C04U 1.319(19) . ?
C03L H03L 0.9500 . ?
C03L C03T 1.44(2) . ?
C03L C04L 1.38(2) . ?
C03M H03G 0.9900 . ?
C03M H03H 0.9900 . ?
C03N H03N 0.9500 . ?
C03N C04P 1.39(2) . ?
C03O C04Q 1.52(2) . ?
C03O C04W 1.38(2) . ?
C03P H03P 0.9500 . ?
C03P C03X 1.32(2) . ?
C03Q H03Q 0.9500 . ?
C03Q C04B 1.31(2) . ?
C03Q C04D 1.45(2) . ?
C03R C03S 1.50(2) . ?
C03R C04H 1.39(2) . ?
C03S H03I 0.9900 . ?
C03S H03J 0.9900 . ?
C03U H03U 0.9500 . ?
C03U C04N 1.39(2) . ?
C03V H03K 0.9900 . ?
C03V H03M 0.9900 . ?
C03X C03Z 1.47(2) . ?
C03X C060 1.49(2) . ?
C03Y H03Y 0.9500 . ?
C03Z H03Z 0.9500 . ?
C040 H04A 0.9900 . ?
C040 H04B 0.9900 . ?
C041 C46 1.535(11) . ?
C041 C10 1.530(11) . ?
C041 C11 1.551(12) . ?
C042 H042 0.9500 . ?
C042 C04G 1.24(2) . ?
C044 H044 0.9500 . ?
C044 C04P 1.45(3) . ?
C045 H045 0.9500 . ?
C045 C04D 1.38(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C047 H047 0.9500 . ?
C047 C04X 1.35(2) . ?
C048 H04C 0.9900 . ?
C048 H04D 0.9900 . ?
C049 H049 0.9500 . ?
C049 C054 1.31(2) . ?
C04B C04Q 1.52(2) . ?
C04C H04E 0.9500 . ?
C04D C05P 1.64(2) . ?
C04E H04F 0.9500 . ?
C04E C050 1.38(2) . ?
C04F C04J 1.55(2) . ?
C04G C47 1.60(2) . ?
C04H H04H 0.9500 . ?
C04H C04 1.39(2) . ?
C04I C04N 1.60(2) . ?
C04I C05G 1.54(3) . ?
C04I C59 1.51(3) . ?
C04I C06G 1.59(3) . ?
C04J C06E 1.53(2) . ?
C04J C36 1.554(11) . ?
C04L C04S 1.37(2) . ?
C04L C38 1.50(2) . ?
C04N C04W 1.42(2) . ?
C04O H04G 0.9900 . ?
C04O H04I 0.9900 . ?
C04P C7 1.46(2) . ?
C04Q H04J 0.9900 . ?
C04Q H04K 0.9900 . ?
C04R C05J 1.55(2) . ?
C04S H04S 0.9500 . ?
C45 H45A 0.9804 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9803 . ?
C45 C40 1.46(2) . ?
C04U H04U 0.9500 . ?
C04U C050 1.53(2) . ?
C04W H04W 0.9500 . ?
C04X C04Y 1.43(2) . ?
C04X C37 1.45(3) . ?
C04Y H04Y 0.9500 . ?
C050 C27 1.53(2) . ?
C051 H05A 0.9900 . ?
C051 H05B 0.9900 . ?
C051 H05C 0.9900 . ?
C051 H05D 0.9900 . ?
C054 C58 1.508(11) . ?
C055 H05E 0.9800 . ?
C055 H05F 0.9800 . ?
C055 H05G 0.9800 . ?
C055 C05J 1.55(3) . ?
C41 C12 1.545(11) . ?
C41 C14 1.533(11) . ?
C41 C15 1.521(11) . ?
C41 C43 1.56(2) . ?
C41 C39 1.51(2) . ?
C41 C33 1.52(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C059 H05H 0.9800 . ?
C059 H05I 0.9800 . ?
C059 H05J 0.9800 . ?
C059 C05P 1.37(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C05J 1.51(3) . ?
C05B H05K 0.9800 . ?
C05B H05L 0.9800 . ?
C05B H05M 0.9800 . ?
C05B C05Y 1.52(3) . ?
C05C H05N 0.9800 . ?
C05C H05O 0.9800 . ?
C05C H05P 0.9800 . ?
C05C C05Y 1.52(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C05E H05Q 0.9804 . ?
C05E H05R 0.9806 . ?
C05E H05S 0.9801 . ?
C05E C05J 1.57(2) . ?
C05G H05T 0.9800 . ?
C05G H05U 0.9800 . ?
C05G H05V 0.9800 . ?
C40 C20 1.64(3) . ?
C40 C42 1.62(3) . ?
C13 H13A 0.9805 . ?
C13 H13B 0.9803 . ?
C13 H13C 0.9797 . ?
C13 C27 1.39(3) . ?
C20 H20A 0.9798 . ?
C20 H20B 0.9803 . ?
C20 H20C 0.9803 . ?
C05P C05W 1.58(3) . ?
C05P C29 1.43(3) . ?
C7 C19 1.33(3) . ?
C7 C51 1.56(3) . ?
C7 C54 1.39(3) . ?
C7 C53 1.55(3) . ?
C7 C52 1.35(3) . ?
C7 C26 1.36(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C05W H05W 0.9800 . ?
C05W H05X 0.9800 . ?
C05W H05Y 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C37 1.483(11) . ?
C05Y H05Z 1.0000 . ?
C060 C06C 1.62(3) . ?
C060 C21 1.45(3) . ?
C060 C69 1.51(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9797 . ?
C42 H42C 0.9802 . ?
C56 H56A 0.9798 . ?
C56 H56B 0.9797 . ?
C56 H56C 0.9799 . ?
C56 C47 1.44(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C16 H16A 0.9793 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C27 1.55(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C06C H06A 0.9800 . ?
C06C H06B 0.9800 . ?
C06C H06C 0.9800 . ?
C38 C17 1.525(12) . ?
C38 C34 1.45(3) . ?
C38 C63 1.69(4) . ?
C06E H06D 0.9800 . ?
C06E H06E 0.9800 . ?
C06E H06F 0.9800 . ?
C27 C23 1.57(3) . ?
C06G H06G 0.9800 . ?
C06G H06H 0.9800 . ?
C06G H06I 0.9800 . ?
C37 C9 1.39(3) . ?
C37 C49 1.478(12) . ?
C17 H17A 0.9801 . ?
C17 H17B 0.9799 . ?
C17 H17C 0.9807 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C47 1.40(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C47 1.74(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C49 H49A 0.9799 . ?
C49 H49B 0.9804 . ?
C49 H49C 0.9797 . ?
C58 C30 1.517(11) . ?
C58 C8 1.492(11) . ?
C58 C44 1.496(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C8 H8A 0.9798 . ?
C8 H8B 0.9797 . ?
C8 H8C 0.9804 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 H29A 0.9799 . ?
C29 H29B 0.9804 . ?
C29 H29C 0.9798 . ?
C19 H19A 0.9803 . ?
C19 H19B 0.9794 . ?
C19 H19C 0.9797 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9796 . ?
C39 H39C 0.9797 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C54 H54A 0.9797 . ?
C54 H54B 0.9796 . ?
C54 H54C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O2 C5 1.506(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C26 H26A 0.9802 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9799 . ?
C04 C48 1.49(3) . ?
C48 C25 1.43(3) . ?
C48 C18 1.45(2) . ?
C48 C62 1.45(2) . ?
C48 C24 1.43(3) . ?
C48 C6 1.45(2) . ?
C48 C32 1.44(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C24 H24A 0.9797 . ?
C24 H24B 0.9798 . ?
C24 H24C 0.9803 . ?
C6 H6A 0.9799 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C32 H32A 0.9796 . ?
C32 H32B 0.9797 . ?
C32 H32C 0.9804 . ?
C35 C31 1.514(10) . ?
C35 C61 1.539(10) . ?
C35 C22 1.485(10) . ?
C35 C61A 1.487(12) . ?
C35 C31A 1.94(5) . ?
C35 C22A 1.40(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9801 . ?
C31 H31C 0.9799 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9795 . ?
C61 H61C 0.9798 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9799 . ?
C63 H63C 0.9805 . ?
C5 H5 1.0000 . ?
C5 C1 1.501(12) . ?
C5 C3 1.502(12) . ?
C1 H1A 0.9798 . ?
C1 H1B 0.9796 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9797 . ?
C3 H3B 0.9801 . ?
C3 H3C 0.9802 . ?
O1A C2A 1.487(12) . ?
C2A H2A 1.0000 . ?
C2A C1A 1.497(12) . ?
C2A C3A 1.494(12) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9796 . ?
C3A H3AC 0.9799 . ?
C61A H61D 0.9798 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9805 . ?
C31A H31D 0.9799 . ?
C31A H31E 0.9797 . ?
C31A H31F 0.9800 . ?
C22A H22D 0.9804 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9796 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00B Ti1 Ti2 38.5(2) . . ?
O00B Ti1 O00E 87.0(3) . 2_656 ?
O00B Ti1 O00G 74.7(3) . . ?
O00B Ti1 O00O 156.0(3) . . ?
O00E Ti1 Ti2 87.8(2) 2_656 . ?
O00E Ti1 O00O 77.9(3) 2_656 . ?
O00G Ti1 Ti2 36.2(2) . . ?
O00G Ti1 O00E 91.0(3) . 2_656 ?
O00G Ti1 O00O 86.8(3) . . ?
O00O Ti1 Ti2 121.3(2) . . ?
O00T Ti1 Ti2 141.2(3) . . ?
O00T Ti1 O00B 102.8(4) . . ?
O00T Ti1 O00E 87.8(3) . 2_656 ?
O00T Ti1 O00G 177.3(4) . . ?
O00T Ti1 O00O 95.3(3) . . ?
O00X Ti1 Ti2 99.1(3) . . ?
O00X Ti1 O00B 105.7(4) . . ?
O00X Ti1 O00E 166.5(4) . 2_656 ?
O00X Ti1 O00G 87.9(4) . . ?
O00X Ti1 O00O 88.6(4) . . ?
O00X Ti1 O00T 93.9(4) . . ?
O00C Ti13 Ti7 121.1(2) . . ?
O00D Ti13 Ti7 86.9(2) . . ?
O00D Ti13 O00C 77.8(3) . . ?
O00F Ti13 Ti7 37.5(3) . . ?
O00F Ti13 O00C 156.5(4) . . ?
O00F Ti13 O00D 89.4(4) . . ?
O00F Ti13 O00J 75.1(3) . . ?
O00J Ti13 Ti7 37.9(2) . . ?
O00J Ti13 O00C 85.4(3) . . ?
O00J Ti13 O00D 90.8(3) . . ?
O00L Ti13 Ti7 140.5(3) . . ?
O00L Ti13 O00C 95.1(4) . . ?
O00L Ti13 O00D 85.9(4) . . ?
O00L Ti13 O00F 103.6(4) . . ?
O00L Ti13 O00J 176.5(4) . . ?
O00U Ti13 Ti7 101.7(3) . . ?
O00U Ti13 O00C 87.8(4) . . ?
O00U Ti13 O00D 165.6(4) . . ?
O00U Ti13 O00F 104.5(4) . . ?
O00U Ti13 O00J 89.0(4) . . ?
O00U Ti13 O00L 94.4(4) . . ?
O00I Ti4 Ti3 81.4(2) . . ?
O00I Ti4 O00Q 87.8(3) . . ?
O00I Ti4 O00S 77.3(3) . . ?
O00N Ti4 Ti3 37.3(2) . . ?
O00N Ti4 O00I 90.1(3) . . ?
O00N Ti4 O00Q 74.9(3) . . ?
O00N Ti4 O00S 155.2(3) . . ?
O00Q Ti4 Ti3 38.8(2) . . ?
O00Q Ti4 O00S 83.3(3) . . ?
O00R Ti4 Ti3 106.1(3) . . ?
O00R Ti4 O00I 166.1(4) . . ?
O00R Ti4 O00N 103.0(4) . . ?
O00R Ti4 O00Q 91.0(3) . . ?
O00R Ti4 O00S 88.8(3) . . ?
O00R Ti4 O010 95.2(4) . . ?
O00S Ti4 Ti3 118.6(2) . . ?
O010 Ti4 Ti3 139.1(3) . . ?
O010 Ti4 O00I 85.9(3) . . ?
O010 Ti4 O00N 104.6(4) . . ?
O010 Ti4 O00Q 173.7(4) . . ?
O010 Ti4 O00S 95.9(4) . . ?
O00H Ti11 Ti6 83.4(3) . . ?
O00H Ti11 O00K 89.2(4) . . ?
O00H Ti11 O00M 77.6(3) . . ?
O00K Ti11 Ti6 37.8(2) . . ?
O00M Ti11 Ti6 118.2(2) . . ?
O00M Ti11 O00K 83.4(3) . . ?
O00W Ti11 Ti6 37.5(2) . . ?
O00W Ti11 O00H 89.0(4) . . ?
O00W Ti11 O00K 74.6(3) . . ?
O00W Ti11 O00M 154.4(3) . . ?
O00Y Ti11 Ti6 139.4(3) . . ?
O00Y Ti11 O00H 86.1(4) . . ?
O00Y Ti11 O00K 175.0(4) . . ?
O00Y Ti11 O00M 97.3(3) . . ?
O00Y Ti11 O00W 103.4(4) . . ?
O00Z Ti11 Ti6 104.2(3) . . ?
O00Z Ti11 O00H 166.2(4) . . ?
O00Z Ti11 O00K 90.0(4) . . ?
O00Z Ti11 O00M 88.7(4) . . ?
O00Z Ti11 O00W 104.0(4) . . ?
O00Z Ti11 O00Y 94.9(4) . . ?
Ti3 Ti2 Ti1 70.91(8) . . ?
O00B Ti2 Ti1 35.0(2) . . ?
O00B Ti2 Ti3 36.4(2) . . ?
O00B Ti2 O00P 78.8(3) . . ?
O00G Ti2 Ti1 39.6(2) . . ?
O00G Ti2 Ti3 109.9(2) . . ?
O00G Ti2 O00B 74.5(3) . . ?
O00G Ti2 O00P 88.5(4) . . ?
O00N Ti2 Ti1 108.7(2) . . ?
O00N Ti2 Ti3 38.9(2) . . ?
O00N Ti2 O00B 73.7(3) . . ?
O00N Ti2 O00G 148.3(3) . . ?
O00N Ti2 O00P 85.6(4) . . ?
O00P Ti2 Ti1 82.7(3) . . ?
O00P Ti2 Ti3 71.8(3) . . ?
O011 Ti2 Ti1 103.2(3) . . ?
O011 Ti2 Ti3 113.5(3) . . ?
O011 Ti2 O00B 108.2(4) . . ?
O011 Ti2 O00G 93.7(4) . . ?
O011 Ti2 O00N 95.9(4) . . ?
O011 Ti2 O00P 173.0(4) . . ?
O014 Ti2 Ti1 135.1(4) . . ?
O014 Ti2 Ti3 138.4(3) . . ?
O014 Ti2 O00B 157.7(4) . . ?
O014 Ti2 O00G 98.7(4) . . ?
O014 Ti2 O00N 110.7(4) . . ?
O014 Ti2 O00P 79.8(4) . . ?
O014 Ti2 O011 93.3(4) . . ?
Ti2 Ti3 Ti4 72.69(8) . . ?
O00B Ti3 Ti4 113.3(3) . . ?
O00B Ti3 Ti2 41.4(2) . . ?
O00B Ti3 O00N 77.7(3) . . ?
O00B Ti3 O00Q 149.6(4) . . ?
O00B Ti3 O012 84.2(4) . . ?
O00B Ti3 O013 90.0(4) . . ?
O00N Ti3 Ti4 35.7(2) . . ?
O00N Ti3 Ti2 38.0(2) . . ?
O00N Ti3 O00Q 76.2(3) . . ?
O00N Ti3 O013 82.7(4) . . ?
O00Q Ti3 Ti4 41.7(2) . . ?
O00Q Ti3 Ti2 109.1(2) . . ?
O00Q Ti3 O013 101.7(4) . . ?
O012 Ti3 Ti4 102.6(3) . . ?
O012 Ti3 Ti2 85.2(3) . . ?
O012 Ti3 O00N 101.4(4) . . ?
O012 Ti3 O00Q 86.0(4) . . ?
O012 Ti3 O013 171.9(4) . . ?
O013 Ti3 Ti4 84.8(3) . . ?
O013 Ti3 Ti2 94.0(3) . . ?
O018 Ti3 Ti4 132.2(3) . . ?
O018 Ti3 Ti2 153.4(3) . . ?
O018 Ti3 O00B 112.1(4) . . ?
O018 Ti3 O00N 160.9(4) . . ?
O018 Ti3 O00Q 97.5(4) . . ?
O018 Ti3 O012 96.0(4) . . ?
O018 Ti3 O013 81.1(4) . . ?
Ti7 Ti6 Ti11 71.59(8) . . ?
O00F Ti6 Ti11 111.4(3) . . ?
O00F Ti6 Ti7 41.1(2) . . ?
O00F Ti6 O00K 150.7(4) . . ?
O00F Ti6 O00W 77.4(3) . . ?
O00F Ti6 C2 77.6(5) . . ?
O00F Ti6 O043 82.5(5) . . ?
O00F Ti6 O1A 101.6(8) . . ?
O00K Ti6 Ti11 41.7(3) . . ?
O00K Ti6 Ti7 109.7(3) . . ?
O00K Ti6 O00W 74.9(3) . . ?
O00K Ti6 C2 88.8(5) . . ?
O00K Ti6 O043 99.4(5) . . ?
O00K Ti6 O1A 97.8(8) . . ?
O00W Ti6 Ti11 34.0(2) . . ?
O00W Ti6 Ti7 38.4(2) . . ?
O00W Ti6 C2 81.4(5) . . ?
O00W Ti6 O043 75.1(5) . . ?
O3 Ti6 Ti11 107.2(4) . . ?
O3 Ti6 Ti7 94.4(4) . . ?
O3 Ti6 O00F 92.0(5) . . ?
O3 Ti6 O00K 88.2(5) . . ?
O3 Ti6 O00W 109.3(5) . . ?
O3 Ti6 C2 29.1(5) . . ?
O3 Ti6 O043 172.1(5) . . ?
C2 Ti6 Ti11 88.9(5) . . ?
C2 Ti6 Ti7 67.0(4) . . ?
O02R Ti6 Ti11 125.2(4) . . ?
O02R Ti6 Ti7 143.1(5) . . ?
O02R Ti6 O00F 107.7(5) . . ?
O02R Ti6 O00K 100.0(5) . . ?
O02R Ti6 O00W 141.9(6) . . ?
O02R Ti6 O3 108.3(7) . . ?
O02R Ti6 C2 136.6(7) . . ?
O02R Ti6 O043 68.4(6) . . ?
O02R Ti6 O1A 66.8(9) . . ?
O043 Ti6 Ti11 80.1(3) . . ?
O043 Ti6 Ti7 85.2(4) . . ?
O043 Ti6 C2 152.1(6) . . ?
O1A Ti6 Ti11 135.8(8) . . ?
O1A Ti6 Ti7 127.5(8) . . ?
O1A Ti6 O00W 150.7(8) . . ?
O1A Ti6 O043 134.1(9) . . ?
Ti6 Ti7 Ti13 71.13(8) . . ?
O00F Ti7 Ti13 34.1(2) . . ?
O00F Ti7 Ti6 37.6(2) . . ?
O00F Ti7 O1 82.8(5) . . ?
O00J Ti7 Ti13 40.0(2) . . ?
O00J Ti7 Ti6 109.4(3) . . ?
O00J Ti7 O00F 73.9(3) . . ?
O00J Ti7 O1 89.0(5) . . ?
O00W Ti7 Ti13 110.8(3) . . ?
O00W Ti7 Ti6 41.0(2) . . ?
O00W Ti7 O00F 76.7(3) . . ?
O00W Ti7 O00J 150.3(4) . . ?
O00W Ti7 O1 83.1(5) . . ?
O00W Ti7 O2 104.3(6) . . ?
O1 Ti7 Ti13 87.8(4) . . ?
O1 Ti7 Ti6 71.4(4) . . ?
O01U Ti7 Ti13 112.3(4) . . ?
O01U Ti7 Ti6 128.6(4) . . ?
O01U Ti7 O00F 122.6(5) . . ?
O01U Ti7 O00J 96.6(4) . . ?
O01U Ti7 O00W 102.7(4) . . ?
O01U Ti7 O1 154.6(6) . . ?
O01U Ti7 O2 84.8(7) . . ?
O2 Ti7 Ti13 135.5(6) . . ?
O2 Ti7 Ti6 130.4(6) . . ?
O2 Ti7 O00F 152.1(7) . . ?
O2 Ti7 O00J 99.7(6) . . ?
O2 Ti7 O1 69.8(7) . . ?
Ti1 O00B Ti2 106.5(4) . . ?
Ti3 O00B Ti1 148.8(5) . . ?
Ti3 O00B Ti2 102.2(4) . . ?
C015 O00C Ti13 114.9(9) . . ?
C01G O00D Ti13 115.8(9) . . ?
C01I O00E Ti1 114.2(8) . 2_656 ?
Ti13 O00F Ti6 147.1(5) . . ?
Ti13 O00F Ti7 108.4(4) . . ?
Ti6 O00F Ti7 101.3(4) . . ?
Ti2 O00G Ti1 104.2(4) . . ?
C017 O00G Ti1 126.3(8) . . ?
C017 O00G Ti2 129.3(8) . . ?
C01T O00H Ti11 115.7(7) . . ?
C01T O00I Ti4 114.9(7) . . ?
Ti7 O00J Ti13 102.1(4) . . ?
C01J O00J Ti13 128.8(7) . . ?
C01J O00J Ti7 129.1(7) . . ?
Ti6 O00K Ti11 100.5(4) . . ?
C01S O00K Ti11 131.1(7) . . ?
C01S O00K Ti6 128.2(7) . . ?
C01F O00L Ti13 135.9(8) . . ?
C025 O00M Ti11 116.1(7) . . ?
Ti4 O00N Ti2 145.3(4) . . ?
Ti4 O00N Ti3 107.1(4) . . ?
Ti2 O00N Ti3 103.0(4) . . ?
C023 O00O Ti1 116.1(8) . . ?
C01X O00P Ti2 129.3(10) . . ?
Ti3 O00Q Ti4 99.4(3) . . ?
C01M O00Q Ti4 132.4(7) . . ?
C01M O00Q Ti3 128.1(7) . . ?
C032 O00R Ti4 139.1(9) . . ?
C025 O00S Ti4 116.0(7) . . ?
C02C O00T Ti1 137.0(8) . . ?
C02A O00U Ti13 137.2(9) . . ?
Ti11 O00W Ti6 108.5(4) . . ?
Ti11 O00W Ti7 147.1(5) . . ?
Ti7 O00W Ti6 100.6(4) . . ?
C01V O00X Ti1 141.7(8) . . ?
C02B O00Y Ti11 133.1(8) . . ?
C01E O00Z Ti11 137.3(9) . . ?
C2 O3 Ti6 112.0(12) . . ?
O3 C2 Ti6 39.0(8) . . ?
O3 C2 C4 109.0(16) . . ?
O3 C2 O1 136.5(17) . . ?
C4 C2 Ti6 146.8(13) . . ?
O1 C2 Ti6 98.8(12) . . ?
O1 C2 C4 109.4(17) . . ?
Br5 C4 H4A 107.1 . . ?
Br5 C4 H4B 107.1 . . ?
C2 C4 Br5 121.1(18) . . ?
C2 C4 H4A 107.1 . . ?
C2 C4 H4B 107.1 . . ?
H4A C4 H4B 106.8 . . ?
C2 O1 Ti7 121.7(11) . . ?
C02J O010 Ti4 130.0(8) . . ?
C027 O011 Ti2 134.4(9) . . ?
C01X O012 Ti3 123.6(9) . . ?
C05Y O014 Ti2 152.0(11) . . ?
O00C C015 O00C 128.5(17) 2_656 . ?
O00C C015 C01G 115.8(8) . . ?
O00C C015 C01G 115.8(8) 2_656 . ?
O00G C017 C022 116.6(13) . . ?
C02G C017 O00G 124.4(11) . . ?
C02G C017 C022 119.0(12) . . ?
C01P O018 Ti3 159.4(10) . . ?
C01H C019 H019 121.2 . . ?
C01R C019 H019 121.2 . . ?
C01R C019 C01H 117.5(12) . . ?
C01H O01A C01Q 111.2(10) . . ?
C01J C01B C026 124.7(13) . . ?
C01J C01B C049 117.1(13) . . ?
C049 C01B C026 118.2(14) . . ?
C02H C01E O00Z 119.3(12) . . ?
C02S C01E O00Z 118.6(13) . . ?
C02S C01E C02H 122.1(13) . . ?
O00L C01F C020 126.1(12) . . ?
O00L C01F C024 115.1(10) . . ?
C020 C01F C024 118.8(11) . . ?
O00D C01G O00D 128.6(16) 2_656 . ?
O00D C01G C015 115.7(8) 2_656 . ?
O00D C01G C015 115.7(8) . . ?
C019 C01H O01A 116.7(12) . . ?
C01P C01H C019 118.6(12) . . ?
C01P C01H O01A 124.1(11) . . ?
O00E C01I O00E 127.1(15) . 2_656 ?
O00E C01I C023 116.4(8) 2_656 . ?
O00E C01I C023 116.4(8) . . ?
O00J C01J C01B 120.0(12) . . ?
C01O C01J O00J 119.9(12) . . ?
C01O C01J C01B 119.8(13) . . ?
C01V C01L C029 117.2(13) . . ?
C01V C01L C030 120.9(15) . . ?
C030 C01L C029 121.9(14) . . ?
C01Q C01M O00Q 120.0(11) . . ?
C01Q C01M C021 122.5(12) . . ?
C021 C01M O00Q 117.3(11) . . ?
C01R C01N H01N 119.8 . . ?
C01R C01N C028 120.4(13) . . ?
C028 C01N H01N 119.8 . . ?
C01J C01O C02F 120.3(14) . . ?
C01J C01O C03F 122.7(12) . . ?
C02F C01O C03F 116.9(12) . . ?
O018 C01P C01H 118.9(12) . . ?
O018 C01P C028 117.8(13) . . ?
C01H C01P C028 123.1(12) . . ?
C01M C01Q O01A 123.6(10) . . ?
C01M C01Q C03B 122.3(13) . . ?
C03B C01Q O01A 114.1(12) . . ?
C019 C01R C041 120.5(13) . . ?
C01N C01R C019 122.4(12) . . ?
C01N C01R C041 117.1(13) . . ?
C02D C01S O00K 114.4(12) . . ?
C02I C01S O00K 118.2(12) . . ?
C02I C01S C02D 127.4(13) . . ?
O00H C01T C025 115.6(11) . . ?
O00I C01T O00H 128.0(11) . . ?
O00I C01T C025 116.2(11) . . ?
C02Q O01U Ti7 147.5(10) . . ?
O00X C01V C02T 119.0(12) . . ?
C01L C01V O00X 121.5(13) . . ?
C01L C01V C02T 119.5(14) . . ?
C02B C01W C02Y 125.9(13) . . ?
C02B C01W C04S 114.2(12) . . ?
C02Y C01W C04S 119.9(12) . . ?
O00P C01X C051 114.5(14) . . ?
O012 C01X O00P 128.0(14) . . ?
O012 C01X C051 116.3(14) . . ?
C02K C01Y C03F 115.3(12) . . ?
C02Q C01Y C02K 119.9(13) . . ?
C02Q C01Y C03F 124.7(12) . . ?
C02Q C01Z C02Y 124.7(12) . . ?
C02Q C01Z C03Y 115.1(13) . . ?
C03Y C01Z C02Y 119.9(13) . . ?
C01F C020 C02U 120.7(14) . . ?
C01F C020 C03S 120.7(13) . . ?
C02U C020 C03S 117.8(13) . . ?
C01M C021 C02M 115.2(12) . . ?
C01M C021 C02P 128.2(12) . . ?
C02M C021 C02P 116.1(12) . . ?
C017 C022 C04O 120.0(12) . . ?
C044 C022 C017 122.1(15) . . ?
C044 C022 C04O 117.9(13) . . ?
O00O C023 O00O 129.5(15) 2_656 . ?
O00O C023 C01I 115.3(8) 2_656 . ?
O00O C023 C01I 115.3(8) . . ?
C02E C024 C01F 117.8(12) . . ?
C02E C024 C03M 124.0(13) . . ?
C03M C024 C01F 118.0(11) . . ?
O00M C025 C01T 115.0(11) . . ?
O00S C025 O00M 129.5(11) . . ?
O00S C025 C01T 115.5(12) . . ?
C01B C026 H02A 109.6 . . ?
C01B C026 H02B 109.6 . . ?
C01B C026 C02V 110.4(13) . . ?
H02A C026 H02B 108.1 . . ?
C02V C026 H02A 109.6 . . ?
C02V C026 H02B 109.6 . . ?
O011 C027 C03H 118.2(14) . . ?
O011 C027 C03J 120.4(13) . . ?
C03H C027 C03J 121.3(13) . . ?
C01N C028 C048 122.4(13) . . ?
C01P C028 C01N 117.4(13) . . ?
C01P C028 C048 120.1(12) . . ?
C01L C029 H02C 109.8 . . ?
C01L C029 H02D 109.8 . . ?
H02C C029 H02D 108.2 . . ?
C02G C029 C01L 109.5(11) . . ?
C02G C029 H02C 109.8 . . ?
C02G C029 H02D 109.8 . . ?
O00U C02A C03R 118.4(12) . . ?
C02V C02A O00U 120.1(13) . . ?
C02V C02A C03R 121.3(14) . . ?
C01W C02B O00Y 113.4(11) . . ?
C01W C02B C03T 126.9(13) . . ?
C03T C02B O00Y 119.6(11) . . ?
O00T C02C C034 114.5(12) . . ?
C03K C02C O00T 122.1(12) . . ?
C03K C02C C034 123.2(12) . . ?
C01S C02D C040 126.8(13) . . ?
C01S C02D C047 114.2(14) . . ?
C047 C02D C040 118.9(13) . . ?
C024 C02E H02E 119.8 . . ?
C024 C02E C04R 120.4(14) . . ?
C04R C02E H02E 119.8 . . ?
C01O C02F H02F 120.3 . . ?
C054 C02F C01O 119.4(14) . . ?
C054 C02F H02F 120.3 . . ?
C017 C02G C029 121.2(12) . . ?
C017 C02G C03N 119.7(13) . . ?
C03N C02G C029 118.5(13) . . ?
C01E C02H C037 122.5(12) . . ?
C01E C02H C03Z 119.9(14) . . ?
C03Z C02H C037 116.4(13) . . ?
C01S C02I C03V 128.5(14) . . ?
C01S C02I C04Y 115.2(14) . . ?
C04Y C02I C03V 116.3(15) . . ?
O010 C02J C035 114.3(11) . . ?
O010 C02J C03O 124.2(12) . . ?
C03O C02J C035 121.3(12) . . ?
C01Y C02K H02K 120.2 . . ?
C03I C02K C01Y 119.5(13) . . ?
C03I C02K H02K 120.2 . . ?
C021 C02M H02M 117.4 . . ?
C04F C02M C021 125.1(13) . . ?
C04F C02M H02M 117.4 . . ?
H02G C02N H02H 106.4 . . ?
C02T C02N H02G 106.3 . . ?
C02T C02N H02H 106.3 . . ?
C02T C02N C03K 124.1(13) . . ?
C03K C02N H02G 106.3 . . ?
C03K C02N H02H 106.3 . . ?
C02V C02O H02O 119.6 . . ?
C04 C02O H02O 119.6 . . ?
C04 C02O C02V 120.9(15) . . ?
C021 C02P H02I 109.4 . . ?
C021 C02P H02J 109.4 . . ?
C021 C02P C03G 111.4(12) . . ?
H02I C02P H02J 108.0 . . ?
C03G C02P H02I 109.4 . . ?
C03G C02P H02J 109.4 . . ?
C01Y C02Q O01U 117.8(12) . . ?
C01Y C02Q C01Z 126.3(13) . . ?
C01Z C02Q O01U 115.7(12) . . ?
C031 O02R Ti6 164.3(12) . . ?
C01E C02S C03P 120.4(15) . . ?
C01E C02S C03V 119.9(13) . . ?
C03P C02S C03V 119.7(13) . . ?
C01V C02T C02N 122.3(13) . . ?
C02W C02T C01V 116.9(14) . . ?
C02W C02T C02N 120.2(14) . . ?
C020 C02U H02U 120.0 . . ?
C04R C02U C020 120.1(15) . . ?
C04R C02U H02U 120.0 . . ?
C02A C02V C026 119.3(14) . . ?
C02A C02V C02O 120.2(15) . . ?
C02O C02V C026 120.2(14) . . ?
C02T C02W H02W 116.5 . . ?
C038 C02W C02T 126.9(16) . . ?
C038 C02W H02W 116.5 . . ?
H02L C02X H02N 107.2 . . ?
C035 C02X H02L 108.0 . . ?
C035 C02X H02N 108.0 . . ?
C03J C02X H02L 108.0 . . ?
C03J C02X H02N 108.0 . . ?
C03J C02X C035 117.4(13) . . ?
C01W C02Y C01Z 121.7(13) . . ?
C01W C02Y H02P 106.9 . . ?
C01W C02Y H02Q 106.9 . . ?
C01Z C02Y H02P 106.9 . . ?
C01Z C02Y H02Q 106.9 . . ?
H02P C02Y H02Q 106.7 . . ?
H02R C02Z H02S 109.5 . . ?
H02R C02Z H02T 109.5 . . ?
H02S C02Z H02T 109.5 . . ?
C04J C02Z H02R 109.5 . . ?
C04J C02Z H02S 109.5 . . ?
C04J C02Z H02T 109.5 . . ?
C01L C030 H030 119.5 . . ?
C01L C030 C038 121.1(15) . . ?
C038 C030 H030 119.5 . . ?
O02R C031 C039 118.9(13) . . ?
O02R C031 C03D 118.8(15) . . ?
C03D C031 C039 122.3(14) . . ?
O00R C032 C03G 116.4(13) . . ?
O00R C032 C04B 121.8(12) . . ?
C03G C032 C04B 121.6(13) . . ?
C02C C034 C048 123.1(11) . . ?
C04E C034 C02C 118.7(13) . . ?
C04E C034 C048 118.0(12) . . ?
C02J C035 C02X 119.6(12) . . ?
C03U C035 C02J 117.1(12) . . ?
C03U C035 C02X 123.3(13) . . ?
C03D C036 H036 119.8 . . ?
C03D C036 C04G 120.3(14) . . ?
C04G C036 H036 119.8 . . ?
C02H C037 H03A 108.1 . . ?
C02H C037 H03B 108.1 . . ?
H03A C037 H03B 107.3 . . ?
C03T C037 C02H 116.8(13) . . ?
C03T C037 H03A 108.1 . . ?
C03T C037 H03B 108.1 . . ?
C02W C038 C030 114.6(15) . . ?
C02W C038 C41 123.3(16) . . ?
C030 C038 C41 122.0(15) . . ?
C031 C039 C040 119.3(13) . . ?
C042 C039 C031 113.7(14) . . ?
C042 C039 C040 126.6(15) . . ?
C03E C03A C04C 115.9(12) . . ?
C03E C03A C35 125.0(14) . . ?
C04C C03A C35 118.6(14) . . ?
C01Q C03B H03C 121.1 . . ?
C01Q C03B C04F 117.8(14) . . ?
C04F C03B H03C 121.1 . . ?
C031 C03D C03M 119.9(13) . . ?
C036 C03D C031 116.3(15) . . ?
C036 C03D C03M 123.8(14) . . ?
C03A C03E H03E 116.9 . . ?
C03A C03E C03H 126.2(15) . . ?
C03H C03E H03E 116.9 . . ?
C01O C03F C01Y 116.3(10) . . ?
C01O C03F H03D 108.2 . . ?
C01O C03F H03F 108.2 . . ?
C01Y C03F H03D 108.2 . . ?
C01Y C03F H03F 108.2 . . ?
H03D C03F H03F 107.4 . . ?
C032 C03G C02P 117.6(13) . . ?
C045 C03G C02P 124.9(13) . . ?
C045 C03G C032 117.5(14) . . ?
C027 C03H C04O 120.5(13) . . ?
C03E C03H C027 115.9(15) . . ?
C03E C03H C04O 123.5(15) . . ?
C02K C03I C03Y 115.9(13) . . ?
C02K C03I C40 119.1(14) . . ?
C03Y C03I C40 124.8(14) . . ?
C027 C03J C02X 122.2(12) . . ?
C04C C03J C027 118.0(14) . . ?
C04C C03J C02X 119.8(14) . . ?
C02C C03K C02N 124.6(12) . . ?
C04U C03K C02C 117.8(13) . . ?
C04U C03K C02N 117.5(14) . . ?
C03T C03L H03L 120.7 . . ?
C04L C03L H03L 120.7 . . ?
C04L C03L C03T 118.6(13) . . ?
C024 C03M H03G 107.7 . . ?
C024 C03M H03H 107.7 . . ?
C03D C03M C024 118.6(14) . . ?
C03D C03M H03G 107.7 . . ?
C03D C03M H03H 107.7 . . ?
H03G C03M H03H 107.1 . . ?
C02G C03N H03N 119.0 . . ?
C04P C03N C02G 122.0(16) . . ?
C04P C03N H03N 119.0 . . ?
C02J C03O C04Q 121.8(12) . . ?
C04W C03O C02J 116.8(14) . . ?
C04W C03O C04Q 121.1(13) . . ?
C02S C03P H03P 118.9 . . ?
C03X C03P C02S 122.2(16) . . ?
C03X C03P H03P 118.9 . . ?
C04B C03Q H03Q 118.7 . . ?
C04B C03Q C04D 122.6(15) . . ?
C04D C03Q H03Q 118.7 . . ?
C02A C03R C03S 122.3(13) . . ?
C04H C03R C02A 116.2(14) . . ?
C04H C03R C03S 121.0(15) . . ?
C020 C03S H03I 106.1 . . ?
C020 C03S H03J 106.1 . . ?
C03R C03S C020 125.0(14) . . ?
C03R C03S H03I 106.1 . . ?
C03R C03S H03J 106.1 . . ?
H03I C03S H03J 106.3 . . ?
C02B C03T C037 123.5(13) . . ?
C02B C03T C03L 118.4(13) . . ?
C03L C03T C037 116.6(12) . . ?
C035 C03U H03U 119.0 . . ?
C035 C03U C04N 122.1(14) . . ?
C04N C03U H03U 119.0 . . ?
C02I C03V C02S 111.9(12) . . ?
C02I C03V H03K 109.2 . . ?
C02I C03V H03M 109.2 . . ?
C02S C03V H03K 109.2 . . ?
C02S C03V H03M 109.2 . . ?
H03K C03V H03M 107.9 . . ?
C03P C03X C03Z 116.6(15) . . ?
C03P C03X C060 126.2(17) . . ?
C03Z C03X C060 117.0(17) . . ?
C01Z C03Y C03I 123.0(13) . . ?
C01Z C03Y H03Y 118.5 . . ?
C03I C03Y H03Y 118.5 . . ?
C02H C03Z C03X 118.7(15) . . ?
C02H C03Z H03Z 120.7 . . ?
C03X C03Z H03Z 120.7 . . ?
C02D C040 H04A 109.5 . . ?
C02D C040 H04B 109.5 . . ?
C039 C040 C02D 110.9(12) . . ?
C039 C040 H04A 109.5 . . ?
C039 C040 H04B 109.5 . . ?
H04A C040 H04B 108.0 . . ?
C01R C041 C11 105.3(13) . . ?
C46 C041 C01R 112.7(13) . . ?
C46 C041 C11 110.1(16) . . ?
C10 C041 C01R 111.9(12) . . ?
C10 C041 C46 112.0(15) . . ?
C10 C041 C11 104.3(17) . . ?
C039 C042 H042 115.8 . . ?
C04G C042 C039 128.4(18) . . ?
C04G C042 H042 115.8 . . ?
C022 C044 H044 120.4 . . ?
C022 C044 C04P 119.2(15) . . ?
C04P C044 H044 120.4 . . ?
C03G C045 H045 117.8 . . ?
C03G C045 C04D 124.4(15) . . ?
C04D C045 H045 117.8 . . ?
C041 C46 H46A 109.5 . . ?
C041 C46 H46B 109.5 . . ?
C041 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C02D C047 H047 117.9 . . ?
C04X C047 C02D 124.1(15) . . ?
C04X C047 H047 117.9 . . ?
C028 C048 C034 118.8(11) . . ?
C028 C048 H04C 107.6 . . ?
C028 C048 H04D 107.6 . . ?
C034 C048 H04C 107.6 . . ?
C034 C048 H04D 107.6 . . ?
H04C C048 H04D 107.1 . . ?
C01B C049 H049 119.4 . . ?
C054 C049 C01B 121.1(15) . . ?
C054 C049 H049 119.4 . . ?
C032 C04B C04Q 120.9(12) . . ?
C03Q C04B C032 117.6(15) . . ?
C03Q C04B C04Q 120.9(14) . . ?
C03A C04C H04E 118.7 . . ?
C03J C04C C03A 122.5(15) . . ?
C03J C04C H04E 118.7 . . ?
C03Q C04D C05P 122.0(14) . . ?
C045 C04D C03Q 115.1(13) . . ?
C045 C04D C05P 122.5(15) . . ?
C034 C04E H04F 118.9 . . ?
C050 C04E C034 122.2(14) . . ?
C050 C04E H04F 118.9 . . ?
C02M C04F C03B 117.0(12) . . ?
C02M C04F C04J 122.7(14) . . ?
C03B C04F C04J 120.4(14) . . ?
C036 C04G C47 114.9(16) . . ?
C042 C04G C036 118.1(16) . . ?
C042 C04G C47 126.2(19) . . ?
C03R C04H H04H 118.8 . . ?
C03R C04H C04 122.4(16) . . ?
C04 C04H H04H 118.8 . . ?
C05G C04I C04N 110.0(14) . . ?
C05G C04I C06G 106.4(17) . . ?
C59 C04I C04N 110.3(15) . . ?
C59 C04I C05G 110(2) . . ?
C59 C04I C06G 116.5(18) . . ?
C06G C04I C04N 103.7(17) . . ?
C04F C04J C02Z 110.6(13) . . ?
C04F C04J C36 105.5(13) . . ?
C06E C04J C02Z 106.3(14) . . ?
C06E C04J C04F 110.8(14) . . ?
C06E C04J C36 115.2(17) . . ?
C36 C04J C02Z 108.4(15) . . ?
C03L C04L C38 115.0(15) . . ?
C04S C04L C03L 120.1(14) . . ?
C04S C04L C38 124.9(16) . . ?
C03U C04N C04I 121.3(15) . . ?
C03U C04N C04W 117.8(14) . . ?
C04W C04N C04I 120.8(16) . . ?
C022 C04O H04G 108.3 . . ?
C022 C04O H04I 108.3 . . ?
C03H C04O C022 115.9(12) . . ?
C03H C04O H04G 108.3 . . ?
C03H C04O H04I 108.3 . . ?
H04G C04O H04I 107.4 . . ?
C03N C04P C044 118.0(14) . . ?
C03N C04P C7 121.0(19) . . ?
C044 C04P C7 121.1(17) . . ?
C03O C04Q C04B 121.9(14) . . ?
C03O C04Q H04J 106.9 . . ?
C03O C04Q H04K 106.9 . . ?
C04B C04Q H04J 106.9 . . ?
C04B C04Q H04K 106.9 . . ?
H04J C04Q H04K 106.7 . . ?
C02E C04R C05J 120.7(15) . . ?
C02U C04R C02E 122.2(14) . . ?
C02U C04R C05J 117.0(15) . . ?
C01W C04S H04S 119.5 . . ?
C04L C04S C01W 121.1(14) . . ?
C04L C04S H04S 119.5 . . ?
H45A C45 H45B 109.4 . . ?
H45A C45 H45C 109.4 . . ?
H45B C45 H45C 109.5 . . ?
C40 C45 H45A 110.1 . . ?
C40 C45 H45B 105.3 . . ?
C40 C45 H45C 113.0 . . ?
C03K C04U H04U 118.7 . . ?
C03K C04U C050 122.6(15) . . ?
C050 C04U H04U 118.7 . . ?
C03O C04W C04N 123.9(15) . . ?
C03O C04W H04W 118.1 . . ?
C04N C04W H04W 118.1 . . ?
C047 C04X C04Y 115.2(14) . . ?
C047 C04X C37 119.0(17) . . ?
C04Y C04X C37 123.6(17) . . ?
C02I C04Y H04Y 118.2 . . ?
C04X C04Y C02I 123.7(16) . . ?
C04X C04Y H04Y 118.2 . . ?
C04E C050 C04U 114.7(13) . . ?
C04E C050 C27 125.4(16) . . ?
C04U C050 C27 119.9(15) . . ?
Br2 C051 H05A 110.2 . . ?
Br2 C051 H05B 110.2 . . ?
Br2A C051 H05C 109.2 . . ?
Br2A C051 H05D 109.2 . . ?
C01X C051 Br2 107.7(11) . . ?
C01X C051 Br2A 112.2(12) . . ?
C01X C051 H05A 110.2 . . ?
C01X C051 H05B 110.2 . . ?
C01X C051 H05C 109.2 . . ?
C01X C051 H05D 109.2 . . ?
H05A C051 H05B 108.5 . . ?
H05C C051 H05D 107.9 . . ?
C02F C054 C58 119.7(16) . . ?
C049 C054 C02F 122.1(14) . . ?
C049 C054 C58 117.9(17) . . ?
H05E C055 H05F 109.5 . . ?
H05E C055 H05G 109.5 . . ?
H05F C055 H05G 109.5 . . ?
C05J C055 H05E 109.5 . . ?
C05J C055 H05F 109.5 . . ?
C05J C055 H05G 109.5 . . ?
C038 C41 C12 107.3(16) . . ?
C038 C41 C14 116.8(17) . . ?
C038 C41 C43 95(2) . . ?
C14 C41 C12 104.2(13) . . ?
C15 C41 C038 113.7(17) . . ?
C15 C41 C12 105.4(14) . . ?
C15 C41 C14 108.4(14) . . ?
C39 C41 C038 111(3) . . ?
C39 C41 C43 111.3(18) . . ?
C39 C41 C33 114.1(19) . . ?
C33 C41 C038 114(2) . . ?
C33 C41 C43 110.1(19) . . ?
C041 C10 H10A 109.5 . . ?
C041 C10 H10B 109.5 . . ?
C041 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H05H C059 H05I 109.5 . . ?
H05H C059 H05J 109.5 . . ?
H05I C059 H05J 109.5 . . ?
C05P C059 H05H 109.5 . . ?
C05P C059 H05I 109.5 . . ?
C05P C059 H05J 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C05J C60 H60A 109.5 . . ?
C05J C60 H60B 109.5 . . ?
C05J C60 H60C 109.5 . . ?
H05K C05B H05L 109.5 . . ?
H05K C05B H05M 109.5 . . ?
H05L C05B H05M 109.5 . . ?
C05Y C05B H05K 109.5 . . ?
C05Y C05B H05L 109.5 . . ?
C05Y C05B H05M 109.5 . . ?
H05N C05C H05O 109.5 . . ?
H05N C05C H05P 109.5 . . ?
H05O C05C H05P 109.5 . . ?
C05Y C05C H05N 109.5 . . ?
C05Y C05C H05O 109.5 . . ?
C05Y C05C H05P 109.5 . . ?
C41 C12 H12A 109.5 . . ?
C41 C12 H12B 109.5 . . ?
C41 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H05Q C05E H05R 109.4 . . ?
H05Q C05E H05S 109.4 . . ?
H05R C05E H05S 109.5 . . ?
C05J C05E H05Q 110.0 . . ?
C05J C05E H05R 110.1 . . ?
C05J C05E H05S 108.3 . . ?
C04I C05G H05T 109.5 . . ?
C04I C05G H05U 109.5 . . ?
C04I C05G H05V 109.5 . . ?
H05T C05G H05U 109.5 . . ?
H05T C05G H05V 109.5 . . ?
H05U C05G H05V 109.5 . . ?
C03I C40 C20 111.1(15) . . ?
C03I C40 C42 105.5(18) . . ?
C45 C40 C03I 114.3(14) . . ?
C45 C40 C20 112.8(19) . . ?
C45 C40 C42 110.5(17) . . ?
C42 C40 C20 101.6(16) . . ?
C04R C05J C055 108.1(13) . . ?
C04R C05J C05E 109.8(16) . . ?
C055 C05J C05E 109.9(16) . . ?
C60 C05J C04R 113.0(15) . . ?
C60 C05J C055 113.5(18) . . ?
C60 C05J C05E 102.4(16) . . ?
H13A C13 H13B 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C13 H13A 113.8 . . ?
C27 C13 H13B 112.0 . . ?
C27 C13 H13C 102.4 . . ?
C40 C20 H20A 109.7 . . ?
C40 C20 H20B 109.5 . . ?
C40 C20 H20C 109.2 . . ?
H20A C20 H20B 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C059 C05P C04D 107.9(16) . . ?
C059 C05P C05W 118(2) . . ?
C059 C05P C29 111(2) . . ?
C05W C05P C04D 103.2(17) . . ?
C29 C05P C04D 110.7(16) . . ?
C29 C05P C05W 106.1(18) . . ?
C04P C7 C51 101(2) . . ?
C04P C7 C53 113(2) . . ?
C19 C7 C04P 123(2) . . ?
C19 C7 C51 103(2) . . ?
C19 C7 C54 109.5(19) . . ?
C54 C7 C04P 117(2) . . ?
C54 C7 C51 99(2) . . ?
C52 C7 C04P 110(2) . . ?
C52 C7 C53 101.5(19) . . ?
C52 C7 C26 110(2) . . ?
C26 C7 C04P 117(2) . . ?
C26 C7 C53 103.4(19) . . ?
C41 C14 H14A 109.5 . . ?
C41 C14 H14B 109.5 . . ?
C41 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C05P C05W H05W 109.5 . . ?
C05P C05W H05X 109.5 . . ?
C05P C05W H05Y 109.5 . . ?
H05W C05W H05X 109.5 . . ?
H05W C05W H05Y 109.5 . . ?
H05X C05W H05Y 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C28 H28A 109.5 . . ?
C37 C28 H28B 109.5 . . ?
C37 C28 H28C 109.5 . . ?
O014 C05Y C05B 109.2(17) . . ?
O014 C05Y C05C 110.9(16) . . ?
O014 C05Y H05Z 106.3 . . ?
C05B C05Y H05Z 106.3 . . ?
C05C C05Y C05B 117.2(16) . . ?
C05C C05Y H05Z 106.3 . . ?
C03X C060 C06C 106.2(16) . . ?
C03X C060 C69 109.3(17) . . ?
C21 C060 C03X 114.9(18) . . ?
C21 C060 C06C 106(2) . . ?
C21 C060 C69 122.1(19) . . ?
C69 C060 C06C 95.3(18) . . ?
C40 C42 H42A 108.6 . . ?
C40 C42 H42B 112.3 . . ?
C40 C42 H42C 107.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.4 . . ?
H42B C42 H42C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C47 C56 H56A 103.4 . . ?
C47 C56 H56B 110.8 . . ?
C47 C56 H56C 114.0 . . ?
C04I C59 H59A 109.5 . . ?
C04I C59 H59B 109.5 . . ?
C04I C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C16 H16A 108.7 . . ?
C27 C16 H16B 106.2 . . ?
C27 C16 H16C 113.4 . . ?
C041 C11 H11A 109.5 . . ?
C041 C11 H11B 109.5 . . ?
C041 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C060 C06C H06A 109.5 . . ?
C060 C06C H06B 109.5 . . ?
C060 C06C H06C 109.5 . . ?
H06A C06C H06B 109.5 . . ?
H06A C06C H06C 109.5 . . ?
H06B C06C H06C 109.5 . . ?
C04L C38 C17 111.8(16) . . ?
C04L C38 C63 107(2) . . ?
C17 C38 C63 105(2) . . ?
C34 C38 C04L 118.6(17) . . ?
C34 C38 C17 120(2) . . ?
C34 C38 C63 89(2) . . ?
C04J C06E H06D 109.5 . . ?
C04J C06E H06E 109.5 . . ?
C04J C06E H06F 109.5 . . ?
H06D C06E H06E 109.5 . . ?
H06D C06E H06F 109.5 . . ?
H06E C06E H06F 109.5 . . ?
C050 C27 C16 109.3(18) . . ?
C050 C27 C23 108(2) . . ?
C13 C27 C050 109.5(18) . . ?
C13 C27 C16 119(2) . . ?
C13 C27 C23 105(2) . . ?
C16 C27 C23 105.9(15) . . ?
C04I C06G H06G 109.5 . . ?
C04I C06G H06H 109.5 . . ?
C04I C06G H06I 109.5 . . ?
H06G C06G H06H 109.5 . . ?
H06G C06G H06I 109.5 . . ?
H06H C06G H06I 109.5 . . ?
C04X C37 C28 110(2) . . ?
C04X C37 C49 115(2) . . ?
C9 C37 C04X 125.2(17) . . ?
C9 C37 C28 105.8(17) . . ?
C9 C37 C49 100.1(14) . . ?
C49 C37 C28 96.6(9) . . ?
C38 C17 H17A 114.9 . . ?
C38 C17 H17B 103.3 . . ?
C38 C17 H17C 110.1 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.4 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C47 C57 H57A 109.5 . . ?
C47 C57 H57B 109.5 . . ?
C47 C57 H57C 109.5 . . ?
C41 C15 H15A 109.5 . . ?
C41 C15 H15B 109.5 . . ?
C41 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C9 H9A 109.5 . . ?
C37 C9 H9B 109.5 . . ?
C37 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C23 H23A 109.5 . . ?
C27 C23 H23B 109.5 . . ?
C27 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C37 C49 H49A 105.4 . . ?
C37 C49 H49B 110.9 . . ?
C37 C49 H49C 112.1 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.4 . . ?
H49B C49 H49C 109.5 . . ?
C054 C58 C30 118.8(17) . . ?
C8 C58 C054 121.4(17) . . ?
C8 C58 C30 96.0(8) . . ?
C8 C58 C44 97.7(9) . . ?
C44 C58 C054 120.8(15) . . ?
C44 C58 C30 96.5(9) . . ?
C58 C30 H30A 109.5 . . ?
C58 C30 H30B 109.5 . . ?
C58 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C58 C8 H8A 103.2 . . ?
C58 C8 H8B 109.4 . . ?
C58 C8 H8C 115.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.4 . . ?
C58 C44 H44A 109.5 . . ?
C58 C44 H44B 109.5 . . ?
C58 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C060 C21 H21A 109.5 . . ?
C060 C21 H21B 109.5 . . ?
C060 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C05P C29 H29A 106.3 . . ?
C05P C29 H29B 112.8 . . ?
C05P C29 H29C 109.3 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C19 H19A 110.0 . . ?
C7 C19 H19B 110.0 . . ?
C7 C19 H19C 108.3 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C51 H51A 109.5 . . ?
C7 C51 H51B 109.5 . . ?
C7 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C39 H39A 104.0 . . ?
C41 C39 H39B 111.4 . . ?
C41 C39 H39C 112.8 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C33 H33A 109.5 . . ?
C41 C33 H33B 109.5 . . ?
C41 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C38 C34 H34A 109.5 . . ?
C38 C34 H34B 109.5 . . ?
C38 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 C54 H54A 113.5 . . ?
C7 C54 H54B 105.2 . . ?
C7 C54 H54C 109.6 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C060 C69 H69A 109.5 . . ?
C060 C69 H69B 109.5 . . ?
C060 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C5 O2 Ti7 140.0(19) . . ?
C7 C53 H53A 109.5 . . ?
C7 C53 H53B 109.5 . . ?
C7 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C7 C52 H52A 109.5 . . ?
C7 C52 H52B 109.5 . . ?
C7 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C7 C26 H26A 111.9 . . ?
C7 C26 H26B 102.7 . . ?
C7 C26 H26C 113.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C02O C04 C04H 119.0(16) . . ?
C02O C04 C48 119.4(14) . . ?
C04H C04 C48 121.6(14) . . ?
C25 C48 C04 114.6(19) . . ?
C25 C48 C18 104.9(15) . . ?
C25 C48 C62 104.3(16) . . ?
C18 C48 C04 113.5(14) . . ?
C18 C48 C62 105.2(19) . . ?
C62 C48 C04 113.4(13) . . ?
C24 C48 C04 119(3) . . ?
C24 C48 C6 100.8(15) . . ?
C24 C48 C32 100.9(16) . . ?
C6 C48 C04 114(2) . . ?
C32 C48 C04 118(2) . . ?
C32 C48 C6 102(2) . . ?
C48 C25 H25A 109.5 . . ?
C48 C25 H25B 109.5 . . ?
C48 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C48 C18 H18A 109.5 . . ?
C48 C18 H18B 109.5 . . ?
C48 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C48 C62 H62A 109.5 . . ?
C48 C62 H62B 109.5 . . ?
C48 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C48 C24 H24A 108.1 . . ?
C48 C24 H24B 106.3 . . ?
C48 C24 H24C 114.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.4 . . ?
C48 C6 H6A 108.4 . . ?
C48 C6 H6B 108.7 . . ?
C48 C6 H6C 111.3 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C48 C32 H32A 111.6 . . ?
C48 C32 H32B 107.5 . . ?
C48 C32 H32C 109.3 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C04G C47 C57 106.1(18) . . ?
C56 C47 C04G 113.7(19) . . ?
C56 C47 C57 101.3(18) . . ?
C50 C47 C04G 110.5(19) . . ?
C50 C47 C56 121(2) . . ?
C50 C47 C57 101.8(19) . . ?
C03A C35 C61 113.3(10) . . ?
C03A C35 C31A 98.5(14) . . ?
C31 C35 C03A 109.9(9) . . ?
C31 C35 C61 105.3(6) . . ?
C22 C35 C03A 113.0(9) . . ?
C22 C35 C31 108.1(6) . . ?
C22 C35 C61 106.8(6) . . ?
C61A C35 C03A 109.6(17) . . ?
C61A C35 C31A 99(3) . . ?
C22A C35 C03A 120.9(18) . . ?
C22A C35 C61A 126(2) . . ?
C22A C35 C31A 93(2) . . ?
C04J C36 H36A 109.5 . . ?
C04J C36 H36B 109.5 . . ?
C04J C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C31 H31A 109.2 . . ?
C35 C31 H31B 109.5 . . ?
C35 C31 H31C 109.8 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C61 H61A 109.1 . . ?
C35 C61 H61B 108.1 . . ?
C35 C61 H61C 111.2 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C35 C22 H22A 109.5 . . ?
C35 C22 H22B 109.5 . . ?
C35 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C38 C63 H63A 106.8 . . ?
C38 C63 H63B 110.6 . . ?
C38 C63 H63C 110.8 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O2 C5 H5 98.2 . . ?
C1 C5 O2 114(2) . . ?
C1 C5 H5 98.2 . . ?
C1 C5 C3 113.0(12) . . ?
C3 C5 O2 126(3) . . ?
C3 C5 H5 98.2 . . ?
C5 C1 H1A 122.7 . . ?
C5 C1 H1B 83.5 . . ?
C5 C1 H1C 118.1 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C3 H3A 113.5 . . ?
C5 C3 H3B 108.6 . . ?
C5 C3 H3C 106.3 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.4 . . ?
C2A O1A Ti6 160.8(18) . . ?
O1A C2A H2A 102.5 . . ?
O1A C2A C1A 94.9(10) . . ?
O1A C2A C3A 123(3) . . ?
C1A C2A H2A 102.5 . . ?
C3A C2A H2A 102.5 . . ?
C3A C2A C1A 128(3) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C3A H3AA 98.6 . . ?
C2A C3A H3AB 114.2 . . ?
C2A C3A H3AC 115.0 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C35 C61A H61D 107.6 . . ?
C35 C61A H61E 105.7 . . ?
C35 C61A H61F 115.0 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.4 . . ?
C35 C31A H31D 105.1 . . ?
C35 C31A H31E 115.4 . . ?
C35 C31A H31F 107.7 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C35 C22A H22D 107.0 . . ?
C35 C22A H22E 113.9 . . ?
C35 C22A H22F 107.4 . . ?
H22D C22A H22E 109.4 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti2 O011 C027 120.4(13) . . . . ?
Ti1 Ti2 O014 C05Y 40(3) . . . . ?
Ti1 O00E C01I O00E -179.9(6) 2_656 . . 2_656 ?
Ti1 O00E C01I C023 0.1(6) 2_656 . . . ?
Ti1 O00G C017 C022 -106.9(12) . . . . ?
Ti1 O00G C017 C02G 76.0(16) . . . . ?
Ti1 O00O C023 O00O -177.0(6) . . . 2_656 ?
Ti1 O00O C023 C01I 3.0(6) . . . . ?
Ti1 O00T C02C C034 -124.4(12) . . . . ?
Ti1 O00T C02C C03K 60.3(19) . . . . ?
Ti1 O00X C01V C01L -101.2(15) . . . . ?
Ti1 O00X C01V C02T 79.4(16) . . . . ?
Ti13 Ti7 O01U C02Q 106.4(16) . . . . ?
Ti13 O00C C015 O00C 178.6(6) . . . 2_656 ?
Ti13 O00C C015 C01G -1.4(6) . . . . ?
Ti13 O00D C01G O00D -177.9(6) . . . 2_656 ?
Ti13 O00D C01G C015 2.1(6) . . . . ?
Ti13 O00J C01J C01B 80.2(14) . . . . ?
Ti13 O00J C01J C01O -106.2(12) . . . . ?
Ti13 O00L C01F C020 57.4(19) . . . . ?
Ti13 O00L C01F C024 -124.3(11) . . . . ?
Ti13 O00U C02A C02V -105.1(16) . . . . ?
Ti13 O00U C02A C03R 80.2(17) . . . . ?
Ti4 Ti3 O00B Ti1 -168.6(8) . . . . ?
Ti4 Ti3 O00B Ti2 -11.8(4) . . . . ?
Ti4 Ti3 O018 C01P -33(3) . . . . ?
Ti4 O00I C01T O00H -178.9(10) . . . . ?
Ti4 O00I C01T C025 -3.9(12) . . . . ?
Ti4 O00Q C01M C01Q -110.3(13) . . . . ?
Ti4 O00Q C01M C021 65.4(15) . . . . ?
Ti4 O00R C032 C03G -101.1(15) . . . . ?
Ti4 O00R C032 C04B 75.4(18) . . . . ?
Ti4 O00S C025 O00M -178.7(10) . . . . ?
Ti4 O00S C025 C01T 0.1(12) . . . . ?
Ti4 O010 C02J C035 -115.5(12) . . . . ?
Ti4 O010 C02J C03O 69.5(19) . . . . ?
Ti11 Ti6 O3 C2 53.4(13) . . . . ?
Ti11 Ti6 O02R C031 57(5) . . . . ?
Ti11 O00H C01T O00I 177.2(9) . . . . ?
Ti11 O00H C01T C025 2.1(12) . . . . ?
Ti11 O00K C01S C02D -108.7(12) . . . . ?
Ti11 O00K C01S C02I 70.5(16) . . . . ?
Ti11 O00M C025 O00S -179.3(10) . . . . ?
Ti11 O00M C025 C01T 1.9(12) . . . . ?
Ti11 O00Y C02B C01W -117.1(13) . . . . ?
Ti11 O00Y C02B C03T 60.6(18) . . . . ?
Ti11 O00Z C01E C02H 77.6(17) . . . . ?
Ti11 O00Z C01E C02S -100.1(16) . . . . ?
Ti2 Ti1 O00T C02C 91.4(12) . . . . ?
Ti2 Ti1 O00X C01V 122.1(13) . . . . ?
Ti2 Ti3 O00B Ti1 -156.8(11) . . . . ?
Ti2 Ti3 O018 C01P 122(2) . . . . ?
Ti2 O00G C017 C022 79.8(13) . . . . ?
Ti2 O00G C017 C02G -97.2(16) . . . . ?
Ti2 O00P C01X O012 9(2) . . . . ?
Ti2 O00P C01X C051 -157.7(11) . . . . ?
Ti2 O011 C027 C03H -85.2(16) . . . . ?
Ti2 O011 C027 C03J 98.4(16) . . . . ?
Ti2 O014 C05Y C05B 102(3) . . . . ?
Ti2 O014 C05Y C05C -128(2) . . . . ?
Ti3 Ti4 O00R C032 127.0(12) . . . . ?
Ti3 Ti4 O010 C02J 97.4(10) . . . . ?
Ti3 Ti2 O011 C027 -165.0(12) . . . . ?
Ti3 Ti2 O014 C05Y -76(2) . . . . ?
Ti3 O00Q C01M C01Q 72.9(15) . . . . ?
Ti3 O00Q C01M C021 -111.4(12) . . . . ?
Ti3 O012 C01X O00P 6(2) . . . . ?
Ti3 O012 C01X C051 172.8(10) . . . . ?
Ti3 O018 C01P C01H 45(3) . . . . ?
Ti3 O018 C01P C028 -132(2) . . . . ?
Ti6 Ti11 O00W Ti7 150.9(12) . . . . ?
Ti6 Ti11 O00Y C02B 99.2(10) . . . . ?
Ti6 Ti11 O00Z C01E 121.3(12) . . . . ?
Ti6 Ti7 O01U C02Q -170.5(14) . . . . ?
Ti6 O00K C01S C02D 75.8(14) . . . . ?
Ti6 O00K C01S C02I -104.9(13) . . . . ?
Ti6 O3 C2 C4 169.2(13) . . . . ?
Ti6 O3 C2 O1 19(3) . . . . ?
Ti6 C2 C4 Br5 160.5(16) . . . . ?
Ti6 C2 O1 Ti7 11.3(15) . . . . ?
Ti6 O02R C031 C039 -31(6) . . . . ?
Ti6 O02R C031 C03D 153(4) . . . . ?
Ti6 O1A C2A C1A -148(6) . . . . ?
Ti6 O1A C2A C3A 70(9) . . . . ?
Ti7 Ti13 O00F Ti6 153.2(12) . . . . ?
Ti7 Ti13 O00L C01F 99.7(12) . . . . ?
Ti7 Ti13 O00U C02A 120.8(12) . . . . ?
Ti7 Ti6 O3 C2 -18.7(13) . . . . ?
Ti7 Ti6 O02R C031 164(4) . . . . ?
Ti7 O00J C01J C01B -97.4(13) . . . . ?
Ti7 O00J C01J C01O 76.2(14) . . . . ?
Ti7 O01U C02Q C01Y -78(2) . . . . ?
Ti7 O01U C02Q C01Z 106.1(18) . . . . ?
Ti7 O2 C5 C1 33(5) . . . . ?
Ti7 O2 C5 C3 -117(4) . . . . ?
O00B Ti1 O00T C02C 88.7(12) . . . . ?
O00B Ti1 O00X C01V 161.0(13) . . . . ?
O00B Ti2 O011 C027 156.4(13) . . . . ?
O00B Ti2 O014 C05Y -12(3) . . . . ?
O00B Ti3 O018 C01P 127(3) . . . . ?
O00C Ti13 O00F Ti6 -177.3(7) . . . . ?
O00C Ti13 O00F Ti7 29.4(11) . . . . ?
O00C Ti13 O00L C01F -102.9(12) . . . . ?
O00C Ti13 O00U C02A -0.5(12) . . . . ?
O00C C015 C01G O00D -0.4(5) . . . . ?
O00C C015 C01G O00D -0.4(6) 2_656 . . 2_656 ?
O00C C015 C01G O00D 179.6(6) . . . 2_656 ?
O00C C015 C01G O00D 179.6(5) 2_656 . . . ?
O00D Ti13 O00F Ti6 -121.1(9) . . . . ?
O00D Ti13 O00F Ti7 85.6(4) . . . . ?
O00D Ti13 O00L C01F 179.8(12) . . . . ?
O00D Ti13 O00U C02A -5(2) . . . . ?
O00E Ti1 O00T C02C 175.1(12) 2_656 . . . ?
O00E Ti1 O00X C01V 2(2) 2_656 . . . ?
O00E C01I C023 O00O 177.9(6) 2_656 . . 2_656 ?
O00E C01I C023 O00O 177.9(6) . . . . ?
O00E C01I C023 O00O -2.1(6) . . . 2_656 ?
O00E C01I C023 O00O -2.1(6) 2_656 . . . ?
O00F Ti13 O00L C01F 91.4(12) . . . . ?
O00F Ti13 O00U C02A 159.2(12) . . . . ?
O00F Ti6 O3 C2 -59.8(13) . . . . ?
O00F Ti6 O02R C031 -169(5) . . . . ?
O00F Ti7 O01U C02Q 143.3(15) . . . . ?
O00G Ti1 O00X C01V 87.5(13) . . . . ?
O00G Ti2 O011 C027 81.4(13) . . . . ?
O00G Ti2 O014 C05Y 58(2) . . . . ?
O00G C017 C022 C044 -177.8(13) . . . . ?
O00G C017 C022 C04O 1.5(18) . . . . ?
O00G C017 C02G C029 5(2) . . . . ?
O00G C017 C02G C03N 175.8(13) . . . . ?
O00H Ti11 O00W Ti6 80.4(4) . . . . ?
O00H Ti11 O00W Ti7 -128.7(9) . . . . ?
O00H Ti11 O00Y C02B 174.3(10) . . . . ?
O00H Ti11 O00Z C01E -1(2) . . . . ?
O00H C01T C025 O00M -2.8(15) . . . . ?
O00H C01T C025 O00S 178.3(10) . . . . ?
O00I Ti4 O00R C032 6(2) . . . . ?
O00I Ti4 O010 C02J 169.2(11) . . . . ?
O00I C01T C025 O00M -178.4(10) . . . . ?
O00I C01T C025 O00S 2.6(15) . . . . ?
O00J Ti13 O00F Ti6 147.9(10) . . . . ?
O00J Ti13 O00F Ti7 -5.3(4) . . . . ?
O00J Ti13 O00U C02A 84.9(12) . . . . ?
O00J Ti7 O01U C02Q 68.2(17) . . . . ?
O00J C01J C01O C02F -176.6(11) . . . . ?
O00J C01J C01O C03F 1.5(18) . . . . ?
O00K Ti11 O00W Ti6 -9.1(4) . . . . ?
O00K Ti11 O00W Ti7 141.8(9) . . . . ?
O00K Ti11 O00Z C01E 85.9(12) . . . . ?
O00K Ti6 O3 C2 90.9(13) . . . . ?
O00K Ti6 O02R C031 21(5) . . . . ?
O00K C01S C02D C040 2.0(19) . . . . ?
O00K C01S C02D C047 178.0(11) . . . . ?
O00K C01S C02I C03V 1(2) . . . . ?
O00K C01S C02I C04Y 179.4(12) . . . . ?
O00L Ti13 O00F Ti6 -35.5(10) . . . . ?
O00L Ti13 O00F Ti7 171.3(4) . . . . ?
O00L Ti13 O00U C02A -95.4(12) . . . . ?
O00L C01F C020 C02U 178.6(13) . . . . ?
O00L C01F C020 C03S 9(2) . . . . ?
O00L C01F C024 C02E -179.0(12) . . . . ?
O00L C01F C024 C03M -4.3(17) . . . . ?
O00M Ti11 O00W Ti6 22.7(10) . . . . ?
O00M Ti11 O00W Ti7 173.6(6) . . . . ?
O00M Ti11 O00Y C02B -108.8(10) . . . . ?
O00M Ti11 O00Z C01E 2.5(12) . . . . ?
O00N Ti4 O00R C032 165.4(12) . . . . ?
O00N Ti4 O010 C02J 80.2(11) . . . . ?
O00N Ti2 O011 C027 -128.8(13) . . . . ?
O00N Ti2 O014 C05Y -110(2) . . . . ?
O00N Ti3 O00B Ti1 -170.4(9) . . . . ?
O00N Ti3 O00B Ti2 -13.6(3) . . . . ?
O00N Ti3 O018 C01P 9(3) . . . . ?
O00O Ti1 O00T C02C -107.3(12) . . . . ?
O00O Ti1 O00X C01V 0.6(13) . . . . ?
O00P Ti2 O014 C05Y -29(2) . . . . ?
O00P C01X C051 Br2 -43.5(16) . . . . ?
O00P C01X C051 Br2A 135.4(12) . . . . ?
O00Q Ti4 O00R C032 90.7(12) . . . . ?
O00Q Ti3 O00B Ti1 -139.2(8) . . . . ?
O00Q Ti3 O00B Ti2 17.6(9) . . . . ?
O00Q Ti3 O018 C01P -60(3) . . . . ?
O00Q C01M C01Q O01A -1(2) . . . . ?
O00Q C01M C01Q C03B 179.2(12) . . . . ?
O00Q C01M C021 C02M -179.2(12) . . . . ?
O00Q C01M C021 C02P 10(2) . . . . ?
O00R Ti4 O010 C02J -24.7(11) . . . . ?
O00R C032 C03G C02P 1(2) . . . . ?
O00R C032 C03G C045 -176.9(14) . . . . ?
O00R C032 C04B C03Q 178.7(14) . . . . ?
O00R C032 C04B C04Q -10(2) . . . . ?
O00S Ti4 O00R C032 7.5(12) . . . . ?
O00S Ti4 O010 C02J -114.0(11) . . . . ?
O00T Ti1 O00X C01V -94.5(13) . . . . ?
O00T C02C C034 C048 -6(2) . . . . ?
O00T C02C C034 C04E 178.7(13) . . . . ?
O00T C02C C03K C02N 6(2) . . . . ?
O00T C02C C03K C04U -177.8(15) . . . . ?
O00U Ti13 O00F Ti6 62.9(10) . . . . ?
O00U Ti13 O00F Ti7 -90.4(5) . . . . ?
O00U Ti13 O00L C01F -14.7(12) . . . . ?
O00U C02A C02V C026 11(2) . . . . ?
O00U C02A C02V C02O -174.9(14) . . . . ?
O00U C02A C03R C03S -13(2) . . . . ?
O00U C02A C03R C04H 174.8(15) . . . . ?
O00W Ti11 O00Y C02B 86.2(10) . . . . ?
O00W Ti11 O00Z C01E 160.0(12) . . . . ?
O00W Ti6 O3 C2 17.6(13) . . . . ?
O00W Ti6 O02R C031 99(5) . . . . ?
O00W Ti7 O01U C02Q -134.5(16) . . . . ?
O00X Ti1 O00T C02C -18.4(12) . . . . ?
O00X C01V C02T C02N -13.3(18) . . . . ?
O00X C01V C02T C02W 175.6(12) . . . . ?
O00Y Ti11 O00W Ti6 166.2(4) . . . . ?
O00Y Ti11 O00W Ti7 -43.0(9) . . . . ?
O00Y Ti11 O00Z C01E -94.8(12) . . . . ?
O00Y C02B C03T C037 16(2) . . . . ?
O00Y C02B C03T C03L -178.5(14) . . . . ?
O00Z Ti11 O00W Ti6 -95.1(5) . . . . ?
O00Z Ti11 O00W Ti7 55.7(9) . . . . ?
O00Z Ti11 O00Y C02B -19.5(11) . . . . ?
O00Z C01E C02H C037 -12(2) . . . . ?
O00Z C01E C02H C03Z -178.5(13) . . . . ?
O00Z C01E C02S C03P -179.5(13) . . . . ?
O00Z C01E C02S C03V 3(2) . . . . ?
O3 Ti6 O02R C031 -70(5) . . . . ?
O3 C2 C4 Br5 148.1(17) . . . . ?
O3 C2 O1 Ti7 0(3) . . . . ?
C2 Ti6 O02R C031 -78(5) . . . . ?
C4 C2 O1 Ti7 -150.9(14) . . . . ?
O1 Ti7 O01U C02Q -34(2) . . . . ?
O1 C2 C4 Br5 -53(2) . . . . ?
O010 Ti4 O00R C032 -88.3(13) . . . . ?
O010 C02J C035 C02X -3(2) . . . . ?
O010 C02J C035 C03U 175.2(13) . . . . ?
O010 C02J C03O C04Q 6(2) . . . . ?
O010 C02J C03O C04W -179.3(15) . . . . ?
O011 Ti2 O014 C05Y 153(2) . . . . ?
O011 C027 C03H C03E -175.1(13) . . . . ?
O011 C027 C03H C04O 2(2) . . . . ?
O011 C027 C03J C02X -5(2) . . . . ?
O011 C027 C03J C04C 175.7(13) . . . . ?
O012 Ti3 O00B Ti1 -67.4(9) . . . . ?
O012 Ti3 O00B Ti2 89.4(4) . . . . ?
O012 Ti3 O018 C01P -146(3) . . . . ?
O012 C01X C051 Br2 148.1(12) . . . . ?
O012 C01X C051 Br2A -33.1(18) . . . . ?
O013 Ti3 O00B Ti1 107.1(9) . . . . ?
O013 Ti3 O00B Ti2 -96.1(4) . . . . ?
O013 Ti3 O018 C01P 41(3) . . . . ?
O014 Ti2 O011 C027 -17.6(14) . . . . ?
C017 C022 C044 C04P 1(2) . . . . ?
C017 C022 C04O C03H -99.3(15) . . . . ?
C017 C02G C03N C04P 3(2) . . . . ?
O018 Ti3 O00B Ti1 26.7(10) . . . . ?
O018 Ti3 O00B Ti2 -176.5(4) . . . . ?
O018 C01P C028 C01N -175.6(12) . . . . ?
O018 C01P C028 C048 7(2) . . . . ?
C019 C01H C01P O018 175.6(12) . . . . ?
C019 C01H C01P C028 -8(2) . . . . ?
C019 C01R C041 C46 126.0(17) . . . . ?
C019 C01R C041 C10 -1(2) . . . . ?
C019 C01R C041 C11 -113.9(17) . . . . ?
O01A C01H C01P O018 -13(2) . . . . ?
O01A C01H C01P C028 162.8(13) . . . . ?
O01A C01Q C03B C04F 177.2(12) . . . . ?
C01B C01J C01O C02F -2.9(19) . . . . ?
C01B C01J C01O C03F 175.1(11) . . . . ?
C01B C026 C02V C02A 80.8(19) . . . . ?
C01B C026 C02V C02O -93.3(19) . . . . ?
C01B C049 C054 C02F 2(3) . . . . ?
C01B C049 C054 C58 175.9(15) . . . . ?
C01E C02H C037 C03T 57.8(19) . . . . ?
C01E C02H C03Z C03X -1(2) . . . . ?
C01E C02S C03P C03X -3(3) . . . . ?
C01E C02S C03V C02I 88.6(18) . . . . ?
C01F C020 C02U C04R -1(2) . . . . ?
C01F C020 C03S C03R -93.6(19) . . . . ?
C01F C024 C02E C04R 1(2) . . . . ?
C01F C024 C03M C03D 141.9(13) . . . . ?
C01H C019 C01R C01N 2(2) . . . . ?
C01H C019 C01R C041 -174.5(13) . . . . ?
C01H O01A C01Q C01M -100.3(14) . . . . ?
C01H O01A C01Q C03B 79.6(14) . . . . ?
C01H C01P C028 C01N 8(2) . . . . ?
C01H C01P C028 C048 -168.9(13) . . . . ?
C01J C01B C026 C02V -91.5(17) . . . . ?
C01J C01B C049 C054 -4(2) . . . . ?
C01J C01O C02F C054 1(2) . . . . ?
C01J C01O C03F C01Y -96.7(15) . . . . ?
C01L C01V C02T C02N 167.3(12) . . . . ?
C01L C01V C02T C02W -3.8(19) . . . . ?
C01L C029 C02G C017 -100.0(16) . . . . ?
C01L C029 C02G C03N 88.8(16) . . . . ?
C01L C030 C038 C02W 1(2) . . . . ?
C01L C030 C038 C41 178.4(14) . . . . ?
C01M C01Q C03B C04F -3(2) . . . . ?
C01M C021 C02M C04F 3(2) . . . . ?
C01M C021 C02P C03G -101.6(16) . . . . ?
C01N C01R C041 C46 -51(2) . . . . ?
C01N C01R C041 C10 -178.3(18) . . . . ?
C01N C01R C041 C11 69.0(18) . . . . ?
C01N C028 C048 C034 94.9(17) . . . . ?
C01O C02F C054 C049 -1(3) . . . . ?
C01O C02F C054 C58 -174.4(15) . . . . ?
C01P C028 C048 C034 -88.1(17) . . . . ?
C01Q O01A C01H C019 -110.4(12) . . . . ?
C01Q O01A C01H C01P 78.3(15) . . . . ?
C01Q C01M C021 C02M -4(2) . . . . ?
C01Q C01M C021 C02P -174.8(13) . . . . ?
C01Q C03B C04F C02M 2(2) . . . . ?
C01Q C03B C04F C04J -175.9(14) . . . . ?
C01R C019 C01H O01A -169.0(12) . . . . ?
C01R C019 C01H C01P 2.7(19) . . . . ?
C01R C01N C028 C01P -3(2) . . . . ?
C01R C01N C028 C048 174.3(14) . . . . ?
C01S C02D C040 C039 -105.0(16) . . . . ?
C01S C02D C047 C04X 3(2) . . . . ?
C01S C02I C03V C02S -94.3(18) . . . . ?
C01S C02I C04Y C04X 3(2) . . . . ?
C01V C01L C029 C02G 83.7(14) . . . . ?
C01V C01L C030 C038 -3(2) . . . . ?
C01V C02T C02W C038 2(2) . . . . ?
C01W C02B C03T C037 -166.4(15) . . . . ?
C01W C02B C03T C03L -1(3) . . . . ?
C01Y C02K C03I C03Y -1(2) . . . . ?
C01Y C02K C03I C40 -177.8(16) . . . . ?
C020 C01F C024 C02E -0.5(19) . . . . ?
C020 C01F C024 C03M 174.2(13) . . . . ?
C020 C02U C04R C02E 2(3) . . . . ?
C020 C02U C04R C05J -178.0(15) . . . . ?
C021 C01M C01Q O01A -176.4(12) . . . . ?
C021 C01M C01Q C03B 4(2) . . . . ?
C021 C02M C04F C03B -3(2) . . . . ?
C021 C02M C04F C04J 175.4(14) . . . . ?
C021 C02P C03G C032 89.0(16) . . . . ?
C021 C02P C03G C045 -93.6(18) . . . . ?
C022 C017 C02G C029 -172.4(12) . . . . ?
C022 C017 C02G C03N -1(2) . . . . ?
C022 C044 C04P C03N 1(2) . . . . ?
C022 C044 C04P C7 178.6(17) . . . . ?
C024 C01F C020 C02U 0(2) . . . . ?
C024 C01F C020 C03S -169.3(13) . . . . ?
C024 C02E C04R C02U -2(2) . . . . ?
C024 C02E C04R C05J 177.8(15) . . . . ?
C026 C01B C01J O00J -2.8(19) . . . . ?
C026 C01B C01J C01O -176.4(12) . . . . ?
C026 C01B C049 C054 176.8(15) . . . . ?
C027 C03H C04O C022 94.1(16) . . . . ?
C027 C03J C04C C03A 1(2) . . . . ?
C028 C01N C01R C019 -2(2) . . . . ?
C028 C01N C01R C041 174.6(14) . . . . ?
C029 C01L C01V O00X 5.5(18) . . . . ?
C029 C01L C01V C02T -175.1(11) . . . . ?
C029 C01L C030 C038 176.6(13) . . . . ?
C029 C02G C03N C04P 174.1(15) . . . . ?
C02A C03R C03S C020 59(2) . . . . ?
C02A C03R C04H C04 1(2) . . . . ?
C02B C01W C02Y C01Z 143.4(16) . . . . ?
C02B C01W C04S C04L 9(3) . . . . ?
C02C C034 C048 C028 141.9(14) . . . . ?
C02C C034 C04E C050 6(3) . . . . ?
C02C C03K C04U C050 -8(3) . . . . ?
C02D C01S C02I C03V 179.9(14) . . . . ?
C02D C01S C02I C04Y -1(2) . . . . ?
C02D C047 C04X C04Y -1(3) . . . . ?
C02D C047 C04X C37 162.7(16) . . . . ?
C02E C024 C03M C03D -43.7(19) . . . . ?
C02E C04R C05J C055 122.1(18) . . . . ?
C02E C04R C05J C60 -4(3) . . . . ?
C02E C04R C05J C05E -118.0(18) . . . . ?
C02F C01O C03F C01Y 81.4(15) . . . . ?
C02F C054 C58 C30 110.3(19) . . . . ?
C02F C054 C58 C8 -131.4(17) . . . . ?
C02F C054 C58 C44 -8(2) . . . . ?
C02G C017 C022 C044 -1(2) . . . . ?
C02G C017 C022 C04O 178.7(13) . . . . ?
C02G C03N C04P C044 -2(3) . . . . ?
C02G C03N C04P C7 179.6(17) . . . . ?
C02H C01E C02S C03P 3(2) . . . . ?
C02H C01E C02S C03V -175.1(14) . . . . ?
C02H C037 C03T C02B -102.1(17) . . . . ?
C02H C037 C03T C03L 92.3(17) . . . . ?
C02I C01S C02D C040 -177.2(14) . . . . ?
C02I C01S C02D C047 -1(2) . . . . ?
C02J C035 C03U C04N 4(2) . . . . ?
C02J C03O C04Q C04B -95.0(18) . . . . ?
C02J C03O C04W C04N 3(3) . . . . ?
C02K C01Y C02Q O01U -178.5(13) . . . . ?
C02K C01Y C02Q C01Z -4(2) . . . . ?
C02K C01Y C03F C01O -95.1(14) . . . . ?
C02K C03I C03Y C01Z -1(2) . . . . ?
C02K C03I C40 C45 -51(3) . . . . ?
C02K C03I C40 C20 179.8(17) . . . . ?
C02K C03I C40 C42 70(2) . . . . ?
C02M C021 C02P C03G 87.4(15) . . . . ?
C02M C04F C04J C02Z 178.2(15) . . . . ?
C02M C04F C04J C06E -64(2) . . . . ?
C02M C04F C04J C36 61(2) . . . . ?
C02N C02T C02W C038 -169.3(15) . . . . ?
C02N C03K C04U C050 167.9(17) . . . . ?
C02O C04 C48 C25 -65.8(14) . . . . ?
C02O C04 C48 C18 174(2) . . . . ?
C02O C04 C48 C62 53.7(19) . . . . ?
C02O C04 C48 C24 -9(2) . . . . ?
C02O C04 C48 C6 109.6(11) . . . . ?
C02O C04 C48 C32 -131(3) . . . . ?
C02P C021 C02M C04F 175.4(14) . . . . ?
C02P C03G C045 C04D 172.2(15) . . . . ?
C02Q C01Y C02K C03I 4(2) . . . . ?
C02Q C01Y C03F C01O 82.3(18) . . . . ?
C02Q C01Z C02Y C01W -98.3(17) . . . . ?
C02Q C01Z C03Y C03I 2(2) . . . . ?
O02R Ti6 O3 C2 -169.1(12) . . . . ?
O02R C031 C039 C040 -9(2) . . . . ?
O02R C031 C039 C042 177.6(16) . . . . ?
O02R C031 C03D C036 -175.6(16) . . . . ?
O02R C031 C03D C03M 3(3) . . . . ?
C02S C01E C02H C037 165.9(14) . . . . ?
C02S C01E C02H C03Z -1(2) . . . . ?
C02S C03P C03X C03Z 0(3) . . . . ?
C02S C03P C03X C060 -176.1(17) . . . . ?
C02T C02N C03K C02C -92(2) . . . . ?
C02T C02N C03K C04U 92.3(19) . . . . ?
C02T C02W C038 C030 0(2) . . . . ?
C02T C02W C038 C41 -178.1(15) . . . . ?
C02U C020 C03S C03R 96.5(18) . . . . ?
C02U C04R C05J C055 -58(2) . . . . ?
C02U C04R C05J C60 175.4(17) . . . . ?
C02U C04R C05J C05E 62(2) . . . . ?
C02V C02A C03R C03S 172.4(16) . . . . ?
C02V C02A C03R C04H 0(2) . . . . ?
C02V C02O C04 C04H 0.8(16) . . . . ?
C02V C02O C04 C48 -179.1(16) . . . . ?
C02W C038 C41 C12 69(2) . . . . ?
C02W C038 C41 C14 -174.3(17) . . . . ?
C02W C038 C41 C15 -47(2) . . . . ?
C02W C038 C41 C43 -122(2) . . . . ?
C02W C038 C41 C39 123(3) . . . . ?
C02W C038 C41 C33 -7(3) . . . . ?
C02X C035 C03U C04N -177.4(16) . . . . ?
C02X C03J C04C C03A -178.2(14) . . . . ?
C02Y C01W C02B O00Y -9(2) . . . . ?
C02Y C01W C02B C03T 173.3(16) . . . . ?
C02Y C01W C04S C04L -168.1(18) . . . . ?
C02Y C01Z C02Q O01U 2(2) . . . . ?
C02Y C01Z C02Q C01Y -172.7(14) . . . . ?
C02Y C01Z C03Y C03I 175.6(14) . . . . ?
C030 C01L C01V O00X -175.1(12) . . . . ?
C030 C01L C01V C02T 4(2) . . . . ?
C030 C01L C029 C02G -95.6(15) . . . . ?
C030 C038 C41 C12 -108.4(18) . . . . ?
C030 C038 C41 C14 8(2) . . . . ?
C030 C038 C41 C15 135.5(17) . . . . ?
C030 C038 C41 C43 60(2) . . . . ?
C030 C038 C41 C39 -55(3) . . . . ?
C030 C038 C41 C33 175(2) . . . . ?
C031 C039 C040 C02D 85.1(17) . . . . ?
C031 C039 C042 C04G -3(3) . . . . ?
C031 C03D C03M C024 -97.1(18) . . . . ?
C032 C03G C045 C04D -10(3) . . . . ?
C032 C04B C04Q C03O 56(2) . . . . ?
C034 C02C C03K C02N -168.6(14) . . . . ?
C034 C02C C03K C04U 7(2) . . . . ?
C034 C04E C050 C04U -7(3) . . . . ?
C034 C04E C050 C27 176(2) . . . . ?
C035 C02J C03O C04Q -168.5(14) . . . . ?
C035 C02J C03O C04W 6(2) . . . . ?
C035 C02X C03J C027 -100.6(16) . . . . ?
C035 C02X C03J C04C 79.0(17) . . . . ?
C035 C03U C04N C04I -177.3(17) . . . . ?
C035 C03U C04N C04W 4(3) . . . . ?
C036 C03D C03M C024 82(2) . . . . ?
C036 C04G C47 C56 -47(3) . . . . ?
C036 C04G C47 C50 173(2) . . . . ?
C036 C04G C47 C57 64(2) . . . . ?
C037 C02H C03Z C03X -168.9(14) . . . . ?
C039 C031 C03D C036 8(3) . . . . ?
C039 C031 C03D C03M -172.8(15) . . . . ?
C039 C042 C04G C036 9(3) . . . . ?
C039 C042 C04G C47 179(2) . . . . ?
C03A C03E C03H C027 -3(2) . . . . ?
C03A C03E C03H C04O -179.7(16) . . . . ?
C03B C04F C04J C02Z -4(2) . . . . ?
C03B C04F C04J C06E 113.9(17) . . . . ?
C03B C04F C04J C36 -120.8(18) . . . . ?
C03D C031 C039 C040 167.0(16) . . . . ?
C03D C031 C039 C042 -6(2) . . . . ?
C03D C036 C04G C042 -6(3) . . . . ?
C03D C036 C04G C47 -177.0(19) . . . . ?
C03E C03A C04C C03J -3(2) . . . . ?
C03E C03A C35 C31 7(2) . . . . ?
C03E C03A C35 C61 -110.5(17) . . . . ?
C03E C03A C35 C22 127.9(15) . . . . ?
C03E C03A C35 C61A -30(3) . . . . ?
C03E C03A C35 C31A 72(2) . . . . ?
C03E C03A C35 C22A 170(3) . . . . ?
C03E C03H C04O C022 -89.6(17) . . . . ?
C03F C01O C02F C054 -177.0(14) . . . . ?
C03F C01Y C02K C03I -178.8(13) . . . . ?
C03F C01Y C02Q O01U 4(2) . . . . ?
C03F C01Y C02Q C01Z 179.2(14) . . . . ?
C03G C032 C04B C03Q -5(2) . . . . ?
C03G C032 C04B C04Q 166.5(14) . . . . ?
C03G C045 C04D C03Q 12(3) . . . . ?
C03G C045 C04D C05P -174.5(17) . . . . ?
C03H C027 C03J C02X 179.0(13) . . . . ?
C03H C027 C03J C04C -1(2) . . . . ?
C03J C027 C03H C03E 1(2) . . . . ?
C03J C027 C03H C04O 177.9(14) . . . . ?
C03J C02X C035 C02J 144.7(14) . . . . ?
C03J C02X C035 C03U -34(2) . . . . ?
C03K C02C C034 C048 169.7(14) . . . . ?
C03K C02C C034 C04E -6(2) . . . . ?
C03K C02N C02T C01V 60.1(19) . . . . ?
C03K C02N C02T C02W -129.1(15) . . . . ?
C03K C04U C050 C04E 8(3) . . . . ?
C03K C04U C050 C27 -175(2) . . . . ?
C03L C04L C04S C01W -10(3) . . . . ?
C03L C04L C38 C17 -177(2) . . . . ?
C03L C04L C38 C34 -30(4) . . . . ?
C03L C04L C38 C63 69(3) . . . . ?
C03M C024 C02E C04R -173.1(14) . . . . ?
C03N C04P C7 C19 -149(3) . . . . ?
C03N C04P C7 C51 98(3) . . . . ?
C03N C04P C7 C54 -8(4) . . . . ?
C03N C04P C7 C53 171(2) . . . . ?
C03N C04P C7 C52 -77(3) . . . . ?
C03N C04P C7 C26 51(4) . . . . ?
C03O C02J C035 C02X 171.9(15) . . . . ?
C03O C02J C035 C03U -10(2) . . . . ?
C03P C02S C03V C02I -89.4(17) . . . . ?
C03P C03X C03Z C02H 1(2) . . . . ?
C03P C03X C060 C06C -112(2) . . . . ?
C03P C03X C060 C21 131(2) . . . . ?
C03P C03X C060 C69 -10(3) . . . . ?
C03Q C04B C04Q C03O -133.1(16) . . . . ?
C03Q C04D C05P C059 -120(2) . . . . ?
C03Q C04D C05P C05W 114.8(19) . . . . ?
C03Q C04D C05P C29 2(3) . . . . ?
C03R C02A C02V C026 -174.3(15) . . . . ?
C03R C02A C02V C02O 0(3) . . . . ?
C03R C04H C04 C02O -1.0(18) . . . . ?
C03R C04H C04 C48 178.9(18) . . . . ?
C03S C020 C02U C04R 169.0(15) . . . . ?
C03S C03R C04H C04 -171.8(14) . . . . ?
C03T C03L C04L C04S 4(3) . . . . ?
C03T C03L C04L C38 -176(2) . . . . ?
C03U C04N C04W C03O -8(3) . . . . ?
C03V C02I C04Y C04X -178.2(16) . . . . ?
C03V C02S C03P C03X 175.3(15) . . . . ?
C03Y C01Z C02Q O01U 176.0(13) . . . . ?
C03Y C01Z C02Q C01Y 1(2) . . . . ?
C03Y C01Z C02Y C01W 88.3(17) . . . . ?
C03Y C03I C40 C45 133(2) . . . . ?
C03Y C03I C40 C20 4(3) . . . . ?
C03Y C03I C40 C42 -106(2) . . . . ?
C03Z C02H C037 C03T -135.0(14) . . . . ?
C03Z C03X C060 C06C 71(2) . . . . ?
C03Z C03X C060 C21 -45(3) . . . . ?
C03Z C03X C060 C69 173.1(17) . . . . ?
C040 C02D C047 C04X 179.1(16) . . . . ?
C040 C039 C042 C04G -176(2) . . . . ?
C042 C039 C040 C02D -102.6(19) . . . . ?
C042 C04G C47 C56 143(2) . . . . ?
C042 C04G C47 C50 3(4) . . . . ?
C042 C04G C47 C57 -106(3) . . . . ?
O043 Ti6 O02R C031 117(5) . . . . ?
C044 C022 C04O C03H 80.0(17) . . . . ?
C044 C04P C7 C19 33(4) . . . . ?
C044 C04P C7 C51 -80(3) . . . . ?
C044 C04P C7 C54 174(3) . . . . ?
C044 C04P C7 C53 -7(3) . . . . ?
C044 C04P C7 C52 105(3) . . . . ?
C044 C04P C7 C26 -127(3) . . . . ?
C045 C04D C05P C059 67(3) . . . . ?
C045 C04D C05P C05W -59(2) . . . . ?
C045 C04D C05P C29 -171.7(19) . . . . ?
C047 C02D C040 C039 79.2(16) . . . . ?
C047 C04X C04Y C02I -2(3) . . . . ?
C047 C04X C37 C28 60(2) . . . . ?
C047 C04X C37 C9 -172.1(18) . . . . ?
C047 C04X C37 C49 -47(3) . . . . ?
C048 C034 C04E C050 -169.8(18) . . . . ?
C049 C01B C01J O00J 177.8(12) . . . . ?
C049 C01B C01J C01O 4.2(19) . . . . ?
C049 C01B C026 C02V 87.9(16) . . . . ?
C049 C054 C58 C30 -64(2) . . . . ?
C049 C054 C58 C8 55(2) . . . . ?
C049 C054 C58 C44 177.8(17) . . . . ?
C04B C032 C03G C02P -175.9(13) . . . . ?
C04B C032 C03G C045 7(2) . . . . ?
C04B C03Q C04D C045 -10(3) . . . . ?
C04B C03Q C04D C05P 176.4(18) . . . . ?
C04C C03A C03E C03H 4(3) . . . . ?
C04C C03A C35 C31 178.6(12) . . . . ?
C04C C03A C35 C61 61.1(16) . . . . ?
C04C C03A C35 C22 -60.5(16) . . . . ?
C04C C03A C35 C61A 141(2) . . . . ?
C04C C03A C35 C31A -116(2) . . . . ?
C04C C03A C35 C22A -18(3) . . . . ?
C04D C03Q C04B C032 7(2) . . . . ?
C04D C03Q C04B C04Q -164.8(15) . . . . ?
C04E C034 C048 C028 -42(2) . . . . ?
C04E C050 C27 C13 -1(4) . . . . ?
C04E C050 C27 C16 130(2) . . . . ?
C04E C050 C27 C23 -115(2) . . . . ?
C04G C036 C03D C031 -2(3) . . . . ?
C04G C036 C03D C03M 178.8(17) . . . . ?
C04H C03R C03S C020 -129.3(18) . . . . ?
C04H C04 C48 C25 114.2(14) . . . . ?
C04H C04 C48 C18 -6(2) . . . . ?
C04H C04 C48 C62 -126.2(19) . . . . ?
C04H C04 C48 C24 171(2) . . . . ?
C04H C04 C48 C6 -70.4(11) . . . . ?
C04H C04 C48 C32 49(3) . . . . ?
C04I C04N C04W C03O 173.2(18) . . . . ?
C04L C03L C03T C02B 1(3) . . . . ?
C04L C03L C03T C037 167.8(17) . . . . ?
C04O C022 C044 C04P -178.4(14) . . . . ?
C04Q C03O C04W C04N 177.6(17) . . . . ?
C04S C01W C02B O00Y 173.4(13) . . . . ?
C04S C01W C02B C03T -4(2) . . . . ?
C04S C01W C02Y C01Z -39(2) . . . . ?
C04S C04L C38 C17 3(4) . . . . ?
C04S C04L C38 C34 149(3) . . . . ?
C04S C04L C38 C63 -112(3) . . . . ?
C04U C050 C27 C13 -178(2) . . . . ?
C04U C050 C27 C16 -47(3) . . . . ?
C04U C050 C27 C23 68(3) . . . . ?
C04W C03O C04Q C04B 90.6(19) . . . . ?
C04Y C02I C03V C02S 87.1(16) . . . . ?
C04Y C04X C37 C28 -137(2) . . . . ?
C04Y C04X C37 C9 -9(3) . . . . ?
C04Y C04X C37 C49 115(2) . . . . ?
C05G C04I C04N C03U 117(2) . . . . ?
C05G C04I C04N C04W -65(3) . . . . ?
C40 C03I C03Y C01Z 175.0(17) . . . . ?
C060 C03X C03Z C02H 178.3(16) . . . . ?
C59 C04I C04N C03U -4(3) . . . . ?
C59 C04I C04N C04W 174(2) . . . . ?
C38 C04L C04S C01W 171(2) . . . . ?
C06G C04I C04N C03U -130(2) . . . . ?
C06G C04I C04N C04W 49(2) . . . . ?
C37 C04X C04Y C02I -164.8(18) . . . . ?
O2 Ti7 O01U C02Q -31.0(17) . . . . ?
C04 C02O C02V C026 173.8(12) . . . . ?
C04 C02O C02V C02A 0(2) . . . . ?
C35 C03A C03E C03H 175.8(14) . . . . ?
C35 C03A C04C C03J -175.3(13) . . . . ?
O1A Ti6 O3 C2 -165(2) . . . . ?
O1A Ti6 O02R C031 -73(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.631 0.250 0.119 4551.6 662.5 ?
2 0.000 0.258 0.250 666.1 55.8 ?
3 -0.517 0.750 -0.267 4551.6 662.5 ?
4 0.000 0.742 0.750 666.1 55.5 ?
5 0.500 0.242 0.750 666.1 55.5 ?
6 0.500 0.758 0.250 666.1 55.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.636(2)
2 0.364(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-HAma
_database_code_depnum_ccdc_archive 'CCDC 2240528'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_Ti16L4-1-HAma       
; 
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio   
RESPONSE: This error is due to the presence of many disordered isopropyl groups and solvent molecules in the structure.
;
_vrf_PLAT416_Ti16L4-1-HAma       
; 
PROBLEM: Short Intra D-H..H-D       H05C     ..H4       .       1.88 Ang.   
RESPONSE: Two free water molecules are close together.
;
_vrf_PLAT420_Ti16L4-1-HAma       
; 
PROBLEM: D-H Bond Without Acceptor  O1       --H1D      .     Please Check .   
RESPONSE: Free water molecules cannot find hydrogen receptors.
;
# end Validation Reply Form
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C376 H448 N8 Na4 O84 Ti16, 78[H2O]'
_chemical_formula_sum            'C376 H454 N8 Na4 O84 Ti16'
_chemical_formula_weight         7287.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1104 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.187(3)
_cell_length_b                   33.088(2)
_cell_length_c                   37.420(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.189(3)
_cell_angle_gamma                90
_cell_volume                     43905(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150
_cell_measurement_theta_max      50.75
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.590
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  0.6937
_exptl_absorpt_correction_T_min  0.4972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1665 before and 0.1191 after correction.
The Ratio of minimum to maximum transmission is 0.7167.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            192150
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        52.340
_diffrn_reflns_theta_max         52.340
_diffrn_reflns_theta_min         3.049
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           2.85
_diffrn_source_power             0.199101
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24858
_reflns_number_total             37451
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2445
_refine_ls_number_reflns         37451
_refine_ls_number_restraints     388
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.1148
_refine_ls_restrained_S_all      1.220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3252
_refine_ls_wR_factor_ref         0.3510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C129-C115
 1.45 with sigma of 0.01
 H13F-H86
 2 with sigma of 0.01
 C49-C47
 1.45 with sigma of 0.01
 C124-C136
 1.55 with sigma of 0.01
 C116-C129
 1.45 with sigma of 0.01
 C49-C50
 1.55 with sigma of 0.01
 C132-C133
 2.2 with sigma of 0.01
 C52-C49
 1.45 with sigma of 0.01
 C50-C48
 2.2 with sigma of 0.01
 C132-C131
 2.5 with sigma of 0.01
 C145-C123
 1.45 with sigma of 0.01
 C145-O17
 1.45 with sigma of 0.01
 C141-N5
 1.45 with sigma of 0.01
 N2-C33
 1.45 with sigma of 0.01
 C1-C2
 1.45 with sigma of 0.01
 N4-C123
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C123 \\sim N4: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C109 \\sim C133: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C123 \\sim C145: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O17 \\sim C145: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C141 \\sim N5: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C134 \\sim C122 \\sim C135 \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N4 \\sim C123 \\sim C145: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.002 within 2A
C33 \\sim N2 \\sim N3: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C145 \\sim C123 \\sim N4: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C79) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C116)
\\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C110)
\\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(N5) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C86) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(O17)
\\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C120) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C24A)
\\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C132) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C124)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=1-FVAR(1)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 FVAR(1)
 Sof(C110)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C120)=Sof(H12Q)=Sof(H12R)=
 Sof(H12S)=1-FVAR(2)
 Sof(C118)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C138)=Sof(H13R)=Sof(H13S)=
 Sof(H13T)=FVAR(2)
 Sof(C115)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C125)=Sof(H12K)=Sof(H12L)=
 Sof(H12M)=Sof(C128)=Sof(H12N)=Sof(H12O)=Sof(H12P)=1-FVAR(3)
 Sof(C116)=Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C126)=Sof(H12W)=Sof(H12X)=
 Sof(H12Y)=Sof(C127)=Sof(H12Z)=Sof(H)=Sof(HA)=FVAR(3)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C144)=Sof(H14F)=Sof(H14G)=
 Sof(H14H)=1-FVAR(4)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 FVAR(4)
 Sof(C109)=Sof(C132)=Sof(H13L)=Sof(H13M)=Sof(H13N)=Sof(C133)=Sof(H13O)=
 Sof(H13P)=Sof(H13Q)=1-FVAR(5)
 Sof(C113)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C124)=Sof(H12T)=Sof(H12U)=
 Sof(H12V)=Sof(C136)=FVAR(5)
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=1-FVAR(6)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C130)=Sof(H13I)=Sof(H13J)=
 Sof(H13K)=FVAR(6)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 1-FVAR(7)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 FVAR(7)
 Sof(Ti8A)=1-FVAR(8)
 Sof(Ti8)=FVAR(8)
 Sof(O1A)=1-FVAR(9)
 Sof(O1)=FVAR(9)
 Sof(H33C)=Sof(H33D)=Sof(N3)=Sof(H3A)=Sof(H3B)=1-FVAR(10)
 Sof(H33A)=Sof(H33B)=Sof(N2)=Sof(H2D)=Sof(H2E)=FVAR(10)
5.a Riding coordinates:
 C134(H13A,H13B,H13C), C2(H2A,H2B,H2C), C128(H12N,H12O,H12P), C132(H13L,H13M,
 H13N), C133(H13O,H13P,H13Q)
5.b Rotating group:
 O05F(H05A,H05B), O05S(H05C,H05D), N4(H4), N5(H5A,H5B), N1(H1A,H1B), N2(H2D,
 H2E), N3(H3A,H3B)
5.c Secondary CH2 refined with riding coordinates:
 C01Z(H01A,H01B), C02N(H02A,H02B), C03F(H03A,H03B), C03N(H03D,H03E), C04K(H04D,
 H04E), C33(H33A,H33B), C33(H33C,H33D), C12(H12A,H12B), C36(H36A,H36B),
 C036(H03F,H03H), C58(H58A,H58B), C059(H05W,H05X), C68(H68A,H68B), C85(H85A,
 H85B), C88(H88A,H88B), C95(H95A,H95B), C102(H10A,H10B), C108(H10C,H10D),
 C123(H12F,H12G), C137(H13G,H13H), C141(H14A,H14B)
5.d Aromatic/amide H refined with riding coordinates:
 C02G(H02G), C03C(H03C), C03G(H03G), C03K(H03K), C03L(H03L), C03P(H03P),
 C03S(H03S), C04X(H04X), C7(H7), C11(H11), C14(H14), C16(H16), C25(H25),
 C025(H025), C27(H27), C033(H033), C38(H38), C44(H44), C047(H047), C55(H55),
 C56(H56), C70(H70), C72(H72), C83(H83), C86(H86), C87(H87), C90(H90), C92(H92),
  C97(H97), C99(H99), C106(H106), C112(H112)
5.e Idealised Me refined as rotating group:
 C04J(H04A,H04B,H04C), C04P(H04F,H04G,H04H), C05G(H05E,H05F,H05G), C05K(H05H,
 H05I,H05J), C05N(H05K,H05L,H05M), C05W(H05N,H05O,H05P), C05Z(H05Q,H05R,H05S),
 C06J(H06A,H06B,H06C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C052(H05T,H05U,H05V),
 C60(H60A,H60B,H60C), C4(H4A,H4B,H4C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
  C67(H67A,H67B,H67C), C117(H11A,H11B,H11C), C119(H11D,H11E,H11F), C121(H12C,
 H12D,H12E), C131(H13D,H13E,H13F), C142(H14C,H14D,H14E), C122(H12H,H12I,H12J),
 C61(H61A,H61B,H61C), C144(H14F,H14G,H14H), C17(H17A,H17B,H17C), C51(H51A,H51B,
 H51C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C115(H11G,H11H,H11I),
 C118(H11J,H11K,H11L), C125(H12K,H12L,H12M), C130(H13I,H13J,H13K), C138(H13R,
 H13S,H13T), C63(H63A,H63B,H63C), C62(H62A,H62B,H62C), C19A(H19A,H19B,H19C),
 C24A(H24A,H24B,H24C), C35(H35A,H35B,H35C), C47(H47A,H47B,H47C), C50(H50A,H50B,
 H50C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C110(H11M,H11N,H11O),
 C113(H11P,H11Q,H11R), C116(H11S,H11T,H11U), C120(H12Q,H12R,H12S), C124(H12T,
 H12U,H12V), C126(H12W,H12X,H12Y), C127(H12Z,H,HA), C52(H52A,H52B,H52C),
 C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.53248(2) 0.53491(3) 0.69673(3) 0.0343(2) Uani 1 1 d . . . . .
Ti2 Ti 0.63911(3) 0.66485(3) 0.69053(3) 0.0384(3) Uani 1 1 d . . . . .
Ti3 Ti 0.56420(3) 0.95180(3) 0.73565(3) 0.0393(3) Uani 1 1 d . . . . .
Ti4 Ti 0.59427(3) 0.82161(3) 0.63741(3) 0.0399(3) Uani 1 1 d . . . . .
Ti5 Ti 0.61403(3) 0.57746(3) 0.73441(3) 0.0407(3) Uani 1 1 d . . . . .
Ti6 Ti 0.54386(3) 0.90944(3) 0.65146(3) 0.0464(3) Uani 1 1 d . . . . .
Ti7 Ti 0.61352(3) 0.86666(4) 0.71691(3) 0.0474(3) Uani 1 1 d . . . . .
Na00 Na 0.47893(11) 0.84406(12) 0.78549(11) 0.0924(10) Uani 1 1 d . . . . .
Na01 Na 0.54349(11) 0.64210(12) 0.74172(12) 0.0981(11) Uani 1 1 d . . . . .
O0A O 0.51552(9) 0.57489(11) 0.73069(10) 0.0356(8) Uani 1 1 d . . . . .
O00B O 0.58643(10) 0.52920(12) 0.74289(10) 0.0402(9) Uani 1 1 d . . . . .
O00C O 0.58537(10) 0.77477(12) 0.67021(11) 0.0393(9) Uani 1 1 d . . . . .
O00D O 0.47491(10) 0.91227(11) 0.75709(11) 0.0389(8) Uani 1 1 d . . . . .
O00E O 0.60875(10) 0.60671(12) 0.77490(11) 0.0443(9) Uani 1 1 d . . . . .
O00F O 0.55223(10) 0.80010(12) 0.59612(11) 0.0434(9) Uani 1 1 d . . . . .
O00G O 0.52523(10) 0.99150(12) 0.74314(10) 0.0400(9) Uani 1 1 d . . . . .
O00H O 0.59845(10) 0.64630(13) 0.63567(10) 0.0447(9) Uani 1 1 d . . . . .
O00I O 0.48455(9) 0.54004(11) 0.65706(11) 0.0392(9) Uani 1 1 d . . . . .
O00J O 0.64872(10) 0.71130(12) 0.65643(11) 0.0408(9) Uani 1 1 d . . . . .
O00K O 0.55669(10) 0.57922(11) 0.68847(11) 0.0388(8) Uani 1 1 d . . . . .
O00L O 0.67159(10) 0.68678(12) 0.73891(11) 0.0426(9) Uani 1 1 d . . . . .
O00M O 0.59416(10) 0.94645(12) 0.78855(11) 0.0412(9) Uani 1 1 d . . . . .
O00N O 0.67605(10) 0.63625(12) 0.68589(11) 0.0430(9) Uani 1 1 d . . . . .
O00O O 0.60257(10) 0.71123(12) 0.69048(11) 0.0420(9) Uani 1 1 d . . . . .
O00P O 0.57468(10) 0.86054(12) 0.65872(11) 0.0411(9) Uani 1 1 d . . . . .
O00Q O 0.54339(10) 0.49216(11) 0.67388(11) 0.0403(9) Uani 1 1 d . . . . .
O00R O 0.52921(10) 0.95773(12) 0.67467(11) 0.0443(9) Uani 1 1 d . . . . .
O00S O 0.63108(10) 0.77505(12) 0.63556(11) 0.0419(9) Uani 1 1 d . . . . .
O00T O 0.57800(10) 0.90786(12) 0.71468(11) 0.0435(9) Uani 1 1 d . . . . .
O00U O 0.61333(10) 0.62668(12) 0.70434(11) 0.0420(9) Uani 1 1 d . . . . .
O00V O 0.59006(10) 0.99489(12) 0.73090(11) 0.0444(9) Uani 1 1 d . . . . .
O00W O 0.64115(10) 0.83765(12) 0.68814(11) 0.0431(9) Uani 1 1 d . . . . .
O00Y O 0.60725(11) 0.85141(12) 0.60489(11) 0.0464(9) Uani 1 1 d . . . . .
O00Z O 0.64122(12) 0.91916(14) 0.70701(14) 0.0549(11) Uani 1 1 d . . . . .
O01A O 0.59042(13) 0.82636(14) 0.73153(13) 0.0572(11) Uani 1 1 d . . . . .
O1 O 0.52211(16) 0.6205(3) 0.6067(4) 0.052(4) Uani 0.76(3) 1 d . . P A 1
O02W O 0.54212(14) 0.66100(16) 0.67433(16) 0.0734(14) Uani 1 1 d . . . . .
O05A O 0.5380(2) 0.8310(3) 0.7841(2) 0.120(3) Uani 1 1 d . . . . .
O05F O 0.4795(3) 0.7796(3) 0.8094(3) 0.140(3) Uani 1 1 d . . . . .
H05A H 0.459163 0.763278 0.792353 0.209 Uiso 1 1 d R U . . .
H05B H 0.500273 0.764052 0.810712 0.209 Uiso 1 1 d R U . . .
O05S O 0.5669(3) 0.7072(3) 0.7457(3) 0.146(3) Uani 1 1 d . . . . .
H05C H 0.564972 0.715610 0.722041 0.219 Uiso 1 1 d R U . . .
H05D H 0.552473 0.724989 0.751152 0.219 Uiso 1 1 d R U . . .
O06B O 0.5216(2) 0.6897(4) 0.8458(3) 0.179(5) Uani 1 1 d . . . . .
O09 O 0.51523(10) 0.49550(11) 0.73050(11) 0.0366(8) Uani 1 1 d . . . . .
O011 O 0.59205(11) 0.94267(14) 0.65417(13) 0.0532(10) Uani 1 1 d . . . . .
O012 O 0.50121(11) 0.87988(14) 0.64785(12) 0.0537(11) Uani 1 1 d . . . . .
O013 O 0.66033(11) 0.56316(14) 0.76317(13) 0.0561(11) Uani 1 1 d . . . . .
O014 O 0.62122(13) 0.54574(15) 0.68898(16) 0.0644(13) Uani 1 1 d . . . . .
O015 O 0.52441(13) 0.92325(15) 0.60135(13) 0.0624(12) Uani 1 1 d . . . . .
O17 O 0.5821(5) 0.8038(5) 0.8498(5) 0.259(6) Uani 1 1 d D U . . .
O018 O 0.65448(14) 0.86568(15) 0.76525(13) 0.0621(12) Uani 1 1 d . . . . .
O019 O 0.57909(14) 0.56731(18) 0.63188(15) 0.0702(14) Uani 1 1 d . . . . .
O056 O 0.5250(3) 0.6574(3) 0.7942(3) 0.137(3) Uani 1 1 d . . . . .
C01G C 0.500000 0.9290(2) 0.750000 0.0376(18) Uani 1 2 d S T P . .
C01J C 0.500000 0.9755(3) 0.750000 0.0421(19) Uani 1 2 d S T P . .
C01K C 0.68766(15) 0.80443(19) 0.79446(17) 0.0449(14) Uani 1 1 d . . . . .
C01M C 0.60361(14) 0.74284(19) 0.67335(15) 0.0388(13) Uani 1 1 d . . . . .
C01S C 0.73195(16) 0.6660(2) 0.68667(17) 0.0494(15) Uani 1 1 d . . . . .
C01T C 0.69000(16) 0.62515(19) 0.63124(18) 0.0456(14) Uani 1 1 d . . . . .
C01U C 0.69957(15) 0.64160(19) 0.66751(17) 0.0437(14) Uani 1 1 d . . . . .
C01Z C 0.68098(17) 0.78640(19) 0.75445(17) 0.0467(14) Uani 1 1 d . . . . .
H01A H 0.689748 0.757994 0.758610 0.056 Uiso 1 1 calc R U . . .
H01B H 0.653478 0.786019 0.737653 0.056 Uiso 1 1 calc R U . . .
C02G C 0.70949(17) 0.7832(2) 0.82940(18) 0.0543(16) Uani 1 1 d . . . . .
H02G H 0.722062 0.759101 0.828072 0.065 Uiso 1 1 calc R U . . .
C02H C 0.53087(16) 0.8163(2) 0.56037(16) 0.0487(15) Uani 1 1 d . . . . .
C02K C 0.69816(16) 0.85215(19) 0.67924(18) 0.0465(14) Uani 1 1 d . . . . .
C02L C 0.56778(16) 0.67817(17) 0.57243(17) 0.0417(13) Uani 1 1 d . . . . .
C02N C 0.73802(17) 0.6905(2) 0.72353(17) 0.0525(16) Uani 1 1 d . . . . .
H02A H 0.763026 0.703543 0.732497 0.063 Uiso 1 1 calc R U . . .
H02B H 0.719077 0.712454 0.714927 0.063 Uiso 1 1 calc R U . . .
C02P C 0.69979(16) 0.80769(19) 0.73233(18) 0.0468(14) Uani 1 1 d . . . . .
C02Q C 0.75722(16) 0.8184(2) 0.7225(2) 0.0557(16) Uani 1 1 d . . . . .
C02Y C 0.7129(2) 0.7971(2) 0.86577(19) 0.0628(18) Uani 1 1 d . . . . .
C03A C 0.66673(16) 0.86216(19) 0.60483(18) 0.0482(14) Uani 1 1 d . . . . .
C03B C 0.63027(17) 0.8463(2) 0.58586(17) 0.0486(15) Uani 1 1 d . . . . .
C03C C 0.71305(17) 0.6312(2) 0.6121(2) 0.0540(16) Uani 1 1 d . . . . .
H03C H 0.706479 0.619880 0.586698 0.065 Uiso 1 1 calc R U . . .
C03D C 0.67948(16) 0.83230(19) 0.69940(18) 0.0476(14) Uani 1 1 d . . . . .
C03F C 0.65224(17) 0.60493(19) 0.61043(19) 0.0501(15) Uani 1 1 d . . . . .
H03A H 0.645346 0.592311 0.630445 0.060 Uiso 1 1 calc R U . . .
H03B H 0.654473 0.583056 0.593498 0.060 Uiso 1 1 calc R U . . .
C03G C 0.56605(19) 0.6857(2) 0.53488(18) 0.0534(16) Uani 1 1 d . . . . .
H03G H 0.546926 0.703239 0.517650 0.064 Uiso 1 1 calc R U . . .
C03I C 0.62553(17) 0.9444(2) 0.68040(19) 0.0491(15) Uani 1 1 d . . . . .
C03K C 0.69158(19) 0.8308(2) 0.86596(18) 0.0542(16) Uani 1 1 d . . . . .
H03K H 0.691915 0.839435 0.890309 0.065 Uiso 1 1 calc R U . . .
C03L C 0.75420(17) 0.6718(2) 0.6670(2) 0.0600(18) Uani 1 1 d . . . . .
H03L H 0.775862 0.688542 0.678758 0.072 Uiso 1 1 calc R U . . .
C03M C 0.46550(16) 0.8808(2) 0.61870(19) 0.0571(17) Uani 1 1 d . . . . .
C03N C 0.54008(18) 0.6983(2) 0.58437(18) 0.0519(15) Uani 1 1 d . . . . .
H03D H 0.550863 0.698417 0.613578 0.062 Uiso 1 1 calc R U . . .
H03E H 0.537609 0.726846 0.575658 0.062 Uiso 1 1 calc R U . . .
C03P C 0.61719(18) 0.6419(2) 0.54708(18) 0.0520(15) Uani 1 1 d . . . . .
H03P H 0.633704 0.628544 0.538274 0.062 Uiso 1 1 calc R U . . .
C03S C 0.67545(17) 1.0085(2) 0.84925(19) 0.0535(16) Uani 1 1 d . . . . .
H03S H 0.682373 1.036088 0.854587 0.064 Uiso 1 1 calc R U . . .
C03T C 0.5908(2) 0.6689(2) 0.52183(17) 0.0579(17) Uani 1 1 d . . . . .
C03U C 0.7351(3) 0.7732(3) 0.9050(2) 0.094(3) Uani 1 1 d . . . . .
C03Y C 0.74638(19) 0.6543(2) 0.63056(19) 0.0555(16) Uani 1 1 d . . . . .
C04C C 0.5449(2) 0.8180(3) 0.5318(2) 0.073(2) Uani 1 1 d . . . . .
C04H C 0.6043(2) 0.5426(2) 0.6534(2) 0.0634(19) Uani 1 1 d . . . . .
C04J C 0.82052(18) 0.8494(2) 0.7403(3) 0.074(2) Uani 1 1 d . . . . .
H04A H 0.845661 0.844604 0.741463 0.111 Uiso 1 1 calc R U . . .
H04B H 0.822941 0.860442 0.765533 0.111 Uiso 1 1 calc R U . . .
H04C H 0.806913 0.868718 0.719085 0.111 Uiso 1 1 calc R U . . .
C04K C 0.6091(2) 0.5053(2) 0.6317(2) 0.070(2) Uani 1 1 d . . . . .
H04D H 0.600734 0.511452 0.603333 0.084 Uiso 1 1 calc R U . . .
H04E H 0.593638 0.482731 0.634115 0.084 Uiso 1 1 calc R U . . .
C04O C 0.6788(2) 0.8376(2) 0.5501(2) 0.0666(19) Uani 1 1 d . . . . .
C04P C 0.8006(2) 0.7880(3) 0.6974(3) 0.085(3) Uani 1 1 d . . . . .
H04F H 0.791576 0.806130 0.674497 0.127 Uiso 1 1 calc R U . . .
H04G H 0.784698 0.763816 0.691094 0.127 Uiso 1 1 calc R U . . .
H04H H 0.826723 0.780228 0.704131 0.127 Uiso 1 1 calc R U . . .
C33 C 0.6494(2) 0.9804(3) 0.6781(3) 0.079(2) Uani 1 1 d D U . . .
H33A H 0.645040 1.003806 0.692197 0.095 Uiso 0.674(16) 1 calc R U P B 1
H33B H 0.676444 0.973241 0.691536 0.095 Uiso 0.674(16) 1 calc R U P B 1
H33C H 0.632780 1.002478 0.662195 0.095 Uiso 0.326(16) 1 calc R U P B 2
H33D H 0.665964 0.972043 0.665566 0.095 Uiso 0.326(16) 1 calc R U P B 2
C04T C 0.7415(2) 0.9912(3) 0.9003(3) 0.080(3) Uani 1 1 d . . . . .
C04X C 0.6412(2) 0.8210(2) 0.5328(2) 0.0602(18) Uani 1 1 d . . . . .
H04X H 0.632523 0.807366 0.508097 0.072 Uiso 1 1 calc R U . . .
C04Z C 0.34864(19) 0.8797(3) 0.5313(2) 0.088(3) Uani 1 1 d . . . . .
C5 C 0.39539(16) 0.4924(2) 0.49784(18) 0.0543(16) Uani 1 1 d . . . . .
C05G C 0.7597(3) 0.8041(3) 0.9365(2) 0.098(3) Uani 1 1 d . . . . .
H05E H 0.771938 0.822395 0.924920 0.148 Uiso 1 1 calc R U . . .
H05F H 0.778977 0.789757 0.958906 0.148 Uiso 1 1 calc R U . . .
H05G H 0.743729 0.819833 0.945653 0.148 Uiso 1 1 calc R U . . .
C05K C 0.7668(3) 0.9552(3) 0.9187(4) 0.118(4) Uani 1 1 d . . . . .
H05H H 0.791408 0.964592 0.938083 0.177 Uiso 1 1 calc R U . . .
H05I H 0.770029 0.939681 0.898003 0.177 Uiso 1 1 calc R U . . .
H05J H 0.755215 0.937917 0.931768 0.177 Uiso 1 1 calc R U . . .
C05N C 0.7172(3) 0.8749(3) 0.5212(3) 0.103(3) Uani 1 1 d . . . . .
H05K H 0.694683 0.890977 0.505727 0.155 Uiso 1 1 calc R U . . .
H05L H 0.732413 0.871881 0.506248 0.155 Uiso 1 1 calc R U . . .
H05M H 0.732091 0.888609 0.546232 0.155 Uiso 1 1 calc R U . . .
C05W C 0.7357(3) 1.0140(4) 0.9343(3) 0.112(4) Uani 1 1 d . . . . .
H05N H 0.724240 0.995555 0.946612 0.169 Uiso 1 1 calc R U . . .
H05O H 0.719074 1.037307 0.923284 0.169 Uiso 1 1 calc R U . . .
H05P H 0.760148 1.023280 0.954244 0.169 Uiso 1 1 calc R U . . .
C05Z C 0.7083(4) 0.7503(3) 0.9181(3) 0.115(4) Uani 1 1 d . . . . .
H05Q H 0.696868 0.769305 0.929854 0.172 Uiso 1 1 calc R U . . .
H05R H 0.722530 0.729734 0.937635 0.172 Uiso 1 1 calc R U . . .
H05S H 0.688516 0.737187 0.895150 0.172 Uiso 1 1 calc R U . . .
C6 C 0.42180(15) 0.50576(19) 0.53998(17) 0.0446(14) Uani 1 1 d . . . . .
C06J C 0.7395(4) 0.8103(5) 0.5585(4) 0.155(6) Uani 1 1 d . . . . .
H06A H 0.751937 0.826648 0.582484 0.233 Uiso 1 1 calc R U . . .
H06B H 0.757009 0.805496 0.546585 0.233 Uiso 1 1 calc R U . . .
H06C H 0.731641 0.784429 0.565346 0.233 Uiso 1 1 calc R U . . .
C7 C 0.42745(14) 0.54552(19) 0.55089(17) 0.0439(14) Uani 1 1 d . . . . .
H7 H 0.416724 0.565767 0.531259 0.053 Uiso 1 1 calc R U . . .
C8 C 0.44874(14) 0.55736(19) 0.59050(17) 0.0448(14) Uani 1 1 d . . . . .
C9 C 0.46483(14) 0.52768(17) 0.61844(15) 0.0360(12) Uani 1 1 d . . . . .
C10 C 0.45975(14) 0.48654(19) 0.60894(16) 0.0419(13) Uani 1 1 d . . . . .
C11 C 0.43783(16) 0.4770(2) 0.56914(17) 0.0461(14) Uani 1 1 d . . . . .
H11 H 0.433785 0.449329 0.561851 0.055 Uiso 1 1 calc R U . . .
C12 C 0.47140(15) 0.45310(18) 0.63986(17) 0.0444(13) Uani 1 1 d . . . . .
H12A H 0.470350 0.464721 0.663748 0.053 Uiso 1 1 calc R U . . .
H12B H 0.451558 0.432088 0.629847 0.053 Uiso 1 1 calc R U . . .
C13 C 0.50892(17) 0.43151(19) 0.65335(16) 0.0468(14) Uani 1 1 d . . . . .
C14 C 0.5101(2) 0.3891(2) 0.6515(2) 0.066(2) Uani 1 1 d . . . . .
H14 H 0.487280 0.374784 0.637244 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5433(2) 0.3675(2) 0.6699(2) 0.072(2) Uani 1 1 d . . . . .
C016 C 0.500000 0.5115(2) 0.750000 0.0344(17) Uani 1 2 d S T P . .
C16 C 0.57659(19) 0.3894(2) 0.69217(19) 0.0542(16) Uani 1 1 d . . . . .
H16 H 0.599536 0.375051 0.705589 0.065 Uiso 1 1 calc R U . . .
C017 C 0.500000 0.5585(2) 0.750000 0.0327(16) Uani 1 2 d S T P . .
C18 C 0.54316(16) 0.45092(17) 0.67363(16) 0.0402(13) Uani 1 1 d . . . . .
C19 C 0.57688(17) 0.43081(19) 0.69509(17) 0.0469(14) Uani 1 1 d . . . . .
C20 C 0.5443(3) 0.3215(3) 0.6679(4) 0.104(3) Uani 1 1 d . . . . .
C21 C 0.5051(3) 0.3021(3) 0.6521(4) 0.123(4) Uani 1 1 d . . . . .
H21A H 0.493752 0.307474 0.670426 0.184 Uiso 1 1 calc R U . . .
H21B H 0.507432 0.272801 0.649671 0.184 Uiso 1 1 calc R U . . .
H21C H 0.489145 0.313464 0.626160 0.184 Uiso 1 1 calc R U . . .
C22 C 0.5633(3) 0.3042(3) 0.7120(4) 0.115(4) Uani 1 1 d . . . . .
H22A H 0.590842 0.305434 0.722074 0.173 Uiso 1 1 calc R U . . .
H22B H 0.555497 0.276081 0.712106 0.173 Uiso 1 1 calc R U . . .
H22C H 0.555283 0.320493 0.728946 0.173 Uiso 1 1 calc R U . . .
C022 C 0.63045(14) 0.74308(18) 0.65297(16) 0.0375(13) Uani 1 1 d . . . . .
C023 C 0.59569(15) 0.65220(19) 0.59756(16) 0.0442(14) Uani 1 1 d . . . . .
C23 C 0.5687(5) 0.3104(4) 0.6475(5) 0.171(6) Uani 1 1 d . U . . .
H23A H 0.555594 0.317258 0.619449 0.257 Uiso 1 1 calc R U . . .
H23B H 0.573963 0.281381 0.650431 0.257 Uiso 1 1 calc R U . . .
H23C H 0.592462 0.325489 0.659449 0.257 Uiso 1 1 calc R U . . .
C24 C 0.61285(15) 0.46286(19) 0.76276(17) 0.0444(14) Uani 1 1 d . . . . .
C024 C 0.67109(16) 0.8399(2) 0.79726(17) 0.0463(14) Uani 1 1 d . . . . .
C25 C 0.62706(17) 0.4340(2) 0.7927(2) 0.0552(16) Uani 1 1 d . . . . .
H25 H 0.635262 0.408808 0.786877 0.066 Uiso 1 1 calc R U . . .
C025 C 0.73831(15) 0.8006(2) 0.74279(18) 0.0503(15) Uani 1 1 d . . . . .
H025 H 0.751891 0.783184 0.764375 0.060 Uiso 1 1 calc R U . . .
C26 C 0.62977(16) 0.4403(2) 0.83051(18) 0.0539(16) Uani 1 1 d . . . . .
C27 C 0.61611(15) 0.4776(2) 0.83705(17) 0.0487(15) Uani 1 1 d . . . . .
H27 H 0.616503 0.482603 0.862227 0.058 Uiso 1 1 calc R U . . .
C027 C 0.66996(15) 0.85206(19) 0.83190(17) 0.0460(14) Uani 1 1 d . . . . .
C28 C 0.60243(14) 0.50682(18) 0.80908(16) 0.0401(13) Uani 1 1 d . . . . .
C29 C 0.60067(14) 0.49949(19) 0.77154(16) 0.0402(13) Uani 1 1 d . . . . .
C30 C 0.41601(18) 0.4638(2) 0.4820(2) 0.0606(18) Uani 1 1 d . . . . .
H30A H 0.438732 0.477089 0.482959 0.091 Uiso 1 1 calc R U . . .
H30B H 0.399459 0.456638 0.454641 0.091 Uiso 1 1 calc R U . . .
H30C H 0.423140 0.439275 0.498207 0.091 Uiso 1 1 calc R U . . .
C32 C 0.3815(2) 0.5278(2) 0.4692(2) 0.0652(19) Uani 1 1 d . . . . .
H32A H 0.366784 0.546191 0.477701 0.098 Uiso 1 1 calc R U . . .
H32B H 0.365599 0.517676 0.442647 0.098 Uiso 1 1 calc R U . . .
H32C H 0.403161 0.542262 0.468841 0.098 Uiso 1 1 calc R U . . .
C033 C 0.73644(17) 0.8433(2) 0.6913(2) 0.0538(16) Uani 1 1 d . . . . .
H033 H 0.748869 0.855245 0.676997 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6484(2) 0.4096(3) 0.8646(2) 0.073(2) Uani 1 1 d . . . . .
C36 C 0.58969(15) 0.54737(18) 0.81877(17) 0.0423(13) Uani 1 1 d . . . . .
H36A H 0.570554 0.559359 0.794159 0.051 Uiso 1 1 calc R U . . .
H36B H 0.577602 0.542712 0.836875 0.051 Uiso 1 1 calc R U . . .
C036 C 0.67908(17) 0.8812(2) 0.64523(18) 0.0500(15) Uani 1 1 d . . . . .
H03F H 0.696673 0.903609 0.647763 0.060 Uiso 1 1 calc R U . . .
H03H H 0.656702 0.892856 0.647228 0.060 Uiso 1 1 calc R U . . .
C37 C 0.62144(14) 0.57671(18) 0.83749(16) 0.0386(12) Uani 1 1 d . . . . .
C38 C 0.64254(15) 0.5769(2) 0.87876(17) 0.0471(14) Uani 1 1 d . . . . .
H38 H 0.636586 0.558037 0.894386 0.057 Uiso 1 1 calc R U . . .
C038 C 0.62027(17) 0.63362(19) 0.58474(18) 0.0478(14) Uani 1 1 d . . . . .
C39 C 0.67207(15) 0.6043(2) 0.89729(17) 0.0470(15) Uani 1 1 d . . . . .
C40 C 0.7184(4) 0.5639(4) 0.9536(3) 0.135(5) Uani 1 1 d . . . . .
H40A H 0.729980 0.560334 0.982358 0.203 Uiso 1 1 calc R U . . .
H40B H 0.738272 0.566485 0.944368 0.203 Uiso 1 1 calc R U . . .
H40C H 0.702589 0.540506 0.941031 0.203 Uiso 1 1 calc R U . . .
C041 C 0.49405(18) 0.8290(2) 0.55278(18) 0.0573(17) Uani 1 1 d . . . . .
C41 C 0.6684(2) 0.6028(4) 0.9626(2) 0.114(4) Uani 1 1 d . . . . .
H41A H 0.682986 0.605895 0.991132 0.171 Uiso 1 1 calc R U . . .
H41B H 0.653942 0.577587 0.957093 0.171 Uiso 1 1 calc R U . . .
H41C H 0.651102 0.625685 0.952225 0.171 Uiso 1 1 calc R U . . .
C42 C 0.69462(16) 0.6016(2) 0.94310(16) 0.0518(16) Uani 1 1 d . . . . .
C43 C 0.7227(3) 0.6359(3) 0.9589(2) 0.088(3) Uani 1 1 d . . . . .
H43A H 0.709550 0.661757 0.950707 0.132 Uiso 1 1 calc R U . . .
H43B H 0.741744 0.633474 0.948539 0.132 Uiso 1 1 calc R U . . .
H43C H 0.735072 0.634521 0.987852 0.132 Uiso 1 1 calc R U . . .
C044 C 0.61798(18) 0.8245(2) 0.5512(2) 0.0548(16) Uani 1 1 d . . . . .
C44 C 0.67975(15) 0.6311(2) 0.87390(17) 0.0473(15) Uani 1 1 d . . . . .
H44 H 0.699529 0.649943 0.886479 0.057 Uiso 1 1 calc R U . . .
C45 C 0.63062(16) 0.6052(2) 0.81510(16) 0.0487(15) Uani 1 1 d . . . . .
C46 C 0.66039(14) 0.63263(18) 0.83239(16) 0.0405(13) Uani 1 1 d . . . . .
C047 C 0.6899(2) 0.8579(2) 0.5852(2) 0.0593(17) Uani 1 1 d . . . . .
H047 H 0.714399 0.869515 0.596717 0.071 Uiso 1 1 calc R U . . .
C48 C 0.8332(2) 0.6032(3) 0.8398(3) 0.098(3) Uani 1 1 d D . . . .
H48A H 0.820052 0.590111 0.813986 0.147 Uiso 1 1 calc R U . . .
H48B H 0.850584 0.583827 0.858595 0.147 Uiso 1 1 calc R U . . .
H48C H 0.847452 0.626463 0.837227 0.147 Uiso 1 1 calc R U . . .
C49 C 0.8047(2) 0.6172(4) 0.8545(3) 0.099(3) Uani 1 1 d D U . . .
C049 C 0.79864(18) 0.8094(2) 0.7319(2) 0.0653(19) Uani 1 1 d . . . . .
C052 C 0.8171(2) 0.7826(3) 0.7704(3) 0.083(3) Uani 1 1 d . . . . .
H05T H 0.843259 0.776327 0.775461 0.125 Uiso 1 1 calc R U . . .
H05U H 0.802844 0.757446 0.766584 0.125 Uiso 1 1 calc R U . . .
H05V H 0.816830 0.797433 0.792897 0.125 Uiso 1 1 calc R U . . .
C53 C 0.76979(19) 0.6379(3) 0.8232(2) 0.086(3) Uani 1 1 d . . . . .
C54 C 0.70418(16) 0.6569(2) 0.80154(17) 0.0474(15) Uani 1 1 d . . . . .
C55 C 0.73630(17) 0.6390(3) 0.82836(19) 0.067(2) Uani 1 1 d . . . . .
H55 H 0.736005 0.626912 0.851265 0.081 Uiso 1 1 calc R U . . .
C56 C 0.76908(18) 0.6534(3) 0.7887(2) 0.077(2) Uani 1 1 d . . . . .
H56 H 0.791323 0.651929 0.784577 0.093 Uiso 1 1 calc R U . . .
C1 C 0.7052(2) 0.8327(3) 0.5295(2) 0.080(2) Uani 1 1 d D . . . .
C57 C 0.70413(16) 0.67089(18) 0.76577(16) 0.0419(13) Uani 1 1 d . . . . .
C58 C 0.66909(15) 0.6634(2) 0.80905(17) 0.0468(15) Uani 1 1 d . . . . .
H58A H 0.671819 0.689713 0.822572 0.056 Uiso 1 1 calc R U . . .
H58B H 0.647053 0.665596 0.783109 0.056 Uiso 1 1 calc R U . . .
C59 C 0.73653(16) 0.6715(2) 0.75933(17) 0.0514(16) Uani 1 1 d . . . . .
C059 C 0.5815(2) 0.7990(3) 0.5372(2) 0.074(2) Uani 1 1 d . . . . .
H05W H 0.577561 0.786678 0.511543 0.089 Uiso 1 1 calc R U . . .
H05X H 0.586527 0.776472 0.556183 0.089 Uiso 1 1 calc R U . . .
C60 C 0.36052(18) 0.4715(3) 0.4981(2) 0.066(2) Uani 1 1 d . . . . .
H60A H 0.368154 0.446410 0.513394 0.099 Uiso 1 1 calc R U . . .
H60B H 0.342626 0.465305 0.470957 0.099 Uiso 1 1 calc R U . . .
H60C H 0.348521 0.489506 0.510189 0.099 Uiso 1 1 calc R U . . .
C134 C 0.7550(4) 0.6458(5) 0.5691(4) 0.149(5) Uani 1 1 d . U . . .
H13A H 0.733339 0.662468 0.552606 0.224 Uiso 1 1 d R U . . .
H13B H 0.746759 0.617948 0.569456 0.224 Uiso 1 1 d R U . . .
H13C H 0.773789 0.646318 0.558186 0.224 Uiso 1 1 d R U . . .
C4 C 0.7877(3) 0.7031(3) 0.6160(4) 0.119(4) Uani 1 1 d . U . . .
H4A H 0.815123 0.701426 0.631487 0.178 Uiso 1 1 calc R U . . .
H4B H 0.776681 0.718688 0.630752 0.178 Uiso 1 1 calc R U . . .
H4C H 0.782140 0.716418 0.590779 0.178 Uiso 1 1 calc R U . . .
C135 C 0.7715(3) 0.6616(3) 0.6086(3) 0.082(2) Uani 1 1 d . U . . .
C64 C 0.6276(3) 0.6997(4) 0.4888(3) 0.121(5) Uani 1 1 d . . . . .
H64A H 0.648389 0.681138 0.503446 0.181 Uiso 1 1 calc R U . . .
H64B H 0.630476 0.724388 0.504312 0.181 Uiso 1 1 calc R U . . .
H64C H 0.627956 0.706528 0.463516 0.181 Uiso 1 1 calc R U . . .
C65 C 0.5821(3) 0.6417(3) 0.4560(2) 0.079(2) Uani 1 1 d . . . . .
H65A H 0.579301 0.648793 0.429502 0.119 Uiso 1 1 calc R U . . .
H65B H 0.558613 0.629433 0.454216 0.119 Uiso 1 1 calc R U . . .
H65C H 0.602813 0.622324 0.467996 0.119 Uiso 1 1 calc R U . . .
C66 C 0.5906(2) 0.6797(2) 0.4815(2) 0.068(2) Uani 1 1 d . . . . .
C67 C 0.5595(3) 0.7101(3) 0.4581(2) 0.091(3) Uani 1 1 d . . . . .
H67A H 0.563514 0.735230 0.473205 0.137 Uiso 1 1 calc R U . . .
H67B H 0.534877 0.698709 0.453389 0.137 Uiso 1 1 calc R U . . .
H67C H 0.560278 0.715755 0.432735 0.137 Uiso 1 1 calc R U . . .
C68 C 0.45029(17) 0.60157(18) 0.60193(19) 0.0479(14) Uani 1 1 d . . . . .
H68A H 0.426105 0.608246 0.602984 0.057 Uiso 1 1 calc R U . . .
H68B H 0.470354 0.604487 0.629087 0.057 Uiso 1 1 calc R U . . .
C69 C 0.45714(17) 0.63278(19) 0.57670(19) 0.0496(15) Uani 1 1 d . . . . .
C70 C 0.42841(18) 0.6532(2) 0.5474(2) 0.0599(18) Uani 1 1 d . . . . .
H70 H 0.403195 0.645076 0.540902 0.072 Uiso 1 1 calc R U . . .
C71 C 0.4346(2) 0.6858(3) 0.5264(2) 0.080(2) Uani 1 1 d . . . . .
C72 C 0.47008(19) 0.7002(2) 0.53960(19) 0.0623(19) Uani 1 1 d . . . . .
H72 H 0.474195 0.724493 0.528515 0.075 Uiso 1 1 calc R U . . .
C73 C 0.50139(17) 0.6806(2) 0.56920(18) 0.0492(15) Uani 1 1 d . . . . .
C31 C 0.49416(17) 0.6456(2) 0.5858(2) 0.0528(15) Uani 1 1 d . . . . .
C76 C 0.4006(3) 0.7083(4) 0.4931(3) 0.108(4) Uani 1 1 d . . . . .
C81 C 0.43950(17) 0.9093(2) 0.6208(2) 0.0566(16) Uani 1 1 d . . . . .
C82 C 0.38921(18) 0.8804(3) 0.5627(2) 0.069(2) Uani 1 1 d . . . . .
C83 C 0.41529(18) 0.8525(2) 0.5607(2) 0.0623(18) Uani 1 1 d . . . . .
H83 H 0.406969 0.832921 0.540203 0.075 Uiso 1 1 calc R U . . .
C84 C 0.45334(16) 0.8526(2) 0.5882(2) 0.0544(16) Uani 1 1 d . . . . .
C85 C 0.48033(16) 0.8216(2) 0.58453(18) 0.0515(15) Uani 1 1 d . . . . .
H85A H 0.502664 0.819959 0.610289 0.062 Uiso 1 1 calc R U . . .
H85B H 0.467775 0.794885 0.579540 0.062 Uiso 1 1 calc R U . . .
C86 C 0.4726(2) 0.8467(3) 0.5181(2) 0.090(3) Uani 1 1 d . U . . .
H86 H 0.448960 0.857937 0.514249 0.108 Uiso 1 1 calc DR U . . .
C87 C 0.40238(18) 0.9085(3) 0.5928(2) 0.0646(19) Uani 1 1 d . . . . .
H87 H 0.385297 0.927986 0.594382 0.077 Uiso 1 1 calc R U . . .
C88 C 0.45180(17) 0.9399(2) 0.65386(19) 0.0568(17) Uani 1 1 d . . . . .
H88A H 0.430525 0.945031 0.660910 0.068 Uiso 1 1 calc R U . . .
H88B H 0.472720 0.928281 0.677345 0.068 Uiso 1 1 calc R U . . .
C89 C 0.46447(17) 0.9794(2) 0.64414(18) 0.0523(16) Uani 1 1 d . . . . .
C90 C 0.4388(2) 1.0096(3) 0.62399(19) 0.075(2) Uani 1 1 d . . . . .
H90 H 0.412693 1.004508 0.616106 0.090 Uiso 1 1 calc R U . . .
C91 C 0.4495(2) 1.0476(3) 0.6147(2) 0.071(2) Uani 1 1 d . . . . .
C92 C 0.4869(2) 1.0539(2) 0.6261(2) 0.0638(19) Uani 1 1 d . . . . .
H92 H 0.494704 1.079098 0.619955 0.077 Uiso 1 1 calc R U . . .
C93 C 0.51500(18) 1.0247(2) 0.64681(18) 0.0512(15) Uani 1 1 d . . . . .
C94 C 0.50331(16) 0.9881(2) 0.65455(17) 0.0477(15) Uani 1 1 d . . . . .
C95 C 0.55573(18) 1.0339(2) 0.65706(19) 0.0534(16) Uani 1 1 d . . . . .
H95A H 0.557129 1.050091 0.635453 0.064 Uiso 1 1 calc R U . . .
H95B H 0.569237 1.008204 0.658782 0.064 Uiso 1 1 calc R U . . .
C96 C 0.57576(17) 1.0570(2) 0.69588(19) 0.0489(15) Uani 1 1 d . . . . .
C97 C 0.57882(19) 1.0982(2) 0.6975(2) 0.0554(16) Uani 1 1 d . . . . .
H97 H 0.570093 1.112793 0.673413 0.067 Uiso 1 1 calc R U . . .
C98 C 0.5940(2) 1.1198(2) 0.7327(2) 0.0578(16) Uani 1 1 d . . . . .
C99 C 0.60565(18) 1.0976(2) 0.7676(2) 0.0579(17) Uani 1 1 d . . . . .
H99 H 0.615208 1.111819 0.791945 0.069 Uiso 1 1 calc R U . . .
C100 C 0.60386(16) 1.0557(2) 0.76822(19) 0.0488(15) Uani 1 1 d . . . . .
C101 C 0.58997(16) 1.0349(2) 0.73166(19) 0.0467(14) Uani 1 1 d . . . . .
C102 C 0.60939(17) 1.03320(19) 0.80563(19) 0.0487(14) Uani 1 1 d . . . . .
H10A H 0.584729 1.021361 0.801273 0.058 Uiso 1 1 calc R U . . .
H10B H 0.615568 1.053587 0.826836 0.058 Uiso 1 1 calc R U . . .
C103 C 0.63897(17) 0.99932(19) 0.82174(18) 0.0480(14) Uani 1 1 d . . . . .
C104 C 0.62977(15) 0.95832(18) 0.81489(16) 0.0403(13) Uani 1 1 d . . . . .
C105 C 0.65511(16) 0.9278(2) 0.83479(17) 0.0478(14) Uani 1 1 d . . . . .
C106 C 0.69170(16) 0.9393(2) 0.86160(19) 0.0534(16) Uani 1 1 d . . . . .
H106 H 0.709869 0.919010 0.874941 0.064 Uiso 1 1 calc R U . . .
C107 C 0.70166(19) 0.9798(2) 0.8689(2) 0.0620(18) Uani 1 1 d . . . . .
C108 C 0.64268(16) 0.88502(18) 0.83204(17) 0.0449(14) Uani 1 1 d . . . . .
H10C H 0.619133 0.882123 0.807564 0.054 Uiso 1 1 calc R U . . .
H10D H 0.636281 0.879673 0.854497 0.054 Uiso 1 1 calc R U . . .
C111 C 0.5992(3) 1.1660(3) 0.7331(3) 0.088(3) Uani 1 1 d . U . . .
C112 C 0.5206(3) 0.8339(4) 0.4949(2) 0.100(3) Uani 1 1 d . U . . .
H112 H 0.528791 0.834546 0.474453 0.120 Uiso 1 1 calc R U . . .
C114 C 0.4840(3) 0.8491(4) 0.4869(3) 0.117(3) Uani 1 1 d . U . . .
C117 C 0.5978(4) 1.1860(3) 0.7686(3) 0.118(4) Uani 1 1 d . . . . .
H11A H 0.572159 1.195552 0.761899 0.176 Uiso 1 1 calc R U . . .
H11B H 0.615285 1.208939 0.776794 0.176 Uiso 1 1 calc R U . . .
H11C H 0.605172 1.166435 0.790306 0.176 Uiso 1 1 calc R U . . .
C119 C 0.3241(2) 0.9081(4) 0.5436(3) 0.121(4) Uani 1 1 d . U . . .
H11D H 0.320898 0.896269 0.566001 0.181 Uiso 1 1 calc R U . . .
H11E H 0.299365 0.911668 0.521372 0.181 Uiso 1 1 calc R U . . .
H11F H 0.336565 0.934470 0.551360 0.181 Uiso 1 1 calc R U . . .
C121 C 0.7619(3) 0.7435(3) 0.8994(3) 0.118(4) Uani 1 1 d . U . . .
H12C H 0.747634 0.725020 0.877747 0.177 Uiso 1 1 calc R U . . .
H12D H 0.775122 0.728051 0.923811 0.177 Uiso 1 1 calc R U . . .
H12E H 0.780329 0.758346 0.893161 0.177 Uiso 1 1 calc R U . . .
C123 C 0.5922(5) 0.7957(6) 0.7943(6) 0.189(5) Uani 1 1 d D U . . .
H12F H 0.585657 0.811607 0.769805 0.226 Uiso 1 1 calc R U . . .
H12G H 0.615098 0.808961 0.814077 0.226 Uiso 1 1 calc R U . . .
C2 C 0.6877(3) 0.8104(4) 0.4923(3) 0.140(5) Uani 1 1 d D U . . .
H2A H 0.680440 0.783341 0.497197 0.210 Uiso 1 1 d R U . . .
H2B H 0.665200 0.825031 0.474267 0.210 Uiso 1 1 d R U . . .
H2C H 0.705550 0.808051 0.480377 0.210 Uiso 1 1 d R U . . .
C129 C 0.4187(3) 1.0776(3) 0.5898(3) 0.096(3) Uani 1 1 d D . . . .
C131 C 0.4244(5) 0.8989(4) 0.4522(4) 0.169(6) Uani 1 1 d D U . . .
H13D H 0.407018 0.875971 0.442381 0.253 Uiso 1 1 calc R U . C 2
H13E H 0.413842 0.922245 0.434793 0.253 Uiso 1 1 calc R U . C 2
H13F H 0.427879 0.905735 0.478984 0.253 Uiso 1 1 calc DR U . C 2
N4 N 0.6076(4) 0.7597(5) 0.7857(5) 0.193(5) Uani 1 1 d D U . . .
H4 H 0.596155 0.753046 0.759368 0.232 Uiso 1 1 d R U . . .
C145 C 0.5637(5) 0.8091(6) 0.8067(5) 0.191(5) Uani 1 1 d D U . . .
C137 C 0.61156(16) 0.45341(19) 0.72171(18) 0.0447(14) Uani 1 1 d . . . . .
H13G H 0.612808 0.479124 0.708789 0.054 Uiso 1 1 calc R U . . .
H13H H 0.634049 0.437245 0.725294 0.054 Uiso 1 1 calc R U . . .
N5 N 0.6012(5) 0.7008(6) 0.8814(4) 0.222(6) Uani 1 1 d D U . . .
H5A H 0.596783 0.727956 0.882139 0.266 Uiso 1 1 d R U . . .
H5B H 0.626584 0.696886 0.889609 0.266 Uiso 1 1 d R U . . .
C140 C 0.5408(4) 0.6766(5) 0.8254(5) 0.131(4) Uani 1 1 d . U . . .
C141 C 0.5811(4) 0.6860(5) 0.8415(5) 0.152(5) Uani 1 1 d D U . . .
H14A H 0.594186 0.661175 0.839261 0.183 Uiso 1 1 calc R U . . .
H14B H 0.584399 0.706336 0.823761 0.183 Uiso 1 1 calc R U . . .
C142 C 0.7597(2) 1.0199(3) 0.8813(3) 0.110(4) Uani 1 1 d . U . . .
H14C H 0.784083 1.029137 0.901403 0.166 Uiso 1 1 calc R U . . .
H14D H 0.743159 1.043270 0.870168 0.166 Uiso 1 1 calc R U . . .
H14E H 0.763429 1.005709 0.860310 0.166 Uiso 1 1 calc R U . . .
N1 N 0.6522(4) 0.4932(4) 0.6510(4) 0.154(4) Uani 1 1 d . U . . .
H1A H 0.665793 0.511769 0.644050 0.185 Uiso 1 1 d R U . . .
H1B H 0.655393 0.468170 0.642233 0.185 Uiso 1 1 d R U . . .
C122 C 0.8065(3) 0.6369(4) 0.6282(4) 0.130(4) Uani 1 1 d . U . . .
H12H H 0.800441 0.608332 0.621925 0.195 Uiso 1 1 calc R U . . .
H12I H 0.816828 0.640767 0.656893 0.195 Uiso 1 1 calc R U . . .
H12J H 0.825075 0.645554 0.618735 0.195 Uiso 1 1 calc R U . . .
Ti8 Ti 0.56291(4) 0.61947(12) 0.65525(8) 0.0436(10) Uani 0.797(11) 1 d . . P A
1
C61 C 0.6465(10) 0.4269(10) 0.9059(9) 0.078(10) Uani 0.269(16) 1 d . U P D 1
H61A H 0.664712 0.448916 0.917079 0.117 Uiso 0.269(16) 1 calc R U P D 1
H61B H 0.652494 0.404958 0.925203 0.117 Uiso 0.269(16) 1 calc R U P D 1
H61C H 0.621015 0.437034 0.899566 0.117 Uiso 0.269(16) 1 calc R U P D 1
C144 C 0.6096(13) 0.3769(11) 0.8516(12) 0.103(14) Uani 0.269(16) 1 d . . P D 1
H14F H 0.587337 0.392418 0.848904 0.154 Uiso 0.269(16) 1 calc R U P D 1
H14G H 0.615139 0.356358 0.872168 0.154 Uiso 0.269(16) 1 calc R U P D 1
H14H H 0.604691 0.363694 0.826415 0.154 Uiso 0.269(16) 1 calc R U P D 1
C17 C 0.3457(4) 0.8870(7) 0.4919(4) 0.069(6) Uani 0.48(2) 1 d . U P E 1
H17A H 0.358026 0.912695 0.491488 0.103 Uiso 0.48(2) 1 calc R U P E 1
H17B H 0.319077 0.888288 0.473146 0.103 Uiso 0.48(2) 1 calc R U P E 1
H17C H 0.358097 0.865010 0.484367 0.103 Uiso 0.48(2) 1 calc R U P E 1
N2 N 0.6399(4) 0.9922(5) 0.6365(4) 0.132(6) Uani 0.674(16) 1 d D U P B 1
H2D H 0.616719 1.004179 0.626005 0.159 Uiso 0.674(16) 1 d R U P B 1
H2E H 0.639219 0.969665 0.622123 0.159 Uiso 0.674(16) 1 d R U P B 1
C51 C 0.8207(6) 0.6505(8) 0.8904(6) 0.124(8) Uani 0.61(3) 1 d . U P F 1
H51A H 0.839455 0.637751 0.914329 0.186 Uiso 0.61(3) 1 calc R U P F 1
H51B H 0.799762 0.660740 0.895654 0.186 Uiso 0.61(3) 1 calc R U P F 1
H51C H 0.832384 0.673051 0.882719 0.186 Uiso 0.61(3) 1 calc R U P F 1
C77 C 0.3734(5) 0.7286(6) 0.5177(6) 0.103(7) Uani 0.56(2) 1 d . U P G 1
H77A H 0.358281 0.706986 0.521680 0.154 Uiso 0.56(2) 1 calc R U P G 1
H77B H 0.356703 0.749926 0.501351 0.154 Uiso 0.56(2) 1 calc R U P G 1
H77C H 0.390522 0.739822 0.543297 0.154 Uiso 0.56(2) 1 calc R U P G 1
C79 C 0.4104(7) 0.7441(8) 0.4776(8) 0.125(9) Uani 0.56(2) 1 d . U P G 1
H79A H 0.419659 0.764909 0.498226 0.187 Uiso 0.56(2) 1 calc R U P G 1
H79B H 0.388028 0.754262 0.455112 0.187 Uiso 0.56(2) 1 calc R U P G 1
H79C H 0.430077 0.737582 0.468991 0.187 Uiso 0.56(2) 1 calc R U P G 1
C109 C 0.4576(8) 0.8507(10) 0.4426(9) 0.124(8) Uani 0.477(15) 1 d . U P H 1
C115 C 0.4212(7) 1.0896(9) 0.5543(6) 0.121(8) Uani 0.527(17) 1 d D U P I 1
H11G H 0.445325 1.103281 0.560963 0.182 Uiso 0.527(17) 1 calc R U P I 1
H11H H 0.400448 1.108096 0.539461 0.182 Uiso 0.527(17) 1 calc R U P I 1
H11I H 0.419541 1.065682 0.538218 0.182 Uiso 0.527(17) 1 calc R U P I 1
C118 C 0.6213(7) 1.1790(7) 0.7129(9) 0.115(9) Uani 0.495(18) 1 d . U P J 1
H11J H 0.646058 1.165831 0.724613 0.173 Uiso 0.495(18) 1 calc R U P J 1
H11K H 0.624666 1.208417 0.715346 0.173 Uiso 0.495(18) 1 calc R U P J 1
H11L H 0.608352 1.171726 0.684892 0.173 Uiso 0.495(18) 1 calc R U P J 1
C125 C 0.4200(8) 1.1106(8) 0.6250(8) 0.133(9) Uani 0.527(17) 1 d . U P I 1
H12K H 0.421706 1.095673 0.648317 0.200 Uiso 0.527(17) 1 calc R U P I 1
H12L H 0.397005 1.127053 0.614698 0.200 Uiso 0.527(17) 1 calc R U P I 1
H12M H 0.442048 1.128275 0.632356 0.200 Uiso 0.527(17) 1 calc R U P I 1
C128 C 0.3764(5) 1.0591(8) 0.5827(7) 0.112(9) Uani 0.527(17) 1 d . . P I 1
H12N H 0.373074 1.032228 0.570676 0.168 Uiso 0.527(17) 1 d R U P I 1
H12O H 0.356484 1.077168 0.565126 0.168 Uiso 0.527(17) 1 d R U P I 1
H12P H 0.374794 1.057067 0.608106 0.168 Uiso 0.527(17) 1 d R U P I 1
C130 C 0.3324(4) 0.8374(5) 0.5319(6) 0.080(7) Uani 0.48(2) 1 d . U P E 1
H13I H 0.339586 0.818807 0.515813 0.120 Uiso 0.48(2) 1 calc R U P E 1
H13J H 0.304875 0.838970 0.521058 0.120 Uiso 0.48(2) 1 calc R U P E 1
H13K H 0.342523 0.827447 0.559109 0.120 Uiso 0.48(2) 1 calc R U P E 1
C132 C 0.4225(5) 0.8284(5) 0.4286(6) 0.123(9) Uani 0.477(15) 1 d D U P H 1
H13L H 0.423637 0.799809 0.422352 0.185 Uiso 0.477(15) 1 d R U P H 1
H13M H 0.404837 0.842589 0.404922 0.185 Uiso 0.477(15) 1 d R U P H 1
H13N H 0.413937 0.830809 0.449552 0.185 Uiso 0.477(15) 1 d R U P H 1
C133 C 0.4686(8) 0.8369(12) 0.4108(11) 0.164(11) Uani 0.477(15) 1 d D U P H 1
H13O H 0.475430 0.859966 0.398614 0.245 Uiso 0.477(15) 1 d R U P H 1
H13P H 0.447060 0.822716 0.390664 0.245 Uiso 0.477(15) 1 d R U P H 1
H13Q H 0.490120 0.818396 0.422054 0.245 Uiso 0.477(15) 1 d R U P H 1
C138 C 0.5558(5) 1.1845(5) 0.7016(6) 0.075(6) Uani 0.495(18) 1 d . U P J 1
H13R H 0.551932 1.180348 0.674228 0.112 Uiso 0.495(18) 1 calc R U P J 1
H13S H 0.554557 1.213485 0.706452 0.112 Uiso 0.495(18) 1 calc R U P J 1
H13T H 0.536049 1.170306 0.706183 0.112 Uiso 0.495(18) 1 calc R U P J 1
Ti8A Ti 0.56704(13) 0.5989(3) 0.6428(2) 0.028(3) Uani 0.203(11) 1 d . . P A 2
C63 C 0.6223(4) 0.4000(4) 0.8829(4) 0.083(5) Uani 0.731(16) 1 d . U P D 2
H63A H 0.617879 0.424329 0.895167 0.125 Uiso 0.731(16) 1 calc R U P D 2
H63B H 0.633611 0.379006 0.903032 0.125 Uiso 0.731(16) 1 calc R U P D 2
H63C H 0.598345 0.390157 0.862516 0.125 Uiso 0.731(16) 1 calc R U P D 2
C62 C 0.6622(4) 0.3728(4) 0.8523(4) 0.099(5) Uani 0.731(16) 1 d . . P D 2
H62A H 0.640687 0.357793 0.833040 0.148 Uiso 0.731(16) 1 calc R U P D 2
H62B H 0.675903 0.355806 0.875424 0.148 Uiso 0.731(16) 1 calc R U P D 2
H62C H 0.679080 0.380617 0.840252 0.148 Uiso 0.731(16) 1 calc R U P D 2
C19A C 0.3484(9) 0.9191(11) 0.5002(10) 0.150(12) Uani 0.52(2) 1 d . U P E 2
H19A H 0.360864 0.942784 0.516051 0.226 Uiso 0.52(2) 1 calc R U P E 2
H19B H 0.322357 0.925878 0.482335 0.226 Uiso 0.52(2) 1 calc R U P E 2
H19C H 0.361993 0.910615 0.484636 0.226 Uiso 0.52(2) 1 calc R U P E 2
C24A C 0.4096(8) 0.7088(9) 0.4534(7) 0.116(10) Uani 0.44(2) 1 d . U P G 2
H24A H 0.433922 0.722095 0.459978 0.174 Uiso 0.44(2) 1 calc R U P G 2
H24B H 0.389659 0.723629 0.432018 0.174 Uiso 0.44(2) 1 calc R U P G 2
H24C H 0.410648 0.680999 0.444902 0.174 Uiso 0.44(2) 1 calc R U P G 2
C35 C 0.6849(3) 0.4261(4) 0.8941(4) 0.149(5) Uani 1 1 d . U . K 2
H35A H 0.705301 0.417713 0.887259 0.224 Uiso 1 1 calc R U . K 2
H35B H 0.689721 0.415860 0.920419 0.224 Uiso 1 1 calc R U . K 2
H35C H 0.683563 0.455719 0.894163 0.224 Uiso 1 1 calc R U . K 2
C47 C 0.7979(5) 0.5812(6) 0.8738(7) 0.121(8) Uani 0.61(3) 1 d D U P F 2
H47A H 0.795957 0.557296 0.857662 0.181 Uiso 0.61(3) 1 calc R U P F 2
H47B H 0.774275 0.584717 0.876615 0.181 Uiso 0.61(3) 1 calc R U P F 2
H47C H 0.818789 0.577812 0.899960 0.181 Uiso 0.61(3) 1 calc R U P F 2
C50 C 0.8246(11) 0.6594(7) 0.8656(16) 0.176(18) Uani 0.39(3) 1 d D U P F 2
H50A H 0.851241 0.655626 0.883586 0.263 Uiso 0.39(3) 1 calc R U P F 2
H50B H 0.812369 0.675936 0.878490 0.263 Uiso 0.39(3) 1 calc R U P F 2
H50C H 0.822690 0.673037 0.841535 0.263 Uiso 0.39(3) 1 calc R U P F 2
C78 C 0.3990(7) 0.7510(8) 0.5005(8) 0.102(9) Uani 0.44(2) 1 d . U P G 2
H78A H 0.391490 0.754742 0.522155 0.153 Uiso 0.44(2) 1 calc R U P G 2
H78B H 0.380518 0.764109 0.476616 0.153 Uiso 0.44(2) 1 calc R U P G 2
H78C H 0.423886 0.763084 0.507747 0.153 Uiso 0.44(2) 1 calc R U P G 2
C80 C 0.3397(7) 0.8496(9) 0.4999(7) 0.128(10) Uani 0.52(2) 1 d . U P E 2
H80A H 0.361938 0.845065 0.494714 0.192 Uiso 0.52(2) 1 calc R U P E 2
H80B H 0.318841 0.859417 0.475763 0.192 Uiso 0.52(2) 1 calc R U P E 2
H80C H 0.332426 0.824170 0.508123 0.192 Uiso 0.52(2) 1 calc R U P E 2
C110 C 0.6487(5) 1.1704(6) 0.7510(6) 0.089(6) Uani 0.505(18) 1 d . U P J 2
H11M H 0.660942 1.157207 0.776833 0.133 Uiso 0.505(18) 1 calc R U P J 2
H11N H 0.655753 1.199043 0.753630 0.133 Uiso 0.505(18) 1 calc R U P J 2
H11O H 0.656919 1.157388 0.732443 0.133 Uiso 0.505(18) 1 calc R U P J 2
C113 C 0.4803(7) 0.9182(8) 0.4510(6) 0.126(8) Uani 0.523(15) 1 d . U P H 2
H11P H 0.490797 0.932577 0.476287 0.189 Uiso 0.523(15) 1 calc R U P H 2
H11Q H 0.465115 0.936954 0.429887 0.189 Uiso 0.523(15) 1 calc R U P H 2
H11R H 0.500909 0.907499 0.445502 0.189 Uiso 0.523(15) 1 calc R U P H 2
C116 C 0.3928(5) 1.0891(6) 0.6061(5) 0.070(6) Uani 0.473(17) 1 d D U P I 2
H11S H 0.380189 1.064934 0.609816 0.105 Uiso 0.473(17) 1 calc R U P I 2
H11T H 0.373924 1.107697 0.587943 0.105 Uiso 0.473(17) 1 calc R U P I 2
H11U H 0.406661 1.102442 0.631604 0.105 Uiso 0.473(17) 1 calc R U P I 2
C120 C 0.5842(7) 1.1860(6) 0.6960(5) 0.095(7) Uani 0.505(18) 1 d . U P J 2
H12Q H 0.594915 1.174042 0.679082 0.142 Uiso 0.505(18) 1 calc R U P J 2
H12R H 0.590684 1.214742 0.699953 0.142 Uiso 0.505(18) 1 calc R U P J 2
H12S H 0.556742 1.182901 0.683494 0.142 Uiso 0.505(18) 1 calc R U P J 2
C124 C 0.4601(8) 0.8652(7) 0.4177(5) 0.138(9) Uani 0.523(15) 1 d D U P H 2
H12T H 0.485171 0.867792 0.418029 0.207 Uiso 0.523(15) 1 calc R U P H 2
H12U H 0.441131 0.876352 0.392922 0.207 Uiso 0.523(15) 1 calc R U P H 2
H12V H 0.454655 0.836669 0.419771 0.207 Uiso 0.523(15) 1 calc R U P H 2
C126 C 0.4372(5) 1.1187(6) 0.5848(7) 0.084(6) Uani 0.473(17) 1 d . U P I 2
H12W H 0.456800 1.127035 0.610506 0.125 Uiso 0.473(17) 1 calc R U P I 2
H12X H 0.417763 1.139670 0.574784 0.125 Uiso 0.473(17) 1 calc R U P I 2
H12Y H 0.448446 1.114689 0.566197 0.125 Uiso 0.473(17) 1 calc R U P I 2
C127 C 0.4004(7) 1.0590(8) 0.5471(6) 0.104(8) Uani 0.473(17) 1 d . U P I 2
H12Z H 0.420111 1.053169 0.538341 0.156 Uiso 0.473(17) 1 calc R U P I 2
H H 0.382411 1.078397 0.528953 0.156 Uiso 0.473(17) 1 calc R U P I 2
HA H 0.387141 1.034000 0.547426 0.156 Uiso 0.473(17) 1 calc R U P I 2
C136 C 0.4592(5) 0.8886(6) 0.4526(4) 0.075(5) Uani 0.523(15) 1 d D U P H 2
C52 C 0.8098(7) 0.6156(10) 0.8951(4) 0.086(9) Uani 0.39(3) 1 d D U P F 3
H52A H 0.798312 0.590883 0.899348 0.129 Uiso 0.39(3) 1 calc R U P F 3
H52B H 0.797849 0.639212 0.900775 0.129 Uiso 0.39(3) 1 calc R U P F 3
H52C H 0.836846 0.615677 0.912656 0.129 Uiso 0.39(3) 1 calc R U P F 3
C75 C 0.3706(4) 0.6791(5) 0.4703(4) 0.179(7) Uani 1 1 d . U . L 3
H75A H 0.382184 0.653444 0.468186 0.268 Uiso 1 1 calc R U . L 3
H75B H 0.355596 0.689875 0.443824 0.268 Uiso 1 1 calc R U . L 3
H75C H 0.354339 0.674519 0.483802 0.268 Uiso 1 1 calc R U . L 3
O1A O 0.5267(5) 0.6367(9) 0.6294(10) 0.040(9) Uani 0.24(3) 1 d . . P A 2
N3 N 0.6756(7) 0.9965(9) 0.7248(9) 0.112(8) Uani 0.326(16) 1 d . U P B 2
H3A H 0.696895 1.008920 0.725946 0.135 Uiso 0.326(16) 1 d R U P B 2
H3B H 0.682374 0.974910 0.741576 0.135 Uiso 0.326(16) 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti5 3.2167(13) . ?
Ti1 O0A 2.127(4) . ?
Ti1 O00B 2.093(4) . ?
Ti1 O00I 1.840(4) . ?
Ti1 O00K 1.842(4) . ?
Ti1 O00Q 1.796(4) . ?
Ti1 O09 2.117(4) . ?
Ti2 O00H 2.084(4) . ?
Ti2 O00J 2.131(4) . ?
Ti2 O00L 1.861(4) . ?
Ti2 O00N 1.799(4) . ?
Ti2 O00O 2.099(4) . ?
Ti2 O00U 1.824(4) . ?
Ti2 Ti8 3.0917(19) . ?
Ti3 Ti6 3.2230(15) . ?
Ti3 O00D 2.118(4) 2_656 ?
Ti3 O00G 2.121(4) . ?
Ti3 O00M 1.830(4) . ?
Ti3 O00R 2.112(4) . ?
Ti3 O00T 1.839(4) . ?
Ti3 O00V 1.801(4) . ?
Ti4 Ti7 3.1194(15) . ?
Ti4 O00C 2.096(4) . ?
Ti4 O00F 1.855(4) . ?
Ti4 O00P 1.846(4) . ?
Ti4 O00S 2.132(4) . ?
Ti4 O00W 2.072(4) . ?
Ti4 O00Y 1.800(4) . ?
Ti5 Na01 3.596(4) . ?
Ti5 O00B 2.028(4) . ?
Ti5 O00E 1.882(4) . ?
Ti5 O00K 2.172(4) . ?
Ti5 O00U 1.973(4) . ?
Ti5 O013 1.735(4) . ?
Ti5 O014 2.116(5) . ?
Ti5 Ti8 3.1092(17) . ?
Ti5 Ti8A 3.206(6) . ?
Ti6 Ti7 3.1244(15) . ?
Ti6 Na00 3.583(4) 2_656 ?
Ti6 O00P 1.967(4) . ?
Ti6 O00R 2.015(4) . ?
Ti6 O00T 2.167(4) . ?
Ti6 O011 2.150(4) . ?
Ti6 O012 1.891(4) . ?
Ti6 O015 1.758(4) . ?
Ti7 Na00 3.662(4) 2_656 ?
Ti7 O00P 2.068(4) . ?
Ti7 O00T 1.925(4) . ?
Ti7 O00W 2.061(4) . ?
Ti7 O00Z 2.162(4) . ?
Ti7 O01A 1.822(5) . ?
Ti7 O018 1.838(5) . ?
Na00 Na00 3.677(7) 2_656 ?
Na00 O00D 2.471(5) . ?
Na00 O01A 2.581(6) 2_656 ?
Na00 O05A 2.436(8) 2_656 ?
Na00 O05A 2.379(8) . ?
Na00 O05F 2.307(10) . ?
Na00 O012 2.565(6) 2_656 ?
Na01 Na01 3.715(8) 2_656 ?
Na01 O0A 2.436(5) . ?
Na01 O00E 2.598(5) . ?
Na01 O02W 2.577(7) . ?
Na01 O05S 2.323(9) . ?
Na01 O056 2.419(10) . ?
Na01 O056 2.488(10) 2_656 ?
Na01 Ti8 3.702(6) . ?
O0A C017 1.248(5) . ?
O00B C29 1.385(7) . ?
O00C C01M 1.253(7) . ?
O00D C01G 1.252(5) . ?
O00E C45 1.379(7) . ?
O00F C02H 1.351(7) . ?
O00G C01J 1.241(5) . ?
O00H C023 1.397(7) . ?
O00H Ti8 2.033(4) . ?
O00H Ti8A 2.079(7) . ?
O00I C9 1.379(6) . ?
O00J C022 1.247(7) . ?
O00K Ti8 1.907(4) . ?
O00K Ti8A 2.026(7) . ?
O00L C57 1.350(7) . ?
O00M C104 1.379(6) . ?
O00N C01U 1.376(7) . ?
O00O C01M 1.236(7) . ?
O00Q C18 1.364(7) . ?
O00R C94 1.400(7) . ?
O00S C022 1.248(7) . ?
O00U Ti8 2.060(4) . ?
O00U Ti8A 2.426(10) . ?
O00V C101 1.325(7) . ?
O00W C03D 1.388(7) . ?
O00Y C03B 1.377(7) . ?
O00Z C03I 1.243(7) . ?
O1 C31 1.331(8) . ?
O1 Ti8 1.839(10) . ?
O02W Ti8 1.886(7) . ?
O02W O1A 1.73(4) . ?
O05A C145 1.235(19) . ?
O05F H05A 0.9496 . ?
O05F H05B 0.9468 . ?
O05S H05C 0.8986 . ?
O05S H05D 0.8978 . ?
O06B C140 1.349(17) . ?
O09 C016 1.241(5) . ?
O011 C03I 1.261(7) . ?
O012 C03M 1.360(7) . ?
O014 C04H 1.214(8) . ?
O17 C145 1.471(10) . ?
O018 C024 1.386(7) . ?
O019 C04H 1.271(9) . ?
O019 Ti8 2.149(9) . ?
O019 Ti8A 1.283(16) . ?
O056 C140 1.239(16) . ?
C01G C01J 1.538(12) . ?
C01K C01Z 1.527(8) . ?
C01K C02G 1.408(8) . ?
C01K C024 1.367(9) . ?
C01M C022 1.540(7) . ?
C01S C01U 1.415(8) . ?
C01S C02N 1.528(9) . ?
C01S C03L 1.373(9) . ?
C01T C01U 1.359(9) . ?
C01T C03C 1.385(8) . ?
C01T C03F 1.504(8) . ?
C01Z H01A 0.9900 . ?
C01Z H01B 0.9900 . ?
C01Z C02P 1.498(9) . ?
C02G H02G 0.9500 . ?
C02G C02Y 1.388(10) . ?
C02H C04C 1.396(9) . ?
C02H C041 1.411(9) . ?
C02K C03D 1.416(9) . ?
C02K C033 1.401(8) . ?
C02K C036 1.513(9) . ?
C02L C03G 1.400(8) . ?
C02L C03N 1.495(9) . ?
C02L C023 1.394(8) . ?
C02N H02A 0.9900 . ?
C02N H02B 0.9900 . ?
C02N C59 1.503(9) . ?
C02P C03D 1.407(9) . ?
C02P C025 1.408(8) . ?
C02Q C025 1.397(9) . ?
C02Q C033 1.376(10) . ?
C02Q C049 1.536(9) . ?
C02Y C03K 1.394(10) . ?
C02Y C03U 1.565(10) . ?
C03A C03B 1.399(9) . ?
C03A C036 1.514(9) . ?
C03A C047 1.396(9) . ?
C03B C044 1.380(9) . ?
C03C H03C 0.9500 . ?
C03C C03Y 1.413(9) . ?
C03F H03A 0.9900 . ?
C03F H03B 0.9900 . ?
C03F C038 1.539(9) . ?
C03G H03G 0.9500 . ?
C03G C03T 1.374(10) . ?
C03I C33 1.541(10) . ?
C03K H03K 0.9500 . ?
C03K C027 1.385(8) . ?
C03L H03L 0.9500 . ?
C03L C03Y 1.390(9) . ?
C03M C81 1.415(10) . ?
C03M C84 1.393(10) . ?
C03N H03D 0.9900 . ?
C03N H03E 0.9900 . ?
C03N C73 1.494(9) . ?
C03P H03P 0.9500 . ?
C03P C03T 1.391(10) . ?
C03P C038 1.389(9) . ?
C03S H03S 0.9500 . ?
C03S C103 1.394(8) . ?
C03S C107 1.362(9) . ?
C03T C66 1.549(9) . ?
C03U C05G 1.550(13) . ?
C03U C05Z 1.534(16) . ?
C03U C121 1.515(14) . ?
C03Y C135 1.544(9) . ?
C04C C059 1.501(12) . ?
C04C C112 1.404(12) . ?
C04H C04K 1.531(11) . ?
C04H Ti8A 2.295(13) . ?
C04J H04A 0.9800 . ?
C04J H04B 0.9800 . ?
C04J H04C 0.9800 . ?
C04J C049 1.534(10) . ?
C04K H04D 0.9900 . ?
C04K H04E 0.9900 . ?
C04K N1 1.580(13) . ?
C04O C04X 1.442(10) . ?
C04O C047 1.372(10) . ?
C04O C1 1.538(10) . ?
C04P H04F 0.9800 . ?
C04P H04G 0.9800 . ?
C04P H04H 0.9800 . ?
C04P C049 1.503(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 N2 1.490(9) . ?
C33 N3 1.69(3) . ?
C04T C05K 1.516(12) . ?
C04T C05W 1.577(15) . ?
C04T C107 1.549(9) . ?
C04T C142 1.530(13) . ?
C04X H04X 0.9500 . ?
C04X C044 1.361(9) . ?
C04Z C82 1.523(9) . ?
C04Z C119 1.550(13) . ?
C04Z C17 1.449(18) . ?
C04Z C130 1.54(2) . ?
C04Z C19A 1.74(3) . ?
C04Z C80 1.46(3) . ?
C5 C6 1.538(8) . ?
C5 C30 1.518(9) . ?
C5 C32 1.524(10) . ?
C5 C60 1.535(9) . ?
C05G H05E 0.9800 . ?
C05G H05F 0.9800 . ?
C05G H05G 0.9800 . ?
C05K H05H 0.9800 . ?
C05K H05I 0.9800 . ?
C05K H05J 0.9800 . ?
C05N H05K 0.9800 . ?
C05N H05L 0.9800 . ?
C05N H05M 0.9800 . ?
C05N C1 1.549(13) . ?
C05W H05N 0.9800 . ?
C05W H05O 0.9800 . ?
C05W H05P 0.9800 . ?
C05Z H05Q 0.9800 . ?
C05Z H05R 0.9800 . ?
C05Z H05S 0.9800 . ?
C6 C7 1.367(9) . ?
C6 C11 1.380(9) . ?
C06J H06A 0.9800 . ?
C06J H06B 0.9800 . ?
C06J H06C 0.9800 . ?
C06J C1 1.513(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.412(8) . ?
C8 C9 1.376(8) . ?
C8 C68 1.518(9) . ?
C9 C10 1.400(8) . ?
C10 C11 1.402(8) . ?
C10 C12 1.524(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.515(8) . ?
C13 C14 1.407(9) . ?
C13 C18 1.386(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(10) . ?
C15 C16 1.414(10) . ?
C15 C20 1.526(12) . ?
C016 C017 1.556(11) . ?
C16 H16 0.9500 . ?
C16 C19 1.373(9) . ?
C18 C19 1.390(8) . ?
C19 C137 1.499(9) . ?
C20 C21 1.533(14) . ?
C20 C22 1.601(16) . ?
C20 C23 1.498(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C023 C038 1.389(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.395(9) . ?
C24 C29 1.392(9) . ?
C24 C137 1.547(8) . ?
C024 C027 1.376(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(9) . ?
C025 H025 0.9500 . ?
C26 C27 1.410(10) . ?
C26 C34 1.547(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.356(8) . ?
C027 C108 1.529(8) . ?
C28 C29 1.398(8) . ?
C28 C36 1.528(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C033 H033 0.9500 . ?
C34 C61 1.68(3) . ?
C34 C144 1.76(5) . ?
C34 C63 1.488(14) . ?
C34 C62 1.482(14) . ?
C34 C35 1.488(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.496(8) . ?
C036 H03F 0.9900 . ?
C036 H03H 0.9900 . ?
C37 C38 1.408(8) . ?
C37 C45 1.406(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(9) . ?
C39 C42 1.561(8) . ?
C39 C44 1.366(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C42 1.505(13) . ?
C041 C85 1.518(9) . ?
C041 C86 1.345(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.490(10) . ?
C42 C43 1.515(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C044 C059 1.546(9) . ?
C44 H44 0.9500 . ?
C44 C46 1.410(8) . ?
C45 C46 1.401(8) . ?
C46 C58 1.472(9) . ?
C047 H047 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.516(12) . ?
C49 C53 1.532(11) . ?
C49 C51 1.64(3) . ?
C49 C47 1.474(9) . ?
C49 C50 1.567(10) . ?
C49 C52 1.444(10) . ?
C049 C052 1.579(12) . ?
C052 H05T 0.9800 . ?
C052 H05U 0.9800 . ?
C052 H05V 0.9800 . ?
C53 C55 1.407(9) . ?
C53 C56 1.376(11) . ?
C54 C55 1.366(9) . ?
C54 C57 1.416(8) . ?
C54 C58 1.531(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C59 1.415(10) . ?
C1 C2 1.462(8) . ?
C57 C59 1.390(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C059 H05W 0.9900 . ?
C059 H05X 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C134 H13A 0.9799 . ?
C134 H13B 0.9802 . ?
C134 H13C 0.9797 . ?
C134 C135 1.438(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C135 1.489(14) . ?
C135 C122 1.493(15) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C66 1.507(12) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C66 1.528(11) . ?
C66 C67 1.535(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.499(9) . ?
C69 C70 1.369(9) . ?
C69 C31 1.408(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.416(11) . ?
C71 C72 1.348(10) . ?
C71 C76 1.572(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.413(9) . ?
C73 C31 1.397(9) . ?
C31 O1A 1.61(3) . ?
C76 C77 1.80(2) . ?
C76 C79 1.44(2) . ?
C76 C24A 1.67(3) . ?
C76 C78 1.45(3) . ?
C76 C75 1.479(16) . ?
C81 C87 1.385(9) . ?
C81 C88 1.510(10) . ?
C82 C83 1.403(10) . ?
C82 C87 1.379(11) . ?
C83 H83 0.9500 . ?
C83 C84 1.405(9) . ?
C84 C85 1.520(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86 0.9500 . ?
C86 C114 1.417(13) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.496(10) . ?
C89 C90 1.392(10) . ?
C89 C94 1.431(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.415(12) . ?
C91 C92 1.356(11) . ?
C91 C129 1.534(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.420(9) . ?
C93 C94 1.369(9) . ?
C93 C95 1.505(9) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.528(9) . ?
C96 C97 1.369(9) . ?
C96 C101 1.414(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.389(10) . ?
C98 C99 1.393(10) . ?
C98 C111 1.542(11) . ?
C99 H99 0.9500 . ?
C99 C100 1.391(10) . ?
C100 C101 1.416(9) . ?
C100 C102 1.517(9) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.539(9) . ?
C103 C104 1.399(8) . ?
C104 C105 1.391(8) . ?
C105 C106 1.408(8) . ?
C105 C108 1.484(9) . ?
C106 H106 0.9500 . ?
C106 C107 1.390(10) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C111 C117 1.505(14) . ?
C111 C118 1.44(2) . ?
C111 C138 1.718(18) . ?
C111 C110 1.77(2) . ?
C111 C120 1.42(2) . ?
C112 H112 0.9500 . ?
C112 C114 1.423(15) . ?
C114 C109 1.54(3) . ?
C114 C136 1.80(2) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C123 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 N4 1.434(9) . ?
C123 C145 1.449(10) . ?
C2 H2A 0.9798 . ?
C2 H2B 0.9799 . ?
C2 H2C 0.9798 . ?
C129 C115 1.429(10) . ?
C129 C125 1.70(3) . ?
C129 C128 1.68(3) . ?
C129 C116 1.440(9) . ?
C129 C126 1.59(2) . ?
C129 C127 1.57(3) . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 C136 1.40(2) . ?
N4 H4 0.9179 . ?
C137 H13G 0.9900 . ?
C137 H13H 0.9900 . ?
N5 H5A 0.9176 . ?
N5 H5B 0.9172 . ?
N5 C141 1.447(9) . ?
C140 C141 1.467(19) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9201 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C144 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N2 H2D 0.9125 . ?
N2 H2E 0.9121 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C109 C132 1.45(3) . ?
C109 C133 1.50(4) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C128 H12N 0.9798 . ?
C128 H12O 0.9804 . ?
C128 H12P 0.9800 . ?
C130 H13I 0.9800 . ?
C130 H13J 0.9800 . ?
C130 H13K 0.9800 . ?
C132 H13L 0.9801 . ?
C132 H13M 0.9803 . ?
C132 H13N 0.9806 . ?
C133 H13O 0.9802 . ?
C133 H13P 0.9801 . ?
C133 H13Q 0.9801 . ?
C138 H13R 0.9800 . ?
C138 H13S 0.9800 . ?
C138 H13T 0.9800 . ?
Ti8A O1A 1.91(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C110 H11M 0.9800 . ?
C110 H11N 0.9800 . ?
C110 H11O 0.9800 . ?
C113 H11P 0.9800 . ?
C113 H11Q 0.9800 . ?
C113 H11R 0.9800 . ?
C113 C136 1.30(3) . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
C120 H12Q 0.9800 . ?
C120 H12R 0.9800 . ?
C120 H12S 0.9800 . ?
C124 H12T 0.9800 . ?
C124 H12U 0.9800 . ?
C124 H12V 0.9800 . ?
C124 C136 1.531(10) . ?
C126 H12W 0.9800 . ?
C126 H12X 0.9800 . ?
C126 H12Y 0.9800 . ?
C127 H12Z 0.9800 . ?
C127 H 0.9800 . ?
C127 HA 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
N3 H3A 0.9134 . ?
N3 H3B 0.9133 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O0A Ti1 Ti5 88.33(10) . . ?
O00B Ti1 Ti5 37.97(10) . . ?
O00B Ti1 O0A 91.49(14) . . ?
O00B Ti1 O09 85.34(14) . . ?
O00I Ti1 Ti5 142.72(13) . . ?
O00I Ti1 O0A 87.33(15) . . ?
O00I Ti1 O00B 178.57(16) . . ?
O00I Ti1 O00K 102.30(17) . . ?
O00I Ti1 O09 93.60(15) . . ?
O00K Ti1 Ti5 40.43(11) . . ?
O00K Ti1 O0A 85.40(15) . . ?
O00K Ti1 O00B 78.40(15) . . ?
O00K Ti1 O09 155.29(16) . . ?
O00Q Ti1 Ti5 99.21(12) . . ?
O00Q Ti1 O0A 166.47(16) . . ?
O00Q Ti1 O00B 87.71(16) . . ?
O00Q Ti1 O00I 93.24(17) . . ?
O00Q Ti1 O00K 107.63(17) . . ?
O00Q Ti1 O09 90.00(15) . . ?
O09 Ti1 Ti5 121.20(10) . . ?
O09 Ti1 O0A 76.48(14) . . ?
O00H Ti2 O00J 83.02(15) . . ?
O00H Ti2 O00O 88.81(16) . . ?
O00H Ti2 Ti8 40.71(11) . . ?
O00J Ti2 Ti8 118.64(11) . . ?
O00L Ti2 O00H 172.99(18) . . ?
O00L Ti2 O00J 94.54(16) . . ?
O00L Ti2 O00O 84.23(16) . . ?
O00L Ti2 Ti8 137.83(14) . . ?
O00N Ti2 O00H 93.41(17) . . ?
O00N Ti2 O00J 88.10(16) . . ?
O00N Ti2 O00L 93.08(17) . . ?
O00N Ti2 O00O 164.07(17) . . ?
O00N Ti2 O00U 103.23(18) . . ?
O00N Ti2 Ti8 111.97(16) . . ?
O00O Ti2 O00J 76.50(14) . . ?
O00O Ti2 Ti8 79.64(14) . . ?
O00U Ti2 O00H 77.99(16) . . ?
O00U Ti2 O00J 158.34(16) . . ?
O00U Ti2 O00L 103.08(17) . . ?
O00U Ti2 O00O 92.67(16) . . ?
O00U Ti2 Ti8 40.00(12) . . ?
O00D Ti3 Ti6 88.02(11) 2_656 . ?
O00D Ti3 O00G 76.39(14) 2_656 . ?
O00G Ti3 Ti6 120.40(10) . . ?
O00M Ti3 Ti6 142.47(13) . . ?
O00M Ti3 O00D 88.14(15) . 2_656 ?
O00M Ti3 O00G 94.78(16) . . ?
O00M Ti3 O00R 179.47(18) . . ?
O00M Ti3 O00T 102.43(17) . . ?
O00R Ti3 Ti6 37.60(11) . . ?
O00R Ti3 O00D 91.34(15) . 2_656 ?
O00R Ti3 O00G 84.98(15) . . ?
O00T Ti3 Ti6 40.05(12) . . ?
O00T Ti3 O00D 85.79(16) . 2_656 ?
O00T Ti3 O00G 154.78(16) . . ?
O00T Ti3 O00R 77.64(16) . . ?
O00V Ti3 Ti6 99.39(13) . . ?
O00V Ti3 O00D 165.81(17) . 2_656 ?
O00V Ti3 O00G 89.43(16) . . ?
O00V Ti3 O00M 93.13(17) . . ?
O00V Ti3 O00R 87.35(17) . . ?
O00V Ti3 O00T 107.67(18) . . ?
O00C Ti4 Ti7 80.08(11) . . ?
O00C Ti4 O00S 76.61(14) . . ?
O00F Ti4 Ti7 138.27(13) . . ?
O00F Ti4 O00C 83.92(16) . . ?
O00F Ti4 O00S 93.95(16) . . ?
O00F Ti4 O00W 171.25(17) . . ?
O00P Ti4 Ti7 39.70(11) . . ?
O00P Ti4 O00C 93.40(16) . . ?
O00P Ti4 O00F 104.04(17) . . ?
O00P Ti4 O00S 158.46(16) . . ?
O00P Ti4 O00W 78.17(16) . . ?
O00S Ti4 Ti7 118.95(11) . . ?
O00W Ti4 Ti7 40.85(10) . . ?
O00W Ti4 O00C 87.51(15) . . ?
O00W Ti4 O00S 82.32(15) . . ?
O00Y Ti4 Ti7 111.09(14) . . ?
O00Y Ti4 O00C 165.09(18) . . ?
O00Y Ti4 O00F 93.06(18) . . ?
O00Y Ti4 O00P 101.49(18) . . ?
O00Y Ti4 O00S 89.08(17) . . ?
O00Y Ti4 O00W 94.79(17) . . ?
Ti1 Ti5 Na01 68.97(7) . . ?
O00B Ti5 Ti1 39.42(10) . . ?
O00B Ti5 Na01 88.74(13) . . ?
O00B Ti5 O00K 72.78(14) . . ?
O00B Ti5 O014 89.84(17) . . ?
O00B Ti5 Ti8 109.32(11) . . ?
O00B Ti5 Ti8A 103.89(16) . . ?
O00E Ti5 Ti1 98.55(12) . . ?
O00E Ti5 Na01 44.07(13) . . ?
O00E Ti5 O00B 91.73(17) . . ?
O00E Ti5 O00K 101.08(16) . . ?
O00E Ti5 O00U 93.15(17) . . ?
O00E Ti5 O014 178.35(18) . . ?
O00E Ti5 Ti8 106.86(15) . . ?
O00E Ti5 Ti8A 122.5(3) . . ?
O00K Ti5 Ti1 33.37(10) . . ?
O00K Ti5 Na01 58.31(12) . . ?
O00K Ti5 Ti8 37.27(10) . . ?
O00K Ti5 Ti8A 38.56(13) . . ?
O00U Ti5 Ti1 109.95(11) . . ?
O00U Ti5 Na01 74.21(13) . . ?
O00U Ti5 O00B 149.35(15) . . ?
O00U Ti5 O00K 76.59(15) . . ?
O00U Ti5 O014 85.74(19) . . ?
O00U Ti5 Ti8 40.61(12) . . ?
O00U Ti5 Ti8A 49.1(2) . . ?
O013 Ti5 Ti1 137.20(16) . . ?
O013 Ti5 Na01 138.54(18) . . ?
O013 Ti5 O00B 100.05(19) . . ?
O013 Ti5 O00E 94.9(2) . . ?
O013 Ti5 O00K 162.6(2) . . ?
O013 Ti5 O00U 109.64(19) . . ?
O013 Ti5 O014 84.3(2) . . ?
O013 Ti5 Ti8 142.41(16) . . ?
O013 Ti5 Ti8A 134.2(2) . . ?
O014 Ti5 Ti1 82.99(12) . . ?
O014 Ti5 Na01 136.51(16) . . ?
O014 Ti5 O00K 79.87(17) . . ?
O014 Ti5 Ti8 73.06(18) . . ?
O014 Ti5 Ti8A 57.5(3) . . ?
Ti8 Ti5 Ti1 70.18(4) . . ?
Ti8 Ti5 Na01 66.56(11) . . ?
Ti8A Ti5 Ti1 67.48(9) . . ?
Ti8A Ti5 Na01 80.8(2) . . ?
Ti3 Ti6 Na00 69.28(7) . 2_656 ?
Ti7 Ti6 Ti3 70.17(3) . . ?
Ti7 Ti6 Na00 65.78(7) . 2_656 ?
O00P Ti6 Ti3 109.92(12) . . ?
O00P Ti6 Ti7 40.45(11) . . ?
O00P Ti6 Na00 73.91(13) . 2_656 ?
O00P Ti6 O00R 149.67(16) . . ?
O00P Ti6 O00T 76.81(15) . . ?
O00P Ti6 O011 86.50(16) . . ?
O00R Ti6 Ti3 39.75(11) . . ?
O00R Ti6 Ti7 109.60(11) . . ?
O00R Ti6 Na00 89.90(13) . 2_656 ?
O00R Ti6 O00T 72.86(15) . . ?
O00R Ti6 O011 88.84(17) . . ?
O00T Ti6 Ti3 33.11(11) . . ?
O00T Ti6 Ti7 37.42(10) . . ?
O00T Ti6 Na00 58.50(12) . 2_656 ?
O011 Ti6 Ti3 83.38(12) . . ?
O011 Ti6 Ti7 74.81(12) . . ?
O011 Ti6 Na00 137.55(14) . 2_656 ?
O011 Ti6 O00T 80.74(16) . . ?
O012 Ti6 Ti3 97.94(14) . . ?
O012 Ti6 Ti7 105.81(13) . . ?
O012 Ti6 Na00 43.48(14) . 2_656 ?
O012 Ti6 O00P 93.23(18) . . ?
O012 Ti6 O00R 92.04(18) . . ?
O012 Ti6 O00T 100.47(17) . . ?
O012 Ti6 O011 178.66(19) . . ?
O015 Ti6 Ti3 138.10(17) . . ?
O015 Ti6 Ti7 142.33(16) . . ?
O015 Ti6 Na00 137.99(18) . 2_656 ?
O015 Ti6 O00P 108.9(2) . . ?
O015 Ti6 O00R 100.4(2) . . ?
O015 Ti6 O00T 163.1(2) . . ?
O015 Ti6 O011 83.7(2) . . ?
O015 Ti6 O012 95.1(2) . . ?
Ti4 Ti7 Ti6 72.12(4) . . ?
Ti4 Ti7 Na00 92.52(7) . 2_656 ?
Ti6 Ti7 Na00 63.14(7) . 2_656 ?
O00P Ti7 Ti4 34.75(11) . . ?
O00P Ti7 Ti6 38.11(11) . . ?
O00P Ti7 Na00 71.16(12) . 2_656 ?
O00P Ti7 O00Z 95.54(17) . . ?
O00T Ti7 Ti4 114.85(12) . . ?
O00T Ti7 Ti6 43.17(11) . . ?
O00T Ti7 Na00 56.91(13) . 2_656 ?
O00T Ti7 O00P 80.16(16) . . ?
O00T Ti7 O00W 146.99(17) . . ?
O00T Ti7 O00Z 80.21(17) . . ?
O00W Ti7 Ti4 41.12(10) . . ?
O00W Ti7 Ti6 106.23(11) . . ?
O00W Ti7 Na00 128.79(13) . 2_656 ?
O00W Ti7 O00P 73.70(15) . . ?
O00W Ti7 O00Z 82.58(17) . . ?
O00Z Ti7 Ti4 98.96(13) . . ?
O00Z Ti7 Ti6 80.59(12) . . ?
O00Z Ti7 Na00 136.32(14) . 2_656 ?
O01A Ti7 Ti4 89.27(15) . . ?
O01A Ti7 Ti6 100.78(15) . . ?
O01A Ti7 Na00 40.99(15) . 2_656 ?
O01A Ti7 O00P 90.43(18) . . ?
O01A Ti7 O00T 95.10(18) . . ?
O01A Ti7 O00W 104.76(18) . . ?
O01A Ti7 O00Z 171.6(2) . . ?
O01A Ti7 O018 91.7(2) . . ?
O018 Ti7 Ti4 133.28(15) . . ?
O018 Ti7 Ti6 152.26(16) . . ?
O018 Ti7 Na00 117.45(17) . 2_656 ?
O018 Ti7 O00P 167.83(19) . . ?
O018 Ti7 O00T 111.57(19) . . ?
O018 Ti7 O00W 94.19(18) . . ?
O018 Ti7 O00Z 83.7(2) . . ?
Ti6 Na00 Ti7 51.08(5) 2_656 2_656 ?
Ti6 Na00 Na00 142.21(7) 2_656 2_656 ?
Ti7 Na00 Na00 136.55(16) 2_656 2_656 ?
O00D Na00 Ti6 75.15(13) . 2_656 ?
O00D Na00 Ti7 85.51(13) . 2_656 ?
O00D Na00 Na00 69.83(12) . 2_656 ?
O00D Na00 O01A 103.50(19) . 2_656 ?
O00D Na00 O012 86.19(18) . 2_656 ?
O01A Na00 Ti6 76.60(13) 2_656 2_656 ?
O01A Na00 Ti7 27.58(11) 2_656 2_656 ?
O01A Na00 Na00 124.8(2) 2_656 2_656 ?
O05A Na00 Ti6 130.0(3) . 2_656 ?
O05A Na00 Ti6 141.3(3) 2_656 2_656 ?
O05A Na00 Ti7 177.3(2) . 2_656 ?
O05A Na00 Ti7 101.1(2) 2_656 2_656 ?
O05A Na00 Na00 40.8(2) . 2_656 ?
O05A Na00 Na00 39.65(19) 2_656 2_656 ?
O05A Na00 O00D 76.4(2) 2_656 . ?
O05A Na00 O00D 92.4(2) . . ?
O05A Na00 O01A 152.4(3) . 2_656 ?
O05A Na00 O01A 85.2(2) 2_656 2_656 ?
O05A Na00 O05A 76.7(3) . 2_656 ?
O05A Na00 O012 102.2(3) . 2_656 ?
O05A Na00 O012 162.4(3) 2_656 2_656 ?
O05F Na00 Ti6 105.5(2) . 2_656 ?
O05F Na00 Ti7 92.6(2) . 2_656 ?
O05F Na00 Na00 110.3(2) . 2_656 ?
O05F Na00 O00D 176.9(3) . . ?
O05F Na00 O01A 73.8(3) . 2_656 ?
O05F Na00 O05A 101.7(3) . 2_656 ?
O05F Na00 O05A 89.5(3) . . ?
O05F Na00 O012 95.8(3) . 2_656 ?
O012 Na00 Ti6 30.48(10) 2_656 2_656 ?
O012 Na00 Ti7 79.46(12) 2_656 2_656 ?
O012 Na00 Na00 131.22(18) 2_656 2_656 ?
O012 Na00 O01A 101.34(18) 2_656 2_656 ?
Ti5 Na01 Na01 143.34(7) . 2_656 ?
Ti5 Na01 Ti8 50.40(7) . . ?
O0A Na01 Ti5 75.47(13) . . ?
O0A Na01 Na01 69.48(12) . 2_656 ?
O0A Na01 O00E 87.13(17) . . ?
O0A Na01 O02W 103.6(2) . . ?
O0A Na01 O056 77.9(2) . 2_656 ?
O0A Na01 Ti8 84.97(14) . . ?
O00E Na01 Ti5 30.26(10) . . ?
O00E Na01 Na01 134.97(19) . 2_656 ?
O00E Na01 Ti8 78.46(13) . . ?
O02W Na01 Ti5 76.48(15) . . ?
O02W Na01 Na01 121.7(2) . 2_656 ?
O02W Na01 O00E 100.56(19) . . ?
O02W Na01 Ti8 28.36(14) . . ?
O05S Na01 Ti5 105.1(3) . . ?
O05S Na01 Na01 110.8(2) . 2_656 ?
O05S Na01 O0A 174.4(3) . . ?
O05S Na01 O00E 96.1(3) . . ?
O05S Na01 O02W 71.4(3) . . ?
O05S Na01 O056 98.8(4) . 2_656 ?
O05S Na01 O056 90.1(3) . . ?
O05S Na01 Ti8 91.2(3) . . ?
O056 Na01 Ti5 133.8(3) . . ?
O056 Na01 Ti5 140.0(3) 2_656 . ?
O056 Na01 Na01 40.1(2) 2_656 2_656 ?
O056 Na01 Na01 41.5(2) . 2_656 ?
O056 Na01 O0A 93.4(3) . . ?
O056 Na01 O00E 106.3(3) . . ?
O056 Na01 O00E 164.9(3) 2_656 . ?
O056 Na01 O02W 81.6(3) 2_656 . ?
O056 Na01 O02W 148.8(3) . . ?
O056 Na01 O056 76.7(4) . 2_656 ?
O056 Na01 Ti8 174.9(3) . . ?
O056 Na01 Ti8 98.3(3) 2_656 . ?
Ti8 Na01 Na01 133.65(17) . 2_656 ?
Ti1 O0A Na01 115.87(18) . . ?
C017 O0A Ti1 115.4(4) . . ?
C017 O0A Na01 126.3(4) . . ?
Ti5 O00B Ti1 102.61(16) . . ?
C29 O00B Ti1 129.5(3) . . ?
C29 O00B Ti5 127.9(3) . . ?
C01M O00C Ti4 116.6(3) . . ?
Ti3 O00D Na00 115.21(18) 2_656 . ?
C01G O00D Ti3 115.5(4) . 2_656 ?
C01G O00D Na00 125.7(4) . . ?
Ti5 O00E Na01 105.68(18) . . ?
C45 O00E Ti5 129.0(4) . . ?
C45 O00E Na01 124.5(3) . . ?
C02H O00F Ti4 128.9(4) . . ?
C01J O00G Ti3 116.4(4) . . ?
C023 O00H Ti2 131.2(3) . . ?
C023 O00H Ti8 131.4(3) . . ?
C023 O00H Ti8A 116.3(4) . . ?
Ti8 O00H Ti2 97.32(17) . . ?
Ti8A O00H Ti2 110.0(3) . . ?
C9 O00I Ti1 137.9(3) . . ?
C022 O00J Ti2 115.5(3) . . ?
Ti1 O00K Ti5 106.21(17) . . ?
Ti1 O00K Ti8 152.0(2) . . ?
Ti1 O00K Ti8A 134.4(4) . . ?
Ti8 O00K Ti5 99.11(16) . . ?
Ti8A O00K Ti5 99.51(19) . . ?
C57 O00L Ti2 127.6(4) . . ?
C104 O00M Ti3 137.2(3) . . ?
C01U O00N Ti2 135.9(4) . . ?
C01M O00O Ti2 116.5(3) . . ?
Ti4 O00P Ti6 149.1(2) . . ?
Ti4 O00P Ti7 105.56(18) . . ?
Ti6 O00P Ti7 101.44(17) . . ?
C18 O00Q Ti1 142.0(3) . . ?
Ti6 O00R Ti3 102.65(16) . . ?
C94 O00R Ti3 129.5(4) . . ?
C94 O00R Ti6 127.8(3) . . ?
C022 O00S Ti4 115.6(3) . . ?
Ti3 O00T Ti6 106.85(18) . . ?
Ti3 O00T Ti7 151.6(2) . . ?
Ti7 O00T Ti6 99.41(17) . . ?
Ti2 O00U Ti5 149.1(2) . . ?
Ti2 O00U Ti8 105.32(18) . . ?
Ti2 O00U Ti8A 105.9(2) . . ?
Ti5 O00U Ti8 100.85(17) . . ?
Ti5 O00U Ti8A 93.0(2) . . ?
C101 O00V Ti3 141.5(4) . . ?
Ti7 O00W Ti4 98.03(15) . . ?
C03D O00W Ti4 132.0(4) . . ?
C03D O00W Ti7 130.0(4) . . ?
C03B O00Y Ti4 136.0(4) . . ?
C03I O00Z Ti7 124.3(4) . . ?
Ti7 O01A Na00 111.4(2) . 2_656 ?
C31 O1 Ti8 138.2(11) . . ?
Ti8 O02W Na01 111.2(2) . . ?
O1A O02W Na01 134.0(6) . . ?
Na00 O05A Na00 99.5(3) . 2_656 ?
C145 O05A Na00 127.5(10) . . ?
C145 O05A Na00 127.4(10) . 2_656 ?
Na00 O05F H05A 113.6 . . ?
Na00 O05F H05B 113.0 . . ?
H05A O05F H05B 100.5 . . ?
Na01 O05S H05C 110.9 . . ?
Na01 O05S H05D 110.5 . . ?
H05C O05S H05D 103.0 . . ?
C016 O09 Ti1 116.3(4) . . ?
C03I O011 Ti6 131.4(4) . . ?
Ti6 O012 Na00 106.04(19) . 2_656 ?
C03M O012 Ti6 128.5(4) . . ?
C03M O012 Na00 125.0(4) . 2_656 ?
C04H O014 Ti5 136.6(5) . . ?
C024 O018 Ti7 138.9(4) . . ?
C04H O019 Ti8 122.9(5) . . ?
C04H O019 Ti8A 128.0(6) . . ?
Na01 O056 Na01 98.4(4) . 2_656 ?
C140 O056 Na01 127.2(9) . 2_656 ?
C140 O056 Na01 132.1(9) . . ?
O00D C01G O00D 127.4(7) . 2_656 ?
O00D C01G C01J 116.3(4) 2_656 . ?
O00D C01G C01J 116.3(4) . . ?
O00G C01J O00G 129.5(8) . 2_656 ?
O00G C01J C01G 115.2(4) 2_656 . ?
O00G C01J C01G 115.2(4) . . ?
C02G C01K C01Z 119.9(6) . . ?
C024 C01K C01Z 121.5(5) . . ?
C024 C01K C02G 118.5(6) . . ?
O00C C01M C022 115.6(5) . . ?
O00O C01M O00C 128.2(5) . . ?
O00O C01M C022 116.2(5) . . ?
C01U C01S C02N 121.4(5) . . ?
C03L C01S C01U 116.5(6) . . ?
C03L C01S C02N 121.3(6) . . ?
C01U C01T C03C 119.7(6) . . ?
C01U C01T C03F 119.2(5) . . ?
C03C C01T C03F 120.7(6) . . ?
O00N C01U C01S 117.9(5) . . ?
C01T C01U O00N 119.3(5) . . ?
C01T C01U C01S 122.8(5) . . ?
C01K C01Z H01A 108.3 . . ?
C01K C01Z H01B 108.3 . . ?
H01A C01Z H01B 107.4 . . ?
C02P C01Z C01K 116.0(5) . . ?
C02P C01Z H01A 108.3 . . ?
C02P C01Z H01B 108.3 . . ?
C01K C02G H02G 119.6 . . ?
C02Y C02G C01K 120.8(6) . . ?
C02Y C02G H02G 119.6 . . ?
O00F C02H C04C 119.6(6) . . ?
O00F C02H C041 117.9(5) . . ?
C04C C02H C041 122.5(6) . . ?
C03D C02K C036 124.0(5) . . ?
C033 C02K C03D 117.2(6) . . ?
C033 C02K C036 118.8(5) . . ?
C03G C02L C03N 119.3(6) . . ?
C023 C02L C03G 118.4(6) . . ?
C023 C02L C03N 122.3(5) . . ?
C01S C02N H02A 106.8 . . ?
C01S C02N H02B 106.8 . . ?
H02A C02N H02B 106.6 . . ?
C59 C02N C01S 122.2(6) . . ?
C59 C02N H02A 106.8 . . ?
C59 C02N H02B 106.8 . . ?
C03D C02P C01Z 121.9(5) . . ?
C03D C02P C025 118.7(6) . . ?
C025 C02P C01Z 119.3(6) . . ?
C025 C02Q C049 123.1(6) . . ?
C033 C02Q C025 117.0(5) . . ?
C033 C02Q C049 119.8(6) . . ?
C02G C02Y C03K 117.5(6) . . ?
C02G C02Y C03U 122.3(7) . . ?
C03K C02Y C03U 119.7(6) . . ?
C03B C03A C036 119.0(5) . . ?
C047 C03A C03B 116.6(6) . . ?
C047 C03A C036 124.3(6) . . ?
O00Y C03B C03A 116.4(5) . . ?
O00Y C03B C044 120.4(5) . . ?
C044 C03B C03A 123.0(6) . . ?
C01T C03C H03C 120.1 . . ?
C01T C03C C03Y 119.7(6) . . ?
C03Y C03C H03C 120.1 . . ?
O00W C03D C02K 121.1(5) . . ?
O00W C03D C02P 118.4(5) . . ?
C02P C03D C02K 120.4(5) . . ?
C01T C03F H03A 108.7 . . ?
C01T C03F H03B 108.7 . . ?
C01T C03F C038 114.1(5) . . ?
H03A C03F H03B 107.6 . . ?
C038 C03F H03A 108.7 . . ?
C038 C03F H03B 108.7 . . ?
C02L C03G H03G 118.5 . . ?
C03T C03G C02L 123.0(6) . . ?
C03T C03G H03G 118.5 . . ?
O00Z C03I O011 126.1(6) . . ?
O00Z C03I C33 117.3(6) . . ?
O011 C03I C33 116.5(6) . . ?
C02Y C03K H03K 118.8 . . ?
C027 C03K C02Y 122.3(6) . . ?
C027 C03K H03K 118.8 . . ?
C01S C03L H03L 118.6 . . ?
C01S C03L C03Y 122.8(6) . . ?
C03Y C03L H03L 118.6 . . ?
O012 C03M C81 119.4(6) . . ?
O012 C03M C84 121.2(6) . . ?
C84 C03M C81 119.3(6) . . ?
C02L C03N H03D 108.0 . . ?
C02L C03N H03E 108.0 . . ?
H03D C03N H03E 107.2 . . ?
C73 C03N C02L 117.4(5) . . ?
C73 C03N H03D 108.0 . . ?
C73 C03N H03E 108.0 . . ?
C03T C03P H03P 118.9 . . ?
C038 C03P H03P 118.9 . . ?
C038 C03P C03T 122.2(6) . . ?
C103 C03S H03S 118.4 . . ?
C107 C03S H03S 118.4 . . ?
C107 C03S C103 123.2(6) . . ?
C03G C03T C03P 116.9(6) . . ?
C03G C03T C66 122.9(7) . . ?
C03P C03T C66 120.2(7) . . ?
C05G C03U C02Y 107.3(7) . . ?
C05Z C03U C02Y 111.5(8) . . ?
C05Z C03U C05G 111.8(8) . . ?
C121 C03U C02Y 109.9(8) . . ?
C121 C03U C05G 106.8(9) . . ?
C121 C03U C05Z 109.4(9) . . ?
C03C C03Y C135 119.4(6) . . ?
C03L C03Y C03C 118.5(6) . . ?
C03L C03Y C135 122.0(6) . . ?
C02H C04C C059 123.2(7) . . ?
C02H C04C C112 116.3(7) . . ?
C112 C04C C059 120.0(7) . . ?
O014 C04H O019 123.7(8) . . ?
O014 C04H C04K 121.1(7) . . ?
O014 C04H Ti8A 97.5(6) . . ?
O019 C04H C04K 114.9(7) . . ?
O019 C04H Ti8A 26.1(4) . . ?
C04K C04H Ti8A 140.8(6) . . ?
H04A C04J H04B 109.5 . . ?
H04A C04J H04C 109.5 . . ?
H04B C04J H04C 109.5 . . ?
C049 C04J H04A 109.5 . . ?
C049 C04J H04B 109.5 . . ?
C049 C04J H04C 109.5 . . ?
C04H C04K H04D 110.1 . . ?
C04H C04K H04E 110.1 . . ?
C04H C04K N1 108.0(8) . . ?
H04D C04K H04E 108.4 . . ?
N1 C04K H04D 110.1 . . ?
N1 C04K H04E 110.1 . . ?
C04X C04O C1 120.6(6) . . ?
C047 C04O C04X 117.7(6) . . ?
C047 C04O C1 121.7(6) . . ?
H04F C04P H04G 109.5 . . ?
H04F C04P H04H 109.5 . . ?
H04G C04P H04H 109.5 . . ?
C049 C04P H04F 109.5 . . ?
C049 C04P H04G 109.5 . . ?
C049 C04P H04H 109.5 . . ?
C03I C33 H33A 109.3 . . ?
C03I C33 H33B 109.3 . . ?
C03I C33 H33C 110.2 . . ?
C03I C33 H33D 110.2 . . ?
C03I C33 N3 107.6(11) . . ?
H33A C33 H33B 107.9 . . ?
H33C C33 H33D 108.5 . . ?
N2 C33 C03I 111.8(8) . . ?
N2 C33 H33A 109.3 . . ?
N2 C33 H33B 109.3 . . ?
N3 C33 H33C 110.2 . . ?
N3 C33 H33D 110.2 . . ?
C05K C04T C05W 107.5(9) . . ?
C05K C04T C107 113.8(7) . . ?
C05K C04T C142 110.8(9) . . ?
C107 C04T C05W 106.6(7) . . ?
C142 C04T C05W 109.5(8) . . ?
C142 C04T C107 108.5(7) . . ?
C04O C04X H04X 119.5 . . ?
C044 C04X C04O 121.0(6) . . ?
C044 C04X H04X 119.5 . . ?
C82 C04Z C119 109.6(7) . . ?
C82 C04Z C130 107.6(9) . . ?
C82 C04Z C19A 102.2(12) . . ?
C119 C04Z C19A 85.4(14) . . ?
C17 C04Z C82 112.8(9) . . ?
C17 C04Z C119 114.3(11) . . ?
C17 C04Z C130 108.2(13) . . ?
C130 C04Z C119 103.6(10) . . ?
C80 C04Z C82 116.4(12) . . ?
C80 C04Z C119 133.3(12) . . ?
C80 C04Z C19A 92.3(18) . . ?
C30 C5 C6 110.0(5) . . ?
C30 C5 C32 107.1(6) . . ?
C30 C5 C60 110.3(6) . . ?
C32 C5 C6 112.5(6) . . ?
C32 C5 C60 107.3(6) . . ?
C60 C5 C6 109.6(5) . . ?
C03U C05G H05E 109.5 . . ?
C03U C05G H05F 109.5 . . ?
C03U C05G H05G 109.5 . . ?
H05E C05G H05F 109.5 . . ?
H05E C05G H05G 109.5 . . ?
H05F C05G H05G 109.5 . . ?
C04T C05K H05H 109.5 . . ?
C04T C05K H05I 109.5 . . ?
C04T C05K H05J 109.5 . . ?
H05H C05K H05I 109.5 . . ?
H05H C05K H05J 109.5 . . ?
H05I C05K H05J 109.5 . . ?
H05K C05N H05L 109.5 . . ?
H05K C05N H05M 109.5 . . ?
H05L C05N H05M 109.5 . . ?
C1 C05N H05K 109.5 . . ?
C1 C05N H05L 109.5 . . ?
C1 C05N H05M 109.5 . . ?
C04T C05W H05N 109.5 . . ?
C04T C05W H05O 109.5 . . ?
C04T C05W H05P 109.5 . . ?
H05N C05W H05O 109.5 . . ?
H05N C05W H05P 109.5 . . ?
H05O C05W H05P 109.5 . . ?
C03U C05Z H05Q 109.5 . . ?
C03U C05Z H05R 109.5 . . ?
C03U C05Z H05S 109.5 . . ?
H05Q C05Z H05R 109.5 . . ?
H05Q C05Z H05S 109.5 . . ?
H05R C05Z H05S 109.5 . . ?
C7 C6 C5 122.4(6) . . ?
C7 C6 C11 117.7(5) . . ?
C11 C6 C5 119.5(6) . . ?
H06A C06J H06B 109.5 . . ?
H06A C06J H06C 109.5 . . ?
H06B C06J H06C 109.5 . . ?
C1 C06J H06A 109.5 . . ?
C1 C06J H06B 109.5 . . ?
C1 C06J H06C 109.5 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.9(6) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C68 119.9(5) . . ?
C9 C8 C7 118.3(6) . . ?
C9 C8 C68 121.5(5) . . ?
O00I C9 C10 120.7(5) . . ?
C8 C9 O00I 117.1(5) . . ?
C8 C9 C10 122.1(5) . . ?
C9 C10 C11 116.4(5) . . ?
C9 C10 C12 123.3(5) . . ?
C11 C10 C12 119.6(5) . . ?
C6 C11 C10 123.5(6) . . ?
C6 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C10 C12 H12A 106.8 . . ?
C10 C12 H12B 106.8 . . ?
H12A C12 H12B 106.7 . . ?
C13 C12 C10 122.0(5) . . ?
C13 C12 H12A 106.8 . . ?
C13 C12 H12B 106.8 . . ?
C14 C13 C12 120.1(6) . . ?
C18 C13 C12 122.7(5) . . ?
C18 C13 C14 116.4(6) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.3(6) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 117.7(7) . . ?
C14 C15 C20 122.1(7) . . ?
C16 C15 C20 120.2(7) . . ?
O09 C016 O09 129.4(7) 2_656 . ?
O09 C016 C017 115.3(4) . . ?
O09 C016 C017 115.3(4) 2_656 . ?
C15 C16 H16 118.9 . . ?
C19 C16 C15 122.2(6) . . ?
C19 C16 H16 118.9 . . ?
O0A C017 O0A 128.7(7) 2_656 . ?
O0A C017 C016 115.7(3) 2_656 . ?
O0A C017 C016 115.7(3) . . ?
O00Q C18 C13 118.0(5) . . ?
O00Q C18 C19 118.2(5) . . ?
C13 C18 C19 123.7(6) . . ?
C16 C19 C18 117.2(6) . . ?
C16 C19 C137 121.7(6) . . ?
C18 C19 C137 121.0(6) . . ?
C15 C20 C21 113.2(8) . . ?
C15 C20 C22 108.5(8) . . ?
C21 C20 C22 101.4(9) . . ?
C23 C20 C15 107.7(10) . . ?
C23 C20 C21 116.9(11) . . ?
C23 C20 C22 108.7(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O00J C022 O00S 129.1(5) . . ?
O00J C022 C01M 115.3(5) . . ?
O00S C022 C01M 115.6(5) . . ?
C02L C023 O00H 118.2(5) . . ?
C038 C023 O00H 121.8(5) . . ?
C038 C023 C02L 120.0(5) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C137 119.4(6) . . ?
C29 C24 C25 117.8(6) . . ?
C29 C24 C137 122.7(5) . . ?
C01K C024 O018 121.7(5) . . ?
C01K C024 C027 122.0(5) . . ?
C027 C024 O018 116.3(5) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.1(6) . . ?
C26 C25 H25 118.4 . . ?
C02P C025 H025 118.9 . . ?
C02Q C025 C02P 122.2(6) . . ?
C02Q C025 H025 118.9 . . ?
C25 C26 C27 116.0(6) . . ?
C25 C26 C34 123.1(7) . . ?
C27 C26 C34 120.8(6) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 123.0(6) . . ?
C28 C27 H27 118.5 . . ?
C03K C027 C108 121.0(6) . . ?
C024 C027 C03K 117.8(6) . . ?
C024 C027 C108 121.0(5) . . ?
C27 C28 C29 119.1(6) . . ?
C27 C28 C36 120.2(5) . . ?
C29 C28 C36 120.6(5) . . ?
O00B C29 C24 120.0(5) . . ?
O00B C29 C28 119.1(5) . . ?
C24 C29 C28 120.9(5) . . ?
C5 C30 H30A 109.5 . . ?
C5 C30 H30B 109.5 . . ?
C5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C32 H32A 109.5 . . ?
C5 C32 H32B 109.5 . . ?
C5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C02K C033 H033 117.8 . . ?
C02Q C033 C02K 124.4(6) . . ?
C02Q C033 H033 117.8 . . ?
C26 C34 C61 110.2(12) . . ?
C26 C34 C144 97.2(13) . . ?
C61 C34 C144 95.2(19) . . ?
C63 C34 C26 110.1(7) . . ?
C63 C34 C35 111.5(10) . . ?
C62 C34 C26 112.9(7) . . ?
C62 C34 C63 112.2(9) . . ?
C62 C34 C35 99.9(10) . . ?
C35 C34 C26 109.9(8) . . ?
C28 C36 H36A 109.0 . . ?
C28 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C28 113.0(4) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C02K C036 C03A 114.2(5) . . ?
C02K C036 H03F 108.7 . . ?
C02K C036 H03H 108.7 . . ?
C03A C036 H03F 108.7 . . ?
C03A C036 H03H 108.7 . . ?
H03F C036 H03H 107.6 . . ?
C38 C37 C36 120.0(5) . . ?
C45 C37 C36 121.9(5) . . ?
C45 C37 C38 118.1(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(6) . . ?
C39 C38 H38 119.2 . . ?
C03P C038 C03F 116.8(6) . . ?
C023 C038 C03F 123.8(6) . . ?
C023 C038 C03P 119.3(6) . . ?
C38 C39 C42 118.0(6) . . ?
C44 C39 C38 117.6(5) . . ?
C44 C39 C42 124.4(5) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C40 H40A 109.5 . . ?
C42 C40 H40B 109.5 . . ?
C42 C40 H40C 109.5 . . ?
C02H C041 C85 117.8(5) . . ?
C86 C041 C02H 119.3(7) . . ?
C86 C041 C85 122.8(7) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C40 C42 C39 109.5(6) . . ?
C40 C42 C43 104.5(7) . . ?
C41 C42 C39 110.4(5) . . ?
C41 C42 C40 111.9(9) . . ?
C41 C42 C43 109.0(7) . . ?
C43 C42 C39 111.4(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C03B C044 C059 120.5(5) . . ?
C04X C044 C03B 118.7(6) . . ?
C04X C044 C059 120.0(6) . . ?
C39 C44 H44 117.7 . . ?
C39 C44 C46 124.6(6) . . ?
C46 C44 H44 117.7 . . ?
O00E C45 C37 118.5(5) . . ?
O00E C45 C46 119.3(5) . . ?
C46 C45 C37 122.2(5) . . ?
C44 C46 C58 121.8(5) . . ?
C45 C46 C44 115.9(5) . . ?
C45 C46 C58 122.1(5) . . ?
C03A C047 H047 118.6 . . ?
C04O C047 C03A 122.7(7) . . ?
C04O C047 H047 118.6 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C48 C49 C53 114.4(7) . . ?
C48 C49 C51 114.8(12) . . ?
C48 C49 C50 90.4(8) . . ?
C53 C49 C51 103.5(10) . . ?
C53 C49 C50 89(2) . . ?
C47 C49 C48 104.2(11) . . ?
C47 C49 C53 116.5(10) . . ?
C47 C49 C50 140(2) . . ?
C52 C49 C48 125.2(12) . . ?
C52 C49 C53 120.1(12) . . ?
C02Q C049 C052 110.4(6) . . ?
C04J C049 C02Q 109.0(6) . . ?
C04J C049 C052 107.4(6) . . ?
C04P C049 C02Q 109.1(6) . . ?
C04P C049 C04J 110.6(7) . . ?
C04P C049 C052 110.3(7) . . ?
C049 C052 H05T 109.5 . . ?
C049 C052 H05U 109.5 . . ?
C049 C052 H05V 109.5 . . ?
H05T C052 H05U 109.5 . . ?
H05T C052 H05V 109.5 . . ?
H05U C052 H05V 109.5 . . ?
C55 C53 C49 119.1(7) . . ?
C56 C53 C49 122.7(7) . . ?
C56 C53 C55 118.1(6) . . ?
C55 C54 C57 117.8(5) . . ?
C55 C54 C58 123.0(5) . . ?
C57 C54 C58 119.2(5) . . ?
C53 C55 H55 118.9 . . ?
C54 C55 C53 122.1(6) . . ?
C54 C55 H55 118.9 . . ?
C53 C56 H56 118.7 . . ?
C53 C56 C59 122.6(6) . . ?
C59 C56 H56 118.7 . . ?
C04O C1 C05N 109.4(7) . . ?
C06J C1 C04O 105.8(7) . . ?
C06J C1 C05N 109.4(9) . . ?
C2 C1 C04O 112.9(7) . . ?
C2 C1 C05N 108.8(9) . . ?
C2 C1 C06J 110.5(10) . . ?
O00L C57 C54 116.9(5) . . ?
O00L C57 C59 120.6(5) . . ?
C59 C57 C54 122.3(5) . . ?
C46 C58 C54 117.7(5) . . ?
C46 C58 H58A 107.9 . . ?
C46 C58 H58B 107.9 . . ?
C54 C58 H58A 107.9 . . ?
C54 C58 H58B 107.9 . . ?
H58A C58 H58B 107.2 . . ?
C56 C59 C02N 120.4(5) . . ?
C57 C59 C02N 123.1(6) . . ?
C57 C59 C56 116.5(6) . . ?
C04C C059 C044 120.5(7) . . ?
C04C C059 H05W 107.2 . . ?
C04C C059 H05X 107.2 . . ?
C044 C059 H05W 107.2 . . ?
C044 C059 H05X 107.2 . . ?
H05W C059 H05X 106.8 . . ?
C5 C60 H60A 109.5 . . ?
C5 C60 H60B 109.5 . . ?
C5 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C135 C134 H13A 109.3 . . ?
C135 C134 H13B 109.4 . . ?
C135 C134 H13C 109.6 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C135 C4 H4A 109.5 . . ?
C135 C4 H4B 109.5 . . ?
C135 C4 H4C 109.5 . . ?
C134 C135 C03Y 112.5(7) . . ?
C134 C135 C4 119.6(9) . . ?
C134 C135 C122 102.8(10) . . ?
C4 C135 C03Y 111.4(7) . . ?
C4 C135 C122 100.4(9) . . ?
C122 C135 C03Y 108.2(8) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C64 H64A 109.5 . . ?
C66 C64 H64B 109.5 . . ?
C66 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
C64 C66 C03T 108.6(6) . . ?
C64 C66 C65 114.4(8) . . ?
C64 C66 C67 106.6(8) . . ?
C65 C66 C03T 109.1(6) . . ?
C65 C66 C67 105.9(7) . . ?
C67 C66 C03T 112.3(7) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C8 C68 H68A 107.6 . . ?
C8 C68 H68B 107.6 . . ?
H68A C68 H68B 107.0 . . ?
C69 C68 C8 118.9(5) . . ?
C69 C68 H68A 107.6 . . ?
C69 C68 H68B 107.6 . . ?
C70 C69 C68 122.5(6) . . ?
C70 C69 C31 117.1(6) . . ?
C31 C69 C68 119.9(6) . . ?
C69 C70 H70 118.5 . . ?
C69 C70 C71 122.9(6) . . ?
C71 C70 H70 118.5 . . ?
C70 C71 C76 120.8(7) . . ?
C72 C71 C70 117.3(7) . . ?
C72 C71 C76 121.2(7) . . ?
C71 C72 H72 118.6 . . ?
C71 C72 C73 122.8(7) . . ?
C73 C72 H72 118.6 . . ?
C72 C73 C03N 121.3(6) . . ?
C31 C73 C03N 121.4(6) . . ?
C31 C73 C72 117.1(6) . . ?
O1 C31 C69 117.3(6) . . ?
O1 C31 C73 120.4(6) . . ?
C69 C31 O1A 118.6(8) . . ?
C73 C31 C69 121.7(6) . . ?
C73 C31 O1A 112.2(9) . . ?
C71 C76 C77 105.0(9) . . ?
C71 C76 C24A 106.2(13) . . ?
C79 C76 C71 115.2(12) . . ?
C79 C76 C77 102.4(17) . . ?
C78 C76 C71 113.7(11) . . ?
C78 C76 C24A 101.7(18) . . ?
C75 C76 C71 110.1(9) . . ?
C03M C81 C88 120.4(6) . . ?
C87 C81 C03M 119.5(7) . . ?
C87 C81 C88 120.0(6) . . ?
C83 C82 C04Z 119.6(7) . . ?
C87 C82 C04Z 123.1(7) . . ?
C87 C82 C83 117.3(6) . . ?
C82 C83 H83 119.0 . . ?
C82 C83 C84 122.0(7) . . ?
C84 C83 H83 119.0 . . ?
C03M C84 C83 119.1(6) . . ?
C03M C84 C85 121.2(5) . . ?
C83 C84 C85 119.7(6) . . ?
C041 C85 C84 116.9(6) . . ?
C041 C85 H85A 108.1 . . ?
C041 C85 H85B 108.1 . . ?
C84 C85 H85A 108.1 . . ?
C84 C85 H85B 108.1 . . ?
H85A C85 H85B 107.3 . . ?
C041 C86 H86 118.9 . . ?
C041 C86 C114 122.1(9) . . ?
C114 C86 H86 118.9 . . ?
C81 C87 H87 118.7 . . ?
C82 C87 C81 122.7(7) . . ?
C82 C87 H87 118.7 . . ?
C81 C88 H88A 108.7 . . ?
C81 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C89 C88 C81 114.2(6) . . ?
C89 C88 H88A 108.7 . . ?
C89 C88 H88B 108.7 . . ?
C90 C89 C88 121.3(6) . . ?
C90 C89 C94 116.3(7) . . ?
C94 C89 C88 122.3(5) . . ?
C89 C90 H90 118.4 . . ?
C89 C90 C91 123.2(7) . . ?
C91 C90 H90 118.4 . . ?
C90 C91 C129 118.9(8) . . ?
C92 C91 C90 117.0(6) . . ?
C92 C91 C129 123.9(8) . . ?
C91 C92 H92 118.3 . . ?
C91 C92 C93 123.4(7) . . ?
C93 C92 H92 118.3 . . ?
C92 C93 C95 119.6(6) . . ?
C94 C93 C92 117.7(6) . . ?
C94 C93 C95 122.6(6) . . ?
O00R C94 C89 116.4(6) . . ?
C93 C94 O00R 121.2(5) . . ?
C93 C94 C89 122.3(6) . . ?
C93 C95 H95A 108.8 . . ?
C93 C95 H95B 108.8 . . ?
C93 C95 C96 113.8(5) . . ?
H95A C95 H95B 107.7 . . ?
C96 C95 H95A 108.8 . . ?
C96 C95 H95B 108.8 . . ?
C97 C96 C95 122.7(6) . . ?
C97 C96 C101 118.6(6) . . ?
C101 C96 C95 118.6(6) . . ?
C96 C97 H97 118.3 . . ?
C96 C97 C98 123.4(6) . . ?
C98 C97 H97 118.3 . . ?
C97 C98 C99 117.0(6) . . ?
C97 C98 C111 121.4(6) . . ?
C99 C98 C111 121.5(7) . . ?
C98 C99 H99 118.6 . . ?
C100 C99 C98 122.9(7) . . ?
C100 C99 H99 118.6 . . ?
C99 C100 C101 117.9(6) . . ?
C99 C100 C102 121.2(6) . . ?
C101 C100 C102 119.9(6) . . ?
O00V C101 C96 119.9(6) . . ?
O00V C101 C100 120.1(5) . . ?
C96 C101 C100 119.9(6) . . ?
C100 C102 H10A 107.2 . . ?
C100 C102 H10B 107.2 . . ?
C100 C102 C103 120.4(5) . . ?
H10A C102 H10B 106.8 . . ?
C103 C102 H10A 107.2 . . ?
C103 C102 H10B 107.2 . . ?
C03S C103 C102 119.7(6) . . ?
C03S C103 C104 116.7(5) . . ?
C104 C103 C102 122.8(5) . . ?
O00M C104 C103 120.7(5) . . ?
O00M C104 C105 116.8(5) . . ?
C105 C104 C103 122.5(5) . . ?
C104 C105 C106 117.6(6) . . ?
C104 C105 C108 121.1(5) . . ?
C106 C105 C108 120.8(6) . . ?
C105 C106 H106 119.5 . . ?
C107 C106 C105 121.1(6) . . ?
C107 C106 H106 119.5 . . ?
C03S C107 C04T 121.5(6) . . ?
C03S C107 C106 118.9(6) . . ?
C106 C107 C04T 119.5(6) . . ?
C027 C108 H10C 107.8 . . ?
C027 C108 H10D 107.8 . . ?
C105 C108 C027 118.1(5) . . ?
C105 C108 H10C 107.8 . . ?
C105 C108 H10D 107.8 . . ?
H10C C108 H10D 107.1 . . ?
C98 C111 C138 105.0(9) . . ?
C98 C111 C110 101.7(8) . . ?
C117 C111 C98 113.0(7) . . ?
C117 C111 C138 93.0(10) . . ?
C117 C111 C110 94.3(10) . . ?
C118 C111 C98 113.4(12) . . ?
C118 C111 C117 126.1(14) . . ?
C118 C111 C138 100.1(14) . . ?
C120 C111 C98 117.0(11) . . ?
C120 C111 C117 120.3(12) . . ?
C120 C111 C110 105.2(14) . . ?
C04C C112 H112 118.6 . . ?
C04C C112 C114 122.8(8) . . ?
C114 C112 H112 118.6 . . ?
C86 C114 C112 116.7(8) . . ?
C86 C114 C109 125.8(13) . . ?
C86 C114 C136 111.3(10) . . ?
C112 C114 C109 113.1(14) . . ?
C112 C114 C136 126.6(9) . . ?
C111 C117 H11A 109.5 . . ?
C111 C117 H11B 109.5 . . ?
C111 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C04Z C119 H11D 109.5 . . ?
C04Z C119 H11E 109.5 . . ?
C04Z C119 H11F 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C03U C121 H12C 109.5 . . ?
C03U C121 H12D 109.5 . . ?
C03U C121 H12E 109.5 . . ?
H12C C121 H12D 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12F C123 H12G 104.7 . . ?
N4 C123 H12F 101.7 . . ?
N4 C123 H12G 101.7 . . ?
N4 C123 C145 141.3(19) . . ?
C145 C123 H12F 101.7 . . ?
C145 C123 H12G 101.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 H2C 109.7 . . ?
H2A C2 H2B 109.4 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C91 C129 C125 101.0(10) . . ?
C91 C129 C128 109.3(10) . . ?
C91 C129 C126 110.2(9) . . ?
C91 C129 C127 105.4(10) . . ?
C115 C129 C91 113.4(11) . . ?
C115 C129 C125 123.4(18) . . ?
C115 C129 C128 114.1(15) . . ?
C128 C129 C125 93.3(15) . . ?
C116 C129 C91 115.4(9) . . ?
C116 C129 C126 105.1(12) . . ?
C116 C129 C127 115.7(14) . . ?
C127 C129 C126 104.4(14) . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C136 C131 H13D 109.5 . . ?
C136 C131 H13E 109.5 . . ?
C136 C131 H13F 109.5 . . ?
C123 N4 H4 112.3 . . ?
O05A C145 O17 134.1(18) . . ?
O05A C145 C123 118.3(17) . . ?
C123 C145 O17 103.3(17) . . ?
C19 C137 C24 113.5(5) . . ?
C19 C137 H13G 108.9 . . ?
C19 C137 H13H 108.9 . . ?
C24 C137 H13G 108.9 . . ?
C24 C137 H13H 108.9 . . ?
H13G C137 H13H 107.7 . . ?
H5A N5 H5B 108.6 . . ?
C141 N5 H5A 109.5 . . ?
C141 N5 H5B 109.4 . . ?
O06B C140 C141 117.6(15) . . ?
O056 C140 O06B 121.5(14) . . ?
O056 C140 C141 120.9(14) . . ?
N5 C141 C140 120.8(14) . . ?
N5 C141 H14A 107.1 . . ?
N5 C141 H14B 107.1 . . ?
C140 C141 H14A 107.1 . . ?
C140 C141 H14B 107.1 . . ?
H14A C141 H14B 106.8 . . ?
C04T C142 H14C 109.5 . . ?
C04T C142 H14D 109.5 . . ?
C04T C142 H14E 109.5 . . ?
H14C C142 H14D 109.5 . . ?
H14C C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C04K N1 H1A 109.7 . . ?
C04K N1 H1B 110.3 . . ?
H1A N1 H1B 108.4 . . ?
C135 C122 H12H 109.5 . . ?
C135 C122 H12I 109.5 . . ?
C135 C122 H12J 109.5 . . ?
H12H C122 H12I 109.5 . . ?
H12H C122 H12J 109.5 . . ?
H12I C122 H12J 109.5 . . ?
Ti2 Ti8 Ti5 72.34(4) . . ?
Ti2 Ti8 Na01 92.81(11) . . ?
Ti5 Ti8 Na01 63.04(8) . . ?
O00H Ti8 Ti2 41.97(11) . . ?
O00H Ti8 Ti5 106.02(12) . . ?
O00H Ti8 Na01 130.8(2) . . ?
O00H Ti8 O00U 74.14(15) . . ?
O00H Ti8 O019 80.7(2) . . ?
O00K Ti8 Ti2 115.41(12) . . ?
O00K Ti8 Ti5 43.62(11) . . ?
O00K Ti8 Na01 56.00(16) . . ?
O00K Ti8 O00H 146.8(2) . . ?
O00K Ti8 O00U 80.78(16) . . ?
O00K Ti8 O019 81.1(2) . . ?
O00U Ti8 Ti2 34.68(11) . . ?
O00U Ti8 Ti5 38.55(11) . . ?
O00U Ti8 Na01 70.93(15) . . ?
O00U Ti8 O019 96.8(2) . . ?
O1 Ti8 Ti2 133.46(19) . . ?
O1 Ti8 Ti5 152.4(3) . . ?
O1 Ti8 Na01 116.3(4) . . ?
O1 Ti8 O00H 94.4(3) . . ?
O1 Ti8 O00K 111.0(2) . . ?
O1 Ti8 O00U 168.1(2) . . ?
O1 Ti8 O02W 91.5(5) . . ?
O1 Ti8 O019 84.1(5) . . ?
O02W Ti8 Ti2 88.8(2) . . ?
O02W Ti8 Ti5 99.9(2) . . ?
O02W Ti8 Na01 40.47(18) . . ?
O02W Ti8 O00H 106.9(2) . . ?
O02W Ti8 O00K 93.8(2) . . ?
O02W Ti8 O00U 89.0(3) . . ?
O02W Ti8 O019 171.5(2) . . ?
O019 Ti8 Ti2 99.50(16) . . ?
O019 Ti8 Ti5 81.18(17) . . ?
O019 Ti8 Na01 136.41(16) . . ?
C34 C61 H61A 109.5 . . ?
C34 C61 H61B 109.5 . . ?
C34 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C34 C144 H14F 109.5 . . ?
C34 C144 H14G 109.5 . . ?
C34 C144 H14H 109.5 . . ?
H14F C144 H14G 109.5 . . ?
H14F C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C04Z C17 H17A 109.5 . . ?
C04Z C17 H17B 109.5 . . ?
C04Z C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 N2 H2D 108.9 . . ?
C33 N2 H2E 109.6 . . ?
H2D N2 H2E 109.2 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C132 C109 C114 118(2) . . ?
C132 C109 C133 96(2) . . ?
C133 C109 C114 124(2) . . ?
C129 C115 H11G 109.5 . . ?
C129 C115 H11H 109.5 . . ?
C129 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C111 C118 H11J 109.5 . . ?
C111 C118 H11K 109.5 . . ?
C111 C118 H11L 109.5 . . ?
H11J C118 H11K 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C129 C125 H12K 109.5 . . ?
C129 C125 H12L 109.5 . . ?
C129 C125 H12M 109.5 . . ?
H12K C125 H12L 109.5 . . ?
H12K C125 H12M 109.5 . . ?
H12L C125 H12M 109.5 . . ?
C129 C128 H12N 109.3 . . ?
C129 C128 H12O 109.5 . . ?
C129 C128 H12P 109.7 . . ?
H12N C128 H12O 109.5 . . ?
H12N C128 H12P 109.5 . . ?
H12O C128 H12P 109.5 . . ?
C04Z C130 H13I 109.5 . . ?
C04Z C130 H13J 109.5 . . ?
C04Z C130 H13K 109.5 . . ?
H13I C130 H13J 109.5 . . ?
H13I C130 H13K 109.5 . . ?
H13J C130 H13K 109.5 . . ?
C109 C132 H13L 116.5 . . ?
C109 C132 H13M 106.3 . . ?
C109 C132 H13N 105.4 . . ?
H13L C132 H13M 109.5 . . ?
H13L C132 H13N 109.4 . . ?
H13M C132 H13N 109.4 . . ?
C109 C133 H13O 111.0 . . ?
C109 C133 H13P 108.0 . . ?
C109 C133 H13Q 109.4 . . ?
H13O C133 H13P 109.5 . . ?
H13O C133 H13Q 109.5 . . ?
H13P C133 H13Q 109.4 . . ?
C111 C138 H13R 109.5 . . ?
C111 C138 H13S 109.5 . . ?
C111 C138 H13T 109.5 . . ?
H13R C138 H13S 109.5 . . ?
H13R C138 H13T 109.5 . . ?
H13S C138 H13T 109.5 . . ?
O00H Ti8A Ti5 101.6(3) . . ?
O00H Ti8A O00U 65.9(3) . . ?
O00H Ti8A C04H 105.4(4) . . ?
O00K Ti8A Ti5 41.93(14) . . ?
O00K Ti8A O00H 133.8(6) . . ?
O00K Ti8A O00U 70.0(3) . . ?
O00K Ti8A C04H 86.2(3) . . ?
O00U Ti8A Ti5 37.91(12) . . ?
O019 Ti8A Ti5 92.2(3) . . ?
O019 Ti8A O00H 104.9(5) . . ?
O019 Ti8A O00K 103.8(5) . . ?
O019 Ti8A O00U 112.5(4) . . ?
O019 Ti8A C04H 25.9(3) . . ?
O019 Ti8A O1A 145.8(13) . . ?
C04H Ti8A Ti5 66.5(2) . . ?
C04H Ti8A O00U 88.8(3) . . ?
O1A Ti8A Ti5 117.4(12) . . ?
O1A Ti8A O00H 86.6(7) . . ?
O1A Ti8A O00K 89.5(8) . . ?
O1A Ti8A O00U 101.7(13) . . ?
O1A Ti8A C04H 166.6(10) . . ?
C34 C63 H63A 109.5 . . ?
C34 C63 H63B 109.5 . . ?
C34 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C34 C62 H62A 109.5 . . ?
C34 C62 H62B 109.5 . . ?
C34 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C04Z C19A H19A 109.5 . . ?
C04Z C19A H19B 109.5 . . ?
C04Z C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C76 C24A H24A 109.5 . . ?
C76 C24A H24B 109.5 . . ?
C76 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C49 C47 H47A 109.5 . . ?
C49 C47 H47B 109.5 . . ?
C49 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C04Z C80 H80A 109.5 . . ?
C04Z C80 H80B 109.5 . . ?
C04Z C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C111 C110 H11M 109.5 . . ?
C111 C110 H11N 109.5 . . ?
C111 C110 H11O 109.5 . . ?
H11M C110 H11N 109.5 . . ?
H11M C110 H11O 109.5 . . ?
H11N C110 H11O 109.5 . . ?
H11P C113 H11Q 109.5 . . ?
H11P C113 H11R 109.5 . . ?
H11Q C113 H11R 109.5 . . ?
C136 C113 H11P 109.5 . . ?
C136 C113 H11Q 109.5 . . ?
C136 C113 H11R 109.5 . . ?
C129 C116 H11S 109.5 . . ?
C129 C116 H11T 109.5 . . ?
C129 C116 H11U 109.5 . . ?
H11S C116 H11T 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
C111 C120 H12Q 109.5 . . ?
C111 C120 H12R 109.5 . . ?
C111 C120 H12S 109.5 . . ?
H12Q C120 H12R 109.5 . . ?
H12Q C120 H12S 109.5 . . ?
H12R C120 H12S 109.5 . . ?
H12T C124 H12U 109.5 . . ?
H12T C124 H12V 109.5 . . ?
H12U C124 H12V 109.5 . . ?
C136 C124 H12T 109.5 . . ?
C136 C124 H12U 109.5 . . ?
C136 C124 H12V 109.5 . . ?
C129 C126 H12W 109.5 . . ?
C129 C126 H12X 109.5 . . ?
C129 C126 H12Y 109.5 . . ?
H12W C126 H12X 109.5 . . ?
H12W C126 H12Y 109.5 . . ?
H12X C126 H12Y 109.5 . . ?
C129 C127 H12Z 109.5 . . ?
C129 C127 H 109.5 . . ?
C129 C127 HA 109.5 . . ?
H12Z C127 H 109.5 . . ?
H12Z C127 HA 109.5 . . ?
H C127 HA 109.5 . . ?
C131 C136 C114 114.5(12) . . ?
C131 C136 C124 119.4(17) . . ?
C113 C136 C114 114.7(15) . . ?
C113 C136 C131 116.8(19) . . ?
C113 C136 C124 95.4(18) . . ?
C124 C136 C114 92.4(12) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O02W O1A Ti8A 98.2(12) . . ?
C31 O1A O02W 134.2(17) . . ?
C31 O1A Ti8A 127(2) . . ?
C33 N3 H3A 109.4 . . ?
C33 N3 H3B 109.5 . . ?
H3A N3 H3B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti5 O00E Na01 -47.39(17) . . . . ?
Ti1 Ti5 O00E C45 122.1(5) . . . . ?
Ti1 O0A C017 O0A -173.0(3) . . . 2_656 ?
Ti1 O0A C017 C016 7.0(2) . . . . ?
Ti1 O00B C29 C24 80.8(6) . . . . ?
Ti1 O00B C29 C28 -98.9(5) . . . . ?
Ti1 O00I C9 C8 -122.5(5) . . . . ?
Ti1 O00I C9 C10 61.2(7) . . . . ?
Ti1 O00Q C18 C13 77.7(7) . . . . ?
Ti1 O00Q C18 C19 -99.5(6) . . . . ?
Ti1 O09 C016 O09 173.6(3) . . . 2_656 ?
Ti1 O09 C016 C017 -6.4(3) . . . . ?
Ti2 O00H C023 C02L -109.7(5) . . . . ?
Ti2 O00H C023 C038 69.1(7) . . . . ?
Ti2 O00J C022 O00S 178.4(5) . . . . ?
Ti2 O00J C022 C01M -1.1(6) . . . . ?
Ti2 O00L C57 C54 -110.0(5) . . . . ?
Ti2 O00L C57 C59 75.0(7) . . . . ?
Ti2 O00N C01U C01S 80.7(7) . . . . ?
Ti2 O00N C01U C01T -96.1(7) . . . . ?
Ti2 O00O C01M O00C -178.1(4) . . . . ?
Ti2 O00O C01M C022 2.4(6) . . . . ?
Ti3 Ti6 O012 Na00 -48.22(18) . . . 2_656 ?
Ti3 Ti6 O012 C03M 123.7(5) . . . . ?
Ti3 O00D C01G O00D -176.6(3) 2_656 . . 2_656 ?
Ti3 O00D C01G C01J 3.4(3) 2_656 . . . ?
Ti3 O00G C01J O00G 177.2(3) . . . 2_656 ?
Ti3 O00G C01J C01G -2.8(3) . . . . ?
Ti3 O00M C104 C103 62.1(8) . . . . ?
Ti3 O00M C104 C105 -119.9(5) . . . . ?
Ti3 O00R C94 C89 -99.9(6) . . . . ?
Ti3 O00R C94 C93 77.7(7) . . . . ?
Ti3 O00V C101 C96 -100.7(7) . . . . ?
Ti3 O00V C101 C100 78.9(8) . . . . ?
Ti4 Ti7 O01A Na00 -94.67(19) . . . 2_656 ?
Ti4 Ti7 O018 C024 -71.4(7) . . . . ?
Ti4 O00C C01M O00O -178.6(5) . . . . ?
Ti4 O00C C01M C022 0.9(6) . . . . ?
Ti4 O00F C02H C04C 73.9(8) . . . . ?
Ti4 O00F C02H C041 -109.5(6) . . . . ?
Ti4 O00S C022 O00J 179.7(5) . . . . ?
Ti4 O00S C022 C01M -0.8(6) . . . . ?
Ti4 O00W C03D C02K 66.2(8) . . . . ?
Ti4 O00W C03D C02P -116.0(6) . . . . ?
Ti4 O00Y C03B C03A -95.9(7) . . . . ?
Ti4 O00Y C03B C044 80.2(8) . . . . ?
Ti5 Ti1 O00I C9 91.1(5) . . . . ?
Ti5 Ti1 O00K Ti8 153.9(6) . . . . ?
Ti5 Ti1 O00K Ti8A 121.7(5) . . . . ?
Ti5 Ti1 O00Q C18 121.5(5) . . . . ?
Ti5 O00B C29 C24 -96.9(5) . . . . ?
Ti5 O00B C29 C28 83.4(5) . . . . ?
Ti5 O00E C45 C37 -88.2(6) . . . . ?
Ti5 O00E C45 C46 93.6(6) . . . . ?
Ti5 O014 C04H O019 16.8(12) . . . . ?
Ti5 O014 C04H C04K -156.0(5) . . . . ?
Ti5 O014 C04H Ti8A 17.0(8) . . . . ?
Ti6 Ti3 O00M C104 89.3(6) . . . . ?
Ti6 Ti3 O00T Ti7 156.9(6) . . . . ?
Ti6 Ti3 O00V C101 122.1(6) . . . . ?
Ti6 Ti7 O01A Na00 -23.0(2) . . . 2_656 ?
Ti6 Ti7 O018 C024 136.3(5) . . . . ?
Ti6 O00R C94 C89 83.1(6) . . . . ?
Ti6 O00R C94 C93 -99.4(6) . . . . ?
Ti6 O011 C03I O00Z 19.8(10) . . . . ?
Ti6 O011 C03I C33 -162.4(5) . . . . ?
Ti6 O012 C03M C81 -88.5(7) . . . . ?
Ti6 O012 C03M C84 95.7(7) . . . . ?
Ti7 Ti4 O00F C02H 99.1(5) . . . . ?
Ti7 Ti4 O00P Ti6 150.0(5) . . . . ?
Ti7 Ti4 O00Y C03B 122.4(5) . . . . ?
Ti7 Ti6 O012 Na00 23.3(2) . . . 2_656 ?
Ti7 Ti6 O012 C03M -164.8(5) . . . . ?
Ti7 O00W C03D C02K -111.1(6) . . . . ?
Ti7 O00W C03D C02P 66.8(7) . . . . ?
Ti7 O00Z C03I O011 -3.4(9) . . . . ?
Ti7 O00Z C03I C33 178.9(5) . . . . ?
Ti7 O018 C024 C01K 67.7(8) . . . . ?
Ti7 O018 C024 C027 -112.3(6) . . . . ?
Na00 Ti6 O012 C03M 171.9(6) 2_656 . . . ?
Na00 Ti7 O018 C024 52.4(6) 2_656 . . . ?
Na00 O00D C01G O00D 25.9(2) . . . 2_656 ?
Na00 O00D C01G C01J -154.1(2) . . . . ?
Na00 O05A C145 O17 -46(3) . . . . ?
Na00 O05A C145 O17 166.3(17) 2_656 . . . ?
Na00 O05A C145 C123 14(3) 2_656 . . . ?
Na00 O05A C145 C123 162.1(12) . . . . ?
Na00 O012 C03M C81 82.0(7) 2_656 . . . ?
Na00 O012 C03M C84 -93.8(7) 2_656 . . . ?
Na01 Ti5 O00E C45 169.5(6) . . . . ?
Na01 O0A C017 O0A 25.3(2) . . . 2_656 ?
Na01 O0A C017 C016 -154.7(2) . . . . ?
Na01 O00E C45 C37 79.5(6) . . . . ?
Na01 O00E C45 C46 -98.7(6) . . . . ?
Na01 O02W Ti8 Ti2 -95.8(2) . . . . ?
Na01 O02W Ti8 Ti5 -23.9(2) . . . . ?
Na01 O02W Ti8 O00H -134.2(2) . . . . ?
Na01 O02W Ti8 O00K 19.6(3) . . . . ?
Na01 O02W Ti8 O00U -61.1(2) . . . . ?
Na01 O02W Ti8 O1 130.8(3) . . . . ?
Na01 O02W O1A C31 116.1(13) . . . . ?
Na01 O02W O1A Ti8A -74.9(9) . . . . ?
Na01 O056 C140 O06B 163.6(10) . . . . ?
Na01 O056 C140 O06B 5(2) 2_656 . . . ?
Na01 O056 C140 C141 -174.9(11) 2_656 . . . ?
Na01 O056 C140 C141 -16(2) . . . . ?
O0A Ti1 O00I C9 174.8(5) . . . . ?
O0A Ti1 O00K Ti5 92.83(17) . . . . ?
O0A Ti1 O00K Ti8 -113.3(5) . . . . ?
O0A Ti1 O00K Ti8A -145.4(4) . . . . ?
O0A Ti1 O00Q C18 -1.7(10) . . . . ?
O00B Ti1 O00K Ti5 0.36(16) . . . . ?
O00B Ti1 O00K Ti8 154.2(6) . . . . ?
O00B Ti1 O00K Ti8A 122.1(4) . . . . ?
O00B Ti1 O00Q C18 85.2(6) . . . . ?
O00B Ti5 O00E Na01 -86.40(18) . . . . ?
O00B Ti5 O00E C45 83.1(5) . . . . ?
O00C Ti4 O00F C02H 166.7(5) . . . . ?
O00C Ti4 O00P Ti6 -140.0(4) . . . . ?
O00C Ti4 O00P Ti7 70.02(18) . . . . ?
O00C Ti4 O00Y C03B -14.6(10) . . . . ?
O00C C01M C022 O00J 179.5(5) . . . . ?
O00C C01M C022 O00S 0.0(7) . . . . ?
O00D Ti3 O00M C104 173.6(5) 2_656 . . . ?
O00D Ti3 O00T Ti6 91.92(17) 2_656 . . . ?
O00D Ti3 O00T Ti7 -111.1(5) 2_656 . . . ?
O00D Ti3 O00V C101 1.3(11) 2_656 . . . ?
O00D C01G C01J O00G -0.4(3) . . . 2_656 ?
O00D C01G C01J O00G -0.4(3) 2_656 . . . ?
O00D C01G C01J O00G 179.6(3) . . . . ?
O00D C01G C01J O00G 179.6(3) 2_656 . . 2_656 ?
O00E C45 C46 C44 175.7(5) . . . . ?
O00E C45 C46 C58 0.3(9) . . . . ?
O00F Ti4 O00P Ti6 -55.4(4) . . . . ?
O00F Ti4 O00P Ti7 154.59(17) . . . . ?
O00F Ti4 O00Y C03B -92.4(5) . . . . ?
O00F C02H C04C C059 6.1(11) . . . . ?
O00F C02H C04C C112 177.7(7) . . . . ?
O00F C02H C041 C85 -3.0(9) . . . . ?
O00F C02H C041 C86 177.5(7) . . . . ?
O00G Ti3 O00M C104 -110.2(5) . . . . ?
O00G Ti3 O00T Ti6 47.1(5) . . . . ?
O00G Ti3 O00T Ti7 -155.9(4) . . . . ?
O00G Ti3 O00V C101 1.3(6) . . . . ?
O00H Ti2 O00N C01U 81.4(5) . . . . ?
O00H Ti2 O00U Ti5 129.1(4) . . . . ?
O00H Ti2 O00U Ti8 -17.8(2) . . . . ?
O00H Ti2 O00U Ti8A 3.5(3) . . . . ?
O00H C023 C038 C03F 0.5(9) . . . . ?
O00H C023 C038 C03P -177.4(5) . . . . ?
O00I Ti1 O00K Ti5 179.08(16) . . . . ?
O00I Ti1 O00K Ti8 -27.0(6) . . . . ?
O00I Ti1 O00K Ti8A -59.2(4) . . . . ?
O00I Ti1 O00Q C18 -93.8(6) . . . . ?
O00I C9 C10 C11 177.1(5) . . . . ?
O00I C9 C10 C12 6.8(8) . . . . ?
O00J Ti2 O00L C57 -114.4(4) . . . . ?
O00J Ti2 O00N C01U -1.4(5) . . . . ?
O00J Ti2 O00U Ti5 158.3(3) . . . . ?
O00J Ti2 O00U Ti8 11.4(6) . . . . ?
O00J Ti2 O00U Ti8A 32.8(6) . . . . ?
O00K Ti1 O00I C9 90.1(5) . . . . ?
O00K Ti1 O00Q C18 162.2(5) . . . . ?
O00K Ti5 O00E Na01 -13.6(2) . . . . ?
O00K Ti5 O00E C45 155.9(5) . . . . ?
O00L Ti2 O00N C01U -95.9(5) . . . . ?
O00L Ti2 O00U Ti5 -58.0(4) . . . . ?
O00L Ti2 O00U Ti8 155.1(2) . . . . ?
O00L Ti2 O00U Ti8A 176.4(3) . . . . ?
O00L C57 C59 C02N 1.9(9) . . . . ?
O00L C57 C59 C56 -178.8(6) . . . . ?
O00M Ti3 O00T Ti6 179.08(17) . . . . ?
O00M Ti3 O00T Ti7 -24.0(5) . . . . ?
O00M Ti3 O00V C101 -93.4(6) . . . . ?
O00M C104 C105 C106 179.6(5) . . . . ?
O00M C104 C105 C108 -8.5(8) . . . . ?
O00N Ti2 O00L C57 -26.1(4) . . . . ?
O00N Ti2 O00U Ti5 38.4(5) . . . . ?
O00N Ti2 O00U Ti8 -108.5(2) . . . . ?
O00N Ti2 O00U Ti8A -87.2(3) . . . . ?
O00O Ti2 O00L C57 169.7(4) . . . . ?
O00O Ti2 O00N C01U -16.2(9) . . . . ?
O00O Ti2 O00U Ti5 -142.7(4) . . . . ?
O00O Ti2 O00U Ti8 70.4(2) . . . . ?
O00O Ti2 O00U Ti8A 91.8(3) . . . . ?
O00O C01M C022 O00J -0.9(7) . . . . ?
O00O C01M C022 O00S 179.6(5) . . . . ?
O00P Ti4 O00F C02H 74.7(5) . . . . ?
O00P Ti4 O00Y C03B 162.6(5) . . . . ?
O00P Ti6 O012 Na00 62.4(2) . . . 2_656 ?
O00P Ti6 O012 C03M -125.7(5) . . . . ?
O00P Ti7 O01A Na00 -59.9(2) . . . 2_656 ?
O00P Ti7 O018 C024 -80.7(12) . . . . ?
O00Q Ti1 O00I C9 -18.8(5) . . . . ?
O00Q Ti1 O00K Ti5 -83.44(19) . . . . ?
O00Q Ti1 O00K Ti8 70.4(6) . . . . ?
O00Q Ti1 O00K Ti8A 38.3(4) . . . . ?
O00Q C18 C19 C16 -175.5(5) . . . . ?
O00Q C18 C19 C137 7.3(8) . . . . ?
O00R Ti3 O00T Ti6 -0.38(16) . . . . ?
O00R Ti3 O00T Ti7 156.6(5) . . . . ?
O00R Ti3 O00V C101 86.3(6) . . . . ?
O00R Ti6 O012 Na00 -87.7(2) . . . 2_656 ?
O00R Ti6 O012 C03M 84.2(5) . . . . ?
O00S Ti4 O00F C02H -117.2(5) . . . . ?
O00S Ti4 O00P Ti6 158.8(3) . . . . ?
O00S Ti4 O00P Ti7 8.8(5) . . . . ?
O00S Ti4 O00Y C03B 1.5(5) . . . . ?
O00T Ti3 O00M C104 88.3(5) . . . . ?
O00T Ti3 O00V C101 162.5(6) . . . . ?
O00T Ti6 O012 Na00 -14.8(2) . . . 2_656 ?
O00T Ti6 O012 C03M 157.1(5) . . . . ?
O00T Ti7 O01A Na00 20.2(2) . . . 2_656 ?
O00T Ti7 O018 C024 115.3(6) . . . . ?
O00U Ti2 O00L C57 78.2(4) . . . . ?
O00U Ti2 O00N C01U 159.9(5) . . . . ?
O00U Ti5 O00E Na01 63.33(19) . . . . ?
O00U Ti5 O00E C45 -127.2(5) . . . . ?
O00V Ti3 O00M C104 -20.6(5) . . . . ?
O00V Ti3 O00T Ti6 -83.5(2) . . . . ?
O00V Ti3 O00T Ti7 73.4(5) . . . . ?
O00W Ti4 O00P Ti6 133.3(4) . . . . ?
O00W Ti4 O00P Ti7 -16.72(17) . . . . ?
O00W Ti4 O00Y C03B 83.7(5) . . . . ?
O00W Ti7 O01A Na00 -133.2(2) . . . 2_656 ?
O00W Ti7 O018 C024 -85.8(6) . . . . ?
O00Y Ti4 O00F C02H -27.9(5) . . . . ?
O00Y Ti4 O00P Ti6 40.7(4) . . . . ?
O00Y Ti4 O00P Ti7 -109.27(19) . . . . ?
O00Y C03B C044 C04X 178.5(6) . . . . ?
O00Y C03B C044 C059 -11.3(10) . . . . ?
O00Z Ti7 O018 C024 -167.9(6) . . . . ?
O00Z C03I C33 N2 143.1(9) . . . . ?
O00Z C03I C33 N3 -41.8(13) . . . . ?
O01A Ti7 O018 C024 19.1(6) . . . . ?
O06B C140 C141 N5 13(3) . . . . ?
O09 Ti1 O00I C9 -109.0(5) . . . . ?
O09 Ti1 O00K Ti5 50.2(4) . . . . ?
O09 Ti1 O00K Ti8 -155.9(4) . . . . ?
O09 Ti1 O00K Ti8A 172.0(4) . . . . ?
O09 Ti1 O00Q C18 -0.2(6) . . . . ?
O09 C016 C017 O0A -0.5(2) 2_656 . . 2_656 ?
O09 C016 C017 O0A 179.5(2) 2_656 . . . ?
O09 C016 C017 O0A 179.5(2) . . . 2_656 ?
O09 C016 C017 O0A -0.5(2) . . . . ?
O011 C03I C33 N2 -34.8(11) . . . . ?
O011 C03I C33 N3 140.3(11) . . . . ?
O012 C03M C81 C87 -175.3(6) . . . . ?
O012 C03M C81 C88 3.3(10) . . . . ?
O012 C03M C84 C83 174.3(6) . . . . ?
O012 C03M C84 C85 -4.7(10) . . . . ?
O013 Ti5 O00E Na01 173.4(2) . . . . ?
O013 Ti5 O00E C45 -17.1(5) . . . . ?
O014 C04H C04K N1 -40.6(10) . . . . ?
O015 Ti6 O012 Na00 171.7(2) . . . 2_656 ?
O015 Ti6 O012 C03M -16.4(6) . . . . ?
O018 Ti7 O01A Na00 132.0(2) . . . 2_656 ?
O018 C024 C027 C03K -169.4(6) . . . . ?
O018 C024 C027 C108 16.9(8) . . . . ?
O019 C04H C04K N1 145.9(7) . . . . ?
O056 C140 C141 N5 -167.0(17) . . . . ?
C01K C01Z C02P C03D -105.0(7) . . . . ?
C01K C01Z C02P C025 79.8(7) . . . . ?
C01K C02G C02Y C03K 4.9(10) . . . . ?
C01K C02G C02Y C03U 176.7(8) . . . . ?
C01K C024 C027 C03K 10.6(9) . . . . ?
C01K C024 C027 C108 -163.2(5) . . . . ?
C01S C02N C59 C56 86.1(8) . . . . ?
C01S C02N C59 C57 -94.5(8) . . . . ?
C01S C03L C03Y C03C 3.4(11) . . . . ?
C01S C03L C03Y C135 179.2(8) . . . . ?
C01T C03C C03Y C03L -2.8(10) . . . . ?
C01T C03C C03Y C135 -178.7(7) . . . . ?
C01T C03F C038 C03P 82.6(7) . . . . ?
C01T C03F C038 C023 -95.4(7) . . . . ?
C01U C01S C02N C59 53.3(9) . . . . ?
C01U C01S C03L C03Y -1.4(11) . . . . ?
C01U C01T C03C C03Y 0.3(10) . . . . ?
C01U C01T C03F C038 88.8(7) . . . . ?
C01Z C01K C02G C02Y -173.6(6) . . . . ?
C01Z C01K C024 O018 -14.5(9) . . . . ?
C01Z C01K C024 C027 165.5(5) . . . . ?
C01Z C02P C03D O00W 1.9(9) . . . . ?
C01Z C02P C03D C02K 179.7(6) . . . . ?
C01Z C02P C025 C02Q 177.7(6) . . . . ?
C02G C01K C01Z C02P -111.2(7) . . . . ?
C02G C01K C024 O018 169.3(6) . . . . ?
C02G C01K C024 C027 -10.7(9) . . . . ?
C02G C02Y C03K C027 -5.0(11) . . . . ?
C02G C02Y C03U C05G 135.4(8) . . . . ?
C02G C02Y C03U C05Z -101.9(9) . . . . ?
C02G C02Y C03U C121 19.6(13) . . . . ?
C02H C04C C059 C044 -97.3(9) . . . . ?
C02H C04C C112 C114 2.4(15) . . . . ?
C02H C041 C85 C84 147.1(6) . . . . ?
C02H C041 C86 C114 7.1(14) . . . . ?
C02L C03G C03T C03P 3.1(9) . . . . ?
C02L C03G C03T C66 -175.4(6) . . . . ?
C02L C03N C73 C72 -107.6(7) . . . . ?
C02L C03N C73 C31 77.4(8) . . . . ?
C02L C023 C038 C03F 179.2(5) . . . . ?
C02L C023 C038 C03P 1.3(9) . . . . ?
C02N C01S C01U O00N -8.4(9) . . . . ?
C02N C01S C01U C01T 168.3(6) . . . . ?
C02N C01S C03L C03Y -171.0(7) . . . . ?
C02Y C03K C027 C024 -2.5(10) . . . . ?
C02Y C03K C027 C108 171.2(6) . . . . ?
C03A C03B C044 C04X -5.7(11) . . . . ?
C03A C03B C044 C059 164.6(7) . . . . ?
C03B C03A C036 C02K 91.6(7) . . . . ?
C03B C03A C047 C04O -3.2(11) . . . . ?
C03B C044 C059 C04C 55.4(10) . . . . ?
C03C C01T C01U O00N 178.5(5) . . . . ?
C03C C01T C01U C01S 1.8(9) . . . . ?
C03C C01T C03F C038 -83.8(7) . . . . ?
C03C C03Y C135 C134 4.9(13) . . . . ?
C03C C03Y C135 C4 142.5(9) . . . . ?
C03C C03Y C135 C122 -108.0(9) . . . . ?
C03D C02K C033 C02Q -3.5(10) . . . . ?
C03D C02K C036 C03A -97.0(7) . . . . ?
C03D C02P C025 C02Q 2.4(9) . . . . ?
C03F C01T C01U O00N 5.8(8) . . . . ?
C03F C01T C01U C01S -170.8(6) . . . . ?
C03F C01T C03C C03Y 172.8(6) . . . . ?
C03G C02L C03N C73 79.3(7) . . . . ?
C03G C02L C023 O00H 177.0(5) . . . . ?
C03G C02L C023 C038 -1.8(8) . . . . ?
C03G C03T C66 C64 116.3(9) . . . . ?
C03G C03T C66 C65 -118.4(8) . . . . ?
C03G C03T C66 C67 -1.3(10) . . . . ?
C03K C02Y C03U C05G -52.9(11) . . . . ?
C03K C02Y C03U C05Z 69.8(10) . . . . ?
C03K C02Y C03U C121 -168.7(9) . . . . ?
C03K C027 C108 C105 99.5(7) . . . . ?
C03L C01S C01U O00N -178.0(6) . . . . ?
C03L C01S C01U C01T -1.3(10) . . . . ?
C03L C01S C02N C59 -137.6(7) . . . . ?
C03L C03Y C135 C134 -170.9(10) . . . . ?
C03L C03Y C135 C4 -33.3(12) . . . . ?
C03L C03Y C135 C122 76.2(11) . . . . ?
C03M C81 C87 C82 0.8(12) . . . . ?
C03M C81 C88 C89 92.9(8) . . . . ?
C03M C84 C85 C041 -104.2(7) . . . . ?
C03N C02L C03G C03T 179.0(6) . . . . ?
C03N C02L C023 O00H -2.5(8) . . . . ?
C03N C02L C023 C038 178.7(5) . . . . ?
C03N C73 C31 O1 -20.4(12) . . . . ?
C03N C73 C31 C69 168.4(6) . . . . ?
C03N C73 C31 O1A 19.0(14) . . . . ?
C03P C03T C66 C64 -62.2(10) . . . . ?
C03P C03T C66 C65 63.2(9) . . . . ?
C03P C03T C66 C67 -179.8(7) . . . . ?
C03S C103 C104 O00M 179.1(5) . . . . ?
C03S C103 C104 C105 1.2(9) . . . . ?
C03T C03P C038 C03F -176.6(6) . . . . ?
C03T C03P C038 C023 1.5(9) . . . . ?
C03U C02Y C03K C027 -177.0(8) . . . . ?
C04C C02H C041 C85 173.5(7) . . . . ?
C04C C02H C041 C86 -6.0(11) . . . . ?
C04C C112 C114 C86 -1.5(18) . . . . ?
C04C C112 C114 C109 -159.5(15) . . . . ?
C04C C112 C114 C136 150.3(12) . . . . ?
C04H O019 Ti8A Ti5 -7.8(7) . . . . ?
C04H O019 Ti8A O00H 94.8(7) . . . . ?
C04H O019 Ti8A O00K -48.6(7) . . . . ?
C04H O019 Ti8A O00U 25.2(8) . . . . ?
C04H O019 Ti8A O1A -158.8(10) . . . . ?
C04O C04X C044 C03B 3.6(11) . . . . ?
C04O C04X C044 C059 -166.7(7) . . . . ?
C04X C04O C047 C03A 1.4(12) . . . . ?
C04X C04O C1 C05N 121.5(9) . . . . ?
C04X C04O C1 C06J -120.8(10) . . . . ?
C04X C04O C1 C2 0.2(13) . . . . ?
C04X C044 C059 C04C -134.5(7) . . . . ?
C04Z C82 C83 C84 177.9(8) . . . . ?
C04Z C82 C87 C81 -178.7(8) . . . . ?
C5 C6 C7 C8 173.6(5) . . . . ?
C5 C6 C11 C10 -174.7(5) . . . . ?
C05K C04T C107 C03S -179.6(9) . . . . ?
C05K C04T C107 C106 3.3(13) . . . . ?
C05W C04T C107 C03S 62.1(10) . . . . ?
C05W C04T C107 C106 -115.0(9) . . . . ?
C6 C7 C8 C9 1.5(8) . . . . ?
C6 C7 C8 C68 -172.6(5) . . . . ?
C7 C6 C11 C10 -0.8(9) . . . . ?
C7 C8 C9 O00I -178.2(4) . . . . ?
C7 C8 C9 C10 -1.9(8) . . . . ?
C7 C8 C68 C69 -46.1(7) . . . . ?
C8 C9 C10 C11 1.0(8) . . . . ?
C8 C9 C10 C12 -169.3(5) . . . . ?
C8 C68 C69 C70 95.4(8) . . . . ?
C8 C68 C69 C31 -92.4(7) . . . . ?
C9 C8 C68 C69 139.9(6) . . . . ?
C9 C10 C11 C6 0.3(8) . . . . ?
C9 C10 C12 C13 -95.7(7) . . . . ?
C10 C12 C13 C14 -125.7(7) . . . . ?
C10 C12 C13 C18 65.2(8) . . . . ?
C11 C6 C7 C8 -0.2(8) . . . . ?
C11 C10 C12 C13 94.3(7) . . . . ?
C12 C10 C11 C6 171.0(5) . . . . ?
C12 C13 C14 C15 -168.0(7) . . . . ?
C12 C13 C18 O00Q -14.5(8) . . . . ?
C12 C13 C18 C19 162.6(5) . . . . ?
C13 C14 C15 C16 2.3(12) . . . . ?
C13 C14 C15 C20 179.8(9) . . . . ?
C13 C18 C19 C16 7.4(9) . . . . ?
C13 C18 C19 C137 -169.8(5) . . . . ?
C14 C13 C18 O00Q 176.0(6) . . . . ?
C14 C13 C18 C19 -6.9(9) . . . . ?
C14 C15 C16 C19 -1.8(11) . . . . ?
C14 C15 C20 C21 -12.7(15) . . . . ?
C14 C15 C20 C22 -124.4(9) . . . . ?
C14 C15 C20 C23 118.2(11) . . . . ?
C15 C16 C19 C18 -2.8(9) . . . . ?
C15 C16 C19 C137 174.4(6) . . . . ?
C16 C15 C20 C21 164.8(9) . . . . ?
C16 C15 C20 C22 53.1(12) . . . . ?
C16 C15 C20 C23 -64.4(13) . . . . ?
C16 C19 C137 C24 -94.9(7) . . . . ?
C18 C13 C14 C15 1.8(11) . . . . ?
C18 C19 C137 C24 82.2(7) . . . . ?
C20 C15 C16 C19 -179.3(8) . . . . ?
C023 C02L C03G C03T -0.5(9) . . . . ?
C023 C02L C03N C73 -101.3(7) . . . . ?
C24 C25 C26 C27 1.9(9) . . . . ?
C24 C25 C26 C34 -174.9(6) . . . . ?
C024 C01K C01Z C02P 72.7(7) . . . . ?
C024 C01K C02G C02Y 2.6(9) . . . . ?
C024 C027 C108 C105 -87.0(7) . . . . ?
C25 C24 C29 O00B 179.8(5) . . . . ?
C25 C24 C29 C28 -0.4(8) . . . . ?
C25 C24 C137 C19 85.3(7) . . . . ?
C25 C26 C27 C28 -2.6(9) . . . . ?
C25 C26 C34 C61 -179.7(14) . . . . ?
C25 C26 C34 C144 -81.4(14) . . . . ?
C25 C26 C34 C63 -127.5(9) . . . . ?
C25 C26 C34 C62 -1.3(12) . . . . ?
C25 C26 C34 C35 109.2(10) . . . . ?
C025 C02P C03D O00W 177.1(5) . . . . ?
C025 C02P C03D C02K -5.1(9) . . . . ?
C025 C02Q C033 C02K 0.9(10) . . . . ?
C025 C02Q C049 C04J -125.0(8) . . . . ?
C025 C02Q C049 C04P 114.1(8) . . . . ?
C025 C02Q C049 C052 -7.3(9) . . . . ?
C26 C27 C28 C29 1.8(8) . . . . ?
C26 C27 C28 C36 -177.3(5) . . . . ?
C27 C26 C34 C61 3.7(16) . . . . ?
C27 C26 C34 C144 101.9(14) . . . . ?
C27 C26 C34 C63 55.8(11) . . . . ?
C27 C26 C34 C62 -178.0(8) . . . . ?
C27 C26 C34 C35 -67.4(10) . . . . ?
C27 C28 C29 O00B 179.5(5) . . . . ?
C27 C28 C29 C24 -0.2(8) . . . . ?
C27 C28 C36 C37 84.8(6) . . . . ?
C28 C36 C37 C38 -87.9(6) . . . . ?
C28 C36 C37 C45 93.6(6) . . . . ?
C29 C24 C25 C26 -0.5(9) . . . . ?
C29 C24 C137 C19 -95.3(7) . . . . ?
C29 C28 C36 C37 -94.3(6) . . . . ?
C30 C5 C6 C7 127.9(6) . . . . ?
C30 C5 C6 C11 -58.5(7) . . . . ?
C32 C5 C6 C7 8.5(8) . . . . ?
C32 C5 C6 C11 -177.8(6) . . . . ?
C033 C02K C03D O00W -176.7(6) . . . . ?
C033 C02K C03D C02P 5.5(9) . . . . ?
C033 C02K C036 C03A 81.4(7) . . . . ?
C033 C02Q C025 C02P -0.3(10) . . . . ?
C033 C02Q C049 C04J 58.6(9) . . . . ?
C033 C02Q C049 C04P -62.3(9) . . . . ?
C033 C02Q C049 C052 176.4(6) . . . . ?
C34 C26 C27 C28 174.3(6) . . . . ?
C36 C28 C29 O00B -1.4(7) . . . . ?
C36 C28 C29 C24 178.9(5) . . . . ?
C36 C37 C38 C39 -179.1(5) . . . . ?
C36 C37 C45 O00E 2.1(8) . . . . ?
C36 C37 C45 C46 -179.7(5) . . . . ?
C036 C02K C03D O00W 1.8(10) . . . . ?
C036 C02K C03D C02P -176.1(6) . . . . ?
C036 C02K C033 C02Q 178.0(6) . . . . ?
C036 C03A C03B O00Y 3.5(9) . . . . ?
C036 C03A C03B C044 -172.5(6) . . . . ?
C036 C03A C047 C04O 174.5(7) . . . . ?
C37 C38 C39 C42 -178.4(5) . . . . ?
C37 C38 C39 C44 0.2(9) . . . . ?
C37 C45 C46 C44 -2.4(9) . . . . ?
C37 C45 C46 C58 -177.8(5) . . . . ?
C38 C37 C45 O00E -176.4(5) . . . . ?
C38 C37 C45 C46 1.7(9) . . . . ?
C38 C39 C42 C40 70.9(9) . . . . ?
C38 C39 C42 C41 -52.8(9) . . . . ?
C38 C39 C42 C43 -174.0(6) . . . . ?
C38 C39 C44 C46 -1.0(9) . . . . ?
C038 C03P C03T C03G -3.6(9) . . . . ?
C038 C03P C03T C66 175.0(6) . . . . ?
C39 C44 C46 C45 2.1(9) . . . . ?
C39 C44 C46 C58 177.5(6) . . . . ?
C041 C02H C04C C059 -170.3(7) . . . . ?
C041 C02H C04C C112 1.3(12) . . . . ?
C041 C86 C114 C112 -3.4(17) . . . . ?
C041 C86 C114 C109 151.4(18) . . . . ?
C041 C86 C114 C136 -159.4(10) . . . . ?
C42 C39 C44 C46 177.5(6) . . . . ?
C44 C39 C42 C40 -107.6(9) . . . . ?
C44 C39 C42 C41 128.7(8) . . . . ?
C44 C39 C42 C43 7.5(9) . . . . ?
C44 C46 C58 C54 78.3(7) . . . . ?
C45 C37 C38 C39 -0.5(9) . . . . ?
C45 C46 C58 C54 -106.6(6) . . . . ?
C047 C03A C03B O00Y -178.6(6) . . . . ?
C047 C03A C03B C044 5.3(10) . . . . ?
C047 C03A C036 C02K -86.0(8) . . . . ?
C047 C04O C04X C044 -1.6(12) . . . . ?
C047 C04O C1 C05N -58.1(11) . . . . ?
C047 C04O C1 C06J 59.5(12) . . . . ?
C047 C04O C1 C2 -179.5(10) . . . . ?
C48 C49 C53 C55 157.3(9) . . . . ?
C48 C49 C53 C56 -18.8(16) . . . . ?
C49 C53 C55 C54 -180.0(9) . . . . ?
C49 C53 C56 C59 178.3(9) . . . . ?
C049 C02Q C025 C02P -176.7(6) . . . . ?
C049 C02Q C033 C02K 177.4(6) . . . . ?
C53 C56 C59 C02N 175.9(8) . . . . ?
C53 C56 C59 C57 -3.5(12) . . . . ?
C54 C57 C59 C02N -172.9(6) . . . . ?
C54 C57 C59 C56 6.5(10) . . . . ?
C55 C53 C56 C59 2.1(15) . . . . ?
C55 C54 C57 O00L 177.0(6) . . . . ?
C55 C54 C57 C59 -8.0(10) . . . . ?
C55 C54 C58 C46 -34.1(9) . . . . ?
C56 C53 C55 C54 -3.7(15) . . . . ?
C1 C04O C04X C044 178.7(8) . . . . ?
C1 C04O C047 C03A -178.9(7) . . . . ?
C57 C54 C55 C53 6.5(12) . . . . ?
C57 C54 C58 C46 147.6(6) . . . . ?
C58 C54 C55 C53 -171.8(8) . . . . ?
C58 C54 C57 O00L -4.6(8) . . . . ?
C58 C54 C57 C59 170.3(6) . . . . ?
C059 C04C C112 C114 174.3(10) . . . . ?
C60 C5 C6 C7 -110.8(7) . . . . ?
C60 C5 C6 C11 62.9(8) . . . . ?
C68 C8 C9 O00I -4.1(7) . . . . ?
C68 C8 C9 C10 172.1(5) . . . . ?
C68 C69 C70 C71 172.7(7) . . . . ?
C68 C69 C31 O1 23.5(12) . . . . ?
C68 C69 C31 C73 -165.1(6) . . . . ?
C68 C69 C31 O1A -17.6(17) . . . . ?
C69 C70 C71 C72 -8.6(13) . . . . ?
C69 C70 C71 C76 -179.7(9) . . . . ?
C69 C31 O1A O02W -84.4(17) . . . . ?
C69 C31 O1A Ti8A 109.3(11) . . . . ?
C70 C69 C31 O1 -163.9(10) . . . . ?
C70 C69 C31 C73 7.5(10) . . . . ?
C70 C69 C31 O1A 155.1(15) . . . . ?
C70 C71 C72 C73 9.4(13) . . . . ?
C70 C71 C76 C77 60.4(12) . . . . ?
C70 C71 C76 C79 172.3(17) . . . . ?
C70 C71 C76 C24A -128.3(13) . . . . ?
C70 C71 C76 C78 120.7(17) . . . . ?
C70 C71 C76 C75 -38.0(16) . . . . ?
C71 C72 C73 C03N -177.3(8) . . . . ?
C71 C72 C73 C31 -2.1(11) . . . . ?
C72 C71 C76 C77 -110.4(11) . . . . ?
C72 C71 C76 C79 1(2) . . . . ?
C72 C71 C76 C24A 60.9(15) . . . . ?
C72 C71 C76 C78 -50(2) . . . . ?
C72 C71 C76 C75 151.2(12) . . . . ?
C72 C73 C31 O1 164.4(10) . . . . ?
C72 C73 C31 C69 -6.7(10) . . . . ?
C72 C73 C31 O1A -156.2(13) . . . . ?
C73 C31 O1A O02W 66.1(15) . . . . ?
C73 C31 O1A Ti8A -100.2(15) . . . . ?
C31 O1 Ti8 Ti2 -70.6(12) . . . . ?
C31 O1 Ti8 Ti5 134.0(7) . . . . ?
C31 O1 Ti8 Na01 52.4(9) . . . . ?
C31 O1 Ti8 O00H -87.9(9) . . . . ?
C31 O1 Ti8 O00K 113.8(8) . . . . ?
C31 O1 Ti8 O00U -73(3) . . . . ?
C31 O1 Ti8 O02W 19.1(9) . . . . ?
C31 O1 Ti8 O019 -168.1(9) . . . . ?
C31 C69 C70 C71 0.3(11) . . . . ?
C76 C71 C72 C73 -179.5(9) . . . . ?
C81 C03M C84 C83 -1.5(10) . . . . ?
C81 C03M C84 C85 179.5(6) . . . . ?
C81 C88 C89 C90 84.1(8) . . . . ?
C81 C88 C89 C94 -95.3(7) . . . . ?
C82 C83 C84 C03M 1.0(11) . . . . ?
C82 C83 C84 C85 -179.9(7) . . . . ?
C83 C82 C87 C81 -1.2(12) . . . . ?
C83 C84 C85 C041 76.8(8) . . . . ?
C84 C03M C81 C87 0.6(10) . . . . ?
C84 C03M C81 C88 179.2(6) . . . . ?
C85 C041 C86 C114 -172.4(9) . . . . ?
C86 C041 C85 C84 -33.4(10) . . . . ?
C86 C114 C109 C132 -34(3) . . . . ?
C86 C114 C109 C133 -155(2) . . . . ?
C86 C114 C136 C131 -23.9(17) . . . . ?
C86 C114 C136 C113 115.1(17) . . . . ?
C86 C114 C136 C124 -147.8(15) . . . . ?
C87 C81 C88 C89 -88.5(8) . . . . ?
C87 C82 C83 C84 0.3(12) . . . . ?
C88 C81 C87 C82 -177.8(7) . . . . ?
C88 C89 C90 C91 179.1(7) . . . . ?
C88 C89 C94 O00R -0.3(9) . . . . ?
C88 C89 C94 C93 -177.8(6) . . . . ?
C89 C90 C91 C92 0.3(11) . . . . ?
C89 C90 C91 C129 175.7(7) . . . . ?
C90 C89 C94 O00R -179.7(6) . . . . ?
C90 C89 C94 C93 2.8(9) . . . . ?
C90 C91 C92 C93 -0.4(11) . . . . ?
C90 C91 C129 C115 -122.4(17) . . . . ?
C90 C91 C129 C125 103.6(13) . . . . ?
C90 C91 C129 C128 6.1(14) . . . . ?
C90 C91 C129 C116 58.3(16) . . . . ?
C90 C91 C129 C126 177.2(11) . . . . ?
C90 C91 C129 C127 -70.7(14) . . . . ?
C91 C92 C93 C94 1.7(11) . . . . ?
C91 C92 C93 C95 177.9(7) . . . . ?
C92 C91 C129 C115 52.6(19) . . . . ?
C92 C91 C129 C125 -81.4(14) . . . . ?
C92 C91 C129 C128 -178.9(12) . . . . ?
C92 C91 C129 C116 -126.6(14) . . . . ?
C92 C91 C129 C126 -7.8(14) . . . . ?
C92 C91 C129 C127 104.4(15) . . . . ?
C92 C93 C94 O00R 179.7(6) . . . . ?
C92 C93 C94 C89 -2.9(9) . . . . ?
C92 C93 C95 C96 86.2(7) . . . . ?
C93 C95 C96 C97 -94.4(7) . . . . ?
C93 C95 C96 C101 82.2(7) . . . . ?
C94 C89 C90 C91 -1.4(10) . . . . ?
C94 C93 C95 C96 -97.8(7) . . . . ?
C95 C93 C94 O00R 3.7(9) . . . . ?
C95 C93 C94 C89 -178.9(6) . . . . ?
C95 C96 C97 C98 174.3(6) . . . . ?
C95 C96 C101 O00V 8.5(8) . . . . ?
C95 C96 C101 C100 -171.1(5) . . . . ?
C96 C97 C98 C99 -1.7(10) . . . . ?
C96 C97 C98 C111 176.1(7) . . . . ?
C97 C96 C101 O00V -174.7(5) . . . . ?
C97 C96 C101 C100 5.7(8) . . . . ?
C97 C98 C99 C100 2.5(10) . . . . ?
C97 C98 C111 C117 152.4(9) . . . . ?
C97 C98 C111 C118 -55.8(16) . . . . ?
C97 C98 C111 C138 52.5(12) . . . . ?
C97 C98 C111 C110 -107.7(10) . . . . ?
C97 C98 C111 C120 6.3(17) . . . . ?
C98 C99 C100 C101 0.8(9) . . . . ?
C98 C99 C100 C102 -167.9(6) . . . . ?
C99 C98 C111 C117 -29.9(12) . . . . ?
C99 C98 C111 C118 121.8(15) . . . . ?
C99 C98 C111 C138 -129.9(10) . . . . ?
C99 C98 C111 C110 70.0(11) . . . . ?
C99 C98 C111 C120 -176.1(14) . . . . ?
C99 C100 C101 O00V 175.5(5) . . . . ?
C99 C100 C101 C96 -4.9(8) . . . . ?
C99 C100 C102 C103 -126.3(7) . . . . ?
C100 C102 C103 C03S 91.7(8) . . . . ?
C100 C102 C103 C104 -98.5(7) . . . . ?
C101 C96 C97 C98 -2.3(9) . . . . ?
C101 C100 C102 C103 65.3(8) . . . . ?
C102 C100 C101 O00V -15.7(8) . . . . ?
C102 C100 C101 C96 163.9(5) . . . . ?
C102 C103 C104 O00M 9.1(9) . . . . ?
C102 C103 C104 C105 -168.8(6) . . . . ?
C103 C03S C107 C04T -177.8(7) . . . . ?
C103 C03S C107 C106 -0.7(12) . . . . ?
C103 C104 C105 C106 -2.5(9) . . . . ?
C103 C104 C105 C108 169.4(6) . . . . ?
C104 C105 C106 C107 2.2(10) . . . . ?
C104 C105 C108 C027 144.5(6) . . . . ?
C105 C106 C107 C03S -0.6(11) . . . . ?
C105 C106 C107 C04T 176.6(7) . . . . ?
C106 C105 C108 C027 -43.9(8) . . . . ?
C107 C03S C103 C102 170.8(7) . . . . ?
C107 C03S C103 C104 0.4(10) . . . . ?
C108 C105 C106 C107 -169.8(6) . . . . ?
C111 C98 C99 C100 -175.3(7) . . . . ?
C112 C04C C059 C044 91.4(10) . . . . ?
C112 C114 C109 C132 122(2) . . . . ?
C112 C114 C109 C133 1(3) . . . . ?
C112 C114 C136 C131 -176.9(13) . . . . ?
C112 C114 C136 C113 -38(2) . . . . ?
C112 C114 C136 C124 59.2(19) . . . . ?
C119 C04Z C82 C83 170.6(9) . . . . ?
C119 C04Z C82 C87 -12.0(13) . . . . ?
C129 C91 C92 C93 -175.6(7) . . . . ?
N4 C123 C145 O05A -118(3) . . . . ?
N4 C123 C145 O17 82(3) . . . . ?
C137 C24 C25 C26 178.9(6) . . . . ?
C137 C24 C29 O00B 0.4(8) . . . . ?
C137 C24 C29 C28 -179.8(5) . . . . ?
C142 C04T C107 C03S -55.7(11) . . . . ?
C142 C04T C107 C106 127.2(9) . . . . ?
Ti8 Ti2 O00L C57 102.0(4) . . . . ?
Ti8 Ti2 O00N C01U 118.8(5) . . . . ?
Ti8 Ti2 O00U Ti5 146.9(6) . . . . ?
Ti8 Ti5 O00E Na01 24.39(19) . . . . ?
Ti8 Ti5 O00E C45 -166.1(4) . . . . ?
Ti8 O00H C023 C02L 66.7(7) . . . . ?
Ti8 O00H C023 C038 -114.5(6) . . . . ?
Ti8 O1 C31 C69 -116.5(8) . . . . ?
Ti8 O1 C31 C73 72.0(13) . . . . ?
Ti8 O019 C04H O014 1.1(10) . . . . ?
Ti8 O019 C04H C04K 174.4(5) . . . . ?
C17 C04Z C82 C83 -60.8(15) . . . . ?
C17 C04Z C82 C87 116.7(13) . . . . ?
C51 C49 C53 C55 -77.1(15) . . . . ?
C51 C49 C53 C56 106.8(15) . . . . ?
C130 C04Z C82 C83 58.5(12) . . . . ?
C130 C04Z C82 C87 -124.1(11) . . . . ?
Ti8A Ti5 O00E Na01 21.3(2) . . . . ?
Ti8A Ti5 O00E C45 -169.2(4) . . . . ?
Ti8A O00H C023 C02L 90.3(6) . . . . ?
Ti8A O00H C023 C038 -90.9(6) . . . . ?
Ti8A O019 C04H O014 0.3(11) . . . . ?
Ti8A O019 C04H C04K 173.6(6) . . . . ?
Ti8A C04H C04K N1 150.4(7) . . . . ?
C19A C04Z C82 C83 -100.1(16) . . . . ?
C19A C04Z C82 C87 77.4(16) . . . . ?
C47 C49 C53 C55 35.4(17) . . . . ?
C47 C49 C53 C56 -140.7(15) . . . . ?
C50 C49 C53 C55 -112.6(15) . . . . ?
C50 C49 C53 C56 71.3(17) . . . . ?
C80 C04Z C82 C83 -1.2(19) . . . . ?
C80 C04Z C82 C87 176.2(16) . . . . ?
C52 C49 C53 C55 -28(2) . . . . ?
C52 C49 C53 C56 155.8(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.129 -0.720 0.088 10761.5 3121.6 '312 H2O'
2 0.000 0.243 0.750 14.6 3.2 ?
3 0.000 0.757 0.250 14.6 3.2 ?
4 0.250 0.250 1.000 20.4 5.3 ?
5 0.250 0.750 0.500 20.4 5.3 ?
6 0.500 0.257 0.250 14.6 3.2 ?
7 0.500 0.743 0.750 14.6 3.2 ?
8 0.750 0.250 0.500 20.4 5.3 ?
9 0.750 0.750 1.000 20.4 5.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-H3PO4
_database_code_depnum_ccdc_archive 'CCDC 2240658'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_Ti16L4-1-H3PO4      
;
PROBLEM:High wR2 Value (i.e. > 0.25) ...................       0.39 Report 
RESPONSE:After the crystal was immersed in acid and alkali,
cracks appeared on the surface of the crystal, 
and the high-angle diffraction points disappeared, 
resulting in poor diffraction data collected.
;
_vrf_PLAT341_Ti16L4-1-H3PO4      
;
PROBLEM:Low Bond Precision on  C-C Bonds ...............    0.01949 Ang.
RESPONSE:The thermal vibration of free water molecules is large.
;
_vrf_PLAT417_Ti16L4-1-H3PO4      
;
PROBLEM: Short Inter D-H..H-D       H8B      ..H9D      .       1.87 Ang.  
                                                1-x,y,3/2-z  =      2_656 Check 
RESPONSE:The hydrogen receptor of free water molecule cannot be found.
;
_vrf_PLAT420_Ti16L4-1-H3PO4      
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9C      .     Please Check 
RESPONSE:The hydrogen receptor of free water molecule cannot be found.
;
_vrf_THETM01_Ti16L4-1-H3PO4      
;
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT029_Ti16L4-1-H3PO4      
;
PROBLEM:_diffrn_measured_fraction_theta_full value Low .      0.956 Why?  
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT936_Ti16L4-1-H3PO4      
;
PROBLEM:The Embedded .res File Includes a DAMP Command .     5000.0 Report.
RESPONSE:The thermal vibration of free water molecules is large.
;
# end Validation Reply Form
_audit_creation_date             2023-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C360 H416 O66.8 Ti16, 8(H2 O), 48[H2O], 3[H2O], 5[H2O]'
_chemical_formula_sum            'C360 H432 O74.81 Ti16'
_chemical_formula_weight         6722.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.634(3)
_cell_length_b                   32.619(3)
_cell_length_c                   37.291(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.837(2)
_cell_angle_gamma                90
_cell_volume                     42646(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      47.77
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.4646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1557 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.6199.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14170
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            86608
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        47.479
_diffrn_reflns_theta_max         47.479
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_temperature      180.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.19977099999999998
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15975
_reflns_number_total             28360
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2094
_refine_ls_number_reflns         28360
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.1242
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3362
_refine_ls_wR_factor_ref         0.3708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C5-C66
 2.3 with sigma of 0.01
 C66-C74
 1.45 with sigma of 0.01
 H8B-H11G
 2 with sigma of 0.01
 H18A-H13
 2 with sigma of 0.01
 C24-C23
 1.55 with sigma of 0.01
 H12C-H114
 2 with sigma of 0.01
 H24C-H27
 2 with sigma of 0.01
 H111-H13L
 2 with sigma of 0.01
 C130-C128
 1.45 with sigma of 0.01
 C127-C128
 1.45 with sigma of 0.01
 H80-H85C
 2 with sigma of 0.01
 H13L-H111
 2 with sigma of 0.01
 C128-C129
 1.45 with sigma of 0.02
 H12L-H12M
 2 with sigma of 0.01
 C128-C57
 1.55 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C5 \\sim C66 \\sim C74 \\sim C134: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C25 \\sim C24 \\sim C136 \\sim C23: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C18 \\sim C19 \\sim C16 \\sim C17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C94 \\sim C117 \\sim C93 \\sim C85: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C45 \\sim C46 \\sim C44 \\sim C140: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C20 \\sim C138 \\sim C21 \\sim C22: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C130) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C111)
\\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C132)
\\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C137) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Riding coordinates:
 C120(H12D,H12E,H12F), C130(H13L,H13M,H13N), C132(H13R,H13S,H13T), C122(H12P,
 H12Q,H12R), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C129(H12V,H12W,H12X)
4.b Free rotating group:
 O8(H8A,H8B), O9(H9C,H9D), O11(H11F,H11G), O10(H10F,H10G)
4.c Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C67(H67A,H67B), C84(H84A,H84B), C131(H13A,H13B), C32(H32A,
 H32B), C101(H10A,H10B), C02M(H02A,H02B), C02N(H02C,H02D), C9(H9A,H9B),
 C02Z(H02E,H02F), C031(H03A,H03B), C038(H03C,H03D), C03C(H03E,H03F), C041(H04A,
 H04B), C112(H11A,H11B), C04V(H04I,H04J)
4.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C01H(H01H), C13(H13), C62(H62), C88(H88), C96(H96), C58(H58),
 C39(H39), C86(H86), C98(H98), C80(H80), C35(H35), C73(H73), C41(H41),
 C034(H034), C71(H71), C78(H78), C107(H107), C105(H105), C31(H31), C03I(H03I),
 C03K(H03K), C8(H8), C27(H27), C044(H044), C114(H114), C116(H116), C126(H126),
 C139(H139), C56(H56), C52(H52), C111(H111)
4.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C77(H77A,H77B,H77C), C047(H04C,H04D,H04E), C59(H59A,H59B,
 H59C), C19(H19A,H19B,H19C), C135(H13C,H13D,H13E), C04J(H04F,H04G,H04H),
 C65(H65A,H65B,H65C), C64(H64A,H64B,H64C), C18(H18A,H18B,H18C), C92(H92A,H92B,
 H92C), C109(H10C,H10D,H10E), C85(H85A,H85B,H85C), C17(H17A,H17B,H17C),
 C94(H94A,H94B,H94C), C76(H76A,H76B,H76C), C4(H4A,H4B,H4C), C134(H13F,H13G,
 H13H), C058(H05A,H05B,H05C), C44(H44A,H44B,H44C), C110(H11C,H11D,H11E),
 C21(H21A,H21B,H21C), C121(H12A,H12B,H12C), C20(H20A,H20B,H20C), C93(H93A,H93B,
 H93C), C49(H49A,H49B,H49C), C1(H1A,H1B,H1C), C137(H13I,H13J,H13K), C24(H24A,
 H24B,H24C), C124(H12G,H12H,H12I), C2(H2A,H2B,H2C), C123(H12J,H12K,H12L),
 C125(H12M,H12N,H12O), C136(H13O,H13P,H13Q), C45(H45A,H45B,H45C), C25(H25A,H25B,
 H25C), C5(H5A,H5B,H5C), C138(H13U,H13V,H13W), C127(H12S,H12T,H12U), C66(H66A,
 H66B,H66C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti5 Ti 0.64415(2) 0.65860(2) 0.68806(2) 0.0770(2) Uani 1 1 d . . . . .
Ti8 Ti 0.52952(2) 0.53638(2) 0.69346(2) 0.0779(2) Uani 1 1 d . . . . .
Ti1 Ti 0.56563(2) 0.94528(2) 0.73677(2) 0.0793(2) Uani 1 1 d . . . . .
Ti4 Ti 0.60158(2) 0.81895(2) 0.63916(2) 0.0810(2) Uani 1 1 d . . . . .
Ti7 Ti 0.61335(2) 0.57461(2) 0.73078(2) 0.0844(2) Uani 1 1 d . . . . .
Ti6 Ti 0.56989(2) 0.60433(2) 0.64456(2) 0.0885(3) Uani 1 1 d . . . . .
Ti2 Ti 0.54840(2) 0.90274(2) 0.65410(2) 0.0866(2) Uani 1 1 d . . . . .
Ti3 Ti 0.62690(2) 0.87482(2) 0.71643(2) 0.0905(3) Uani 1 1 d . . . . .
O09 O 0.51305(6) 0.49662(6) 0.72810(6) 0.0755(8) Uani 1 1 d . . . . .
O0A O 0.63850(6) 0.77236(7) 0.63709(5) 0.0729(8) Uani 1 1 d . . . . .
O1 O 0.48577(6) 0.57650(7) 0.77076(6) 0.0768(8) Uani 1 1 d . . . . .
O0C O 0.65535(6) 0.70665(7) 0.65624(6) 0.0739(8) Uani 1 1 d . . . . .
O0D O 0.59139(6) 0.77088(7) 0.67168(6) 0.0771(8) Uani 1 1 d . . . . .
O0E O 0.68100(6) 0.62844(8) 0.68286(6) 0.0794(8) Uani 1 1 d . . . . .
O0F O 0.58393(6) 0.52839(7) 0.73884(6) 0.0758(8) Uani 1 1 d . . . . .
O0G O 0.60648(6) 0.70537(7) 0.68894(6) 0.0762(8) Uani 1 1 d . . . . .
O0H O 0.52536(6) 0.98545(7) 0.74237(6) 0.0757(8) Uani 1 1 d . . . . .
O00I O 0.59323(6) 0.98835(8) 0.73353(6) 0.0839(9) Uani 1 1 d . . . . .
O00J O 0.53679(6) 0.49245(7) 0.66878(6) 0.0789(8) Uani 1 1 d . . . . .
O00K O 0.47467(6) 0.90524(7) 0.75703(6) 0.0796(8) Uani 1 1 d . . . . .
O00L O 0.64939(6) 0.83716(8) 0.68986(6) 0.0790(8) Uani 1 1 d . . . . .
O00M O 0.48064(6) 0.54416(7) 0.65607(6) 0.0823(8) Uani 1 1 d . . . . .
O00N O 0.53144(6) 0.95023(8) 0.67634(6) 0.0839(9) Uani 1 1 d . . . . .
O00O O 0.60460(6) 0.64099(7) 0.63192(6) 0.0836(9) Uani 1 1 d . . . . .
O00P O 0.61507(6) 0.62134(8) 0.69927(6) 0.0895(9) Uani 1 1 d . . . . .
O00Q O 0.55962(7) 0.79919(8) 0.59698(6) 0.0917(9) Uani 1 1 d . . . . .
O00R O 0.67750(6) 0.67800(8) 0.73668(6) 0.0804(8) Uani 1 1 d . . . . .
O00S O 0.59247(6) 0.93981(8) 0.79026(6) 0.0867(9) Uani 1 1 d . . . . .
O00T O 0.55675(7) 0.57734(8) 0.68407(6) 0.0942(9) Uani 1 1 d . . . . .
O00U O 0.61624(7) 0.84986(8) 0.60909(6) 0.0954(10) Uani 1 1 d . . . . .
O00V O 0.58184(6) 0.90299(8) 0.71571(6) 0.0907(9) Uani 1 1 d . . . . .
O00W O 0.58140(7) 0.85565(9) 0.66170(7) 0.0993(10) Uani 1 1 d . . . . .
C00X C 0.500000 0.51342(13) 0.750000 0.0685(16) Uani 1 2 d S T P . .
O00Y O 0.63459(8) 0.84179(9) 0.75797(6) 0.1047(10) Uani 1 1 d . . . . .
O00Z O 0.52805(6) 0.63907(8) 0.62491(7) 0.1000(10) Uani 1 1 d . . . . .
C133 C 0.500000 0.55980(15) 0.750000 0.0661(15) Uani 1 2 d S T P . .
O011 O 0.61709(8) 0.60387(9) 0.77452(6) 0.1067(11) Uani 1 1 d . . . . .
C012 C 0.500000 0.96956(16) 0.750000 0.0757(17) Uani 1 2 d S T P . .
C013 C 0.500000 0.92177(15) 0.750000 0.0721(17) Uani 1 2 d S T P . .
C014 C 0.63749(8) 0.73844(11) 0.65320(9) 0.0713(12) Uani 1 1 d . . . . .
O015 O 0.50452(7) 0.87312(10) 0.64244(8) 0.1130(12) Uani 1 1 d . . . . .
C016 C 0.60943(9) 0.73858(10) 0.67298(8) 0.0692(11) Uani 1 1 d . . . . .
C017 C 0.68248(9) 0.77818(10) 0.75105(9) 0.0723(12) Uani 1 1 d . . . . .
H01A H 0.690119 0.748968 0.754210 0.087 Uiso 1 1 calc R U . . .
H01B H 0.655109 0.779491 0.732707 0.087 Uiso 1 1 calc R U . . .
C67 C 0.67883(10) 0.66082(13) 0.81114(9) 0.0905(14) Uani 1 1 d . . . . .
H67A H 0.656388 0.666094 0.785932 0.109 Uiso 1 1 calc R U . . .
H67B H 0.684523 0.686672 0.826450 0.109 Uiso 1 1 calc R U . . .
C90 C 0.59882(8) 0.49766(11) 0.76704(9) 0.0749(12) Uani 1 1 d . . . . .
C12 C 0.71937(10) 0.79449(12) 0.86223(10) 0.0875(14) Uani 1 1 d . . . . .
C82 C 0.53310(9) 0.45083(11) 0.67075(10) 0.0799(13) Uani 1 1 d . . . . .
C36 C 0.65409(10) 0.91763(11) 0.83508(9) 0.0810(13) Uani 1 1 d . . . . .
C83 C 0.56570(10) 0.42806(12) 0.69204(11) 0.0891(14) Uani 1 1 d . . . . .
C11 C 0.69514(9) 0.82604(11) 0.86384(10) 0.0791(13) Uani 1 1 d . . . . .
H11 H 0.697728 0.836301 0.888680 0.095 Uiso 1 1 calc R U . . .
C01F C 0.71183(9) 0.65168(12) 0.80156(9) 0.0831(13) Uani 1 1 d . . . . .
C14 C 0.68732(9) 0.79455(10) 0.79022(9) 0.0733(12) Uani 1 1 d . . . . .
C01H C 0.74285(9) 0.79283(11) 0.74521(10) 0.0802(13) Uani 1 1 d . . . . .
H01H H 0.754465 0.773558 0.765940 0.096 Uiso 1 1 calc R U . . .
C89 C 0.60335(9) 0.50665(12) 0.80713(9) 0.0776(12) Uani 1 1 d . . . . .
C91 C 0.60910(8) 0.45999(12) 0.75767(9) 0.0786(13) Uani 1 1 d . . . . .
C84 C 0.60367(9) 0.44970(12) 0.71588(10) 0.0832(13) Uani 1 1 d . . . . .
H84A H 0.624852 0.431817 0.717107 0.100 Uiso 1 1 calc R U . . .
H84B H 0.604777 0.475293 0.702127 0.100 Uiso 1 1 calc R U . . .
C13 C 0.71452(8) 0.77954(12) 0.82651(9) 0.0793(13) Uani 1 1 d . . . . .
H13 H 0.730448 0.757602 0.825942 0.095 Uiso 1 1 calc DR U . . .
C99 C 0.44843(9) 0.56375(11) 0.58919(10) 0.0856(14) Uani 1 1 d . . . . .
C01N C 0.57728(10) 0.67662(11) 0.57002(9) 0.0807(13) Uani 1 1 d . . . . .
C43 C 0.70491(10) 0.63330(11) 0.66543(9) 0.0794(13) Uani 1 1 d . . . . .
C81 C 0.49738(9) 0.43288(12) 0.65335(10) 0.0840(13) Uani 1 1 d . . . . .
C61 C 0.62591(9) 0.57602(12) 0.83730(9) 0.0837(13) Uani 1 1 d . . . . .
C01R C 0.70450(9) 0.80000(10) 0.73315(9) 0.0752(12) Uani 1 1 d . . . . .
C62 C 0.64318(9) 0.57856(14) 0.87906(10) 0.0947(15) Uani 1 1 d . . . . .
H62 H 0.633998 0.561754 0.893993 0.114 Uiso 1 1 calc R U . . .
C88 C 0.61979(9) 0.47624(12) 0.83489(10) 0.0825(13) Uani 1 1 d . . . . .
H88 H 0.625039 0.482008 0.861649 0.099 Uiso 1 1 calc R U . . .
C63 C 0.67308(9) 0.60501(13) 0.89842(9) 0.0894(14) Uani 1 1 d . . . . .
C10 C 0.66731(9) 0.84229(11) 0.82894(9) 0.0747(12) Uani 1 1 d . . . . .
C60 C 0.63789(10) 0.60244(12) 0.81579(9) 0.0853(13) Uani 1 1 d . . . . .
C131 C 0.46067(9) 0.45857(11) 0.63884(10) 0.0882(14) Uani 1 1 d . . . . .
H13A H 0.438880 0.439312 0.628273 0.106 Uiso 1 1 calc R U . . .
H13B H 0.459767 0.471936 0.662267 0.106 Uiso 1 1 calc R U . . .
C29 C 0.59065(9) 1.03003(13) 0.73513(10) 0.0858(14) Uani 1 1 d . . . . .
C69 C 0.71132(9) 0.66266(12) 0.76377(8) 0.0812(13) Uani 1 1 d . . . . .
C96 C 0.43309(9) 0.48198(12) 0.56791(10) 0.0893(14) Uani 1 1 d . . . . .
H96 H 0.428107 0.453960 0.560623 0.107 Uiso 1 1 calc R U . . .
C16 C 0.74983(12) 0.77703(16) 0.90158(11) 0.1176(16) Uani 1 1 d . U . . .
C97 C 0.41993(10) 0.51073(12) 0.53928(10) 0.0927(14) Uani 1 1 d . . . . .
C58 C 0.68398(10) 0.63082(13) 0.87629(10) 0.0895(14) Uani 1 1 d . . . . .
H58 H 0.703279 0.650563 0.889342 0.107 Uiso 1 1 calc R U . . .
C100 C 0.46111(9) 0.53245(11) 0.61773(10) 0.0790(13) Uani 1 1 d . . . . .
C42 C 0.69582(10) 0.61746(12) 0.62729(10) 0.0830(13) Uani 1 1 d . . . . .
C38 C 0.73828(10) 0.65610(13) 0.68479(10) 0.0890(14) Uani 1 1 d . . . . .
C15 C 0.66355(10) 0.82697(12) 0.79282(9) 0.0845(13) Uani 1 1 d . . . . .
C70 C 0.74400(9) 0.66124(12) 0.75770(9) 0.0816(13) Uani 1 1 d . . . . .
C33 C 0.63846(10) 0.99027(12) 0.82347(10) 0.0916(14) Uani 1 1 d . . . . .
C39 C 0.76246(12) 0.66056(14) 0.66672(10) 0.1026(17) Uani 1 1 d . . . . .
H39 H 0.784826 0.676630 0.679480 0.123 Uiso 1 1 calc R U . . .
C68 C 0.66724(10) 0.62913(13) 0.83393(10) 0.0919(15) Uani 1 1 d . . . . .
C32 C 0.60908(11) 1.02592(12) 0.80968(10) 0.0945(15) Uani 1 1 d . . . . .
H32A H 0.584423 1.014563 0.807227 0.113 Uiso 1 1 calc R U . . .
H32B H 0.617236 1.046160 0.831469 0.113 Uiso 1 1 calc R U . . .
C37 C 0.62860(11) 0.95004(12) 0.81588(10) 0.0933(15) Uani 1 1 d . . . . .
C101 C 0.45267(10) 0.60779(11) 0.60153(10) 0.0867(14) Uani 1 1 d . . . . .
H10A H 0.428168 0.617175 0.601196 0.104 Uiso 1 1 calc R U . . .
H10B H 0.472107 0.609522 0.629190 0.104 Uiso 1 1 calc R U . . .
C86 C 0.62362(10) 0.43112(13) 0.78712(10) 0.0892(14) Uani 1 1 d . . . . .
H86 H 0.630313 0.405091 0.780494 0.107 Uiso 1 1 calc R U . . .
C95 C 0.45373(9) 0.49167(11) 0.60779(10) 0.0875(14) Uani 1 1 d . . . . .
C30 C 0.57449(10) 1.05187(13) 0.70020(12) 0.0948(15) Uani 1 1 d . . . . .
C98 C 0.42825(9) 0.55117(12) 0.55009(10) 0.0866(14) Uani 1 1 d . . . . .
H98 H 0.419852 0.571465 0.529963 0.104 Uiso 1 1 calc R U . . .
C02J C 0.44102(10) 0.89961(14) 0.61611(11) 0.1009(16) Uani 1 1 d . . . . .
C80 C 0.49522(10) 0.39036(10) 0.65626(10) 0.0986(16) Uani 1 1 d . . . . .
H80 H 0.470912 0.377594 0.644290 0.118 Uiso 1 1 calc DR U . . .
C7 C 0.39614(12) 0.49928(14) 0.49473(10) 0.1095(17) Uani 1 1 d . . . . .
C02M C 0.54994(9) 0.69952(12) 0.58315(9) 0.0861(14) Uani 1 1 d . . . . .
H02A H 0.561150 0.700297 0.612382 0.103 Uiso 1 1 calc R U . . .
H02B H 0.547383 0.728159 0.573581 0.103 Uiso 1 1 calc R U . . .
C02N C 0.55756(10) 1.02844(14) 0.66054(10) 0.0929(15) Uani 1 1 d . . . . .
H02C H 0.560033 1.045702 0.639900 0.111 Uiso 1 1 calc R U . . .
H02D H 0.572678 1.003206 0.663139 0.111 Uiso 1 1 calc R U . . .
C79 C 0.52723(10) 0.36579(12) 0.67598(11) 0.0892(14) Uani 1 1 d . . . . .
C118 C 0.50410(10) 0.98061(13) 0.65490(9) 0.0907(14) Uani 1 1 d . . . . .
C35 C 0.69067(11) 0.92845(13) 0.86041(11) 0.1091(17) Uani 1 1 d . . . . .
H35 H 0.708413 0.907234 0.873260 0.131 Uiso 1 1 calc R U . . .
C103 C 0.51131(9) 0.68075(12) 0.56847(10) 0.0866(14) Uani 1 1 d . . . . .
C73 C 0.74536(11) 0.63404(15) 0.82815(11) 0.1086(17) Uani 1 1 d . . . . .
H73 H 0.745810 0.624693 0.852471 0.130 Uiso 1 1 calc R U . . .
C87 C 0.62908(10) 0.43758(13) 0.82575(11) 0.0956(15) Uani 1 1 d . . . . .
C102 C 0.46367(10) 0.63668(13) 0.57724(11) 0.0990(15) Uani 1 1 d . . . . .
C113 C 0.46514(10) 0.96875(15) 0.64279(10) 0.1016(16) Uani 1 1 d . . . . .
C9 C 0.63950(10) 0.87469(11) 0.83056(10) 0.0860(14) Uani 1 1 d . . . . .
H9A H 0.615687 0.872917 0.806018 0.103 Uiso 1 1 calc R U . . .
H9B H 0.633036 0.868302 0.852976 0.103 Uiso 1 1 calc R U . . .
C02X C 0.62757(10) 0.62800(11) 0.58110(9) 0.0833(13) Uani 1 1 d . . . . .
C41 C 0.72020(11) 0.62310(14) 0.61048(12) 0.1057(17) Uani 1 1 d . . . . .
H41 H 0.713025 0.613611 0.584235 0.127 Uiso 1 1 calc R U . . .
C02Z C 0.48367(10) 0.81362(14) 0.57922(11) 0.1033(16) Uani 1 1 d . . . . .
H02E H 0.470910 0.786598 0.572107 0.124 Uiso 1 1 calc R U . . .
H02F H 0.504896 0.810793 0.605786 0.124 Uiso 1 1 calc R U . . .
C030 C 0.69224(11) 0.60677(17) 0.94408(10) 0.1245(18) Uani 1 1 d . . . . .
C031 C 0.59244(8) 0.54624(12) 0.81727(9) 0.0774(12) Uani 1 1 d . . . . .
H03A H 0.579769 0.541687 0.835142 0.093 Uiso 1 1 calc R U . . .
H03B H 0.573612 0.559188 0.792859 0.093 Uiso 1 1 calc R U . . .
C032 C 0.51640(10) 1.01684(13) 0.64731(10) 0.0920(15) Uani 1 1 d . . . . .
C033 C 0.68770(9) 0.82877(12) 0.70181(9) 0.0847(13) Uani 1 1 d . . . . .
C034 C 0.57490(11) 0.68509(13) 0.53286(9) 0.0953(15) Uani 1 1 d . . . . .
H034 H 0.556672 0.704425 0.516604 0.114 Uiso 1 1 calc R U . . .
C71 C 0.77576(11) 0.64428(17) 0.78587(10) 0.1146(19) Uani 1 1 d . . . . .
H71 H 0.797888 0.642574 0.780878 0.138 Uiso 1 1 calc R U . . .
C28 C 0.60096(10) 1.04995(13) 0.77147(11) 0.0938(15) Uani 1 1 d . . . . .
C78 C 0.56204(11) 0.38594(13) 0.69436(11) 0.0980(16) Uani 1 1 d . . . . .
H78 H 0.584199 0.370227 0.709105 0.118 Uiso 1 1 calc R U . . .
C038 C 0.65732(11) 0.59806(13) 0.60600(11) 0.0945(15) Uani 1 1 d . . . . .
H03C H 0.649347 0.585775 0.625626 0.113 Uiso 1 1 calc R U . . .
H03D H 0.659201 0.575698 0.588957 0.113 Uiso 1 1 calc R U . . .
C72 C 0.77806(11) 0.62880(18) 0.82261(11) 0.121(2) Uani 1 1 d . . . . .
C03A C 0.60355(10) 0.64720(12) 0.59349(9) 0.0835(13) Uani 1 1 d . . . . .
C03B C 0.46695(10) 0.87177(14) 0.61238(12) 0.1005(16) Uani 1 1 d . . . . .
C03C C 0.74412(10) 0.68121(14) 0.72120(9) 0.0984(15) Uani 1 1 d . . . . .
H03E H 0.768857 0.695560 0.729411 0.118 Uiso 1 1 calc R U . . .
H03F H 0.724108 0.702618 0.712759 0.118 Uiso 1 1 calc R U . . .
C107 C 0.43636(11) 0.65365(13) 0.54099(11) 0.1020(16) Uani 1 1 d . . . . .
H107 H 0.410621 0.644908 0.532050 0.122 Uiso 1 1 calc R U . . .
C34 C 0.70286(11) 0.96845(14) 0.86806(13) 0.1213(19) Uani 1 1 d . . . . .
C105 C 0.48192(11) 0.69637(14) 0.53308(11) 0.1075(17) Uani 1 1 d . . . . .
H105 H 0.487603 0.717500 0.518850 0.129 Uiso 1 1 calc R U . . .
C31 C 0.57312(13) 1.09300(14) 0.70106(14) 0.124(2) Uani 1 1 d . . . . .
H31 H 0.564276 1.107644 0.676818 0.149 Uiso 1 1 calc R U . . .
C03I C 0.40280(11) 0.89729(17) 0.58852(12) 0.1192(19) Uani 1 1 d . . . . .
H03I H 0.384327 0.914458 0.591524 0.143 Uiso 1 1 calc R U . . .
C03J C 0.80854(10) 0.80268(16) 0.74359(13) 0.1144(18) Uani 1 1 d . . . . .
C03K C 0.62468(12) 0.63720(14) 0.54433(11) 0.1057(17) Uani 1 1 d . . . . .
H03K H 0.641237 0.623450 0.535338 0.127 Uiso 1 1 calc R U . . .
C03L C 0.76533(12) 0.81055(14) 0.73039(11) 0.1072(17) Uani 1 1 d . . . . .
C03N C 0.53823(10) 0.81332(14) 0.55878(10) 0.1004(15) Uani 1 1 d . . . . .
C03O C 0.39186(10) 0.87090(16) 0.55765(11) 0.1122(18) Uani 1 1 d . . . . .
C8 C 0.67723(12) 0.99911(13) 0.84960(12) 0.1225(18) Uani 1 1 d . . . . .
H8 H 0.685387 1.026855 0.854277 0.147 Uiso 1 1 calc R U . . .
C26 C 0.58403(13) 1.11463(13) 0.73563(14) 0.1148(19) Uani 1 1 d . . . . .
C106 C 0.44433(10) 0.68069(13) 0.51893(10) 0.0972(15) Uani 1 1 d . . . . .
C104 C 0.50077(10) 0.65243(12) 0.58927(10) 0.0897(14) Uani 1 1 d . . . . .
C115 C 0.44785(11) 1.03685(15) 0.61304(13) 0.1173(18) Uani 1 1 d . . . . .
C03U C 0.34900(12) 0.8676(2) 0.52772(13) 0.148(2) Uani 1 1 d . . . . .
C40 C 0.75564(11) 0.64232(15) 0.62988(11) 0.1060(17) Uani 1 1 d . . . . .
C03W C 0.70783(10) 0.84888(14) 0.68419(10) 0.1001(15) Uani 1 1 d . . . . .
C27 C 0.59831(12) 1.09160(9) 0.77232(13) 0.1192(19) Uani 1 1 d . . . . .
H27 H 0.605785 1.105495 0.796829 0.143 Uiso 1 1 calc DR U . . .
C03Z C 0.59876(14) 0.66575(13) 0.51884(10) 0.1094(18) Uani 1 1 d . . . . .
C117 C 0.52415(15) 0.31979(15) 0.68013(15) 0.134(2) Uani 1 1 d . U . . .
C041 C 0.69159(12) 0.87895(14) 0.65055(11) 0.1083(17) Uani 1 1 d . . . . .
H04A H 0.710957 0.900337 0.654136 0.130 Uiso 1 1 calc R U . . .
H04B H 0.669230 0.892584 0.651803 0.130 Uiso 1 1 calc R U . . .
C75 C 0.64681(12) 0.40528(14) 0.85778(12) 0.1098(17) Uani 1 1 d . . . . .
C6 C 0.38549(14) 0.53408(16) 0.46730(11) 0.135(2) Uani 1 1 d . . . . .
H6A H 0.364300 0.549023 0.469160 0.203 Uiso 1 1 calc R U . . .
H6B H 0.377648 0.524010 0.440248 0.203 Uiso 1 1 calc R U . . .
H6C H 0.407413 0.552467 0.474152 0.203 Uiso 1 1 calc R U . . .
C044 C 0.74758(11) 0.83925(14) 0.69942(12) 0.1058(16) Uani 1 1 d . . . . .
H044 H 0.762697 0.852588 0.688358 0.127 Uiso 1 1 calc R U . . .
C54 C 0.63976(14) 0.84520(14) 0.59177(11) 0.1227(18) Uani 1 1 d . . . . .
C77 C 0.65280(12) 0.41764(15) 0.89834(11) 0.1177(18) Uani 1 1 d . . . . .
H77A H 0.628296 0.425330 0.898378 0.177 Uiso 1 1 calc R U . . .
H77B H 0.670252 0.441086 0.906855 0.177 Uiso 1 1 calc R U . . .
H77C H 0.663805 0.394655 0.916519 0.177 Uiso 1 1 calc R U . . .
C047 C 0.82885(13) 0.8428(2) 0.7553(2) 0.196(4) Uani 1 1 d . . . . .
H04C H 0.817579 0.858982 0.769842 0.294 Uiso 1 1 calc R U . . .
H04D H 0.826417 0.857768 0.731598 0.294 Uiso 1 1 calc R U . . .
H04E H 0.855889 0.837909 0.772210 0.294 Uiso 1 1 calc R U . . .
C59 C 0.41886(11) 0.46778(15) 0.48337(12) 0.1148(18) Uani 1 1 d . . . . .
H59A H 0.443550 0.479528 0.487298 0.172 Uiso 1 1 calc R U . . .
H59B H 0.404676 0.460208 0.455540 0.172 Uiso 1 1 calc R U . . .
H59C H 0.422992 0.443344 0.499946 0.172 Uiso 1 1 calc R U . . .
C19 C 0.77077(14) 0.80968(18) 0.92824(14) 0.159(2) Uani 1 1 d . U . . .
H19A H 0.787819 0.797947 0.953785 0.239 Uiso 1 1 calc R U . . .
H19B H 0.752791 0.828500 0.931991 0.239 Uiso 1 1 calc R U . . .
H19C H 0.785855 0.824664 0.916984 0.239 Uiso 1 1 calc R U . . .
C04B C 0.50041(10) 0.82286(14) 0.55081(11) 0.1048(16) Uani 1 1 d . . . . .
C04C C 0.45609(11) 0.84307(14) 0.58220(11) 0.1022(16) Uani 1 1 d . . . . .
C04D C 0.55340(11) 0.81520(16) 0.53220(10) 0.1229(17) Uani 1 1 d . . . . .
C112 C 0.45212(10) 0.92852(14) 0.64991(11) 0.0989(16) Uani 1 1 d . . . . .
H11A H 0.429970 0.932609 0.656342 0.119 Uiso 1 1 calc R U . . .
H11B H 0.472766 0.915888 0.673240 0.119 Uiso 1 1 calc R U . . .
C53 C 0.62827(11) 0.82130(14) 0.55484(10) 0.1028(16) Uani 1 1 d . . . . .
C135 C 0.35884(10) 0.47743(15) 0.49318(11) 0.1166(17) Uani 1 1 d . . . . .
H13C H 0.366091 0.454762 0.512182 0.175 Uiso 1 1 calc R U . . .
H13D H 0.343961 0.466751 0.466512 0.175 Uiso 1 1 calc R U . . .
H13E H 0.343444 0.497268 0.499887 0.175 Uiso 1 1 calc R U . . .
C114 C 0.43794(10) 0.99980(11) 0.62159(11) 0.1135(17) Uani 1 1 d . . . . .
H114 H 0.411603 0.993916 0.613155 0.136 Uiso 1 1 calc DR U . . .
C116 C 0.48774(12) 1.04722(14) 0.62599(10) 0.1024(16) Uani 1 1 d . . . . .
H116 H 0.495001 1.073514 0.620592 0.123 Uiso 1 1 calc R U . . .
C04J C 0.82322(11) 0.77338(18) 0.77870(14) 0.129(2) Uani 1 1 d . . . . .
H04F H 0.820081 0.785939 0.801029 0.194 Uiso 1 1 calc R U . . .
H04G H 0.850289 0.767657 0.786257 0.194 Uiso 1 1 calc R U . . .
H04H H 0.808724 0.747718 0.771390 0.194 Uiso 1 1 calc R U . . .
C126 C 0.41790(11) 0.84229(16) 0.55538(13) 0.1198(19) Uani 1 1 d . . . . .
H126 H 0.409359 0.822022 0.535227 0.144 Uiso 1 1 calc R U . . .
C65 C 0.72095(14) 0.6402(2) 0.95960(12) 0.155(3) Uani 1 1 d . . . . .
H65A H 0.709166 0.666333 0.947857 0.232 Uiso 1 1 calc R U . . .
H65B H 0.742368 0.634475 0.952782 0.232 Uiso 1 1 calc R U . . .
H65C H 0.730243 0.641679 0.988397 0.232 Uiso 1 1 calc R U . . .
C55 C 0.67925(12) 0.85978(12) 0.60923(11) 0.1040(16) Uani 1 1 d . . . . .
C22 C 0.59877(16) 0.67570(18) 0.47838(12) 0.1397(18) Uani 1 1 d . U . . .
C140 C 0.78363(17) 0.6474(2) 0.61020(15) 0.150(2) Uani 1 1 d . U . . .
C139 C 0.53204(15) 0.82706(17) 0.49410(15) 0.1380(19) Uani 1 1 d . U . . .
H139 H 0.542877 0.829223 0.475544 0.166 Uiso 1 1 calc R U . . .
C64 C 0.66456(14) 0.6087(2) 0.96106(13) 0.158(2) Uani 1 1 d . U . . .
H64A H 0.641043 0.594817 0.943482 0.236 Uiso 1 1 calc R U . . .
H64B H 0.658972 0.637442 0.964223 0.236 Uiso 1 1 calc R U . . .
H64C H 0.675036 0.595172 0.986913 0.236 Uiso 1 1 calc R U . . .
C18 C 0.77501(12) 0.74833(18) 0.89506(12) 0.170(2) Uani 1 1 d . U . . .
H18A H 0.780739 0.758030 0.873270 0.255 Uiso 1 1 calc DR U . . .
H18B H 0.762659 0.721423 0.888368 0.255 Uiso 1 1 calc R U . . .
H18C H 0.798752 0.746043 0.919121 0.255 Uiso 1 1 calc R U . . .
C92 C 0.62085(19) 0.36972(16) 0.84628(17) 0.168(3) Uani 1 1 d . . . . .
H92A H 0.634413 0.345491 0.861059 0.252 Uiso 1 1 calc R U . . .
H92B H 0.611988 0.364657 0.817892 0.252 Uiso 1 1 calc R U . . .
H92C H 0.598909 0.375381 0.852232 0.252 Uiso 1 1 calc R U . . .
C04V C 0.59153(13) 0.79814(17) 0.54031(12) 0.130(2) Uani 1 1 d . . . . .
H04I H 0.588871 0.784845 0.515415 0.156 Uiso 1 1 calc R U . . .
H04J H 0.595697 0.775710 0.559573 0.156 Uiso 1 1 calc R U . . .
C108 C 0.41460(12) 0.69680(19) 0.47900(14) 0.154(2) Uani 1 1 d . . . . .
C74 C 0.81387(14) 0.61326(14) 0.85263(13) 0.1608(19) Uani 1 1 d D U . . .
C109 C 0.40185(18) 0.73526(17) 0.48309(19) 0.195(3) Uani 1 1 d . U . . .
H10C H 0.383230 0.744932 0.457310 0.292 Uiso 1 1 calc R U . . .
H10D H 0.423472 0.754274 0.493355 0.292 Uiso 1 1 calc R U . . .
H10E H 0.389790 0.733889 0.501522 0.292 Uiso 1 1 calc R U . . .
C85 C 0.48333(14) 0.30574(11) 0.66492(13) 0.158(2) Uani 1 1 d . U . . .
H85A H 0.482308 0.279176 0.676711 0.237 Uiso 1 1 calc R U . . .
H85B H 0.472631 0.303004 0.636106 0.237 Uiso 1 1 calc R U . . .
H85C H 0.468482 0.325908 0.672051 0.237 Uiso 1 1 calc DR U . . .
C17 C 0.72990(16) 0.75420(19) 0.92295(16) 0.160(2) Uani 1 1 d . U . . .
H17A H 0.738315 0.765159 0.949761 0.241 Uiso 1 1 calc R U . . .
H17B H 0.736262 0.724986 0.924309 0.241 Uiso 1 1 calc R U . . .
H17C H 0.702253 0.757692 0.908583 0.241 Uiso 1 1 calc R U . . .
C3 C 0.74394(13) 0.97928(16) 0.89805(16) 0.1317(17) Uani 1 1 d . U . . .
C94 C 0.54457(16) 0.30676(17) 0.72302(16) 0.165(3) Uani 1 1 d . U . . .
H94A H 0.533524 0.321194 0.738791 0.248 Uiso 1 1 calc R U . . .
H94B H 0.571724 0.313545 0.732897 0.248 Uiso 1 1 calc R U . . .
H94C H 0.541660 0.277125 0.725090 0.248 Uiso 1 1 calc R U . . .
C51 C 0.69109(14) 0.83280(17) 0.55517(14) 0.141(2) Uani 1 1 d . . . . .
C76 C 0.68617(13) 0.39364(19) 0.85833(16) 0.175(2) Uani 1 1 d . . . . .
H76A H 0.704998 0.414716 0.872633 0.262 Uiso 1 1 calc R U . . .
H76B H 0.683757 0.391752 0.831150 0.262 Uiso 1 1 calc R U . . .
H76C H 0.694482 0.367141 0.871546 0.262 Uiso 1 1 calc R U . . .
C23 C 0.57871(18) 1.16024(16) 0.73618(10) 0.170(2) Uani 1 1 d D U . . .
C4 C 0.76758(14) 0.94218(18) 0.91761(18) 0.172(2) Uani 1 1 d . U . . .
H4A H 0.753245 0.924518 0.927810 0.257 Uiso 1 1 calc R U . . .
H4B H 0.791336 0.950962 0.939478 0.257 Uiso 1 1 calc R U . . .
H4C H 0.773549 0.926930 0.898269 0.257 Uiso 1 1 calc R U . . .
C134 C 0.84166(15) 0.5997(2) 0.83897(15) 0.175(3) Uani 1 1 d . U . . .
H13F H 0.855257 0.623423 0.835139 0.263 Uiso 1 1 calc R U . . .
H13G H 0.828770 0.585057 0.813850 0.263 Uiso 1 1 calc R U . . .
H13H H 0.859880 0.581228 0.858613 0.263 Uiso 1 1 calc R U . . .
C058 C 0.81608(12) 0.7819(2) 0.71061(14) 0.141(2) Uani 1 1 d . . . . .
H05A H 0.841170 0.768673 0.721996 0.211 Uiso 1 1 calc R U . . .
H05B H 0.815530 0.802550 0.691281 0.211 Uiso 1 1 calc R U . . .
H05C H 0.796363 0.761255 0.697508 0.211 Uiso 1 1 calc R U . . .
C50 C 0.72205(16) 0.82775(18) 0.53622(15) 0.142(2) Uani 1 1 d . U . . .
C56 C 0.70207(13) 0.85405(18) 0.58982(11) 0.142(2) Uani 1 1 d . . . . .
H56 H 0.726980 0.865504 0.601061 0.170 Uiso 1 1 calc R U . . .
C44 C 0.79159(17) 0.69025(19) 0.60844(16) 0.160(2) Uani 1 1 d . U . . .
H44A H 0.768395 0.704253 0.590272 0.240 Uiso 1 1 calc R U . . .
H44B H 0.811591 0.693368 0.598988 0.240 Uiso 1 1 calc R U . . .
H44C H 0.800205 0.702325 0.634846 0.240 Uiso 1 1 calc R U . . .
C110 C 0.38250(17) 0.66710(19) 0.45970(16) 0.170(3) Uani 1 1 d . U . . .
H11C H 0.392344 0.639021 0.465259 0.255 Uiso 1 1 calc R U . . .
H11D H 0.370834 0.671700 0.431087 0.255 Uiso 1 1 calc R U . . .
H11E H 0.363324 0.671164 0.470147 0.255 Uiso 1 1 calc R U . . .
C52 C 0.65275(14) 0.81869(16) 0.53850(11) 0.135(2) Uani 1 1 d . . . . .
H52 H 0.643785 0.806185 0.513197 0.162 Uiso 1 1 calc R U . . .
C21 C 0.57317(19) 0.70936(18) 0.45671(12) 0.165(2) Uani 1 1 d . U . . .
H21A H 0.547120 0.703068 0.453167 0.248 Uiso 1 1 calc R U . . .
H21B H 0.573663 0.712543 0.430803 0.248 Uiso 1 1 calc R U . . .
H21C H 0.581664 0.734879 0.471746 0.248 Uiso 1 1 calc R U . . .
C121 C 0.37781(11) 1.05496(12) 0.57798(18) 0.157(2) Uani 1 1 d . U . . .
H12A H 0.371116 1.035463 0.556086 0.236 Uiso 1 1 calc R U . . .
H12B H 0.360361 1.078409 0.569526 0.236 Uiso 1 1 calc R U . . .
H12C H 0.375718 1.041452 0.600462 0.236 Uiso 1 1 calc DR U . . .
C111 C 0.47923(12) 0.83509(11) 0.51210(9) 0.1342(18) Uani 1 1 d . U . . .
H111 H 0.453596 0.843370 0.504888 0.161 Uiso 1 1 calc DR U . . .
C20 C 0.59113(19) 0.6367(2) 0.45325(14) 0.168(3) Uani 1 1 d . U . . .
H20A H 0.610114 0.615832 0.467698 0.252 Uiso 1 1 calc R U . . .
H20B H 0.592853 0.643007 0.428353 0.252 Uiso 1 1 calc R U . . .
H20C H 0.565547 0.626404 0.447644 0.252 Uiso 1 1 calc R U . . .
C120 C 0.42391(19) 1.10480(19) 0.6151(2) 0.189(3) Uani 1 1 d . U . . .
H12D H 0.433160 1.095183 0.642498 0.283 Uiso 1 1 d R U . . .
H12E H 0.399630 1.119303 0.607789 0.283 Uiso 1 1 d R U . . .
H12F H 0.442700 1.123473 0.612768 0.283 Uiso 1 1 d R U . . .
C119 C 0.41771(15) 1.06948(18) 0.58994(16) 0.140(2) Uani 1 1 d . U . . .
C93 C 0.54346(19) 0.29995(19) 0.65681(17) 0.175(3) Uani 1 1 d . U . . .
H93A H 0.539223 0.270263 0.655723 0.262 Uiso 1 1 calc R U . . .
H93B H 0.570903 0.305584 0.669646 0.262 Uiso 1 1 calc R U . . .
H93C H 0.532807 0.311101 0.629926 0.262 Uiso 1 1 calc R U . . .
C49 C 0.70180(18) 0.8032(2) 0.49651(16) 0.174(3) Uani 1 1 d . U . . .
H49A H 0.688730 0.779314 0.500956 0.262 Uiso 1 1 calc R U . . .
H49B H 0.720886 0.794063 0.487359 0.262 Uiso 1 1 calc R U . . .
H49C H 0.683163 0.820958 0.476456 0.262 Uiso 1 1 calc R U . . .
C1 C 0.75949(15) 1.0059(2) 0.87984(19) 0.177(3) Uani 1 1 d . U . . .
H1A H 0.757402 0.993819 0.854939 0.266 Uiso 1 1 calc R U . . .
H1B H 0.786411 1.010655 0.897244 0.266 Uiso 1 1 calc R U . . .
H1C H 0.745652 1.031968 0.874445 0.266 Uiso 1 1 calc R U . . .
C137 C 0.7149(2) 0.5682(2) 0.95867(18) 0.200(3) Uani 1 1 d . U . . .
H13I H 0.731084 0.563844 0.944654 0.300 Uiso 1 1 calc R U . . .
H13J H 0.697451 0.544883 0.953824 0.300 Uiso 1 1 calc R U . . .
H13K H 0.730888 0.570533 0.987083 0.300 Uiso 1 1 calc R U . . .
C24 C 0.58433(19) 1.17979(10) 0.77583(11) 0.188(3) Uani 1 1 d D U . . .
H24A H 0.561251 1.175806 0.780191 0.282 Uiso 1 1 calc R U . . .
H24B H 0.589269 1.209193 0.775211 0.282 Uiso 1 1 calc R U . . .
H24C H 0.606053 1.166823 0.797317 0.282 Uiso 1 1 calc DR U . . .
C124 C 0.32314(18) 0.8757(3) 0.54455(18) 0.214(3) Uani 1 1 d . U . . .
H12G H 0.320816 0.851460 0.558847 0.321 Uiso 1 1 calc R U . . .
H12H H 0.298126 0.882590 0.523574 0.321 Uiso 1 1 calc R U . . .
H12I H 0.332509 0.898870 0.562907 0.321 Uiso 1 1 calc R U . . .
C57 C 0.49286(15) 0.83605(19) 0.48332(11) 0.153(2) Uani 1 1 d D U . . .
C2 C 0.74002(18) 0.9990(2) 0.93295(18) 0.180(3) Uani 1 1 d . U . . .
H2A H 0.758203 1.021654 0.942968 0.270 Uiso 1 1 calc R U . . .
H2B H 0.745310 0.978545 0.953876 0.270 Uiso 1 1 calc R U . . .
H2C H 0.714006 1.009430 0.924580 0.270 Uiso 1 1 calc R U . . .
C123 C 0.34249(19) 0.90848(12) 0.5032(2) 0.208(3) Uani 1 1 d . U . . .
H12J H 0.345865 0.932032 0.520684 0.312 Uiso 1 1 calc R U . . .
H12K H 0.316568 0.908737 0.482093 0.312 Uiso 1 1 calc R U . . .
H12L H 0.360984 0.910102 0.491603 0.312 Uiso 1 1 calc DR U . . .
C125 C 0.3407(2) 0.84057(12) 0.4932(2) 0.218(4) Uani 1 1 d . U . . .
H12M H 0.354648 0.850348 0.478194 0.328 Uiso 1 1 calc DR U . . .
H12N H 0.313255 0.840964 0.476299 0.328 Uiso 1 1 calc R U . . .
H12O H 0.348684 0.812512 0.502338 0.328 Uiso 1 1 calc R U . . .
C130 C 0.45991(16) 0.88948(9) 0.44283(10) 0.222(4) Uani 1 1 d D U . . .
H13L H 0.455622 0.885311 0.466649 0.333 Uiso 1 1 d DR U . . .
H13M H 0.438881 0.905581 0.423609 0.333 Uiso 1 1 d R U . . .
H13N H 0.483992 0.904191 0.449769 0.333 Uiso 1 1 d R U . . .
C136 C 0.53777(19) 1.17360(19) 0.7108(2) 0.204(3) Uani 1 1 d . U . . .
H13O H 0.532135 1.169876 0.682844 0.306 Uiso 1 1 calc R U . . .
H13P H 0.534722 1.202560 0.715883 0.306 Uiso 1 1 calc R U . . .
H13Q H 0.520180 1.156947 0.717485 0.306 Uiso 1 1 calc R U . . .
C45 C 0.77339(19) 0.6273(2) 0.57286(16) 0.178(3) Uani 1 1 d . U . . .
H45A H 0.759358 0.602107 0.572160 0.267 Uiso 1 1 calc R U . . .
H45B H 0.796551 0.620613 0.569455 0.267 Uiso 1 1 calc R U . . .
H45C H 0.757279 0.645598 0.551490 0.267 Uiso 1 1 calc R U . . .
C132 C 0.4302(2) 0.6959(3) 0.44534(18) 0.206(3) Uani 1 1 d . U . . .
H13R H 0.441361 0.723040 0.446265 0.310 Uiso 1 1 d R U . . .
H13S H 0.410551 0.690690 0.418655 0.310 Uiso 1 1 d R U . . .
H13T H 0.450211 0.674940 0.452105 0.310 Uiso 1 1 d R U . . .
C122 C 0.42030(19) 1.0771(2) 0.54802(18) 0.182(3) Uani 1 1 d . U . . .
H12P H 0.440894 1.097188 0.554224 0.274 Uiso 1 1 d R U . . .
H12Q H 0.396474 1.088748 0.528484 0.274 Uiso 1 1 d R U . . .
H12R H 0.426614 1.052238 0.537214 0.274 Uiso 1 1 d R U . . .
C128 C 0.46478(11) 0.84576(11) 0.43934(12) 0.231(3) Uani 1 1 d D U . . .
C46 C 0.82263(16) 0.6259(2) 0.6342(2) 0.179(3) Uani 1 1 d . U . . .
H46A H 0.835312 0.638280 0.660530 0.268 Uiso 1 1 d R U . . .
H46B H 0.839182 0.628320 0.620350 0.268 Uiso 1 1 d R U . . .
H46C H 0.817512 0.596930 0.636840 0.268 Uiso 1 1 d R U . . .
C48 C 0.73332(18) 0.8727(2) 0.53097(17) 0.194(3) Uani 1 1 d . U . . .
H48A H 0.710508 0.890029 0.522654 0.291 Uiso 1 1 d R U . . .
H48B H 0.743268 0.873489 0.510774 0.291 Uiso 1 1 d R U . . .
H48C H 0.752758 0.882979 0.556054 0.291 Uiso 1 1 d R U . . .
C25 C 0.5969(2) 1.1820(2) 0.7151(2) 0.212(3) Uani 1 1 d . U . . .
H25A H 0.624672 1.180737 0.730140 0.319 Uiso 1 1 calc R U . . .
H25B H 0.588673 1.210738 0.711742 0.319 Uiso 1 1 calc R U . . .
H25C H 0.589797 1.169428 0.689104 0.319 Uiso 1 1 calc R U . . .
C5 C 0.83072(17) 0.64414(12) 0.8839(2) 0.221(3) Uani 1 1 d D U . . .
H5A H 0.857142 0.636568 0.900824 0.332 Uiso 1 1 calc R U . . .
H5B H 0.815984 0.645468 0.899759 0.332 Uiso 1 1 calc R U . . .
H5C H 0.830277 0.670975 0.871871 0.332 Uiso 1 1 calc R U . . .
C138 C 0.63690(19) 0.6920(2) 0.48284(17) 0.186(3) Uani 1 1 d . U . . .
H13U H 0.648080 0.708764 0.506783 0.279 Uiso 1 1 calc R U . . .
H13V H 0.633464 0.708714 0.459767 0.279 Uiso 1 1 calc R U . . .
H13W H 0.653954 0.668964 0.484861 0.279 Uiso 1 1 calc R U . . .
C127 C 0.42820(12) 0.8243(2) 0.4244(3) 0.269(4) Uani 1 1 d D U . . .
H12S H 0.431323 0.796640 0.415975 0.403 Uiso 1 1 calc R U . . .
H12T H 0.409494 0.839404 0.401862 0.403 Uiso 1 1 calc R U . . .
H12U H 0.419239 0.822540 0.445348 0.403 Uiso 1 1 calc R U . . .
C66 C 0.80613(15) 0.57885(10) 0.87216(15) 0.222(3) Uani 1 1 d D U . . .
H66A H 0.798536 0.555275 0.854222 0.333 Uiso 1 1 calc R U . . .
H66B H 0.785450 0.585849 0.879755 0.333 Uiso 1 1 calc R U . . .
H66C H 0.829120 0.571964 0.895847 0.333 Uiso 1 1 calc R U . . .
C129 C 0.4819(2) 0.8398(3) 0.41201(18) 0.269(5) Uani 1 1 d D U . . .
H12V H 0.503971 0.857683 0.417797 0.404 Uiso 1 1 d R U . . .
H12W H 0.466341 0.839023 0.383407 0.404 Uiso 1 1 d R U . . .
H12X H 0.490651 0.812063 0.421607 0.404 Uiso 1 1 d R U . . .
C47 C 0.75241(18) 0.8035(2) 0.5632(2) 0.186(3) Uani 1 1 d . U . . .
H47A H 0.761913 0.815816 0.589587 0.280 Uiso 1 1 calc R U . . .
H47B H 0.773093 0.802373 0.554541 0.280 Uiso 1 1 calc R U . . .
H47C H 0.743167 0.775742 0.564043 0.280 Uiso 1 1 calc R U . . .
O2 O 0.53753(11) 0.92194(11) 0.60854(9) 0.1557(16) Uani 1 1 d . . . . .
O3 O 0.66451(9) 0.90739(10) 0.73863(15) 0.187(2) Uani 1 1 d . . . . .
O5 O 0.65541(9) 0.55102(12) 0.74494(13) 0.2023(17) Uani 1 1 d . . . . .
O4 O 0.56041(13) 0.57030(11) 0.60788(10) 0.1927(18) Uani 1 1 d . . . . .
O6 O 0.60994(16) 0.5524(2) 0.6737(2) 0.182(3) Uani 0.639(7) 1 d . . . . .
O7 O 0.60364(14) 0.92894(15) 0.66599(13) 0.174(2) Uani 0.776(7) 1 d . . . . .
O8 O 0.39661(11) 0.68009(11) 0.63685(15) 0.208(2) Uani 1 1 d G U . . .
H8A H 0.414908 0.678594 0.660537 0.312 Uiso 1 1 d G U . . .
H8B H 0.405149 0.672487 0.619681 0.312 Uiso 1 1 d DG U . . .
O9 O 0.62990(12) 0.74885(15) 0.83652(14) 0.199(2) Uani 1 1 d G U . . .
H9C H 0.623411 0.757075 0.855040 0.298 Uiso 1 1 d G U . . .
H9D H 0.609605 0.741384 0.815953 0.298 Uiso 1 1 d G U . . .
O11 O 0.43899(14) 0.72920(12) 0.60596(17) 0.249(3) Uani 1 1 d G U . . .
H11F H 0.463447 0.733357 0.618181 0.373 Uiso 1 1 d G U . . .
H11G H 0.431486 0.726360 0.624772 0.373 Uiso 1 1 d DG U . . .
O10 O 0.58916(15) 0.7969(2) 0.86725(19) 0.254(3) Uani 1 1 d G U . . .
H10F H 0.585183 0.809304 0.885838 0.381 Uiso 1 1 d G U . . .
H10G H 0.576569 0.811373 0.846151 0.381 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti5 Ti6 3.1758(9) . ?
Ti5 O0C 2.117(2) . ?
Ti5 O0E 1.807(3) . ?
Ti5 O0G 2.118(2) . ?
Ti5 O00O 2.0880(19) . ?
Ti5 O00P 1.819(3) . ?
Ti5 O00R 1.8399(19) . ?
Ti8 Ti7 3.1931(9) . ?
Ti8 O09 2.109(3) . ?
Ti8 O1 2.122(3) 2_656 ?
Ti8 O0F 2.0885(18) . ?
Ti8 O00J 1.788(3) . ?
Ti8 O00M 1.8338(19) . ?
Ti8 O00T 1.823(3) . ?
Ti1 Ti2 3.1858(10) . ?
Ti1 O0H 2.110(2) . ?
Ti1 O00I 1.798(3) . ?
Ti1 O00K 2.118(3) 2_656 ?
Ti1 O00N 2.085(2) . ?
Ti1 O00S 1.830(2) . ?
Ti1 O00V 1.824(3) . ?
Ti4 Ti3 3.1958(9) . ?
Ti4 O0A 2.108(2) . ?
Ti4 O0D 2.118(3) . ?
Ti4 O00L 2.0989(19) . ?
Ti4 O00Q 1.837(2) . ?
Ti4 O00U 1.769(3) . ?
Ti4 O00W 1.816(3) . ?
Ti7 Ti6 3.0919(8) . ?
Ti7 O0F 1.986(2) . ?
Ti7 O00P 1.943(3) . ?
Ti7 O00T 2.150(2) . ?
Ti7 O011 1.843(3) . ?
Ti7 O5 1.670(3) . ?
Ti7 O6 2.197(9) . ?
Ti6 O00O 1.995(3) . ?
Ti6 O00P 2.1272(19) . ?
Ti6 O00T 1.957(3) . ?
Ti6 O00Z 1.854(2) . ?
Ti6 O4 1.678(4) . ?
Ti6 O6 2.242(6) . ?
Ti2 Ti3 3.0835(8) . ?
Ti2 O00N 1.993(3) . ?
Ti2 O00V 2.111(2) . ?
Ti2 O00W 1.939(3) . ?
Ti2 O015 1.838(3) . ?
Ti2 O2 1.690(3) . ?
Ti2 O7 2.165(5) . ?
Ti3 O00L 1.993(3) . ?
Ti3 O00V 1.958(3) . ?
Ti3 O00W 2.152(2) . ?
Ti3 O00Y 1.806(3) . ?
Ti3 O3 1.707(3) . ?
Ti3 O7 2.458(5) . ?
O09 C00X 1.252(3) . ?
O0A C014 1.268(4) . ?
O1 C133 1.247(3) . ?
O0C C014 1.224(4) . ?
O0D C016 1.253(4) . ?
O0E C43 1.343(5) . ?
O0F C90 1.391(4) . ?
O0G C016 1.264(4) . ?
O0H C012 1.243(3) . ?
O00I C29 1.366(5) . ?
O00J C82 1.370(4) . ?
O00K C013 1.238(3) . ?
O00L C033 1.382(4) . ?
O00M C100 1.361(4) . ?
O00N C118 1.424(4) . ?
O00O C03A 1.431(4) . ?
O00Q C03N 1.391(4) . ?
O00R C69 1.367(4) . ?
O00S C37 1.361(4) . ?
O00U C54 1.326(6) . ?
C00X C133 1.513(6) . ?
O00Y C15 1.397(4) . ?
O00Z C104 1.375(4) . ?
O011 C60 1.406(4) . ?
C012 C013 1.559(7) . ?
C014 C016 1.546(5) . ?
O015 C03B 1.414(4) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C14 1.491(5) . ?
C017 C01R 1.468(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C01F 1.492(6) . ?
C67 C68 1.520(6) . ?
C90 C89 1.460(5) . ?
C90 C91 1.381(5) . ?
C12 C11 1.409(5) . ?
C12 C13 1.355(5) . ?
C12 C16 1.553(5) . ?
C82 C83 1.389(5) . ?
C82 C81 1.384(5) . ?
C36 C37 1.417(5) . ?
C36 C35 1.376(5) . ?
C36 C9 1.493(5) . ?
C83 C84 1.531(5) . ?
C83 C78 1.388(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.398(4) . ?
C01F C69 1.446(5) . ?
C01F C73 1.383(5) . ?
C14 C13 1.407(4) . ?
C14 C15 1.430(5) . ?
C01H H01H 0.9500 . ?
C01H C01R 1.375(5) . ?
C01H C03L 1.341(6) . ?
C89 C88 1.381(5) . ?
C89 C031 1.456(5) . ?
C91 C84 1.520(5) . ?
C91 C86 1.375(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C13 H13 0.9500 . ?
C99 C100 1.406(5) . ?
C99 C101 1.496(5) . ?
C99 C98 1.395(5) . ?
C01N C02M 1.532(6) . ?
C01N C034 1.378(5) . ?
C01N C03A 1.404(5) . ?
C43 C42 1.412(5) . ?
C43 C38 1.398(5) . ?
C81 C131 1.537(5) . ?
C81 C80 1.397(5) . ?
C61 C62 1.416(4) . ?
C61 C60 1.383(6) . ?
C61 C031 1.537(5) . ?
C01R C033 1.425(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(5) . ?
C88 H88 0.9500 . ?
C88 C87 1.392(6) . ?
C63 C58 1.363(6) . ?
C63 C030 1.547(5) . ?
C10 C15 1.386(5) . ?
C10 C9 1.526(5) . ?
C60 C68 1.363(5) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C131 C95 1.522(5) . ?
C29 C30 1.383(5) . ?
C29 C28 1.402(5) . ?
C69 C70 1.374(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.350(5) . ?
C96 C95 1.397(5) . ?
C16 C19 1.450(7) . ?
C16 C18 1.442(7) . ?
C16 C17 1.516(8) . ?
C97 C98 1.377(6) . ?
C97 C7 1.569(5) . ?
C58 H58 0.9500 . ?
C58 C68 1.435(5) . ?
C100 C95 1.378(5) . ?
C42 C41 1.345(7) . ?
C42 C038 1.500(5) . ?
C38 C39 1.370(6) . ?
C38 C03C 1.519(6) . ?
C70 C71 1.353(5) . ?
C70 C03C 1.511(5) . ?
C33 C32 1.554(5) . ?
C33 C37 1.363(6) . ?
C33 C8 1.432(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.416(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C28 1.539(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.488(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.381(6) . ?
C30 C02N 1.545(5) . ?
C30 C31 1.343(6) . ?
C98 H98 0.9500 . ?
C02J C03B 1.402(6) . ?
C02J C03I 1.403(5) . ?
C02J C112 1.486(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.396(5) . ?
C7 C6 1.467(6) . ?
C7 C59 1.523(7) . ?
C7 C135 1.587(6) . ?
C02M H02A 0.9900 . ?
C02M H02B 0.9900 . ?
C02M C103 1.488(5) . ?
C02N H02C 0.9900 . ?
C02N H02D 0.9900 . ?
C02N C032 1.502(5) . ?
C79 C78 1.392(5) . ?
C79 C117 1.518(6) . ?
C118 C113 1.431(5) . ?
C118 C032 1.348(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.376(6) . ?
C103 C105 1.425(5) . ?
C103 C104 1.373(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.374(7) . ?
C87 C75 1.523(6) . ?
C102 C107 1.431(5) . ?
C102 C104 1.407(5) . ?
C113 C112 1.469(6) . ?
C113 C114 1.434(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C02X C038 1.497(5) . ?
C02X C03A 1.352(6) . ?
C02X C03K 1.362(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.400(6) . ?
C02Z H02E 0.9900 . ?
C02Z H02F 0.9900 . ?
C02Z C04B 1.486(7) . ?
C02Z C04C 1.473(6) . ?
C030 C65 1.487(7) . ?
C030 C64 1.455(8) . ?
C030 C137 1.499(8) . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C032 C116 1.449(5) . ?
C033 C03W 1.377(6) . ?
C034 H034 0.9500 . ?
C034 C03Z 1.388(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.427(6) . ?
C28 C27 1.364(5) . ?
C78 H78 0.9500 . ?
C038 H03C 0.9900 . ?
C038 H03D 0.9900 . ?
C72 C74 1.457(6) . ?
C03B C04C 1.386(6) . ?
C03C H03E 0.9900 . ?
C03C H03F 0.9900 . ?
C107 H107 0.9500 . ?
C107 C106 1.328(6) . ?
C34 C8 1.372(6) . ?
C34 C3 1.550(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.416(6) . ?
C31 H31 0.9500 . ?
C31 C26 1.372(7) . ?
C03I H03I 0.9500 . ?
C03I C03O 1.355(7) . ?
C03J C03L 1.551(6) . ?
C03J C047 1.493(8) . ?
C03J C04J 1.525(7) . ?
C03J C058 1.535(8) . ?
C03K H03K 0.9500 . ?
C03K C03Z 1.405(6) . ?
C03L C044 1.420(6) . ?
C03N C04B 1.398(6) . ?
C03N C04D 1.348(6) . ?
C03O C03U 1.564(5) . ?
C03O C126 1.401(7) . ?
C8 H8 0.9500 . ?
C26 C27 1.451(6) . ?
C26 C23 1.503(7) . ?
C106 C108 1.541(5) . ?
C115 C114 1.346(6) . ?
C115 C116 1.448(6) . ?
C115 C119 1.545(7) . ?
C03U C124 1.410(9) . ?
C03U C123 1.577(8) . ?
C03U C125 1.479(8) . ?
C40 C140 1.550(9) . ?
C03W C041 1.506(6) . ?
C03W C044 1.431(6) . ?
C27 H27 0.9500 . ?
C03Z C22 1.544(7) . ?
C117 C85 1.506(7) . ?
C117 C94 1.517(7) . ?
C117 C93 1.509(10) . ?
C041 H04A 0.9900 . ?
C041 H04B 0.9900 . ?
C041 C55 1.541(6) . ?
C75 C77 1.486(6) . ?
C75 C92 1.474(7) . ?
C75 C76 1.559(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C044 H044 0.9500 . ?
C54 C53 1.479(6) . ?
C54 C55 1.464(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C047 H04C 0.9800 . ?
C047 H04D 0.9800 . ?
C047 H04E 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C04B C111 1.386(4) . ?
C04C C126 1.392(5) . ?
C04D C139 1.365(6) . ?
C04D C04V 1.482(7) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C53 C04V 1.494(6) . ?
C53 C52 1.325(7) . ?
C135 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C114 H114 0.9500 . ?
C116 H116 0.9500 . ?
C04J H04F 0.9800 . ?
C04J H04G 0.9800 . ?
C04J H04H 0.9800 . ?
C126 H126 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C55 C56 1.368(7) . ?
C22 C21 1.471(8) . ?
C22 C20 1.533(8) . ?
C22 C138 1.508(9) . ?
C140 C44 1.437(9) . ?
C140 C45 1.436(8) . ?
C140 C46 1.559(8) . ?
C139 H139 0.9500 . ?
C139 C57 1.424(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C04V H04I 0.9900 . ?
C04V H04J 0.9900 . ?
C108 C109 1.380(8) . ?
C108 C110 1.498(8) . ?
C108 C132 1.606(10) . ?
C74 C134 1.438(9) . ?
C74 C5 1.469(7) . ?
C74 C66 1.436(6) . ?
C109 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 C4 1.507(7) . ?
C3 C1 1.385(9) . ?
C3 C2 1.515(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C51 C50 1.633(9) . ?
C51 C56 1.367(7) . ?
C51 C52 1.421(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C23 C24 1.539(5) . ?
C23 C136 1.526(8) . ?
C23 C25 1.444(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C134 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C058 H05A 0.9800 . ?
C058 H05B 0.9800 . ?
C058 H05C 0.9800 . ?
C50 C49 1.573(7) . ?
C50 C48 1.566(9) . ?
C50 C47 1.421(8) . ?
C56 H56 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C52 H52 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C121 C119 1.491(7) . ?
C111 H111 0.9500 . ?
C111 C57 1.380(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C120 H12D 0.9799 . ?
C120 H12E 0.9811 . ?
C120 H12F 0.9797 . ?
C120 C119 1.442(9) . ?
C119 C122 1.627(10) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C137 H13I 0.9800 . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C57 C128 1.572(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C130 H13L 0.9791 . ?
C130 H13M 0.9800 . ?
C130 H13N 0.9800 . ?
C130 C128 1.452(5) . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C132 H13R 0.9796 . ?
C132 H13S 0.9803 . ?
C132 H13T 0.9806 . ?
C122 H12P 0.9793 . ?
C122 H12Q 0.9788 . ?
C122 H12R 0.9822 . ?
C128 C127 1.461(6) . ?
C128 C129 1.441(9) . ?
C46 H46A 0.9801 . ?
C46 H46B 0.9802 . ?
C46 H46C 0.9796 . ?
C48 H48A 0.9806 . ?
C48 H48B 0.9793 . ?
C48 H48C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C138 H13U 0.9800 . ?
C138 H13V 0.9800 . ?
C138 H13W 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C129 H12V 0.9805 . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9798 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O8 H8A 0.8704 . ?
O8 H8B 0.8703 . ?
O9 H9C 0.8703 . ?
O9 H9D 0.8700 . ?
O11 H11F 0.8701 . ?
O11 H11G 0.8693 . ?
O10 H10F 0.8702 . ?
O10 H10G 0.8700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O0C Ti5 Ti6 118.68(5) . . ?
O0C Ti5 O0G 77.24(9) . . ?
O0E Ti5 Ti6 103.02(7) . . ?
O0E Ti5 O0C 89.26(11) . . ?
O0E Ti5 O0G 166.26(11) . . ?
O0E Ti5 O00O 91.17(10) . . ?
O0E Ti5 O00P 104.57(12) . . ?
O0E Ti5 O00R 92.05(10) . . ?
O0G Ti5 Ti6 86.00(6) . . ?
O00O Ti5 Ti6 37.90(7) . . ?
O00O Ti5 O0C 82.97(9) . . ?
O00O Ti5 O0G 89.74(9) . . ?
O00P Ti5 Ti6 39.85(6) . . ?
O00P Ti5 O0C 156.17(8) . . ?
O00P Ti5 O0G 89.01(11) . . ?
O00P Ti5 O00O 77.53(10) . . ?
O00P Ti5 O00R 104.34(11) . . ?
O00R Ti5 Ti6 143.45(9) . . ?
O00R Ti5 O0C 94.26(10) . . ?
O00R Ti5 O0G 86.46(9) . . ?
O00R Ti5 O00O 175.73(11) . . ?
O09 Ti8 Ti7 119.01(5) . . ?
O09 Ti8 O1 76.03(9) . 2_656 ?
O1 Ti8 Ti7 89.11(6) 2_656 . ?
O0F Ti8 Ti7 37.26(7) . . ?
O0F Ti8 O09 83.50(9) . . ?
O0F Ti8 O1 91.07(8) . 2_656 ?
O00J Ti8 Ti7 100.81(7) . . ?
O00J Ti8 O09 88.60(11) . . ?
O00J Ti8 O1 164.42(11) . 2_656 ?
O00J Ti8 O0F 89.71(9) . . ?
O00J Ti8 O00M 93.09(10) . . ?
O00J Ti8 O00T 105.10(12) . . ?
O00M Ti8 Ti7 144.03(8) . . ?
O00M Ti8 O09 94.11(10) . . ?
O00M Ti8 O1 85.58(10) . 2_656 ?
O00M Ti8 O0F 176.28(12) . . ?
O00T Ti8 Ti7 40.18(6) . . ?
O00T Ti8 O09 156.24(9) . . ?
O00T Ti8 O1 90.24(11) . 2_656 ?
O00T Ti8 O0F 77.37(9) . . ?
O00T Ti8 O00M 104.21(10) . . ?
O0H Ti1 Ti2 120.21(5) . . ?
O0H Ti1 O00K 76.46(10) . 2_656 ?
O00I Ti1 Ti2 99.44(8) . . ?
O00I Ti1 O0H 90.23(11) . . ?
O00I Ti1 O00K 166.64(11) . 2_656 ?
O00I Ti1 O00N 89.49(10) . . ?
O00I Ti1 O00S 93.95(11) . . ?
O00I Ti1 O00V 103.96(13) . . ?
O00K Ti1 Ti2 88.43(7) 2_656 . ?
O00N Ti1 Ti2 37.61(7) . . ?
O00N Ti1 O0H 84.28(9) . . ?
O00N Ti1 O00K 90.27(9) . 2_656 ?
O00S Ti1 Ti2 143.59(9) . . ?
O00S Ti1 O0H 93.24(10) . . ?
O00S Ti1 O00K 85.81(10) . 2_656 ?
O00S Ti1 O00N 175.77(12) . . ?
O00V Ti1 Ti2 39.07(6) . . ?
O00V Ti1 O0H 155.96(9) . . ?
O00V Ti1 O00K 88.97(11) . 2_656 ?
O00V Ti1 O00N 76.66(10) . . ?
O00V Ti1 O00S 104.82(11) . . ?
O0A Ti4 Ti3 119.26(5) . . ?
O0A Ti4 O0D 77.21(9) . . ?
O0D Ti4 Ti3 88.05(6) . . ?
O00L Ti4 Ti3 37.46(7) . . ?
O00L Ti4 O0A 83.33(9) . . ?
O00L Ti4 O0D 89.93(8) . . ?
O00Q Ti4 Ti3 142.93(10) . . ?
O00Q Ti4 O0A 94.75(10) . . ?
O00Q Ti4 O0D 85.48(10) . . ?
O00Q Ti4 O00L 175.32(11) . . ?
O00U Ti4 Ti3 100.86(9) . . ?
O00U Ti4 O0A 89.18(12) . . ?
O00U Ti4 O0D 166.19(12) . . ?
O00U Ti4 O00L 90.84(10) . . ?
O00U Ti4 O00Q 93.41(11) . . ?
O00U Ti4 O00W 103.40(13) . . ?
O00W Ti4 Ti3 40.09(6) . . ?
O00W Ti4 O0A 157.07(9) . . ?
O00W Ti4 O0D 90.23(12) . . ?
O00W Ti4 O00L 77.47(10) . . ?
O00W Ti4 O00Q 103.40(11) . . ?
Ti6 Ti7 Ti8 70.18(2) . . ?
O0F Ti7 Ti8 39.56(5) . . ?
O0F Ti7 Ti6 107.46(5) . . ?
O0F Ti7 O00T 72.66(9) . . ?
O0F Ti7 O6 95.23(19) . . ?
O00P Ti7 Ti8 109.20(6) . . ?
O00P Ti7 Ti6 42.84(6) . . ?
O00P Ti7 O0F 148.70(8) . . ?
O00P Ti7 O00T 76.05(9) . . ?
O00P Ti7 O6 71.1(2) . . ?
O00T Ti7 Ti8 33.16(7) . . ?
O00T Ti7 Ti6 38.87(8) . . ?
O00T Ti7 O6 66.58(17) . . ?
O011 Ti7 Ti8 106.03(10) . . ?
O011 Ti7 Ti6 124.37(9) . . ?
O011 Ti7 O0F 95.52(12) . . ?
O011 Ti7 O00P 96.84(12) . . ?
O011 Ti7 O00T 111.74(12) . . ?
O011 Ti7 O6 167.9(2) . . ?
O5 Ti7 Ti8 129.18(13) . . ?
O5 Ti7 Ti6 120.30(17) . . ?
O5 Ti7 O0F 98.34(15) . . ?
O5 Ti7 O00P 106.09(17) . . ?
O5 Ti7 O00T 142.98(17) . . ?
O5 Ti7 O011 104.75(18) . . ?
O5 Ti7 O6 79.0(2) . . ?
O6 Ti7 Ti8 79.17(16) . . ?
O6 Ti7 Ti6 46.46(16) . . ?
Ti7 Ti6 Ti5 70.38(2) . . ?
O00O Ti6 Ti5 40.01(6) . . ?
O00O Ti6 Ti7 107.95(6) . . ?
O00O Ti6 O00P 73.03(9) . . ?
O00O Ti6 O6 99.9(2) . . ?
O00P Ti6 Ti5 33.23(7) . . ?
O00P Ti6 Ti7 38.38(7) . . ?
O00P Ti6 O6 67.09(18) . . ?
O00T Ti6 Ti5 109.30(6) . . ?
O00T Ti6 Ti7 43.58(6) . . ?
O00T Ti6 O00O 149.30(9) . . ?
O00T Ti6 O00P 76.30(10) . . ?
O00T Ti6 O6 68.9(2) . . ?
O00Z Ti6 Ti5 108.17(8) . . ?
O00Z Ti6 Ti7 127.24(10) . . ?
O00Z Ti6 O00O 95.81(11) . . ?
O00Z Ti6 O00P 116.58(11) . . ?
O00Z Ti6 O00T 96.53(12) . . ?
O00Z Ti6 O6 164.2(2) . . ?
O4 Ti6 Ti5 128.76(18) . . ?
O4 Ti6 Ti7 118.51(13) . . ?
O4 Ti6 O00O 98.17(18) . . ?
O4 Ti6 O00P 139.87(17) . . ?
O4 Ti6 O00T 106.21(17) . . ?
O4 Ti6 O00Z 103.08(16) . . ?
O4 Ti6 O6 76.5(2) . . ?
O6 Ti6 Ti5 83.21(15) . . ?
O6 Ti6 Ti7 45.3(2) . . ?
Ti3 Ti2 Ti1 70.10(2) . . ?
O00N Ti2 Ti1 39.69(6) . . ?
O00N Ti2 Ti3 107.87(6) . . ?
O00N Ti2 O00V 72.66(9) . . ?
O00N Ti2 O7 94.36(16) . . ?
O00V Ti2 Ti1 33.00(7) . . ?
O00V Ti2 Ti3 38.91(7) . . ?
O00V Ti2 O7 71.05(14) . . ?
O00W Ti2 Ti1 110.25(7) . . ?
O00W Ti2 Ti3 43.77(7) . . ?
O00W Ti2 O00N 149.93(9) . . ?
O00W Ti2 O00V 77.27(10) . . ?
O00W Ti2 O7 75.62(16) . . ?
O015 Ti2 Ti1 104.77(10) . . ?
O015 Ti2 Ti3 122.71(9) . . ?
O015 Ti2 O00N 94.32(13) . . ?
O015 Ti2 O00V 109.98(12) . . ?
O015 Ti2 O00W 95.90(13) . . ?
O015 Ti2 O7 171.14(17) . . ?
O2 Ti2 Ti1 132.38(13) . . ?
O2 Ti2 Ti3 128.15(15) . . ?
O2 Ti2 O00N 98.27(15) . . ?
O2 Ti2 O00V 150.80(16) . . ?
O2 Ti2 O00W 108.12(17) . . ?
O2 Ti2 O015 98.17(16) . . ?
O2 Ti2 O7 82.35(19) . . ?
O7 Ti2 Ti1 80.94(13) . . ?
O7 Ti2 Ti3 52.37(12) . . ?
Ti2 Ti3 Ti4 69.94(2) . . ?
O00L Ti3 Ti4 39.85(5) . . ?
O00L Ti3 Ti2 107.67(6) . . ?
O00L Ti3 O00W 72.68(9) . . ?
O00L Ti3 O7 99.07(15) . . ?
O00V Ti3 Ti4 108.75(7) . . ?
O00V Ti3 Ti2 42.61(7) . . ?
O00V Ti3 O00L 148.57(8) . . ?
O00V Ti3 O00W 75.89(10) . . ?
O00V Ti3 O7 67.38(16) . . ?
O00W Ti3 Ti4 32.92(8) . . ?
O00W Ti3 Ti2 38.56(8) . . ?
O00W Ti3 O7 65.96(13) . . ?
O00Y Ti3 Ti4 108.12(9) . . ?
O00Y Ti3 Ti2 125.32(10) . . ?
O00Y Ti3 O00L 96.30(12) . . ?
O00Y Ti3 O00V 96.71(13) . . ?
O00Y Ti3 O00W 114.50(12) . . ?
O00Y Ti3 O7 163.81(17) . . ?
O3 Ti3 Ti4 131.90(19) . . ?
O3 Ti3 Ti2 123.30(12) . . ?
O3 Ti3 O00L 99.47(17) . . ?
O3 Ti3 O00V 106.58(16) . . ?
O3 Ti3 O00W 146.1(2) . . ?
O3 Ti3 O00Y 98.94(19) . . ?
O3 Ti3 O7 83.52(18) . . ?
O7 Ti3 Ti4 81.05(11) . . ?
O7 Ti3 Ti2 44.23(13) . . ?
C00X O09 Ti8 116.0(2) . . ?
C014 O0A Ti4 117.1(2) . . ?
C133 O1 Ti8 115.6(2) . 2_656 ?
C014 O0C Ti5 116.0(2) . . ?
C016 O0D Ti4 114.2(2) . . ?
C43 O0E Ti5 136.1(2) . . ?
Ti7 O0F Ti8 103.18(10) . . ?
C90 O0F Ti8 131.19(19) . . ?
C90 O0F Ti7 125.49(18) . . ?
C016 O0G Ti5 114.3(2) . . ?
C012 O0H Ti1 116.6(3) . . ?
C29 O00I Ti1 135.9(2) . . ?
C82 O00J Ti8 136.4(3) . . ?
C013 O00K Ti1 115.9(2) . 2_656 ?
Ti3 O00L Ti4 102.69(10) . . ?
C033 O00L Ti4 130.7(2) . . ?
C033 O00L Ti3 126.4(2) . . ?
C100 O00M Ti8 134.4(2) . . ?
Ti2 O00N Ti1 102.70(10) . . ?
C118 O00N Ti1 130.1(2) . . ?
C118 O00N Ti2 127.1(2) . . ?
Ti6 O00O Ti5 102.09(11) . . ?
C03A O00O Ti5 131.8(2) . . ?
C03A O00O Ti6 125.62(19) . . ?
Ti5 O00P Ti7 147.62(12) . . ?
Ti5 O00P Ti6 106.92(11) . . ?
Ti7 O00P Ti6 98.78(10) . . ?
C03N O00Q Ti4 133.7(3) . . ?
C69 O00R Ti5 131.2(2) . . ?
C37 O00S Ti1 133.3(3) . . ?
Ti8 O00T Ti7 106.66(11) . . ?
Ti8 O00T Ti6 145.79(13) . . ?
Ti6 O00T Ti7 97.54(11) . . ?
C54 O00U Ti4 135.3(3) . . ?
Ti1 O00V Ti2 107.93(11) . . ?
Ti1 O00V Ti3 144.41(12) . . ?
Ti3 O00V Ti2 98.48(12) . . ?
Ti4 O00W Ti2 146.94(14) . . ?
Ti4 O00W Ti3 106.99(11) . . ?
Ti2 O00W Ti3 97.67(12) . . ?
O09 C00X O09 128.1(4) . 2_656 ?
O09 C00X C133 116.0(2) . . ?
O09 C00X C133 116.0(2) 2_656 . ?
C15 O00Y Ti3 141.5(3) . . ?
C104 O00Z Ti6 139.7(3) . . ?
O1 C133 O1 128.2(5) 2_656 . ?
O1 C133 C00X 115.9(2) . . ?
O1 C133 C00X 115.9(2) 2_656 . ?
C60 O011 Ti7 138.4(3) . . ?
O0H C012 O0H 130.7(5) 2_656 . ?
O0H C012 C013 114.7(2) . . ?
O0H C012 C013 114.7(2) 2_656 . ?
O00K C013 O00K 128.4(5) 2_656 . ?
O00K C013 C012 115.8(2) 2_656 . ?
O00K C013 C012 115.8(2) . . ?
O0A C014 C016 113.0(3) . . ?
O0C C014 O0A 130.9(4) . . ?
O0C C014 C016 116.1(3) . . ?
C03B O015 Ti2 137.9(3) . . ?
O0D C016 O0G 125.4(3) . . ?
O0D C016 C014 118.3(3) . . ?
O0G C016 C014 116.3(3) . . ?
H01A C017 H01B 107.6 . . ?
C14 C017 H01A 108.6 . . ?
C14 C017 H01B 108.6 . . ?
C01R C017 H01A 108.6 . . ?
C01R C017 H01B 108.6 . . ?
C01R C017 C14 114.5(3) . . ?
H67A C67 H67B 107.1 . . ?
C01F C67 H67A 107.6 . . ?
C01F C67 H67B 107.6 . . ?
C01F C67 C68 118.7(3) . . ?
C68 C67 H67A 107.6 . . ?
C68 C67 H67B 107.6 . . ?
O0F C90 C89 117.6(3) . . ?
C91 C90 O0F 121.5(3) . . ?
C91 C90 C89 121.0(3) . . ?
C11 C12 C16 118.8(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C16 122.3(4) . . ?
O00J C82 C83 118.1(3) . . ?
O00J C82 C81 120.0(3) . . ?
C81 C82 C83 121.9(4) . . ?
C37 C36 C9 119.6(3) . . ?
C35 C36 C37 116.8(3) . . ?
C35 C36 C9 123.3(3) . . ?
C82 C83 C84 120.2(3) . . ?
C78 C83 C82 118.3(3) . . ?
C78 C83 C84 121.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C69 C01F C67 121.4(3) . . ?
C73 C01F C67 123.3(3) . . ?
C73 C01F C69 115.3(4) . . ?
C13 C14 C017 123.6(3) . . ?
C13 C14 C15 115.7(3) . . ?
C15 C14 C017 120.7(3) . . ?
C01R C01H H01H 117.0 . . ?
C03L C01H H01H 117.0 . . ?
C03L C01H C01R 125.9(3) . . ?
C88 C89 C90 116.3(3) . . ?
C88 C89 C031 122.3(3) . . ?
C031 C89 C90 121.4(3) . . ?
C90 C91 C84 121.7(3) . . ?
C86 C91 C90 118.1(3) . . ?
C86 C91 C84 120.1(4) . . ?
C83 C84 H84A 109.1 . . ?
C83 C84 H84B 109.1 . . ?
C91 C84 C83 112.5(3) . . ?
C91 C84 H84A 109.1 . . ?
C91 C84 H84B 109.1 . . ?
H84A C84 H84B 107.8 . . ?
C12 C13 C14 124.0(3) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C100 C99 C101 120.4(3) . . ?
C98 C99 C100 116.2(3) . . ?
C98 C99 C101 123.0(3) . . ?
C034 C01N C02M 117.4(3) . . ?
C034 C01N C03A 119.3(4) . . ?
C03A C01N C02M 123.3(3) . . ?
O0E C43 C42 120.9(3) . . ?
O0E C43 C38 119.0(3) . . ?
C38 C43 C42 120.0(4) . . ?
C82 C81 C131 121.7(3) . . ?
C82 C81 C80 117.7(3) . . ?
C80 C81 C131 119.5(3) . . ?
C62 C61 C031 118.9(3) . . ?
C60 C61 C62 118.9(3) . . ?
C60 C61 C031 122.0(3) . . ?
C01H C01R C017 121.3(3) . . ?
C01H C01R C033 115.9(4) . . ?
C033 C01R C017 122.7(3) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.1(4) . . ?
C63 C62 H62 119.4 . . ?
C89 C88 H88 118.2 . . ?
C89 C88 C87 123.5(3) . . ?
C87 C88 H88 118.2 . . ?
C62 C63 C030 120.5(4) . . ?
C58 C63 C62 118.3(3) . . ?
C58 C63 C030 121.1(3) . . ?
C11 C10 C9 120.3(3) . . ?
C15 C10 C11 119.6(3) . . ?
C15 C10 C9 120.0(3) . . ?
C61 C60 O011 118.6(3) . . ?
C68 C60 O011 119.7(4) . . ?
C68 C60 C61 121.4(3) . . ?
C81 C131 H13A 107.4 . . ?
C81 C131 H13B 107.4 . . ?
H13A C131 H13B 106.9 . . ?
C95 C131 C81 119.7(4) . . ?
C95 C131 H13A 107.4 . . ?
C95 C131 H13B 107.4 . . ?
O00I C29 C30 118.9(3) . . ?
O00I C29 C28 120.5(3) . . ?
C30 C29 C28 120.3(4) . . ?
O00R C69 C01F 115.4(3) . . ?
O00R C69 C70 123.4(3) . . ?
C70 C69 C01F 121.0(3) . . ?
C97 C96 H96 118.6 . . ?
C97 C96 C95 122.8(4) . . ?
C95 C96 H96 118.6 . . ?
C19 C16 C12 111.2(4) . . ?
C19 C16 C17 105.1(4) . . ?
C18 C16 C12 112.1(4) . . ?
C18 C16 C19 111.8(4) . . ?
C18 C16 C17 107.3(5) . . ?
C17 C16 C12 109.0(4) . . ?
C96 C97 C98 118.0(3) . . ?
C96 C97 C7 122.1(4) . . ?
C98 C97 C7 119.9(3) . . ?
C63 C58 H58 118.9 . . ?
C63 C58 C68 122.1(3) . . ?
C68 C58 H58 118.9 . . ?
O00M C100 C99 117.0(3) . . ?
O00M C100 C95 120.9(3) . . ?
C95 C100 C99 122.0(3) . . ?
C43 C42 C038 117.3(4) . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 C038 122.9(3) . . ?
C43 C38 C03C 120.5(4) . . ?
C39 C38 C43 118.3(4) . . ?
C39 C38 C03C 120.4(3) . . ?
O00Y C15 C14 118.6(3) . . ?
C10 C15 O00Y 119.7(3) . . ?
C10 C15 C14 121.6(3) . . ?
C69 C70 C03C 119.0(3) . . ?
C71 C70 C69 118.8(4) . . ?
C71 C70 C03C 122.1(4) . . ?
C37 C33 C32 123.4(3) . . ?
C37 C33 C8 117.2(3) . . ?
C8 C33 C32 119.0(3) . . ?
C38 C39 H39 118.5 . . ?
C38 C39 C40 123.0(4) . . ?
C40 C39 H39 118.5 . . ?
C60 C68 C67 122.4(3) . . ?
C60 C68 C58 117.9(4) . . ?
C58 C68 C67 119.2(3) . . ?
C33 C32 H32A 106.9 . . ?
C33 C32 H32B 106.9 . . ?
H32A C32 H32B 106.7 . . ?
C28 C32 C33 121.6(4) . . ?
C28 C32 H32A 106.9 . . ?
C28 C32 H32B 106.9 . . ?
O00S C37 C36 117.5(3) . . ?
O00S C37 C33 119.8(3) . . ?
C33 C37 C36 122.6(3) . . ?
C99 C101 H10A 108.2 . . ?
C99 C101 H10B 108.2 . . ?
H10A C101 H10B 107.4 . . ?
C102 C101 C99 116.3(4) . . ?
C102 C101 H10A 108.2 . . ?
C102 C101 H10B 108.2 . . ?
C91 C86 H86 117.9 . . ?
C91 C86 C87 124.1(4) . . ?
C87 C86 H86 117.9 . . ?
C96 C95 C131 119.3(3) . . ?
C100 C95 C131 122.0(3) . . ?
C100 C95 C96 117.8(3) . . ?
C29 C30 C02N 119.3(4) . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 C02N 120.8(4) . . ?
C99 C98 H98 118.4 . . ?
C97 C98 C99 123.2(3) . . ?
C97 C98 H98 118.4 . . ?
C03B C02J C03I 117.9(4) . . ?
C03B C02J C112 122.1(3) . . ?
C03I C02J C112 119.7(4) . . ?
C81 C80 H80 118.6 . . ?
C81 C80 C79 122.9(3) . . ?
C79 C80 H80 118.6 . . ?
C97 C7 C135 105.3(3) . . ?
C6 C7 C97 115.0(4) . . ?
C6 C7 C59 110.7(4) . . ?
C6 C7 C135 109.8(3) . . ?
C59 C7 C97 107.8(3) . . ?
C59 C7 C135 107.9(4) . . ?
C01N C02M H02A 108.8 . . ?
C01N C02M H02B 108.8 . . ?
H02A C02M H02B 107.7 . . ?
C103 C02M C01N 113.7(3) . . ?
C103 C02M H02A 108.8 . . ?
C103 C02M H02B 108.8 . . ?
C30 C02N H02C 108.8 . . ?
C30 C02N H02D 108.8 . . ?
H02C C02N H02D 107.7 . . ?
C032 C02N C30 113.8(4) . . ?
C032 C02N H02C 108.8 . . ?
C032 C02N H02D 108.8 . . ?
C80 C79 C117 122.1(3) . . ?
C78 C79 C80 116.6(3) . . ?
C78 C79 C117 121.2(3) . . ?
O00N C118 C113 115.0(4) . . ?
C032 C118 O00N 119.0(3) . . ?
C032 C118 C113 126.0(4) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 C36 123.3(4) . . ?
C34 C35 H35 118.3 . . ?
C105 C103 C02M 118.6(4) . . ?
C104 C103 C02M 123.9(3) . . ?
C104 C103 C105 117.0(3) . . ?
C01F C73 H73 117.0 . . ?
C72 C73 C01F 126.0(4) . . ?
C72 C73 H73 117.0 . . ?
C88 C87 C75 120.8(4) . . ?
C86 C87 C88 116.8(4) . . ?
C86 C87 C75 122.3(4) . . ?
C107 C102 C101 122.3(3) . . ?
C104 C102 C101 123.4(3) . . ?
C104 C102 C107 114.1(4) . . ?
C118 C113 C112 125.4(3) . . ?
C118 C113 C114 114.4(4) . . ?
C114 C113 C112 120.2(3) . . ?
C36 C9 C10 114.6(3) . . ?
C36 C9 H9A 108.6 . . ?
C36 C9 H9B 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C03A C02X C038 123.3(3) . . ?
C03A C02X C03K 117.7(3) . . ?
C03K C02X C038 119.0(4) . . ?
C42 C41 H41 118.5 . . ?
C42 C41 C40 123.0(4) . . ?
C40 C41 H41 118.5 . . ?
H02E C02Z H02F 107.2 . . ?
C04B C02Z H02E 107.9 . . ?
C04B C02Z H02F 107.9 . . ?
C04C C02Z H02E 107.9 . . ?
C04C C02Z H02F 107.9 . . ?
C04C C02Z C04B 117.8(4) . . ?
C65 C030 C63 112.9(4) . . ?
C65 C030 C137 104.4(4) . . ?
C64 C030 C63 112.4(3) . . ?
C64 C030 C65 111.3(5) . . ?
C64 C030 C137 107.6(5) . . ?
C137 C030 C63 107.7(4) . . ?
C89 C031 C61 114.2(3) . . ?
C89 C031 H03A 108.7 . . ?
C89 C031 H03B 108.7 . . ?
C61 C031 H03A 108.7 . . ?
C61 C031 H03B 108.7 . . ?
H03A C031 H03B 107.6 . . ?
C118 C032 C02N 124.7(3) . . ?
C118 C032 C116 117.3(4) . . ?
C116 C032 C02N 117.9(4) . . ?
O00L C033 C01R 116.9(3) . . ?
C03W C033 O00L 119.7(3) . . ?
C03W C033 C01R 123.4(3) . . ?
C01N C034 H034 119.6 . . ?
C01N C034 C03Z 120.9(3) . . ?
C03Z C034 H034 119.5 . . ?
C70 C71 H71 118.0 . . ?
C70 C71 C72 124.1(4) . . ?
C72 C71 H71 118.0 . . ?
C29 C28 C32 121.6(4) . . ?
C27 C28 C29 119.4(4) . . ?
C27 C28 C32 118.3(4) . . ?
C83 C78 C79 122.7(3) . . ?
C83 C78 H78 118.7 . . ?
C79 C78 H78 118.7 . . ?
C42 C038 C02X 112.7(3) . . ?
C42 C038 H03C 109.1 . . ?
C42 C038 H03D 109.1 . . ?
C02X C038 H03C 109.1 . . ?
C02X C038 H03D 109.1 . . ?
H03C C038 H03D 107.8 . . ?
C73 C72 C71 114.2(4) . . ?
C73 C72 C74 124.3(4) . . ?
C71 C72 C74 121.1(4) . . ?
C01N C03A O00O 115.5(3) . . ?
C02X C03A O00O 122.8(3) . . ?
C02X C03A C01N 121.6(3) . . ?
C02J C03B O015 116.1(4) . . ?
C04C C03B O015 121.6(4) . . ?
C04C C03B C02J 122.2(3) . . ?
C38 C03C H03E 107.0 . . ?
C38 C03C H03F 107.0 . . ?
C70 C03C C38 121.1(4) . . ?
C70 C03C H03E 107.0 . . ?
C70 C03C H03F 107.0 . . ?
H03E C03C H03F 106.8 . . ?
C102 C107 H107 117.6 . . ?
C106 C107 C102 124.8(4) . . ?
C106 C107 H107 117.6 . . ?
C35 C34 C8 118.4(3) . . ?
C35 C34 C3 121.5(4) . . ?
C8 C34 C3 120.0(4) . . ?
C103 C105 H105 119.7 . . ?
C106 C105 C103 120.6(4) . . ?
C106 C105 H105 119.7 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C26 122.4(4) . . ?
C26 C31 H31 118.8 . . ?
C02J C03I H03I 119.5 . . ?
C03O C03I C02J 120.9(4) . . ?
C03O C03I H03I 119.5 . . ?
C047 C03J C03L 108.1(4) . . ?
C047 C03J C04J 109.7(4) . . ?
C047 C03J C058 111.6(5) . . ?
C04J C03J C03L 109.8(4) . . ?
C04J C03J C058 106.5(4) . . ?
C058 C03J C03L 111.1(3) . . ?
C02X C03K H03K 117.9 . . ?
C02X C03K C03Z 124.1(5) . . ?
C03Z C03K H03K 117.9 . . ?
C01H C03L C03J 126.5(4) . . ?
C01H C03L C044 116.4(4) . . ?
C044 C03L C03J 117.1(4) . . ?
O00Q C03N C04B 114.2(4) . . ?
C04D C03N O00Q 120.9(3) . . ?
C04D C03N C04B 124.9(3) . . ?
C03I C03O C03U 120.6(4) . . ?
C03I C03O C126 119.9(3) . . ?
C126 C03O C03U 118.9(4) . . ?
C33 C8 H8 119.2 . . ?
C34 C8 C33 121.5(4) . . ?
C34 C8 H8 119.2 . . ?
C31 C26 C27 117.7(4) . . ?
C31 C26 C23 122.2(4) . . ?
C27 C26 C23 120.0(4) . . ?
C107 C106 C105 118.5(3) . . ?
C107 C106 C108 123.5(4) . . ?
C105 C106 C108 117.9(4) . . ?
O00Z C104 C102 117.2(4) . . ?
C103 C104 O00Z 118.1(3) . . ?
C103 C104 C102 124.7(3) . . ?
C114 C115 C116 120.0(4) . . ?
C114 C115 C119 121.9(4) . . ?
C116 C115 C119 118.2(4) . . ?
C03O C03U C123 102.6(4) . . ?
C124 C03U C03O 113.9(4) . . ?
C124 C03U C123 97.3(6) . . ?
C124 C03U C125 124.3(5) . . ?
C125 C03U C03O 116.1(5) . . ?
C125 C03U C123 94.4(4) . . ?
C39 C40 C140 122.1(4) . . ?
C41 C40 C39 115.6(4) . . ?
C41 C40 C140 121.9(4) . . ?
C033 C03W C041 125.9(4) . . ?
C033 C03W C044 115.7(4) . . ?
C044 C03W C041 118.4(4) . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C034 C03Z C03K 116.4(4) . . ?
C034 C03Z C22 123.1(4) . . ?
C03K C03Z C22 120.5(5) . . ?
C85 C117 C79 112.1(4) . . ?
C85 C117 C94 108.1(5) . . ?
C94 C117 C79 110.9(4) . . ?
C93 C117 C79 106.6(5) . . ?
C93 C117 C85 110.2(4) . . ?
C93 C117 C94 108.9(5) . . ?
C03W C041 H04A 108.6 . . ?
C03W C041 H04B 108.6 . . ?
C03W C041 C55 114.5(4) . . ?
H04A C041 H04B 107.6 . . ?
C55 C041 H04A 108.6 . . ?
C55 C041 H04B 108.6 . . ?
C87 C75 C76 107.1(4) . . ?
C77 C75 C87 115.9(4) . . ?
C77 C75 C76 108.6(3) . . ?
C92 C75 C87 106.8(3) . . ?
C92 C75 C77 107.8(5) . . ?
C92 C75 C76 110.7(5) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C03L C044 C03W 122.6(4) . . ?
C03L C044 H044 118.7 . . ?
C03W C044 H044 118.7 . . ?
O00U C54 C53 121.0(4) . . ?
O00U C54 C55 123.0(4) . . ?
C55 C54 C53 115.7(5) . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C03J C047 H04C 109.5 . . ?
C03J C047 H04D 109.5 . . ?
C03J C047 H04E 109.5 . . ?
H04C C047 H04D 109.5 . . ?
H04C C047 H04E 109.5 . . ?
H04D C047 H04E 109.5 . . ?
C7 C59 H59A 109.5 . . ?
C7 C59 H59B 109.5 . . ?
C7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C03N C04B C02Z 122.2(3) . . ?
C111 C04B C02Z 123.9(4) . . ?
C111 C04B C03N 113.1(4) . . ?
C03B C04C C02Z 121.3(3) . . ?
C03B C04C C126 117.6(4) . . ?
C126 C04C C02Z 121.0(4) . . ?
C03N C04D C139 121.2(4) . . ?
C03N C04D C04V 122.3(3) . . ?
C139 C04D C04V 115.7(5) . . ?
C02J C112 H11A 108.7 . . ?
C02J C112 H11B 108.7 . . ?
C113 C112 C02J 114.4(4) . . ?
C113 C112 H11A 108.7 . . ?
C113 C112 H11B 108.7 . . ?
H11A C112 H11B 107.6 . . ?
C54 C53 C04V 118.2(4) . . ?
C52 C53 C54 118.0(4) . . ?
C52 C53 C04V 123.6(4) . . ?
C7 C135 H13C 109.5 . . ?
C7 C135 H13D 109.5 . . ?
C7 C135 H13E 109.5 . . ?
H13C C135 H13D 109.5 . . ?
H13C C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C113 C114 H114 118.3 . . ?
C115 C114 C113 123.3(4) . . ?
C115 C114 H114 118.3 . . ?
C032 C116 H116 120.5 . . ?
C115 C116 C032 119.0(4) . . ?
C115 C116 H116 120.5 . . ?
C03J C04J H04F 109.5 . . ?
C03J C04J H04G 109.5 . . ?
C03J C04J H04H 109.5 . . ?
H04F C04J H04G 109.5 . . ?
H04F C04J H04H 109.5 . . ?
H04G C04J H04H 109.5 . . ?
C03O C126 H126 119.5 . . ?
C04C C126 C03O 121.1(4) . . ?
C04C C126 H126 119.5 . . ?
C030 C65 H65A 109.5 . . ?
C030 C65 H65B 109.5 . . ?
C030 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C54 C55 C041 113.8(4) . . ?
C56 C55 C041 125.9(4) . . ?
C56 C55 C54 120.2(4) . . ?
C21 C22 C03Z 114.7(5) . . ?
C21 C22 C20 111.8(4) . . ?
C21 C22 C138 101.5(5) . . ?
C20 C22 C03Z 110.1(5) . . ?
C138 C22 C03Z 111.6(4) . . ?
C138 C22 C20 106.7(6) . . ?
C40 C140 C46 112.2(5) . . ?
C44 C140 C40 109.4(6) . . ?
C44 C140 C45 112.1(6) . . ?
C44 C140 C46 106.8(5) . . ?
C45 C140 C40 116.6(5) . . ?
C45 C140 C46 99.1(6) . . ?
C04D C139 H139 121.4 . . ?
C04D C139 C57 117.3(5) . . ?
C57 C139 H139 121.4 . . ?
C030 C64 H64A 109.5 . . ?
C030 C64 H64B 109.5 . . ?
C030 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C75 C92 H92A 109.5 . . ?
C75 C92 H92B 109.5 . . ?
C75 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C04D C04V C53 126.5(5) . . ?
C04D C04V H04I 105.7 . . ?
C04D C04V H04J 105.7 . . ?
C53 C04V H04I 105.7 . . ?
C53 C04V H04J 105.7 . . ?
H04I C04V H04J 106.1 . . ?
C106 C108 C132 112.1(4) . . ?
C109 C108 C106 111.0(5) . . ?
C109 C108 C110 112.3(5) . . ?
C109 C108 C132 111.9(6) . . ?
C110 C108 C106 112.0(5) . . ?
C110 C108 C132 96.9(5) . . ?
C72 C74 C5 109.4(4) . . ?
C134 C74 C72 116.4(4) . . ?
C134 C74 C5 110.1(5) . . ?
C134 C74 C66 106.5(5) . . ?
C66 C74 C72 109.2(4) . . ?
C66 C74 C5 104.5(4) . . ?
C108 C109 H10C 109.5 . . ?
C108 C109 H10D 109.5 . . ?
C108 C109 H10E 109.5 . . ?
H10C C109 H10D 109.5 . . ?
H10C C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C117 C85 H85A 109.5 . . ?
C117 C85 H85B 109.5 . . ?
C117 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C3 C34 113.3(4) . . ?
C4 C3 C2 100.6(5) . . ?
C1 C3 C34 108.2(4) . . ?
C1 C3 C4 116.2(5) . . ?
C1 C3 C2 112.1(5) . . ?
C2 C3 C34 106.0(5) . . ?
C117 C94 H94A 109.5 . . ?
C117 C94 H94B 109.5 . . ?
C117 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C56 C51 C50 117.8(4) . . ?
C56 C51 C52 115.5(5) . . ?
C52 C51 C50 126.6(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C26 C23 C24 117.3(4) . . ?
C26 C23 C136 112.7(4) . . ?
C136 C23 C24 99.7(5) . . ?
C25 C23 C26 112.3(6) . . ?
C25 C23 C24 114.5(5) . . ?
C25 C23 C136 97.9(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C74 C134 H13F 109.5 . . ?
C74 C134 H13G 109.5 . . ?
C74 C134 H13H 109.5 . . ?
H13F C134 H13G 109.5 . . ?
H13F C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C03J C058 H05A 109.5 . . ?
C03J C058 H05B 109.5 . . ?
C03J C058 H05C 109.5 . . ?
H05A C058 H05B 109.5 . . ?
H05A C058 H05C 109.5 . . ?
H05B C058 H05C 109.5 . . ?
C49 C50 C51 107.1(4) . . ?
C48 C50 C51 104.6(5) . . ?
C48 C50 C49 114.4(5) . . ?
C47 C50 C51 106.7(5) . . ?
C47 C50 C49 108.7(5) . . ?
C47 C50 C48 114.8(5) . . ?
C55 C56 C51 123.8(4) . . ?
C55 C56 H56 118.1 . . ?
C51 C56 H56 118.1 . . ?
C140 C44 H44A 109.5 . . ?
C140 C44 H44B 109.5 . . ?
C140 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C108 C110 H11C 109.5 . . ?
C108 C110 H11D 109.5 . . ?
C108 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C53 C52 C51 126.3(4) . . ?
C53 C52 H52 116.8 . . ?
C51 C52 H52 116.8 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C119 C121 H12A 109.5 . . ?
C119 C121 H12B 109.5 . . ?
C119 C121 H12C 109.5 . . ?
C04B C111 H111 117.8 . . ?
C57 C111 C04B 124.4(4) . . ?
C57 C111 H111 117.8 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.4 . . ?
C119 C120 H12D 108.1 . . ?
C119 C120 H12E 109.0 . . ?
C119 C120 H12F 111.4 . . ?
C115 C119 C122 107.8(5) . . ?
C121 C119 C115 113.0(4) . . ?
C121 C119 C122 103.6(4) . . ?
C120 C119 C115 107.9(4) . . ?
C120 C119 C121 108.5(6) . . ?
C120 C119 C122 116.3(6) . . ?
C117 C93 H93A 109.5 . . ?
C117 C93 H93B 109.5 . . ?
C117 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C030 C137 H13I 109.5 . . ?
C030 C137 H13J 109.5 . . ?
C030 C137 H13K 109.5 . . ?
H13I C137 H13J 109.5 . . ?
H13I C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C03U C124 H12G 109.5 . . ?
C03U C124 H12H 109.5 . . ?
C03U C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C139 C57 C128 121.4(5) . . ?
C111 C57 C139 118.9(4) . . ?
C111 C57 C128 119.6(4) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C03U C123 H12J 109.5 . . ?
C03U C123 H12K 109.5 . . ?
C03U C123 H12L 109.5 . . ?
H12J C123 H12K 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C03U C125 H12M 109.5 . . ?
C03U C125 H12N 109.5 . . ?
C03U C125 H12O 109.5 . . ?
H12M C125 H12N 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
H13L C130 H13M 109.5 . . ?
H13L C130 H13N 109.4 . . ?
H13M C130 H13N 109.5 . . ?
C128 C130 H13L 91.3 . . ?
C128 C130 H13M 124.0 . . ?
C128 C130 H13N 111.1 . . ?
C23 C136 H13O 109.5 . . ?
C23 C136 H13P 109.5 . . ?
C23 C136 H13Q 109.5 . . ?
H13O C136 H13P 109.5 . . ?
H13O C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C140 C45 H45A 109.5 . . ?
C140 C45 H45B 109.5 . . ?
C140 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C108 C132 H13R 105.0 . . ?
C108 C132 H13S 114.3 . . ?
C108 C132 H13T 109.0 . . ?
H13R C132 H13S 109.5 . . ?
H13R C132 H13T 109.5 . . ?
H13S C132 H13T 109.4 . . ?
C119 C122 H12P 104.3 . . ?
C119 C122 H12Q 110.9 . . ?
C119 C122 H12R 113.2 . . ?
H12P C122 H12Q 109.5 . . ?
H12P C122 H12R 109.4 . . ?
H12Q C122 H12R 109.4 . . ?
C130 C128 C57 99.4(3) . . ?
C130 C128 C127 111.3(4) . . ?
C127 C128 C57 115.7(5) . . ?
C129 C128 C57 113.0(4) . . ?
C129 C128 C130 108.1(6) . . ?
C129 C128 C127 108.8(6) . . ?
C140 C46 H46A 110.3 . . ?
C140 C46 H46B 110.4 . . ?
C140 C46 H46C 107.8 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C48 H48A 108.6 . . ?
C50 C48 H48B 109.8 . . ?
C50 C48 H48C 110.0 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.4 . . ?
H48B C48 H48C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C74 C5 H5A 109.5 . . ?
C74 C5 H5B 109.5 . . ?
C74 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C22 C138 H13U 109.5 . . ?
C22 C138 H13V 109.5 . . ?
C22 C138 H13W 109.5 . . ?
H13U C138 H13V 109.5 . . ?
H13U C138 H13W 109.5 . . ?
H13V C138 H13W 109.5 . . ?
C128 C127 H12S 109.5 . . ?
C128 C127 H12T 109.5 . . ?
C128 C127 H12U 109.5 . . ?
H12S C127 H12T 109.5 . . ?
H12S C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?
C74 C66 H66A 109.5 . . ?
C74 C66 H66B 109.5 . . ?
C74 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C128 C129 H12V 112.3 . . ?
C128 C129 H12W 121.4 . . ?
C128 C129 H12X 93.3 . . ?
H12V C129 H12W 109.5 . . ?
H12V C129 H12X 109.4 . . ?
H12W C129 H12X 109.5 . . ?
C50 C47 H47A 109.5 . . ?
C50 C47 H47B 109.5 . . ?
C50 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Ti7 O6 Ti6 88.3(3) . . ?
Ti2 O7 Ti3 83.41(18) . . ?
H8A O8 H8B 109.5 . . ?
H9C O9 H9D 109.4 . . ?
H11F O11 H11G 104.5 . . ?
H10F O10 H10G 104.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti5 Ti6 O00Z C104 113.0(4) . . . . ?
Ti5 O0C C014 O0A 178.1(2) . . . . ?
Ti5 O0C C014 C016 -0.1(3) . . . . ?
Ti5 O0E C43 C42 -96.1(4) . . . . ?
Ti5 O0E C43 C38 80.8(4) . . . . ?
Ti5 O0G C016 O0D -176.5(2) . . . . ?
Ti5 O0G C016 C014 4.2(3) . . . . ?
Ti5 O00O C03A C01N -105.8(3) . . . . ?
Ti5 O00O C03A C02X 70.5(4) . . . . ?
Ti5 O00R C69 C01F -117.2(3) . . . . ?
Ti5 O00R C69 C70 69.1(5) . . . . ?
Ti8 Ti7 O011 C60 114.7(4) . . . . ?
Ti8 O09 C00X O09 176.78(13) . . . 2_656 ?
Ti8 O09 C00X C133 -3.22(13) . . . . ?
Ti8 O1 C133 O1 -173.29(13) 2_656 . . 2_656 ?
Ti8 O1 C133 C00X 6.71(13) 2_656 . . . ?
Ti8 O0F C90 C89 -102.7(3) . . . . ?
Ti8 O0F C90 C91 77.5(4) . . . . ?
Ti8 O00J C82 C83 -98.9(4) . . . . ?
Ti8 O00J C82 C81 78.2(4) . . . . ?
Ti8 O00M C100 C99 -115.9(3) . . . . ?
Ti8 O00M C100 C95 65.1(5) . . . . ?
Ti1 Ti2 O015 C03B 119.5(4) . . . . ?
Ti1 O0H C012 O0H 174.18(14) . . . 2_656 ?
Ti1 O0H C012 C013 -5.82(14) . . . . ?
Ti1 O00I C29 C30 -96.9(4) . . . . ?
Ti1 O00I C29 C28 77.3(4) . . . . ?
Ti1 O00K C013 O00K -175.53(14) 2_656 . . 2_656 ?
Ti1 O00K C013 C012 4.47(14) 2_656 . . . ?
Ti1 O00N C118 C113 -102.7(3) . . . . ?
Ti1 O00N C118 C032 78.2(4) . . . . ?
Ti1 O00S C37 C36 -114.0(4) . . . . ?
Ti1 O00S C37 C33 68.9(5) . . . . ?
Ti4 Ti3 O00Y C15 111.8(4) . . . . ?
Ti4 O0A C014 O0C 179.8(2) . . . . ?
Ti4 O0A C014 C016 -2.0(3) . . . . ?
Ti4 O0D C016 O0G -176.3(2) . . . . ?
Ti4 O0D C016 C014 3.0(3) . . . . ?
Ti4 O00L C033 C01R -105.7(3) . . . . ?
Ti4 O00L C033 C03W 76.1(4) . . . . ?
Ti4 O00Q C03N C04B -115.9(4) . . . . ?
Ti4 O00Q C03N C04D 67.2(6) . . . . ?
Ti4 O00U C54 C53 77.8(4) . . . . ?
Ti4 O00U C54 C55 -96.5(5) . . . . ?
Ti7 Ti8 O00J C82 119.8(2) . . . . ?
Ti7 Ti8 O00M C100 92.0(3) . . . . ?
Ti7 Ti8 O00T Ti6 133.1(3) . . . . ?
Ti7 Ti6 O00Z C104 -168.2(3) . . . . ?
Ti7 O0F C90 C89 82.3(4) . . . . ?
Ti7 O0F C90 C91 -97.5(3) . . . . ?
Ti7 O011 C60 C61 -81.3(5) . . . . ?
Ti7 O011 C60 C68 104.0(5) . . . . ?
Ti6 Ti5 O0E C43 117.7(3) . . . . ?
Ti6 Ti5 O00P Ti7 141.0(4) . . . . ?
Ti6 Ti5 O00R C69 92.9(3) . . . . ?
Ti6 Ti7 O011 C60 -168.7(3) . . . . ?
Ti6 O00O C03A C01N 84.1(4) . . . . ?
Ti6 O00O C03A C02X -99.5(4) . . . . ?
Ti6 O00Z C104 C103 -75.7(5) . . . . ?
Ti6 O00Z C104 C102 105.8(5) . . . . ?
Ti2 Ti1 O00I C29 122.5(3) . . . . ?
Ti2 Ti1 O00S C37 86.0(4) . . . . ?
Ti2 Ti1 O00V Ti3 135.9(3) . . . . ?
Ti2 Ti3 O00Y C15 -170.3(4) . . . . ?
Ti2 O00N C118 C113 81.2(4) . . . . ?
Ti2 O00N C118 C032 -97.9(4) . . . . ?
Ti2 O015 C03B C02J -84.0(6) . . . . ?
Ti2 O015 C03B C04C 99.3(5) . . . . ?
Ti3 Ti4 O00Q C03N 91.0(4) . . . . ?
Ti3 Ti4 O00U C54 121.2(3) . . . . ?
Ti3 Ti4 O00W Ti2 136.5(4) . . . . ?
Ti3 Ti2 O015 C03B -164.9(4) . . . . ?
Ti3 O00L C033 C01R 79.9(4) . . . . ?
Ti3 O00L C033 C03W -98.4(4) . . . . ?
Ti3 O00Y C15 C14 -78.1(5) . . . . ?
Ti3 O00Y C15 C10 105.4(5) . . . . ?
O09 Ti8 O00J C82 0.5(3) . . . . ?
O09 Ti8 O00M C100 -110.0(3) . . . . ?
O09 Ti8 O00T Ti7 34.5(3) . . . . ?
O09 Ti8 O00T Ti6 167.61(18) . . . . ?
O09 C00X C133 O1 -2.41(13) 2_656 . . . ?
O09 C00X C133 O1 177.59(13) 2_656 . . 2_656 ?
O09 C00X C133 O1 -2.41(13) . . . 2_656 ?
O09 C00X C133 O1 177.59(13) . . . . ?
O0A Ti4 O00Q C03N -111.5(4) . . . . ?
O0A Ti4 O00U C54 1.5(3) . . . . ?
O0A Ti4 O00W Ti2 167.2(2) . . . . ?
O0A Ti4 O00W Ti3 30.7(4) . . . . ?
O0A C014 C016 O0D -0.7(3) . . . . ?
O0A C014 C016 O0G 178.6(2) . . . . ?
O1 Ti8 O00J C82 -8.9(5) 2_656 . . . ?
O1 Ti8 O00M C100 174.4(3) 2_656 . . . ?
O1 Ti8 O00T Ti7 88.33(12) 2_656 . . . ?
O1 Ti8 O00T Ti6 -138.5(3) 2_656 . . . ?
O0C Ti5 O0E C43 -1.7(3) . . . . ?
O0C Ti5 O00P Ti7 171.83(19) . . . . ?
O0C Ti5 O00P Ti6 30.8(3) . . . . ?
O0C Ti5 O00R C69 -111.8(3) . . . . ?
O0C C014 C016 O0D 177.8(2) . . . . ?
O0C C014 C016 O0G -2.8(3) . . . . ?
O0D Ti4 O00Q C03N 171.7(4) . . . . ?
O0D Ti4 O00U C54 -8.2(6) . . . . ?
O0D Ti4 O00W Ti2 -136.8(3) . . . . ?
O0D Ti4 O00W Ti3 86.71(12) . . . . ?
O0E Ti5 O00P Ti7 48.1(3) . . . . ?
O0E Ti5 O00P Ti6 -92.97(12) . . . . ?
O0E Ti5 O00R C69 -22.4(3) . . . . ?
O0E C43 C42 C41 179.5(3) . . . . ?
O0E C43 C42 C038 4.7(5) . . . . ?
O0E C43 C38 C39 179.6(3) . . . . ?
O0E C43 C38 C03C -10.8(5) . . . . ?
O0F Ti8 O00J C82 84.1(3) . . . . ?
O0F Ti8 O00T Ti7 -2.71(11) . . . . ?
O0F Ti8 O00T Ti6 130.4(3) . . . . ?
O0F Ti7 O011 C60 75.8(4) . . . . ?
O0F C90 C89 C88 -177.2(3) . . . . ?
O0F C90 C89 C031 0.4(5) . . . . ?
O0F C90 C91 C84 -1.8(5) . . . . ?
O0F C90 C91 C86 -180.0(3) . . . . ?
O0G Ti5 O0E C43 -12.4(5) . . . . ?
O0G Ti5 O00P Ti7 -134.0(3) . . . . ?
O0G Ti5 O00P Ti6 84.93(11) . . . . ?
O0G Ti5 O00R C69 171.3(3) . . . . ?
O0H Ti1 O00I C29 1.8(3) . . . . ?
O0H Ti1 O00S C37 -116.2(3) . . . . ?
O0H Ti1 O00V Ti2 36.7(3) . . . . ?
O0H Ti1 O00V Ti3 172.65(19) . . . . ?
O0H C012 C013 O00K -179.12(13) 2_656 . . 2_656 ?
O0H C012 C013 O00K -179.11(13) . . . . ?
O0H C012 C013 O00K 0.89(13) 2_656 . . . ?
O0H C012 C013 O00K 0.88(13) . . . 2_656 ?
O00I Ti1 O00S C37 -25.8(3) . . . . ?
O00I Ti1 O00V Ti2 -87.82(12) . . . . ?
O00I Ti1 O00V Ti3 48.1(3) . . . . ?
O00I C29 C30 C02N 3.8(6) . . . . ?
O00I C29 C30 C31 -177.2(4) . . . . ?
O00I C29 C28 C32 -10.2(6) . . . . ?
O00I C29 C28 C27 179.7(4) . . . . ?
O00J Ti8 O00M C100 -21.2(3) . . . . ?
O00J Ti8 O00T Ti7 -88.93(12) . . . . ?
O00J Ti8 O00T Ti6 44.2(3) . . . . ?
O00J C82 C83 C84 6.1(6) . . . . ?
O00J C82 C83 C78 179.5(4) . . . . ?
O00J C82 C81 C131 -12.3(6) . . . . ?
O00J C82 C81 C80 -180.0(4) . . . . ?
O00K Ti1 O00I C29 -3.0(6) 2_656 . . . ?
O00K Ti1 O00S C37 167.6(3) 2_656 . . . ?
O00K Ti1 O00V Ti2 88.79(12) 2_656 . . . ?
O00K Ti1 O00V Ti3 -135.3(3) 2_656 . . . ?
O00L Ti4 O00U C54 84.9(3) . . . . ?
O00L Ti4 O00W Ti2 133.3(3) . . . . ?
O00L Ti4 O00W Ti3 -3.17(12) . . . . ?
O00L Ti3 O00Y C15 72.8(4) . . . . ?
O00L C033 C03W C041 -3.1(6) . . . . ?
O00L C033 C03W C044 177.9(3) . . . . ?
O00M Ti8 O00J C82 -93.5(3) . . . . ?
O00M Ti8 O00T Ti7 173.83(12) . . . . ?
O00M Ti8 O00T Ti6 -53.0(3) . . . . ?
O00M C100 C95 C131 10.7(6) . . . . ?
O00M C100 C95 C96 179.2(3) . . . . ?
O00N Ti1 O00I C29 86.0(3) . . . . ?
O00N Ti1 O00V Ti2 -1.74(11) . . . . ?
O00N Ti1 O00V Ti3 134.2(3) . . . . ?
O00N Ti2 O015 C03B 80.6(4) . . . . ?
O00N C118 C113 C112 -1.6(6) . . . . ?
O00N C118 C113 C114 179.4(3) . . . . ?
O00N C118 C032 C02N -1.2(6) . . . . ?
O00N C118 C032 C116 -179.0(3) . . . . ?
O00O Ti5 O0E C43 81.3(3) . . . . ?
O00O Ti5 O00P Ti7 136.0(3) . . . . ?
O00O Ti5 O00P Ti6 -5.02(11) . . . . ?
O00O Ti6 O00Z C104 74.0(4) . . . . ?
O00P Ti5 O0E C43 158.7(3) . . . . ?
O00P Ti5 O00R C69 83.2(3) . . . . ?
O00P Ti7 O011 C60 -133.0(4) . . . . ?
O00P Ti6 O00Z C104 147.9(4) . . . . ?
O00Q Ti4 O00U C54 -93.2(3) . . . . ?
O00Q Ti4 O00W Ti2 -51.4(3) . . . . ?
O00Q Ti4 O00W Ti3 172.11(13) . . . . ?
O00Q C03N C04B C02Z -7.2(6) . . . . ?
O00Q C03N C04B C111 -177.2(3) . . . . ?
O00Q C03N C04D C139 176.6(4) . . . . ?
O00Q C03N C04D C04V 7.2(7) . . . . ?
O00R Ti5 O0E C43 -95.9(3) . . . . ?
O00R Ti5 O00P Ti7 -47.9(3) . . . . ?
O00R Ti5 O00P Ti6 171.03(11) . . . . ?
O00R C69 C70 C71 -178.0(4) . . . . ?
O00R C69 C70 C03C 6.2(6) . . . . ?
O00S Ti1 O00I C29 -91.5(3) . . . . ?
O00S Ti1 O00V Ti2 174.18(12) . . . . ?
O00S Ti1 O00V Ti3 -49.9(3) . . . . ?
O00T Ti8 O00J C82 160.9(2) . . . . ?
O00T Ti8 O00M C100 85.2(3) . . . . ?
O00T Ti7 O011 C60 149.3(4) . . . . ?
O00T Ti6 O00Z C104 -134.2(4) . . . . ?
O00U Ti4 O00Q C03N -22.1(4) . . . . ?
O00U Ti4 O00W Ti2 45.5(3) . . . . ?
O00U Ti4 O00W Ti3 -91.02(13) . . . . ?
O00U C54 C53 C04V -7.6(6) . . . . ?
O00U C54 C53 C52 178.3(4) . . . . ?
O00U C54 C55 C041 3.1(6) . . . . ?
O00U C54 C55 C56 -179.9(4) . . . . ?
O00V Ti1 O00I C29 162.2(3) . . . . ?
O00V Ti1 O00S C37 79.8(3) . . . . ?
O00V Ti2 O015 C03B 153.7(4) . . . . ?
O00V Ti3 O00Y C15 -135.9(4) . . . . ?
O00W Ti4 O00Q C03N 82.6(4) . . . . ?
O00W Ti4 O00U C54 162.2(3) . . . . ?
O00W Ti2 O015 C03B -127.7(4) . . . . ?
O00W Ti3 O00Y C15 146.6(4) . . . . ?
O011 C60 C68 C67 -0.3(6) . . . . ?
O011 C60 C68 C58 170.9(4) . . . . ?
O015 C03B C04C C02Z -2.4(7) . . . . ?
O015 C03B C04C C126 175.8(4) . . . . ?
C017 C14 C13 C12 179.3(4) . . . . ?
C017 C14 C15 O00Y 2.7(5) . . . . ?
C017 C14 C15 C10 179.3(3) . . . . ?
C017 C01R C033 O00L 3.2(5) . . . . ?
C017 C01R C033 C03W -178.7(4) . . . . ?
C67 C01F C69 O00R -6.2(5) . . . . ?
C67 C01F C69 C70 167.8(4) . . . . ?
C67 C01F C73 C72 -172.8(5) . . . . ?
C90 C89 C88 C87 -5.1(5) . . . . ?
C90 C89 C031 C61 -99.3(3) . . . . ?
C90 C91 C84 C83 -93.5(4) . . . . ?
C90 C91 C86 C87 -0.9(6) . . . . ?
C12 C11 C10 C15 0.4(6) . . . . ?
C12 C11 C10 C9 176.4(4) . . . . ?
C82 C83 C84 C91 88.3(5) . . . . ?
C82 C83 C78 C79 0.6(7) . . . . ?
C82 C81 C131 C95 58.9(5) . . . . ?
C82 C81 C80 C79 0.4(6) . . . . ?
C36 C35 C34 C8 0.2(8) . . . . ?
C36 C35 C34 C3 177.6(5) . . . . ?
C83 C82 C81 C131 164.7(4) . . . . ?
C83 C82 C81 C80 -3.0(6) . . . . ?
C11 C12 C13 C14 2.2(6) . . . . ?
C11 C12 C16 C19 -47.7(6) . . . . ?
C11 C12 C16 C18 -173.6(4) . . . . ?
C11 C12 C16 C17 67.8(5) . . . . ?
C11 C10 C15 O00Y 177.0(3) . . . . ?
C11 C10 C15 C14 0.5(6) . . . . ?
C11 C10 C9 C36 85.2(4) . . . . ?
C01F C67 C68 C60 -98.8(4) . . . . ?
C01F C67 C68 C58 90.2(5) . . . . ?
C01F C69 C70 C71 8.6(6) . . . . ?
C01F C69 C70 C03C -167.2(4) . . . . ?
C01F C73 C72 C71 1.3(8) . . . . ?
C01F C73 C72 C74 174.5(5) . . . . ?
C14 C017 C01R C01H 78.9(4) . . . . ?
C14 C017 C01R C033 -102.8(4) . . . . ?
C01H C01R C033 O00L -178.5(3) . . . . ?
C01H C01R C033 C03W -0.4(5) . . . . ?
C01H C03L C044 C03W -0.5(6) . . . . ?
C89 C90 C91 C84 178.4(3) . . . . ?
C89 C90 C91 C86 0.2(5) . . . . ?
C89 C88 C87 C86 4.5(6) . . . . ?
C89 C88 C87 C75 -179.4(4) . . . . ?
C91 C90 C89 C88 2.6(5) . . . . ?
C91 C90 C89 C031 -179.8(3) . . . . ?
C91 C86 C87 C88 -1.3(6) . . . . ?
C91 C86 C87 C75 -177.4(4) . . . . ?
C84 C83 C78 C79 174.0(4) . . . . ?
C84 C91 C86 C87 -179.2(4) . . . . ?
C13 C12 C11 C10 -1.8(6) . . . . ?
C13 C12 C16 C19 134.5(5) . . . . ?
C13 C12 C16 C18 8.5(6) . . . . ?
C13 C12 C16 C17 -110.1(5) . . . . ?
C13 C14 C15 O00Y -176.6(3) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C99 C100 C95 C131 -168.2(4) . . . . ?
C99 C100 C95 C96 0.2(6) . . . . ?
C99 C101 C102 C107 82.6(5) . . . . ?
C99 C101 C102 C104 -103.1(4) . . . . ?
C01N C02M C103 C105 -95.3(4) . . . . ?
C01N C02M C103 C104 92.7(5) . . . . ?
C01N C034 C03Z C03K 0.7(6) . . . . ?
C01N C034 C03Z C22 -176.7(4) . . . . ?
C43 C42 C41 C40 3.5(6) . . . . ?
C43 C42 C038 C02X 90.7(4) . . . . ?
C43 C38 C39 C40 -1.6(6) . . . . ?
C43 C38 C03C C70 59.2(5) . . . . ?
C81 C82 C83 C84 -171.0(4) . . . . ?
C81 C82 C83 C78 2.5(6) . . . . ?
C81 C131 C95 C96 92.9(4) . . . . ?
C81 C131 C95 C100 -98.8(4) . . . . ?
C81 C80 C79 C78 2.4(6) . . . . ?
C81 C80 C79 C117 177.7(4) . . . . ?
C61 C62 C63 C58 4.5(6) . . . . ?
C61 C62 C63 C030 -178.7(4) . . . . ?
C61 C60 C68 C67 -174.9(4) . . . . ?
C61 C60 C68 C58 -3.7(6) . . . . ?
C01R C017 C14 C13 -92.7(4) . . . . ?
C01R C017 C14 C15 88.0(4) . . . . ?
C01R C01H C03L C03J -179.8(4) . . . . ?
C01R C01H C03L C044 -0.1(6) . . . . ?
C01R C033 C03W C041 178.8(4) . . . . ?
C01R C033 C03W C044 -0.2(6) . . . . ?
C62 C61 C60 O011 -171.0(4) . . . . ?
C62 C61 C60 C68 3.7(6) . . . . ?
C62 C61 C031 C89 -96.1(4) . . . . ?
C62 C63 C58 C68 -4.6(6) . . . . ?
C62 C63 C030 C65 -173.6(4) . . . . ?
C62 C63 C030 C64 -46.7(7) . . . . ?
C62 C63 C030 C137 71.7(6) . . . . ?
C88 C89 C031 C61 78.2(5) . . . . ?
C88 C87 C75 C77 0.8(6) . . . . ?
C88 C87 C75 C92 120.9(5) . . . . ?
C88 C87 C75 C76 -120.6(4) . . . . ?
C63 C58 C68 C67 175.7(4) . . . . ?
C63 C58 C68 C60 4.3(6) . . . . ?
C60 C61 C62 C63 -4.0(6) . . . . ?
C60 C61 C031 C89 88.5(4) . . . . ?
C131 C81 C80 C79 -167.5(4) . . . . ?
C29 C30 C02N C032 88.5(5) . . . . ?
C29 C30 C31 C26 -6.2(8) . . . . ?
C29 C28 C27 C26 1.5(7) . . . . ?
C69 C01F C73 C72 4.5(7) . . . . ?
C69 C70 C71 C72 -2.3(7) . . . . ?
C69 C70 C03C C38 -98.7(5) . . . . ?
C96 C97 C98 C99 -2.2(6) . . . . ?
C96 C97 C7 C6 -177.5(4) . . . . ?
C96 C97 C7 C59 -53.5(6) . . . . ?
C96 C97 C7 C135 61.6(5) . . . . ?
C16 C12 C11 C10 -179.7(4) . . . . ?
C16 C12 C13 C14 -179.9(4) . . . . ?
C97 C96 C95 C131 167.9(4) . . . . ?
C97 C96 C95 C100 -0.8(6) . . . . ?
C58 C63 C030 C65 3.1(6) . . . . ?
C58 C63 C030 C64 130.1(5) . . . . ?
C58 C63 C030 C137 -111.6(5) . . . . ?
C100 C99 C101 C102 140.8(4) . . . . ?
C100 C99 C98 C97 1.7(6) . . . . ?
C42 C43 C38 C39 -3.4(6) . . . . ?
C42 C43 C38 C03C 166.2(3) . . . . ?
C42 C41 C40 C39 -8.1(7) . . . . ?
C42 C41 C40 C140 178.4(4) . . . . ?
C38 C43 C42 C41 2.6(6) . . . . ?
C38 C43 C42 C038 -172.2(3) . . . . ?
C38 C39 C40 C41 7.2(6) . . . . ?
C38 C39 C40 C140 -179.4(4) . . . . ?
C15 C14 C13 C12 -1.3(6) . . . . ?
C15 C10 C9 C36 -98.8(4) . . . . ?
C70 C71 C72 C73 -2.6(8) . . . . ?
C70 C71 C72 C74 -176.1(5) . . . . ?
C33 C32 C28 C29 53.6(5) . . . . ?
C33 C32 C28 C27 -136.2(4) . . . . ?
C39 C38 C03C C70 -131.4(4) . . . . ?
C39 C40 C140 C44 -51.6(6) . . . . ?
C39 C40 C140 C45 179.9(5) . . . . ?
C39 C40 C140 C46 66.7(7) . . . . ?
C68 C67 C01F C69 140.3(3) . . . . ?
C68 C67 C01F C73 -42.6(5) . . . . ?
C32 C33 C37 O00S 10.1(6) . . . . ?
C32 C33 C37 C36 -166.9(4) . . . . ?
C32 C33 C8 C34 168.7(5) . . . . ?
C32 C28 C27 C26 -169.0(4) . . . . ?
C37 C36 C35 C34 1.1(7) . . . . ?
C37 C36 C9 C10 144.4(4) . . . . ?
C37 C33 C32 C28 -96.4(5) . . . . ?
C37 C33 C8 C34 -3.7(7) . . . . ?
C101 C99 C100 O00M -6.7(5) . . . . ?
C101 C99 C100 C95 172.3(4) . . . . ?
C101 C99 C98 C97 -171.0(4) . . . . ?
C101 C102 C107 C106 177.3(4) . . . . ?
C101 C102 C104 O00Z 1.9(6) . . . . ?
C101 C102 C104 C103 -176.4(4) . . . . ?
C86 C91 C84 C83 84.7(4) . . . . ?
C86 C87 C75 C77 176.7(4) . . . . ?
C86 C87 C75 C92 -63.2(6) . . . . ?
C86 C87 C75 C76 55.4(5) . . . . ?
C95 C96 C97 C98 1.8(6) . . . . ?
C95 C96 C97 C7 -178.8(4) . . . . ?
C30 C29 C28 C32 163.9(4) . . . . ?
C30 C29 C28 C27 -6.2(6) . . . . ?
C30 C02N C032 C118 -93.7(5) . . . . ?
C30 C02N C032 C116 84.1(4) . . . . ?
C30 C31 C26 C27 1.5(8) . . . . ?
C30 C31 C26 C23 -173.6(5) . . . . ?
C98 C99 C100 O00M -179.6(3) . . . . ?
C98 C99 C100 C95 -0.6(6) . . . . ?
C98 C99 C101 C102 -46.8(5) . . . . ?
C98 C97 C7 C6 1.9(6) . . . . ?
C98 C97 C7 C59 125.9(4) . . . . ?
C98 C97 C7 C135 -119.0(4) . . . . ?
C02J C03B C04C C02Z -178.9(4) . . . . ?
C02J C03B C04C C126 -0.7(7) . . . . ?
C02J C03I C03O C03U 178.2(5) . . . . ?
C02J C03I C03O C126 7.2(8) . . . . ?
C80 C81 C131 C95 -133.7(4) . . . . ?
C80 C79 C78 C83 -3.0(7) . . . . ?
C80 C79 C117 C85 -6.5(7) . . . . ?
C80 C79 C117 C94 -127.4(5) . . . . ?
C80 C79 C117 C93 114.3(5) . . . . ?
C7 C97 C98 C99 178.4(4) . . . . ?
C02M C01N C034 C03Z 179.7(4) . . . . ?
C02M C01N C03A O00O -2.7(5) . . . . ?
C02M C01N C03A C02X -179.1(3) . . . . ?
C02M C103 C105 C106 -177.2(4) . . . . ?
C02M C103 C104 O00Z -3.4(6) . . . . ?
C02M C103 C104 C102 175.0(4) . . . . ?
C02N C30 C31 C26 172.7(5) . . . . ?
C02N C032 C116 C115 -179.8(4) . . . . ?
C118 C113 C112 C02J -97.0(4) . . . . ?
C118 C113 C114 C115 1.1(6) . . . . ?
C118 C032 C116 C115 -1.8(6) . . . . ?
C35 C36 C37 O00S 179.0(4) . . . . ?
C35 C36 C37 C33 -4.0(7) . . . . ?
C35 C36 C9 C10 -42.5(5) . . . . ?
C35 C34 C8 C33 1.1(8) . . . . ?
C35 C34 C3 C4 -1.2(8) . . . . ?
C35 C34 C3 C1 129.1(6) . . . . ?
C35 C34 C3 C2 -110.5(6) . . . . ?
C103 C105 C106 C107 5.5(7) . . . . ?
C103 C105 C106 C108 -175.8(4) . . . . ?
C73 C01F C69 O00R 176.5(3) . . . . ?
C73 C01F C69 C70 -9.6(6) . . . . ?
C73 C72 C74 C134 164.1(6) . . . . ?
C73 C72 C74 C5 -70.3(7) . . . . ?
C73 C72 C74 C66 43.5(7) . . . . ?
C102 C107 C106 C105 -4.5(7) . . . . ?
C102 C107 C106 C108 176.9(5) . . . . ?
C113 C118 C032 C02N 179.8(4) . . . . ?
C113 C118 C032 C116 2.0(6) . . . . ?
C9 C36 C37 O00S -7.5(6) . . . . ?
C9 C36 C37 C33 169.6(4) . . . . ?
C9 C36 C35 C34 -172.2(5) . . . . ?
C9 C10 C15 O00Y 1.0(6) . . . . ?
C9 C10 C15 C14 -175.5(3) . . . . ?
C02X C03K C03Z C034 -0.3(6) . . . . ?
C02X C03K C03Z C22 177.2(4) . . . . ?
C41 C42 C038 C02X -83.9(5) . . . . ?
C41 C40 C140 C44 121.4(5) . . . . ?
C41 C40 C140 C45 -7.0(8) . . . . ?
C41 C40 C140 C46 -120.2(5) . . . . ?
C02Z C04B C111 C57 -166.7(5) . . . . ?
C02Z C04C C126 C03O -178.5(5) . . . . ?
C030 C63 C58 C68 178.5(4) . . . . ?
C031 C89 C88 C87 177.3(3) . . . . ?
C031 C61 C62 C63 -179.5(4) . . . . ?
C031 C61 C60 O011 4.4(6) . . . . ?
C031 C61 C60 C68 179.0(4) . . . . ?
C032 C118 C113 C112 177.4(4) . . . . ?
C032 C118 C113 C114 -1.6(6) . . . . ?
C033 C03W C041 C55 -93.2(6) . . . . ?
C033 C03W C044 C03L 0.6(6) . . . . ?
C034 C01N C02M C103 82.6(4) . . . . ?
C034 C01N C03A O00O 178.8(3) . . . . ?
C034 C01N C03A C02X 2.4(5) . . . . ?
C034 C03Z C22 C21 3.8(7) . . . . ?
C034 C03Z C22 C20 -123.3(5) . . . . ?
C034 C03Z C22 C138 118.4(6) . . . . ?
C71 C70 C03C C38 85.6(5) . . . . ?
C71 C72 C74 C134 -23.1(8) . . . . ?
C71 C72 C74 C5 102.5(7) . . . . ?
C71 C72 C74 C66 -143.6(5) . . . . ?
C28 C29 C30 C02N -170.4(4) . . . . ?
C28 C29 C30 C31 8.6(6) . . . . ?
C78 C83 C84 C91 -84.9(5) . . . . ?
C78 C79 C117 C85 168.6(5) . . . . ?
C78 C79 C117 C94 47.7(7) . . . . ?
C78 C79 C117 C93 -70.7(5) . . . . ?
C038 C42 C41 C40 178.0(4) . . . . ?
C038 C02X C03A O00O 0.7(6) . . . . ?
C038 C02X C03A C01N 176.8(3) . . . . ?
C038 C02X C03K C03Z -177.9(4) . . . . ?
C03A C01N C02M C103 -95.9(4) . . . . ?
C03A C01N C034 C03Z -1.7(6) . . . . ?
C03A C02X C038 C42 -96.1(5) . . . . ?
C03A C02X C03K C03Z 1.0(6) . . . . ?
C03B C02J C03I C03O -4.5(7) . . . . ?
C03B C02J C112 C113 92.1(5) . . . . ?
C03B C04C C126 C03O 3.3(7) . . . . ?
C03C C38 C39 C40 -171.2(4) . . . . ?
C03C C70 C71 C72 173.4(5) . . . . ?
C107 C102 C104 O00Z 176.7(4) . . . . ?
C107 C102 C104 C103 -1.7(6) . . . . ?
C107 C106 C108 C109 101.2(6) . . . . ?
C107 C106 C108 C110 -25.2(7) . . . . ?
C107 C106 C108 C132 -132.8(6) . . . . ?
C105 C103 C104 O00Z -175.5(4) . . . . ?
C105 C103 C104 C102 2.9(6) . . . . ?
C105 C106 C108 C109 -77.4(6) . . . . ?
C105 C106 C108 C110 156.2(5) . . . . ?
C105 C106 C108 C132 48.6(7) . . . . ?
C31 C30 C02N C032 -90.5(5) . . . . ?
C31 C26 C27 C28 0.9(7) . . . . ?
C31 C26 C23 C24 167.9(6) . . . . ?
C31 C26 C23 C136 53.0(8) . . . . ?
C31 C26 C23 C25 -56.5(7) . . . . ?
C03I C02J C03B O015 -175.4(4) . . . . ?
C03I C02J C03B C04C 1.3(7) . . . . ?
C03I C02J C112 C113 -93.3(5) . . . . ?
C03I C03O C03U C124 -30.6(8) . . . . ?
C03I C03O C03U C123 73.5(6) . . . . ?
C03I C03O C03U C125 174.8(5) . . . . ?
C03I C03O C126 C04C -6.6(8) . . . . ?
C03J C03L C044 C03W 179.2(4) . . . . ?
C03K C02X C038 C42 82.6(5) . . . . ?
C03K C02X C03A O00O -178.1(3) . . . . ?
C03K C02X C03A C01N -2.0(5) . . . . ?
C03K C03Z C22 C21 -173.5(5) . . . . ?
C03K C03Z C22 C20 59.4(6) . . . . ?
C03K C03Z C22 C138 -58.9(6) . . . . ?
C03L C01H C01R C017 178.8(4) . . . . ?
C03L C01H C01R C033 0.5(6) . . . . ?
C03N C04B C111 C57 3.1(6) . . . . ?
C03N C04D C139 C57 -2.0(8) . . . . ?
C03N C04D C04V C53 -96.6(6) . . . . ?
C8 C33 C32 C28 91.7(5) . . . . ?
C8 C33 C37 O00S -177.9(4) . . . . ?
C8 C33 C37 C36 5.2(7) . . . . ?
C8 C34 C3 C4 176.2(6) . . . . ?
C8 C34 C3 C1 -53.6(7) . . . . ?
C8 C34 C3 C2 66.8(7) . . . . ?
C104 C103 C105 C106 -4.7(6) . . . . ?
C104 C102 C107 C106 2.5(7) . . . . ?
C03U C03O C126 C04C -177.8(5) . . . . ?
C03W C041 C55 C54 88.9(5) . . . . ?
C03W C041 C55 C56 -87.9(6) . . . . ?
C27 C26 C23 C24 -7.1(8) . . . . ?
C27 C26 C23 C136 -122.0(6) . . . . ?
C27 C26 C23 C25 128.6(5) . . . . ?
C117 C79 C78 C83 -178.3(5) . . . . ?
C041 C03W C044 C03L -178.4(4) . . . . ?
C041 C55 C56 C51 172.4(5) . . . . ?
C044 C03W C041 C55 85.7(5) . . . . ?
C54 C53 C04V C04D 55.1(6) . . . . ?
C54 C53 C52 C51 7.6(7) . . . . ?
C54 C55 C56 C51 -4.2(8) . . . . ?
C047 C03J C03L C01H -123.7(6) . . . . ?
C047 C03J C03L C044 56.6(6) . . . . ?
C04B C02Z C04C C03B -99.5(5) . . . . ?
C04B C02Z C04C C126 82.3(5) . . . . ?
C04B C03N C04D C139 0.1(8) . . . . ?
C04B C03N C04D C04V -169.4(5) . . . . ?
C04B C111 C57 C139 -5.1(8) . . . . ?
C04B C111 C57 C128 173.2(4) . . . . ?
C04C C02Z C04B C03N 143.9(4) . . . . ?
C04C C02Z C04B C111 -47.2(6) . . . . ?
C04D C03N C04B C02Z 169.5(5) . . . . ?
C04D C03N C04B C111 -0.5(7) . . . . ?
C04D C139 C57 C111 4.3(8) . . . . ?
C04D C139 C57 C128 -173.9(5) . . . . ?
C112 C02J C03B O015 -0.8(6) . . . . ?
C112 C02J C03B C04C 175.9(4) . . . . ?
C112 C02J C03I C03O -179.4(5) . . . . ?
C112 C113 C114 C115 -178.0(4) . . . . ?
C53 C54 C55 C041 -171.6(4) . . . . ?
C53 C54 C55 C56 5.4(6) . . . . ?
C114 C113 C112 C02J 81.9(5) . . . . ?
C114 C115 C116 C032 1.4(7) . . . . ?
C114 C115 C119 C121 -1.3(8) . . . . ?
C114 C115 C119 C120 118.6(6) . . . . ?
C114 C115 C119 C122 -115.1(6) . . . . ?
C116 C115 C114 C113 -1.1(7) . . . . ?
C116 C115 C119 C121 179.5(5) . . . . ?
C116 C115 C119 C120 -60.7(7) . . . . ?
C116 C115 C119 C122 65.7(6) . . . . ?
C04J C03J C03L C01H -4.0(6) . . . . ?
C04J C03J C03L C044 176.3(4) . . . . ?
C126 C03O C03U C124 140.5(6) . . . . ?
C126 C03O C03U C123 -115.4(6) . . . . ?
C126 C03O C03U C125 -14.1(8) . . . . ?
C55 C54 C53 C04V 167.2(4) . . . . ?
C55 C54 C53 C52 -6.9(6) . . . . ?
C139 C04D C04V C53 93.4(6) . . . . ?
C139 C57 C128 C130 -107.6(6) . . . . ?
C139 C57 C128 C127 133.2(6) . . . . ?
C139 C57 C128 C129 6.8(8) . . . . ?
C04V C04D C139 C57 168.1(5) . . . . ?
C04V C53 C52 C51 -166.1(5) . . . . ?
C3 C34 C8 C33 -176.4(5) . . . . ?
C23 C26 C27 C28 176.1(5) . . . . ?
C058 C03J C03L C01H 113.5(5) . . . . ?
C058 C03J C03L C044 -66.2(6) . . . . ?
C50 C51 C56 C55 -178.6(5) . . . . ?
C50 C51 C52 C53 176.8(5) . . . . ?
C56 C51 C50 C49 -178.7(5) . . . . ?
C56 C51 C50 C48 -56.9(6) . . . . ?
C56 C51 C50 C47 65.1(7) . . . . ?
C56 C51 C52 C53 -5.9(8) . . . . ?
C52 C53 C04V C04D -131.2(5) . . . . ?
C52 C51 C50 C49 -1.5(7) . . . . ?
C52 C51 C50 C48 120.3(5) . . . . ?
C52 C51 C50 C47 -117.7(6) . . . . ?
C52 C51 C56 C55 3.9(8) . . . . ?
C111 C57 C128 C130 74.2(6) . . . . ?
C111 C57 C128 C127 -45.1(7) . . . . ?
C111 C57 C128 C129 -171.5(6) . . . . ?
C119 C115 C114 C113 179.7(5) . . . . ?
C119 C115 C116 C032 -179.3(4) . . . . ?
O2 Ti2 O015 C03B -18.4(5) . . . . ?
O3 Ti3 O00Y C15 -27.9(4) . . . . ?
O5 Ti7 O011 C60 -24.4(4) . . . . ?
O4 Ti6 O00Z C104 -25.8(4) . . . . ?
O6 Ti7 O011 C60 -131.2(8) . . . . ?
O6 Ti6 O00Z C104 -112.3(9) . . . . ?
O7 Ti3 O00Y C15 -125.5(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.459 0.000 0.459 2151.5 495.1 '49 H2O'
2 -0.386 0.000 0.114 2151.5 495.1 '49 H2O'
3 0.000 0.098 0.250 60.7 9.3 ?
4 0.000 0.237 0.750 366.7 0.0 ?
5 0.000 0.266 0.250 399.6 28.5 '3 H2O'
6 0.000 0.420 0.250 65.2 5.9 ?
7 0.140 0.500 0.640 2151.5 495.1 '49 H2O'
8 -0.777 0.500 0.223 2151.5 495.1 '49 H2O'
9 0.000 0.580 0.750 65.2 5.9 ?
10 0.000 0.763 0.250 366.7 0.0 ?
11 0.000 0.734 0.750 399.6 28.5 '3 H2O'
12 0.000 0.902 0.750 60.7 9.1 ?
13 0.250 0.250 0.000 129.9 45.6 '5 H2O'
14 0.250 0.750 0.500 129.9 45.6 '5 H2O'
15 0.206 0.235 0.594 73.4 0.0 ?
16 0.206 0.765 0.094 73.4 0.0 ?
17 0.294 0.265 0.406 73.4 0.0 ?
18 0.294 0.735 0.906 73.4 0.0 ?
19 0.500 0.234 0.750 399.6 28.5 '3 H2O'
20 0.500 0.766 0.250 399.6 28.5 '3 H2O'
21 0.500 0.263 0.250 366.7 0.0 ?
22 0.500 0.737 0.750 366.7 0.0 ?
23 0.500 0.402 0.750 60.7 8.8 ?
24 0.500 0.598 0.250 60.7 8.7 ?
25 0.500 0.080 0.750 65.2 5.9 ?
26 0.500 0.920 0.250 65.2 5.9 ?
27 0.750 0.250 0.500 129.9 45.6 '5 H2O'
28 0.750 0.750 0.000 129.9 45.6 '5 H2O'
29 0.706 0.265 0.094 73.4 0.0 ?
30 0.706 0.735 0.594 73.4 0.0 ?
31 0.794 0.235 0.906 73.4 0.0 ?
32 0.794 0.765 0.406 73.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-HFa-a
_database_code_depnum_ccdc_archive 'CCDC 2180762'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_Ti16L4-1-HFa-a      
; 
PROBLEM: D-H Bond Without Acceptor  O5       --H5D      .     Please Check.   
RESPONSE: Free water molecules cannot find hydrogen receptors.
;
_vrf_PLAT417_Ti16L4-1-HFa-a      
; 
PROBLEM: Short Inter D-H..H-D       H00A     ..H4D      .       2.00 Ang.  
                                                      x,y,z  =      1_555 Check .   
RESPONSE: H4D comes from free water molecules with high thermal shock.
;
_vrf_PLAT936_Ti16L4-1-HFa-a      
; 
PROBLEM: The Embedded .res File Includes a DAMP Command .    10000.0 Report   
RESPONSE: The vibration of solvent molecules is too large to converge, so we used the DAMP command.
;
# end Validation Reply Form
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C380 H452 N2 O72 Ti16, C2 H3 N, 19[H2O], 14[H2O]'
_chemical_formula_sum            'C382 H479 N3 O80 Ti16'
_chemical_formula_weight         7159.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.993(4)
_cell_length_b                   33.265(4)
_cell_length_c                   37.218(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.350(5)
_cell_angle_gamma                90
_cell_volume                     43184(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    173
_cell_measurement_theta_max      54.47
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.441
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1634 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.8175.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15136
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            225584
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.000
_diffrn_reflns_theta_min         2.376
_diffrn_ambient_temperature      173
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25647
_reflns_number_total             40988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2396
_refine_ls_number_reflns         40988
_refine_ls_number_restraints     559
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1698P)²+41.1061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2646
_refine_ls_wR_factor_ref         0.2941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C9-C10
 2.2 with sigma of 0.01
 H00A-H4D
 2 with sigma of 0.01
 C1-C2
 1.55 with sigma of 0.01
 C2-N3
 1.25 with sigma of 0.01
 C12-C13
 1.45 with sigma of 0.01
 C13-C14
 1.45 with sigma of 0.01
 C21-C47
 2.2 with sigma of 0.01
 C6-C33
 2.2 with sigma of 0.01
 C5-C33
 1.45 with sigma of 0.01
 H21B-H63B
 2 with sigma of 0.01
 C03R-C55 \\sim C03R-C25
 with sigma of 0.02
 C03R-C56 \\sim C03R-C42
 with sigma of 0.02
 C03R-C57 \\sim C03R-C15
 with sigma of 0.02
3. Rigid bond restraints
 C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C43 \\sim C45 \\sim C49 \\sim C50: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim N3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O63 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C13 \\sim C19 \\sim O2: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C28 \\sim C37A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C23 \\sim C46 \\sim C48 \\sim C51: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C53 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C44 \\sim C63 \\sim C21 \\sim C64 \\sim C47: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C27 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C5 \\sim C6 \\sim C33 \\sim C30: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C38 \\sim C40 \\sim C59 \\sim C3: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(C14) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C36A)
\\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C38B) \\sim Ueq, Uanis(C37B) \\sim Ueq, Uanis(C36B) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(N38) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(1)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(2)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(3)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(4)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(4)
 Sof(O1A)=1-FVAR(5)
 Sof(O2)=FVAR(5)
 Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37B)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(6)
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(6)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(7)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(7)
 Fixed Sof: C1(0.5) H1C(0.5) H1D(0.5) H1E(0.5) C2(0.5) N3(0.5)
6.a Riding coordinates:
 C43(H43A,H43B,H43C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C38A(H38A,
 H38B,H38C), C47(H47A,H47B,H47C), C37B(H37D,H37E,H37F), C6(H6A,H6B,H6C),
 C33A(H33D,H33E,H33F), C36(H36G,H36H,H36I)
6.b Free rotating group:
 O4(H4D,H4E), O6(H6D,H6E), O3(H3A,H3B), O5(H5A,H5B)
6.c Rotating group:
 O00V(H00A,H00B), O1(H1A,H1B)
6.d Ternary CH refined with riding coordinates:
 C04R(H04R), C13(H13)
6.e Secondary CH2 refined with riding coordinates:
 C02K(H02A,H02B), C02R(H02C,H02D), C02S(H02E,H02G), C02U(H02H,H02I), C03D(H03A,
 H03B), C03E(H03C,H03D), C03I(H03E,H03G), C03M(H03I,H03J), C7(H7A,H7B),
 C034(H03K,H03L), C041(H04,HC), C047(H1,HD), C74(H74A,H74B), C75(H75A,H75B),
 C78(H78A,H78B), C81(H81A,H81B)
6.f Aromatic/amide H refined with riding coordinates:
 C02F(H02F), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q),
 C03F(H03F), C03H(H03H), C03N(H03N), C03P(H03P), C03S(H03S), C03W(H03W),
 C03Y(H03Y), C04C(H04C), C04D(H04D), C04P(H04P), C04U(H04U), C17(H17), C18(H18),
  C24(H24), C26(H26), C026(H026), C031(H031), C033(H033), C035(H035),
 C036(H036), C038(H038), C043(H043), C044(H044), C049(H049), C70(H70), C73(H73),
  C79(H79)
6.g Idealised Me refined as rotating group:
 C04L(H04A,H04B,H04E), C04O(H04F,H04G,H04H), C04Q(H04I,H04J,H04K), C04S(H04L,
 H04M,H04N), C04T(H04O,H04Q,H04S), C04X(H04T,H04V,H04W), C04Y(H04X,H04Y,H),
 C04Z(H04Z,HA,HB), C05A(H05A,H05B,H05C), C05D(H05D,H05E,H05F), C05E(H05G,H05H,
 H05I), C05G(H05J,H05K,H05L), C05J(H05M,H05N,H05O), C4(H4A,H4B,H4C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C63(H63A,H63B,
 H63C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C050(H05P,H05Q,H05R), C051(H05S,H05T,H05U), C055(H05V,H05W,H05X),
 C057(H05Y,HE,HF), C059(H05Z,HG,HH), C58(H58A,H58B,H58C), C32(H32A,H32B,H32C),
 C39(H39A,H39B,H39C), C65(H65A,H65B,H65C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C64(H64A,H64B,H64C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C1A(H1AA,H1AB,H1AC), C31(H31A,
 H31B,H31C), C3A(H3AA,H3AB,H3AC), C35(H35A,H35B,H35C), C6A(H6AA,H6AB,H6AC),
 C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C42(H42A,H42B,H42C), C36B(H36D,H36E,
 H36F), C38B(H38D,H38E,H38F), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C),
 C59(H59A,H59B,H59C), C38(H38G,H38H,H38I), C40(H40A,H40B,H40C), C1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.43389(2) 0.06431(2) 0.26442(2) 0.04144(8) Uani 1 1 d . . . . .
Ti2 Ti 0.45151(2) 0.10622(2) 0.34813(2) 0.04531(9) Uani 1 1 d . . . . .
Ti3 Ti 0.38073(2) 0.14591(2) 0.28440(2) 0.04604(9) Uani 1 1 d . . . . .
Ti4 Ti 0.39788(2) 0.19235(2) 0.36294(2) 0.04428(9) Uani 1 1 d . . . . .
Ti5 Ti 0.35169(2) 0.34650(2) 0.30883(2) 0.05044(10) Uani 1 1 d . . . . .
Ti6 Ti 0.42957(2) 0.39380(2) 0.34968(2) 0.06181(12) Uani 1 1 d . . . . .
Ti7 Ti 0.38581(2) 0.43153(2) 0.26879(2) 0.07612(14) Uani 1 1 d . . . . .
Ti8 Ti 0.46999(2) 0.47079(2) 0.30732(2) 0.06072(12) Uani 1 1 d . . . . .
O00A O 0.41863(3) 0.15376(3) 0.34013(3) 0.0439(3) Uani 1 1 d . . . . .
O00B O 0.46891(3) 0.06007(3) 0.32507(3) 0.0448(3) Uani 1 1 d . . . . .
O00C O 0.47390(3) 0.02521(3) 0.25734(3) 0.0457(3) Uani 1 1 d . . . . .
O00D O 0.35171(3) 0.17625(3) 0.31035(3) 0.0463(3) Uani 1 1 d . . . . .
O00E O 0.41874(3) 0.10808(3) 0.28660(3) 0.0450(3) Uani 1 1 d . . . . .
O00F O 0.35949(3) 0.23787(3) 0.36425(3) 0.0492(4) Uani 1 1 d . . . . .
O00G O 0.40905(3) 0.23924(3) 0.33136(3) 0.0482(3) Uani 1 1 d . . . . .
O00H O 0.38836(3) 0.30037(4) 0.30700(3) 0.0518(4) Uani 1 1 d . . . . .
O00I O 0.40403(3) 0.06981(3) 0.21214(3) 0.0479(4) Uani 1 1 d . . . . .
O00J O 0.49540(3) 0.13730(4) 0.35735(3) 0.0503(4) Uani 1 1 d . . . . .
O00K O 0.33945(3) 0.29991(3) 0.34047(3) 0.0516(4) Uani 1 1 d . . . . .
O00L O 0.43962(3) 0.20990(4) 0.40544(3) 0.0501(4) Uani 1 1 d . . . . .
O00M O 0.40810(3) 0.02107(3) 0.27034(3) 0.0482(3) Uani 1 1 d . . . . .
O00N O 0.39351(3) 0.36215(4) 0.36545(3) 0.0537(4) Uani 1 1 d . . . . .
O00O O 0.38272(3) 0.38450(4) 0.29879(4) 0.0554(4) Uani 1 1 d . . . . .
O00P O 0.38030(3) 0.16258(4) 0.39210(3) 0.0511(4) Uani 1 1 d . . . . .
O00Q O 0.35237(3) 0.09772(4) 0.29256(4) 0.0542(4) Uani 1 1 d . . . . .
O00R O 0.34709(3) 0.15390(4) 0.23516(3) 0.0527(4) Uani 1 1 d . . . . .
O00S O 0.44075(3) 0.42908(4) 0.31512(4) 0.0589(4) Uani 1 1 d . . . . .
O00T O 0.48818(3) 0.50999(4) 0.27337(4) 0.0609(4) Uani 1 1 d . . . . .
O00U O 0.40132(3) 0.07052(4) 0.34316(3) 0.0540(4) Uani 1 1 d . . . . .
O00V O 0.41049(3) 0.19060(4) 0.27064(3) 0.0554(4) Uani 1 1 d . . . . .
H00A H 0.433747 0.192761 0.289346 0.083 Uiso 1 1 d DR U . . .
H00B H 0.400007 0.214345 0.270793 0.083 Uiso 1 1 d R U . . .
O00W O 0.41545(3) 0.47791(4) 0.26102(4) 0.0616(4) Uani 1 1 d . . . . .
O00X O 0.31847(3) 0.33012(4) 0.25997(4) 0.0575(4) Uani 1 1 d . . . . .
O00Y O 0.46740(3) 0.08988(4) 0.39725(4) 0.0593(4) Uani 1 1 d . . . . .
O00Z O 0.46001(4) 0.51420(4) 0.33037(4) 0.0637(5) Uani 1 1 d . . . . .
O009 O 0.52641(3) 0.10401(3) 0.24346(3) 0.0446(3) Uani 1 1 d . . . . .
O010 O 0.51265(3) 0.43073(4) 0.22708(4) 0.0662(5) Uani 1 1 d . . . . .
O011 O 0.31604(3) 0.37648(4) 0.31650(4) 0.0573(4) Uani 1 1 d . . . . .
O012 O 0.51744(4) 0.46305(4) 0.34615(5) 0.0769(5) Uani 1 1 d . . . . .
O013 O 0.38344(4) 0.40420(5) 0.22554(4) 0.0796(5) Uani 1 1 d . . . . .
C62 C 0.29128(4) 0.16372(5) 0.31669(5) 0.0502(5) Uani 1 1 d . . . . .
O63 O 0.33692(5) 0.45078(6) 0.24249(6) 0.1023(6) Uani 1 1 d . U . . .
O64 O 0.37389(5) 0.46729(5) 0.31394(6) 0.0979(7) Uani 1 1 d . . . . .
O65 O 0.41402(6) 0.43943(5) 0.37194(5) 0.1017(7) Uani 1 1 d . . . . .
C01A C 0.38834(4) 0.26943(5) 0.32589(5) 0.0487(5) Uani 1 1 d . . . . .
C01B C 0.29487(4) 0.20887(5) 0.26650(5) 0.0489(5) Uani 1 1 d . . . . .
C01D C 0.500000 0.49334(8) 0.250000 0.0635(10) Uani 1 2 d S T P . .
C01F C 0.30908(5) 0.21142(5) 0.20516(5) 0.0497(5) Uani 1 1 d . . . . .
C01J C 0.32750(5) 0.17611(5) 0.20268(5) 0.0489(5) Uani 1 1 d . . . . .
C01K C 0.41031(4) -0.01955(5) 0.26978(5) 0.0501(5) Uani 1 1 d . . . . .
C01O C 0.36803(5) 0.05777(5) 0.18734(5) 0.0523(6) Uani 1 1 d . . . . .
C01Q C 0.39795(5) -0.03887(6) 0.23383(6) 0.0558(6) Uani 1 1 d . . . . .
C01R C 0.42603(5) -0.04014(6) 0.30558(6) 0.0543(6) Uani 1 1 d . . . . .
C01S C 0.49719(5) 0.18396(5) 0.45158(5) 0.0515(5) Uani 1 1 d . . . . .
C01T C 0.31226(4) 0.18310(5) 0.29714(5) 0.0472(5) Uani 1 1 d . . . . .
C01X C 0.45923(5) 0.19528(5) 0.44202(5) 0.0479(5) Uani 1 1 d . . . . .
C02B C 0.30030(5) 0.38841(6) 0.37057(6) 0.0600(6) Uani 1 1 d . . . . .
C02C C 0.36630(5) 0.18685(6) 0.44564(6) 0.0579(6) Uani 1 1 d . . . . .
C02E C 0.25609(5) 0.35247(6) 0.31302(6) 0.0594(6) Uani 1 1 d . . . . .
C02F C 0.51393(5) -0.03267(6) 0.37603(5) 0.0573(6) Uani 1 1 d . . . . .
H02F H 0.506792 -0.057977 0.382893 0.069 Uiso 1 1 calc R U . . .
C02G C 0.44197(5) 0.19314(6) 0.46883(5) 0.0555(6) Uani 1 1 d . . . . .
C02H C 0.39086(5) 0.54521(6) 0.24341(6) 0.0614(6) Uani 1 1 d . . . . .
C02I C 0.28596(5) 0.34706(6) 0.23364(5) 0.0568(6) Uani 1 1 d . . . . .
C02J C 0.29029(5) 0.37284(6) 0.33314(6) 0.0561(6) Uani 1 1 d . . . . .
C02K C 0.30787(5) 0.13339(5) 0.34960(5) 0.0540(5) Uani 1 1 d . . . . .
H02A H 0.331051 0.121209 0.348169 0.065 Uiso 1 1 calc R U . . .
H02B H 0.288920 0.111635 0.345698 0.065 Uiso 1 1 calc R U . . .
C02L C 0.25287(5) 0.35028(7) 0.24147(6) 0.0666(7) Uani 1 1 d . . . . .
C02M C 0.56215(5) 0.01253(6) 0.37639(6) 0.0581(6) Uani 1 1 d . . . . .
H02M H 0.588406 0.018761 0.383123 0.070 Uiso 1 1 calc R U . . .
C02N C 0.25216(5) 0.17308(6) 0.30276(6) 0.0633(6) Uani 1 1 d . . . . .
H02N H 0.237479 0.160569 0.315177 0.076 Uiso 1 1 calc R U . . .
C02O C 0.51787(5) 0.16881(7) 0.48915(6) 0.0630(7) Uani 1 1 d . . . . .
H02O H 0.543579 0.160355 0.495829 0.076 Uiso 1 1 calc R U . . .
C02P C 0.27367(6) 0.38448(6) 0.38781(6) 0.0670(7) Uani 1 1 d . . . . .
H02P H 0.279801 0.395050 0.413301 0.080 Uiso 1 1 calc R U . . .
C02Q C 0.58059(5) 0.15988(6) 0.44657(5) 0.0570(6) Uani 1 1 d . . . . .
H02Q H 0.588099 0.177559 0.468377 0.068 Uiso 1 1 calc R U . . .
C02R C 0.35460(5) 0.13000(5) 0.16648(5) 0.0556(6) Uani 1 1 d . . . . .
H02C H 0.379009 0.133669 0.189525 0.067 Uiso 1 1 calc R U . . .
H02D H 0.360220 0.133713 0.142893 0.067 Uiso 1 1 calc R U . . .
C02S C 0.38886(6) -0.01619(6) 0.19619(5) 0.0594(6) Uani 1 1 d . . . . .
H02E H 0.381668 -0.036452 0.175008 0.071 Uiso 1 1 calc R U . . .
H02G H 0.413130 -0.003821 0.197755 0.071 Uiso 1 1 calc R U . . .
C02U C 0.24940(6) 0.32972(7) 0.27571(6) 0.0647(7) Uani 1 1 d . . . . .
H02H H 0.267477 0.306772 0.282821 0.078 Uiso 1 1 calc R U . . .
H02I H 0.223261 0.318214 0.266424 0.078 Uiso 1 1 calc R U . . .
C02V C 0.42976(6) 0.57679(6) 0.30956(6) 0.0717(8) Uani 1 1 d . . . . .
C02W C 0.30290(6) 0.17462(7) 0.44463(6) 0.0671(6) Uani 1 1 d . . . . .
C02X C 0.35849(5) 0.01651(6) 0.18260(6) 0.0627(7) Uani 1 1 d . . . . .
C02Y C 0.30427(6) 0.18316(6) 0.13265(6) 0.0641(7) Uani 1 1 d . . . . .
C02Z C 0.23365(5) 0.19886(6) 0.27267(6) 0.0613(6) Uani 1 1 d . . . . .
C03A C 0.46313(6) 0.55436(6) 0.32996(6) 0.0701(7) Uani 1 1 d . . . . .
C03B C 0.28697(5) 0.36072(6) 0.19806(6) 0.0618(6) Uani 1 1 d . . . . .
C03C C 0.28291(6) 0.21673(6) 0.13376(6) 0.0683(7) Uani 1 1 d . . . . .
C03D C 0.44955(5) 0.30724(6) 0.41560(6) 0.0622(7) Uani 1 1 d . . . . .
H03A H 0.439349 0.307198 0.386646 0.075 Uiso 1 1 calc R U . . .
H03B H 0.450608 0.278945 0.424219 0.075 Uiso 1 1 calc R U . . .
C03E C 0.33908(6) 0.40668(6) 0.39144(6) 0.0664(7) Uani 1 1 d . . . . .
H03C H 0.337169 0.428439 0.408725 0.080 Uiso 1 1 calc R U . . .
H03D H 0.347461 0.418936 0.371894 0.080 Uiso 1 1 calc R U . . .
C03F C 0.29287(5) 0.15564(6) 0.40834(6) 0.0636(6) Uani 1 1 d . . . . .
H03F H 0.267615 0.145338 0.395552 0.076 Uiso 1 1 calc R U . . .
C03G C 0.49056(6) 0.32390(6) 0.43129(7) 0.0698(8) Uani 1 1 d . . . . .
C03H C 0.42275(7) 0.32283(7) 0.46551(6) 0.0776(8) Uani 1 1 d . . . . .
H03H H 0.441191 0.304646 0.482387 0.093 Uiso 1 1 calc R U . . .
C03I C 0.39317(6) 0.55530(7) 0.28405(6) 0.0673(7) Uani 1 1 d . . . . .
H03E H 0.391102 0.530100 0.297237 0.081 Uiso 1 1 calc R U . . .
H03G H 0.371009 0.572447 0.281534 0.081 Uiso 1 1 calc R U . . .
C03J C 0.41534(6) -0.10315(6) 0.26944(7) 0.0722(8) Uani 1 1 d . . . . .
C03L C 0.50228(6) 0.16560(7) 0.51719(6) 0.0685(7) Uani 1 1 d . . . . .
C03M C 0.41043(5) 0.46016(6) 0.18419(6) 0.0629(7) Uani 1 1 d . . . . .
H03I H 0.424269 0.464822 0.166940 0.076 Uiso 1 1 calc R U . . .
H03J H 0.428324 0.446675 0.208195 0.076 Uiso 1 1 calc R U . . .
C03N C 0.38413(6) 0.52997(7) 0.16694(7) 0.0744(8) Uani 1 1 d . . . . .
H03N H 0.382497 0.524852 0.141218 0.089 Uiso 1 1 calc R U . . .
C03O C 0.36373(5) 0.40691(7) 0.18579(7) 0.0694(7) Uani 1 1 d . . . . .
C03P C 0.25407(6) 0.38076(8) 0.17181(7) 0.0769(8) Uani 1 1 d . . . . .
H03P H 0.254381 0.390986 0.148108 0.092 Uiso 1 1 calc R U . . .
C03Q C 0.37650(5) 0.43245(7) 0.16337(6) 0.0653(7) Uani 1 1 d . . . . .
C03R C 0.64811(5) 0.13084(7) 0.47534(6) 0.0763(8) Uani 1 1 d D . . . .
C03S C 0.30446(6) 0.07542(7) 0.14343(7) 0.0875(9) Uani 1 1 d . . . . .
H03S H 0.286323 0.095521 0.129785 0.105 Uiso 1 1 calc R U . . .
C03T C 0.20891(6) 0.36101(7) 0.38699(6) 0.0727(7) Uani 1 1 d . . . . .
C03U C 0.33310(5) 0.37983(7) 0.16579(6) 0.0668(7) Uani 1 1 d . . . . .
C03V C 0.37201(6) 0.56622(7) 0.17502(7) 0.0808(8) Uani 1 1 d . . . . .
C03W C 0.37660(6) 0.57382(7) 0.21385(7) 0.0734(8) Uani 1 1 d . . . . .
H03W H 0.369674 0.599505 0.220127 0.088 Uiso 1 1 calc R U . . .
C03X C 0.55776(6) 0.31928(6) 0.47625(7) 0.0764(8) Uani 1 1 d . . . . .
C03Y C 0.37213(7) 0.36791(7) 0.45335(6) 0.0815(8) Uani 1 1 d . . . . .
H03Y H 0.354846 0.381268 0.462064 0.098 Uiso 1 1 calc R U . . .
C03Z C 0.53685(6) 0.36893(6) 0.42386(8) 0.0859(9) Uani 1 1 d . . . . .
C04A C 0.19114(5) 0.20839(7) 0.26045(8) 0.0865(9) Uani 1 1 d . . . . .
C04B C 0.32765(6) 0.40758(9) 0.10263(7) 0.0866(9) Uani 1 1 d . . . . .
C04C C 0.31587(6) 0.38103(8) 0.12478(7) 0.0789(8) Uani 1 1 d . . . . .
H04C H 0.295369 0.363067 0.111535 0.095 Uiso 1 1 calc R U . . .
C04D C 0.56517(6) 0.35001(6) 0.45514(8) 0.0831(9) Uani 1 1 d . . . . .
H04D H 0.590954 0.358538 0.462482 0.100 Uiso 1 1 calc R U . . .
C44 C 0.41793(8) -0.14905(7) 0.26927(8) 0.0946(10) Uani 1 1 d . U . . .
C04H C 0.52719(7) 0.14993(9) 0.55863(7) 0.0893(9) Uani 1 1 d . . . . .
C04I C 0.58384(6) -0.05532(7) 0.41261(7) 0.0805(8) Uani 1 1 d . . . . .
C04J C 0.39825(8) 0.34119(7) 0.47898(6) 0.0852(9) Uani 1 1 d . . . . .
C04L C 0.16825(6) 0.16717(9) 0.24904(11) 0.1264(14) Uani 1 1 d . . . . .
H04A H 0.172154 0.154964 0.226931 0.190 Uiso 1 1 calc R U . . .
H04B H 0.140864 0.172276 0.241648 0.190 Uiso 1 1 calc R U . . .
H04E H 0.177621 0.148855 0.271485 0.190 Uiso 1 1 calc R U . . .
C04N C 0.29290(6) 0.03599(7) 0.13941(9) 0.1061(11) Uani 1 1 d . . . . .
C04O C 0.29000(7) 0.19987(9) 0.50326(7) 0.0977(9) Uani 1 1 d . . . . .
H04F H 0.310795 0.183507 0.521659 0.147 Uiso 1 1 calc R U . . .
H04G H 0.269785 0.203096 0.513135 0.147 Uiso 1 1 calc R U . . .
H04H H 0.299993 0.226348 0.500548 0.147 Uiso 1 1 calc R U . . .
C04P C 0.43267(8) 0.61797(7) 0.31063(9) 0.1063(11) Uani 1 1 d . . . . .
H04P H 0.410286 0.633530 0.297328 0.128 Uiso 1 1 calc R U . . .
C04Q C 0.62357(6) -0.04077(9) 0.42095(9) 0.1067(11) Uani 1 1 d . . . . .
H04I H 0.626736 -0.037226 0.396261 0.160 Uiso 1 1 calc R U . . .
H04J H 0.642195 -0.060533 0.437229 0.160 Uiso 1 1 calc R U . . .
H04K H 0.627793 -0.015015 0.434818 0.160 Uiso 1 1 calc R U . . .
C04R C 0.46768(7) 0.06270(8) 0.42663(7) 0.0903(9) Uani 1 1 d . . . . .
H04R H 0.455003 0.037416 0.413135 0.108 Uiso 1 1 calc R U . . .
C04S C 0.26073(7) 0.13581(10) 0.46873(7) 0.1120(10) Uani 1 1 d . . . . .
H04L H 0.252112 0.120954 0.443990 0.168 Uiso 1 1 calc R U . . .
H04M H 0.239704 0.137564 0.477613 0.168 Uiso 1 1 calc R U . . .
H04N H 0.282496 0.121775 0.488493 0.168 Uiso 1 1 calc R U . . .
C04T C 0.22275(8) 0.37919(9) 0.42815(7) 0.0986(10) Uani 1 1 d . . . . .
H04O H 0.245059 0.364156 0.445863 0.148 Uiso 1 1 calc R U . . .
H04Q H 0.202126 0.377681 0.437640 0.148 Uiso 1 1 calc R U . . .
H04S H 0.229901 0.407367 0.427260 0.148 Uiso 1 1 calc R U . . .
C04U C 0.50020(9) 0.61405(7) 0.34984(9) 0.1268(13) Uani 1 1 d . . . . .
H04U H 0.524110 0.627041 0.363307 0.152 Uiso 1 1 calc R U . . .
C04X C 0.17287(7) 0.38479(10) 0.36195(9) 0.1081(11) Uani 1 1 d . . . . .
H04T H 0.151846 0.377801 0.369752 0.162 Uiso 1 1 calc R U . . .
H04V H 0.165579 0.378099 0.334282 0.162 Uiso 1 1 calc R U . . .
H04W H 0.178182 0.413657 0.365826 0.162 Uiso 1 1 calc R U . . .
C04Y C 0.23850(7) 0.20282(10) 0.43465(8) 0.1059(11) Uani 1 1 d . . . . .
H04X H 0.246642 0.230223 0.432009 0.159 Uiso 1 1 calc R U . . .
H04Y H 0.218679 0.203792 0.445273 0.159 Uiso 1 1 calc R U . . .
H H 0.228134 0.189810 0.408921 0.159 Uiso 1 1 calc R U . . .
C04Z C 0.17534(6) 0.23537(8) 0.22479(9) 0.1021(11) Uani 1 1 d . . . . .
H04Z H 0.189072 0.261067 0.230545 0.153 Uiso 1 1 calc R U . . .
HA H 0.147992 0.240133 0.217987 0.153 Uiso 1 1 calc R U . . .
HB H 0.178740 0.222344 0.202757 0.153 Uiso 1 1 calc R U . . .
C05A C 0.50580(9) 0.15171(13) 0.58579(8) 0.1376(15) Uani 1 1 d . . . . .
H05A H 0.501965 0.179845 0.591173 0.206 Uiso 1 1 calc R U . . .
H05B H 0.520876 0.137972 0.610407 0.206 Uiso 1 1 calc R U . . .
H05C H 0.480850 0.138457 0.573200 0.206 Uiso 1 1 calc R U . . .
C05D C 0.56313(9) 0.17586(11) 0.57633(9) 0.1423(14) Uani 1 1 d . . . . .
H05D H 0.574487 0.179574 0.557072 0.213 Uiso 1 1 calc R U . . .
H05E H 0.581688 0.162552 0.599633 0.213 Uiso 1 1 calc R U . . .
H05F H 0.556300 0.202114 0.583662 0.213 Uiso 1 1 calc R U . . .
C05E C 0.50956(9) 0.05244(10) 0.45149(8) 0.1180(13) Uani 1 1 d . . . . .
H05G H 0.522018 0.075478 0.468062 0.177 Uiso 1 1 calc R U . . .
H05H H 0.522804 0.046120 0.434323 0.177 Uiso 1 1 calc R U . . .
H05I H 0.510708 0.029132 0.468028 0.177 Uiso 1 1 calc R U . . .
C05G C 0.53724(11) 0.10729(10) 0.55630(9) 0.1295(14) Uani 1 1 d . . . . .
H05J H 0.513734 0.091529 0.543673 0.194 Uiso 1 1 calc R U . . .
H05K H 0.551655 0.096904 0.582738 0.194 Uiso 1 1 calc R U . . .
H05L H 0.552983 0.105200 0.540939 0.194 Uiso 1 1 calc R U . . .
C05H C 0.35390(9) 0.59807(9) 0.14388(8) 0.1155(11) Uani 1 1 d . . . . .
C05J C 0.44370(9) 0.07938(11) 0.44629(8) 0.1206(12) Uani 1 1 d . . . . .
H05M H 0.442240 0.059900 0.465404 0.181 Uiso 1 1 calc R U . . .
H05N H 0.417859 0.084846 0.426736 0.181 Uiso 1 1 calc R U . . .
H05O H 0.455176 0.104412 0.459720 0.181 Uiso 1 1 calc R U . . .
C4 C 0.61387(12) 0.46792(15) 0.53016(11) 0.173(2) Uani 1 1 d . U . . .
H4A H 0.591485 0.450968 0.525955 0.260 Uiso 1 1 calc R U . . .
H4B H 0.624934 0.477089 0.557408 0.260 Uiso 1 1 calc R U . . .
H4C H 0.633039 0.452376 0.524585 0.260 Uiso 1 1 calc R U . . .
C7 C 0.54658(7) 0.40124(7) 0.40002(8) 0.0959(10) Uani 1 1 d . U . . .
H7A H 0.571866 0.394505 0.399783 0.115 Uiso 1 1 calc R U . . .
H7B H 0.527497 0.399352 0.372682 0.115 Uiso 1 1 calc R U . . .
C11 C 0.38070(16) 0.63388(11) 0.15230(13) 0.201(2) Uani 1 1 d . U . . .
H11A H 0.406537 0.624604 0.156583 0.301 Uiso 1 1 calc R U . . .
H11B H 0.381368 0.647801 0.175771 0.301 Uiso 1 1 calc R U . . .
H11C H 0.371498 0.652378 0.129985 0.301 Uiso 1 1 calc R U . . .
C12 C 0.29308(12) 0.49284(15) 0.19257(10) 0.204(2) Uani 1 1 d D U . . .
H12A H 0.315785 0.497886 0.186918 0.306 Uiso 1 1 calc R U . . .
H12B H 0.277977 0.517575 0.188464 0.306 Uiso 1 1 calc R U . . .
H12C H 0.277451 0.471776 0.175094 0.306 Uiso 1 1 calc R U . . .
C13 C 0.30554(9) 0.47930(13) 0.23481(8) 0.1602(14) Uani 1 1 d D U . . .
H13 H 0.317870 0.503547 0.250699 0.192 Uiso 1 1 calc R U . . .
C14 C 0.27939(9) 0.46379(15) 0.25275(11) 0.191(2) Uani 1 1 d D U . . .
H14A H 0.267680 0.438570 0.239956 0.287 Uiso 1 1 calc R U . . .
H14B H 0.259260 0.483640 0.249354 0.287 Uiso 1 1 calc R U . . .
H14C H 0.294049 0.458958 0.280726 0.287 Uiso 1 1 calc R U . . .
C014 C 0.500000 0.08748(7) 0.250000 0.0423(7) Uani 1 2 d S T P . .
C015 C 0.35946(4) 0.26909(5) 0.34543(5) 0.0489(5) Uani 1 1 d . . . . .
C016 C 0.500000 0.04222(7) 0.250000 0.0416(7) Uani 1 2 d S T P . .
C16 C 0.53483(6) 0.47435(7) 0.38500(8) 0.0975(9) Uani 1 1 d . U . . .
C017 C 0.55874(4) 0.10901(5) 0.38216(5) 0.0463(5) Uani 1 1 d . . . . .
C17 C 0.56570(9) 0.45285(9) 0.45136(10) 0.1381(13) Uani 1 1 d . U . . .
H17 H 0.571783 0.432435 0.470741 0.166 Uiso 1 1 calc R U . . .
C018 C 0.49634(4) 0.03142(5) 0.34547(5) 0.0462(5) Uani 1 1 d . . . . .
C18 C 0.55975(10) 0.52217(9) 0.43373(10) 0.1417(14) Uani 1 1 d . U . . .
H18 H 0.563602 0.549432 0.441968 0.170 Uiso 1 1 calc R U . . .
C19 C 0.49992(6) 0.35726(7) 0.41485(8) 0.0918(9) Uani 1 1 d . U . . .
C20 C 0.46789(9) 0.63798(8) 0.33088(9) 0.1153(12) Uani 1 1 d . U . . .
C020 C 0.500000 0.44692(8) 0.250000 0.0674(10) Uani 1 2 d S T P . .
C022 C 0.40156(5) 0.50802(6) 0.23338(6) 0.0576(6) Uani 1 1 d . . . . .
C22 C 0.31478(9) 0.60926(12) 0.14336(11) 0.1671(15) Uani 1 1 d . U . . .
H22A H 0.298273 0.619177 0.117301 0.251 Uiso 1 1 calc R U . . .
H22B H 0.317897 0.630297 0.162816 0.251 Uiso 1 1 calc R U . . .
H22C H 0.303037 0.585499 0.149609 0.251 Uiso 1 1 calc R U . . .
C23 C 0.23593(11) -0.00147(13) 0.13871(16) 0.192(2) Uani 1 1 d . U . . .
H23A H 0.246163 0.009584 0.165295 0.288 Uiso 1 1 calc R U . . .
H23B H 0.243906 -0.029591 0.139513 0.288 Uiso 1 1 calc R U . . .
H23C H 0.207872 0.000026 0.127710 0.288 Uiso 1 1 calc R U . . .
C024 C 0.31849(5) 0.15128(6) 0.39026(5) 0.0568(6) Uani 1 1 d . . . . .
C24 C 0.36791(5) 0.07095(6) 0.31776(5) 0.0544(6) Uani 1 1 d . . . . .
H24 H 0.352370 0.048453 0.317409 0.065 Uiso 1 1 calc R U . . .
C025 C 0.35523(5) 0.16623(6) 0.41023(5) 0.0536(5) Uani 1 1 d . . . . .
C26 C 0.39327(7) 0.46334(10) 0.35101(7) 0.1026(10) Uani 1 1 d . U . . .
H26 H 0.389834 0.485726 0.365149 0.123 Uiso 1 1 calc R U . . .
C026 C 0.25541(5) 0.21647(6) 0.25470(6) 0.0603(6) Uani 1 1 d . . . . .
H026 H 0.243237 0.234423 0.233528 0.072 Uiso 1 1 calc R U . . .
C027 C 0.54287(4) 0.16188(5) 0.41859(5) 0.0499(5) Uani 1 1 d . . . . .
C27 C 0.60220(11) 0.50262(11) 0.50416(12) 0.1447(16) Uani 1 1 d . U . . .
C28 C 0.18638(7) 0.40877(11) 0.14906(9) 0.1094(11) Uani 1 1 d . U . . .
C028 C 0.42211(5) 0.32943(6) 0.42788(6) 0.0593(6) Uani 1 1 d . . . . .
C029 C 0.39873(5) 0.50050(7) 0.19527(6) 0.0640(7) Uani 1 1 d . . . . .
C29 C 0.57428(12) 0.52661(16) 0.51685(10) 0.174(2) Uani 1 1 d . U . . .
H29A H 0.563445 0.548999 0.498683 0.261 Uiso 1 1 calc R U . . .
H29B H 0.588108 0.537155 0.543340 0.261 Uiso 1 1 calc R U . . .
H29C H 0.553552 0.508920 0.516584 0.261 Uiso 1 1 calc R U . . .
C3 C 0.25579(11) 0.23654(11) 0.09591(9) 0.1441(3) Uani 1 1 d . U . . .
C030 C 0.23849(6) 0.36551(6) 0.36860(6) 0.0670(7) Uani 1 1 d . . . . .
C031 C 0.23036(6) 0.34988(6) 0.33177(6) 0.0665(7) Uani 1 1 d . . . . .
H031 H 0.206427 0.336847 0.318509 0.080 Uiso 1 1 calc R U . . .
C21 C 0.41596(9) -0.16600(10) 0.23185(9) 0.182(2) Uani 1 1 d D U . . .
H21A H 0.389154 -0.167105 0.213177 0.273 Uiso 1 1 calc R U . . .
H21B H 0.426781 -0.193187 0.236266 0.273 Uiso 1 1 calc DR U . . .
H21C H 0.430627 -0.148961 0.221287 0.273 Uiso 1 1 calc R U . . .
C63 C 0.45859(11) -0.16122(9) 0.29457(12) 0.179(2) Uani 1 1 d . U . . .
H63A H 0.471520 -0.139066 0.312226 0.269 Uiso 1 1 calc R U . . .
H63B H 0.472373 -0.167504 0.277898 0.269 Uiso 1 1 calc DR U . . .
H63C H 0.458247 -0.184984 0.309992 0.269 Uiso 1 1 calc R U . . .
C032 C 0.60738(5) 0.13331(6) 0.44383(6) 0.0619(7) Uani 1 1 d . . . . .
C033 C 0.33989(5) 0.18971(7) 0.46202(6) 0.0661(6) Uani 1 1 d . . . . .
H033 H 0.347287 0.202735 0.486648 0.079 Uiso 1 1 calc R U . . .
C034 C 0.40319(5) 0.21125(7) 0.46174(6) 0.0644(6) Uani 1 1 d . . . . .
H03K H 0.399628 0.234227 0.443723 0.077 Uiso 1 1 calc R U . . .
H03L H 0.405086 0.222677 0.487004 0.077 Uiso 1 1 calc R U . . .
C34 C 0.54068(7) 0.51439(7) 0.39610(8) 0.1083(10) Uani 1 1 d . U . . .
C035 C 0.40085(6) -0.08105(6) 0.23433(7) 0.0679(7) Uani 1 1 d . . . . .
H035 H 0.392755 -0.095079 0.210160 0.082 Uiso 1 1 calc R U . . .
C036 C 0.51925(6) 0.30587(6) 0.46268(7) 0.0698(8) Uani 1 1 d . . . . .
H036 H 0.513054 0.283967 0.475490 0.084 Uiso 1 1 calc R U . . .
C037 C 0.36964(6) 0.37630(6) 0.41617(6) 0.0610(6) Uani 1 1 d . . . . .
C038 C 0.46441(6) 0.17792(7) 0.50661(6) 0.0685(7) Uani 1 1 d . . . . .
H038 H 0.453272 0.176046 0.525342 0.082 Uiso 1 1 calc R U . . .
C039 C 0.55268(5) -0.02445(6) 0.38742(6) 0.0617(6) Uani 1 1 d . . . . .
C040 C 0.49928(7) 0.57231(7) 0.35009(7) 0.0865(9) Uani 1 1 d . . . . .
C5 C 0.40266(11) 0.33366(9) 0.52095(8) 0.1395(13) Uani 1 1 d D U . . .
C41 C 0.57451(11) 0.49197(10) 0.46196(10) 0.1407(13) Uani 1 1 d . U . . .
C041 C 0.32077(5) 0.35016(7) 0.18865(6) 0.0667(7) Uani 1 1 d . . . . .
H04 H 0.342886 0.345133 0.213658 0.080 Uiso 1 1 calc R U . . .
HC H 0.314938 0.324519 0.173944 0.080 Uiso 1 1 calc R U . . .
C042 C 0.22205(6) 0.38604(10) 0.17896(7) 0.0917(10) Uani 1 1 d . . . . .
C043 C 0.35856(6) 0.43291(8) 0.12310(7) 0.0804(8) Uani 1 1 d . . . . .
H043 H 0.367467 0.450987 0.108785 0.096 Uiso 1 1 calc R U . . .
C43 C 0.44872(14) 0.69757(14) 0.35005(16) 0.199(2) Uani 1 1 d . U . . .
H43A H 0.424120 0.683353 0.339836 0.299 Uiso 1 1 d R U . . .
H43B H 0.444210 0.726583 0.346216 0.299 Uiso 1 1 d R U . . .
H43C H 0.462160 0.691863 0.378036 0.299 Uiso 1 1 d R U . . .
C044 C 0.22128(6) 0.37013(8) 0.21390(6) 0.0739(8) Uani 1 1 d . . . . .
H044 H 0.198666 0.373016 0.218744 0.089 Uiso 1 1 calc R U . . .
C45 C 0.50846(12) 0.70008(9) 0.34377(14) 0.179(2) Uani 1 1 d . U . . .
H45A H 0.518703 0.697239 0.372306 0.268 Uiso 1 1 calc R U . . .
H45B H 0.507030 0.728650 0.336906 0.268 Uiso 1 1 calc R U . . .
H45C H 0.525334 0.686193 0.333602 0.268 Uiso 1 1 calc R U . . .
C46 C 0.22463(10) 0.05910(10) 0.09729(14) 0.1748(18) Uani 1 1 d . U . . .
H46A H 0.234183 0.076422 0.081826 0.262 Uiso 1 1 calc R U . . .
H46B H 0.223591 0.074415 0.119339 0.262 Uiso 1 1 calc R U . . .
H46C H 0.198877 0.049497 0.080767 0.262 Uiso 1 1 calc R U . . .
C046 C 0.27319(6) 0.17864(8) 0.46258(6) 0.0829(7) Uani 1 1 d . . . . .
C047 C 0.53466(7) 0.54800(7) 0.36581(8) 0.1068(10) Uani 1 1 d . . . . .
H1 H 0.556223 0.567078 0.377453 0.128 Uiso 1 1 calc R U . . .
HD H 0.537716 0.535525 0.343064 0.128 Uiso 1 1 calc R U . . .
C48 C 0.25051(12) -0.00361(12) 0.08443(14) 0.207(2) Uani 1 1 d . U . . .
H48A H 0.224063 -0.006516 0.065239 0.310 Uiso 1 1 calc R U . . .
H48B H 0.260094 -0.029753 0.096467 0.310 Uiso 1 1 calc R U . . .
H48C H 0.266655 0.006293 0.071316 0.310 Uiso 1 1 calc R U . . .
C049 C 0.32083(7) 0.00724(6) 0.15849(8) 0.0930(10) Uani 1 1 d . . . . .
H049 H 0.313669 -0.020295 0.154770 0.112 Uiso 1 1 calc R U . . .
C49 C 0.45222(13) 0.69778(12) 0.28323(14) 0.185(2) Uani 1 1 d . U . . .
H49A H 0.460142 0.680258 0.266608 0.277 Uiso 1 1 calc R U . . .
H49B H 0.459310 0.725614 0.280588 0.277 Uiso 1 1 calc R U . . .
H49C H 0.424387 0.695965 0.275140 0.277 Uiso 1 1 calc R U . . .
C50 C 0.47324(11) 0.68386(10) 0.32803(13) 0.1470(15) Uani 1 1 d . U . . .
C050 C 0.57733(8) -0.09445(8) 0.38890(10) 0.1115(12) Uani 1 1 d . . . . .
H05P H 0.550619 -0.103030 0.380860 0.167 Uiso 1 1 calc R U . . .
H05Q H 0.594406 -0.115418 0.405078 0.167 Uiso 1 1 calc R U . . .
H05R H 0.582826 -0.089850 0.365624 0.167 Uiso 1 1 calc R U . . .
C051 C 0.19894(8) 0.31752(9) 0.38820(9) 0.1125(11) Uani 1 1 d . . . . .
H05S H 0.185226 0.307595 0.361449 0.169 Uiso 1 1 calc R U . . .
H05T H 0.182587 0.314669 0.402841 0.169 Uiso 1 1 calc R U . . .
H05U H 0.222489 0.301907 0.401090 0.169 Uiso 1 1 calc R U . . .
C51 C 0.25152(9) 0.02316(10) 0.11277(13) 0.1474(14) Uani 1 1 d . U . . .
C53 C 0.30708(7) 0.40873(10) 0.05797(8) 0.1065(11) Uani 1 1 d . U . . .
C053 C 0.58893(7) 0.29966(9) 0.51167(9) 0.1103(12) Uani 1 1 d . . . . .
C54 C 0.54796(7) 0.44323(7) 0.41245(8) 0.1024(10) Uani 1 1 d . U . . .
C055 C 0.57877(8) -0.06223(10) 0.45053(8) 0.1192(11) Uani 1 1 d . . . . .
H05V H 0.586947 -0.038210 0.467016 0.179 Uiso 1 1 calc R U . . .
H05W H 0.594357 -0.085261 0.464336 0.179 Uiso 1 1 calc R U . . .
H05X H 0.551716 -0.067698 0.444760 0.179 Uiso 1 1 calc R U . . .
C057 C 0.34762(9) 0.58500(11) 0.10370(8) 0.1212(12) Uani 1 1 d . . . . .
H05Y H 0.328298 0.563621 0.095352 0.182 Uiso 1 1 calc R U . . .
HE H 0.371741 0.574872 0.103443 0.182 Uiso 1 1 calc R U . . .
HF H 0.338672 0.607870 0.085756 0.182 Uiso 1 1 calc R U . . .
C059 C 0.18483(6) 0.22707(10) 0.29378(9) 0.1159(12) Uani 1 1 d . . . . .
H05Z H 0.192411 0.208090 0.315700 0.174 Uiso 1 1 calc R U . . .
HG H 0.157642 0.233823 0.285566 0.174 Uiso 1 1 calc R U . . .
HH H 0.200277 0.251571 0.302023 0.174 Uiso 1 1 calc R U . . .
C58 C 0.63855(11) 0.52134(12) 0.50787(13) 0.176(2) Uani 1 1 d . U . . .
H58A H 0.653994 0.501766 0.500794 0.264 Uiso 1 1 calc R U . . .
H58B H 0.652652 0.530135 0.534956 0.264 Uiso 1 1 calc R U . . .
H58C H 0.633227 0.544603 0.490350 0.264 Uiso 1 1 calc R U . . .
C70 C 0.42790(5) -0.08197(6) 0.30381(6) 0.0587(6) Uani 1 1 d . . . . .
H70 H 0.438428 -0.096504 0.327704 0.070 Uiso 1 1 calc R U . . .
C71 C 0.32769(5) 0.16291(6) 0.16700(5) 0.0544(6) Uani 1 1 d . . . . .
C72 C 0.34164(5) 0.08702(6) 0.16668(5) 0.0565(6) Uani 1 1 d . . . . .
C73 C 0.28689(5) 0.23037(6) 0.17059(6) 0.0590(6) Uani 1 1 d . . . . .
H73 H 0.273552 0.254093 0.171965 0.071 Uiso 1 1 calc R U . . .
C74 C 0.31563(5) 0.22938(5) 0.24457(5) 0.0517(6) Uani 1 1 d . . . . .
H74A H 0.343464 0.228766 0.261006 0.062 Uiso 1 1 calc R U . . .
H74B H 0.307638 0.257932 0.240733 0.062 Uiso 1 1 calc R U . . .
C75 C 0.44334(5) -0.01774(5) 0.34390(5) 0.0516(5) Uani 1 1 d . . . . .
H75A H 0.441588 -0.034828 0.364908 0.062 Uiso 1 1 calc R U . . .
H75B H 0.428050 0.006834 0.342192 0.062 Uiso 1 1 calc R U . . .
C76 C 0.48500(5) -0.00579(6) 0.35508(5) 0.0508(5) Uani 1 1 d . . . . .
C77 C 0.53477(4) 0.04047(5) 0.35602(5) 0.0468(5) Uani 1 1 d . . . . .
C78 C 0.54754(5) 0.08141(6) 0.34725(5) 0.0535(6) Uani 1 1 d . . . . .
H78A H 0.569671 0.077885 0.339843 0.064 Uiso 1 1 calc R U . . .
H78B H 0.526405 0.093778 0.324805 0.064 Uiso 1 1 calc R U . . .
C79 C 0.59570(5) 0.10848(6) 0.41081(6) 0.0581(6) Uani 1 1 d . . . . .
H79 H 0.613838 0.090529 0.407898 0.070 Uiso 1 1 calc R U . . .
C80 C 0.53212(4) 0.13600(5) 0.38668(5) 0.0493(5) Uani 1 1 d . . . . .
C81 C 0.51548(4) 0.19220(6) 0.42247(5) 0.0508(5) Uani 1 1 d . . . . .
H81A H 0.494518 0.195715 0.396329 0.061 Uiso 1 1 calc R U . . .
H81B H 0.529163 0.218209 0.429643 0.061 Uiso 1 1 calc R U . . .
C82 C 0.39418(5) 0.35624(6) 0.40325(6) 0.0575(6) Uani 1 1 d . . . . .
O1 O 0.45153(5) 0.34740(5) 0.32475(6) 0.1024(7) Uani 1 1 d . . . A 1
H1A H 0.442532 0.323547 0.327920 0.154 Uiso 1 1 d R U . A 1
H1B H 0.476771 0.344872 0.337804 0.154 Uiso 1 1 d R U . A 1
O2 O 0.47120(5) 0.38174(6) 0.39184(6) 0.0744(7) Uani 0.721(2) 1 d . U P A 1
C32 C 0.61903(14) 0.27838(15) 0.49220(16) 0.112(2) Uani 0.573(3) 1 d . U P B 1
H32A H 0.644103 0.273095 0.513237 0.168 Uiso 0.573(3) 1 calc R U P B 1
H32B H 0.622106 0.296905 0.473176 0.168 Uiso 0.573(3) 1 calc R U P B 1
H32C H 0.607921 0.253066 0.479140 0.168 Uiso 0.573(3) 1 calc R U P B 1
C39 C 0.57678(13) 0.26424(14) 0.52746(14) 0.1048(18) Uani 0.573(3) 1 d . U P B
1
H39A H 0.574576 0.241043 0.510466 0.157 Uiso 0.573(3) 1 calc R U P B 1
H39B H 0.551878 0.269575 0.528596 0.157 Uiso 0.573(3) 1 calc R U P B 1
H39C H 0.595804 0.258485 0.553841 0.157 Uiso 0.573(3) 1 calc R U P B 1
C65 C 0.61114(16) 0.33170(17) 0.54060(16) 0.115(2) Uani 0.573(3) 1 d . U P B 1
H65A H 0.632777 0.319299 0.561977 0.172 Uiso 0.573(3) 1 calc R U P B 1
H65B H 0.594276 0.344901 0.551220 0.172 Uiso 0.573(3) 1 calc R U P B 1
H65C H 0.620764 0.351651 0.527350 0.172 Uiso 0.573(3) 1 calc R U P B 1
C8 C 0.33529(16) 0.4040(2) 0.03943(18) 0.113(2) Uani 0.495(3) 1 d . U P C 1
H8A H 0.343310 0.375768 0.041135 0.169 Uiso 0.495(3) 1 calc R U P C 1
H8B H 0.357722 0.420919 0.053128 0.169 Uiso 0.495(3) 1 calc R U P C 1
H8C H 0.323324 0.412028 0.011889 0.169 Uiso 0.495(3) 1 calc R U P C 1
C9 C 0.27696(15) 0.37764(11) 0.04144(17) 0.109(2) Uani 0.495(3) 1 d D U P C 1
H9A H 0.260703 0.384482 0.014271 0.164 Uiso 0.495(3) 1 calc R U P C 1
H9B H 0.261252 0.376481 0.056890 0.164 Uiso 0.495(3) 1 calc R U P C 1
H9C H 0.289014 0.351430 0.042225 0.164 Uiso 0.495(3) 1 calc R U P C 1
C10 C 0.2840(2) 0.44386(11) 0.0456(2) 0.138(3) Uani 0.495(3) 1 d D U P C 1
H10A H 0.300436 0.467122 0.047264 0.208 Uiso 0.495(3) 1 calc R U P C 1
H10B H 0.270111 0.448231 0.062491 0.208 Uiso 0.495(3) 1 calc R U P C 1
H10C H 0.265658 0.440417 0.018467 0.208 Uiso 0.495(3) 1 calc R U P C 1
C64 C 0.40067(18) -0.16759(15) 0.29624(18) 0.125(2) Uani 0.564(4) 1 d . U P D 1
H64A H 0.416991 -0.161255 0.323514 0.188 Uiso 0.564(4) 1 calc R U P D 1
H64B H 0.399011 -0.196826 0.292698 0.188 Uiso 0.564(4) 1 calc R U P D 1
H64C H 0.374959 -0.156574 0.289786 0.188 Uiso 0.564(4) 1 calc R U P D 1
C55 C 0.65548(10) 0.15787(13) 0.50949(11) 0.1022(15) Uani 0.660(2) 1 d D U P E
1
H55A H 0.682196 0.154962 0.528031 0.153 Uiso 0.660(2) 1 calc R U P E 1
H55B H 0.638371 0.150619 0.522417 0.153 Uiso 0.660(2) 1 calc R U P E 1
H55C H 0.650735 0.185800 0.500476 0.153 Uiso 0.660(2) 1 calc R U P E 1
C56 C 0.67665(9) 0.13887(16) 0.45654(12) 0.1073(17) Uani 0.660(2) 1 d D U P E 1
H56A H 0.670030 0.122288 0.433008 0.161 Uiso 0.660(2) 1 calc R U P E 1
H56B H 0.702588 0.132144 0.475168 0.161 Uiso 0.660(2) 1 calc R U P E 1
H56C H 0.675613 0.167340 0.449414 0.161 Uiso 0.660(2) 1 calc R U P E 1
C57 C 0.65431(12) 0.08690(11) 0.49270(13) 0.1100(17) Uani 0.660(2) 1 d D U P E
1
H57A H 0.676582 0.086541 0.517753 0.165 Uiso 0.660(2) 1 calc R U P E 1
H57B H 0.658723 0.068466 0.474364 0.165 Uiso 0.660(2) 1 calc R U P E 1
H57C H 0.631461 0.078386 0.496762 0.165 Uiso 0.660(2) 1 calc R U P E 1
O1A O 0.47027(11) 0.36377(12) 0.36857(12) 0.0506(14) Uani 0.279(2) 1 d . . P A
2
C61 C 0.62282(16) 0.3271(2) 0.53048(19) 0.098(2) Uani 0.427(3) 1 d . . P B 2
H61A H 0.643933 0.318269 0.523556 0.147 Uiso 0.427(3) 1 calc R U P B 2
H61B H 0.631046 0.326327 0.558976 0.147 Uiso 0.427(3) 1 calc R U P B 2
H61C H 0.615549 0.354677 0.521148 0.147 Uiso 0.427(3) 1 calc R U P B 2
C1A C 0.3281(2) 0.4394(2) 0.03956(19) 0.143(3) Uani 0.505(3) 1 d . U P C 2
H1AA H 0.354679 0.430884 0.046717 0.214 Uiso 0.505(3) 1 calc R U P C 2
H1AB H 0.327668 0.466504 0.049735 0.214 Uiso 0.505(3) 1 calc R U P C 2
H1AC H 0.314646 0.439561 0.010998 0.214 Uiso 0.505(3) 1 calc R U P C 2
C31 C 0.59343(19) 0.25919(19) 0.5092(2) 0.104(2) Uani 0.427(3) 1 d . U P B 2
H31A H 0.616708 0.250419 0.531103 0.157 Uiso 0.427(3) 1 calc R U P B 2
H31B H 0.595627 0.252907 0.484447 0.157 Uiso 0.427(3) 1 calc R U P B 2
H31C H 0.571174 0.245172 0.510273 0.157 Uiso 0.427(3) 1 calc R U P B 2
C3A C 0.3074(2) 0.3672(3) 0.0404(2) 0.157(3) Uani 0.505(3) 1 d . U P C 2
H3AA H 0.296858 0.369273 0.011761 0.235 Uiso 0.505(3) 1 calc R U P C 2
H3AB H 0.291782 0.348611 0.048246 0.235 Uiso 0.505(3) 1 calc R U P C 2
H3AC H 0.333808 0.357233 0.049817 0.235 Uiso 0.505(3) 1 calc R U P C 2
C35 C 0.5696(2) 0.3013(3) 0.5482(2) 0.132(3) Uani 0.427(3) 1 d . U P B 2
H35A H 0.543510 0.290399 0.537418 0.198 Uiso 0.427(3) 1 calc R U P B 2
H35B H 0.568992 0.329231 0.556329 0.198 Uiso 0.427(3) 1 calc R U P B 2
H35C H 0.585676 0.285254 0.570788 0.198 Uiso 0.427(3) 1 calc R U P B 2
C6A C 0.26492(19) 0.4210(3) 0.0491(2) 0.153(3) Uani 0.505(3) 1 d . U P C 2
H6AA H 0.256260 0.440620 0.027705 0.230 Uiso 0.505(3) 1 calc R U P C 2
H6AB H 0.263454 0.432894 0.072518 0.230 Uiso 0.505(3) 1 calc R U P C 2
H6AC H 0.248482 0.397105 0.041384 0.230 Uiso 0.505(3) 1 calc R U P C 2
C15 C 0.67350(16) 0.1023(2) 0.4615(2) 0.102(3) Uani 0.340(2) 1 d D U P E 2
H15A H 0.678208 0.115121 0.440126 0.154 Uiso 0.340(2) 1 calc R U P E 2
H15B H 0.660045 0.076734 0.452323 0.154 Uiso 0.340(2) 1 calc R U P E 2
H15C H 0.698016 0.097177 0.483454 0.154 Uiso 0.340(2) 1 calc R U P E 2
C25 C 0.6482(3) 0.1244(4) 0.51421(19) 0.142(4) Uani 0.340(2) 1 d D U P E 2
H25A H 0.672612 0.112285 0.531327 0.213 Uiso 0.340(2) 1 calc R U P E 2
H25B H 0.627099 0.106277 0.512176 0.213 Uiso 0.340(2) 1 calc R U P E 2
H25C H 0.644847 0.150159 0.525180 0.213 Uiso 0.340(2) 1 calc R U P E 2
C36A C 0.1979(2) 0.4488(3) 0.1402(3) 0.173(4) Uani 0.474(3) 1 d . U P F 2
H36A H 0.224654 0.447502 0.142924 0.260 Uiso 0.474(3) 1 d R U P F 2
H36B H 0.195264 0.469822 0.157334 0.260 Uiso 0.474(3) 1 d R U P F 2
H36C H 0.181294 0.454882 0.112964 0.260 Uiso 0.474(3) 1 d R U P F 2
C37A C 0.16776(19) 0.3729(3) 0.1150(2) 0.143(3) Uani 0.474(3) 1 d . U P F 2
H37A H 0.161218 0.349153 0.126791 0.215 Uiso 0.474(3) 1 d R U P F 2
H37B H 0.186388 0.365323 0.104071 0.215 Uiso 0.474(3) 1 d R U P F 2
H37C H 0.144538 0.383383 0.094201 0.215 Uiso 0.474(3) 1 d R U P F 2
C38A C 0.15783(16) 0.4190(2) 0.1652(2) 0.117(2) Uani 0.474(3) 1 d . U P F 2
H38A H 0.135014 0.430360 0.144472 0.175 Uiso 0.474(3) 1 d R U P F 2
H38B H 0.168294 0.438510 0.186612 0.175 Uiso 0.474(3) 1 d R U P F 2
H38C H 0.150864 0.394280 0.175122 0.175 Uiso 0.474(3) 1 d R U P F 2
C47 C 0.37049(10) -0.16400(18) 0.25367(14) 0.116(2) Uani 0.436(4) 1 d D U P D 2
H47A H 0.359149 -0.165564 0.225028 0.174 Uiso 0.436(4) 1 d R U P D 2
H47B H 0.356649 -0.143994 0.262368 0.174 Uiso 0.436(4) 1 d R U P D 2
H47C H 0.368709 -0.190315 0.264668 0.174 Uiso 0.436(4) 1 d R U P D 2
C42 C 0.66694(19) 0.17324(19) 0.4750(3) 0.105(3) Uani 0.340(2) 1 d D U P E 2
H42A H 0.660356 0.192002 0.491705 0.157 Uiso 0.340(2) 1 calc R U P E 2
H42B H 0.657257 0.183633 0.448207 0.157 Uiso 0.340(2) 1 calc R U P E 2
H42C H 0.694860 0.170316 0.484990 0.157 Uiso 0.340(2) 1 calc R U P E 2
C36B C 0.19390(15) 0.42565(19) 0.11433(16) 0.112(2) Uani 0.526(3) 1 d . U P F 3
H36D H 0.202691 0.403956 0.102093 0.168 Uiso 0.526(3) 1 calc R U P F 3
H36E H 0.213626 0.446569 0.123643 0.168 Uiso 0.526(3) 1 calc R U P F 3
H36F H 0.170172 0.437182 0.095111 0.168 Uiso 0.526(3) 1 calc R U P F 3
C37B C 0.15106(17) 0.3895(2) 0.1444(3) 0.167(3) Uani 0.526(3) 1 d . U P F 3
H37D H 0.139272 0.391269 0.163489 0.250 Uiso 0.526(3) 1 d R U P F 3
H37E H 0.158152 0.361609 0.142279 0.250 Uiso 0.526(3) 1 d R U P F 3
H37F H 0.132762 0.398869 0.118819 0.250 Uiso 0.526(3) 1 d R U P F 3
C38B C 0.1788(2) 0.4500(2) 0.1715(2) 0.158(3) Uani 0.526(3) 1 d . U P F 3
H38D H 0.155490 0.463692 0.153938 0.237 Uiso 0.526(3) 1 calc R U P F 3
H38E H 0.200732 0.468282 0.178093 0.237 Uiso 0.526(3) 1 calc R U P F 3
H38F H 0.175849 0.442020 0.195487 0.237 Uiso 0.526(3) 1 calc R U P F 3
C30 C 0.41320(13) 0.29411(10) 0.53638(9) 0.1532(16) Uani 1 1 d . U . . .
H30A H 0.390329 0.277008 0.527851 0.230 Uiso 1 1 calc R U . . .
H30B H 0.424751 0.295307 0.565030 0.230 Uiso 1 1 calc R U . . .
H30C H 0.431737 0.282858 0.526842 0.230 Uiso 1 1 calc R U . . .
C33 C 0.39183(8) 0.36528(11) 0.53902(9) 0.1252(15) Uani 0.644(4) 1 d D U P G 1
H33A H 0.391292 0.390370 0.525008 0.188 Uiso 0.644(4) 1 calc R U P G 1
H33B H 0.410322 0.367754 0.566208 0.188 Uiso 0.644(4) 1 calc R U P G 1
H33C H 0.366288 0.359931 0.538548 0.188 Uiso 0.644(4) 1 calc R U P G 1
C6 C 0.45162(10) 0.35639(15) 0.54800(13) 0.238(3) Uani 1 1 d D U . . .
H6A H 0.471113 0.337576 0.547143 0.358 Uiso 1 1 d R U . . .
H6B H 0.454783 0.360216 0.575243 0.358 Uiso 1 1 d R U . . .
H6C H 0.454453 0.382196 0.536853 0.358 Uiso 1 1 d R U . . .
C59 C 0.23656(11) 0.20791(11) 0.06459(9) 0.1463(6) Uani 1 1 d . U . . .
H59A H 0.255642 0.194097 0.057441 0.219 Uiso 1 1 calc R U . . .
H59B H 0.218437 0.222238 0.041743 0.219 Uiso 1 1 calc R U . . .
H59C H 0.222678 0.188145 0.073535 0.219 Uiso 1 1 calc R U . . .
C38 C 0.23181(10) 0.26802(11) 0.10123(10) 0.1469(6) Uani 1 1 d . U . . .
H38G H 0.215129 0.256582 0.113041 0.220 Uiso 1 1 calc R U . . .
H38H H 0.216050 0.279827 0.075777 0.220 Uiso 1 1 calc R U . . .
H38I H 0.248058 0.288890 0.118449 0.220 Uiso 1 1 calc R U . . .
C40 C 0.28296(11) 0.25857(11) 0.07881(10) 0.1494(6) Uani 1 1 d . U . . .
H40A H 0.305674 0.268928 0.100434 0.224 Uiso 1 1 calc R U . . .
H40B H 0.269058 0.280930 0.062036 0.224 Uiso 1 1 calc R U . . .
H40C H 0.290895 0.239447 0.063426 0.224 Uiso 1 1 calc R U . . .
C33A C 0.3498(2) 0.3228(3) 0.5139(2) 0.123(3) Uani 0.356(4) 1 d . U P G 2
H33D H 0.333864 0.346960 0.505276 0.185 Uiso 0.356(4) 1 d R U P G 2
H33E H 0.349564 0.313450 0.538766 0.185 Uiso 0.356(4) 1 d R U P G 2
H33F H 0.339494 0.301630 0.494086 0.185 Uiso 0.356(4) 1 d R U P G 2
C36 C 0.30950(10) 0.27963(11) 0.40651(9) 0.1433(13) Uani 1 1 d . U . . .
H36G H 0.285418 0.268121 0.387909 0.215 Uiso 1 1 d R U . . .
H36H H 0.329998 0.259611 0.412719 0.215 Uiso 1 1 d R U . . .
H36I H 0.316098 0.303371 0.394859 0.215 Uiso 1 1 d R U . . .
N38 N 0.30041(13) 0.30171(19) 0.47185(13) 0.262(2) Uani 1 1 d . U . . .
C37 C 0.30431(13) 0.29153(16) 0.44233(15) 0.1784(19) Uani 1 1 d . U . . .
C1 C 0.51148(16) -0.06324(11) 0.27507(16) 0.125(2) Uani 0.5 1 d D U P H -1
H1C H 0.503653 -0.066400 0.246771 0.188 Uiso 0.5 1 calc R U P H -1
H1D H 0.533831 -0.045448 0.285407 0.188 Uiso 0.5 1 calc R U P H -1
H1E H 0.490320 -0.051529 0.280314 0.188 Uiso 0.5 1 calc R U P H -1
C2 C 0.5219(3) -0.10457(11) 0.29502(14) 0.230(3) Uani 0.5 1 d D U P H -1
N3 N 0.5228(3) -0.13341(16) 0.31713(17) 0.311(4) Uani 0.5 1 d D U P H -1
O4 O 0.48399(4) 0.20793(5) 0.31504(5) 0.0907(6) Uani 1 1 d G . . . .
H4D H 0.490047 0.188807 0.302560 0.136 Uiso 1 1 d DG U . . .
H4E H 0.487284 0.197366 0.337527 0.136 Uiso 1 1 d G U . . .
O6 O 0.42601(7) 0.33346(8) 0.24731(8) 0.1526(12) Uani 1 1 d G . . . .
H6D H 0.449460 0.325695 0.260680 0.229 Uiso 1 1 d G U . . .
H6E H 0.426486 0.359304 0.251083 0.229 Uiso 1 1 d G U . . .
O3 O 0.49857(10) 0.28458(9) 0.35107(12) 0.217(2) Uani 1 1 d G . . . .
H3A H 0.489071 0.261268 0.341436 0.326 Uiso 1 1 d G U . . .
H3B H 0.523150 0.280487 0.362295 0.326 Uiso 1 1 d G U . . .
O5 O 0.39538(9) 0.25400(10) 0.22202(11) 0.2286(18) Uani 1 1 d G . . . .
H5A H 0.383690 0.253621 0.196645 0.343 Uiso 1 1 d G U . . .
H5B H 0.404327 0.278342 0.227460 0.343 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti2 3.2319(5) . ?
Ti1 O00B 2.1223(11) . ?
Ti1 O00C 2.0950(12) . ?
Ti1 O00E 1.8732(12) . ?
Ti1 O00I 1.8323(11) . ?
Ti1 O00M 1.8024(12) . ?
Ti1 O009 2.1107(12) 2_655 ?
Ti2 Ti3 3.0894(5) . ?
Ti2 O00A 1.9635(11) . ?
Ti2 O00B 1.9954(12) . ?
Ti2 O00E 2.1302(11) . ?
Ti2 O00J 1.8747(12) . ?
Ti2 O00U 2.1909(13) . ?
Ti2 O00Y 1.7682(13) . ?
Ti3 Ti4 3.1378(5) . ?
Ti3 O00A 2.0190(10) . ?
Ti3 O00D 2.0027(13) . ?
Ti3 O00E 1.8928(12) . ?
Ti3 O00Q 2.0206(13) . ?
Ti3 O00R 1.7904(11) . ?
Ti3 O00V 2.0515(14) . ?
Ti4 O00A 1.8760(12) . ?
Ti4 O00D 2.1150(10) . ?
Ti4 O00F 2.1166(12) . ?
Ti4 O00G 2.0951(13) . ?
Ti4 O00L 1.8354(10) . ?
Ti4 O00P 1.7831(14) . ?
Ti5 Ti6 3.1588(5) . ?
Ti5 O00H 2.0919(13) . ?
Ti5 O00K 2.1067(13) . ?
Ti5 O00N 2.1405(11) . ?
Ti5 O00O 1.8649(14) . ?
Ti5 O00X 1.8378(12) . ?
Ti5 O011 1.7936(14) . ?
Ti6 Ti7 3.0719(6) . ?
Ti6 O00N 1.9918(14) . ?
Ti6 O00O 2.0444(11) . ?
Ti6 O00S 1.9095(15) . ?
Ti6 O65 1.930(2) . ?
Ti6 C26 2.704(3) . ?
Ti6 O1 2.134(2) . ?
Ti6 O2 1.7768(17) . ?
Ti6 O1A 1.738(4) . ?
Ti7 Ti8 3.2181(6) . ?
Ti7 O00O 1.9523(14) . ?
Ti7 O00S 2.1176(11) . ?
Ti7 O00W 1.9976(14) . ?
Ti7 O013 1.8197(17) . ?
Ti7 O63 1.8375(16) . ?
Ti7 O64 2.246(2) . ?
Ti8 O00S 1.8705(14) . ?
Ti8 O00T 2.1134(15) . ?
Ti8 O00W 2.1186(11) . ?
Ti8 O00Z 1.7954(15) . ?
Ti8 O010 2.1258(16) 2_655 ?
Ti8 O012 1.8273(12) . ?
O00B C018 1.3939(18) . ?
O00C C016 1.2621(16) . ?
O00D C01T 1.3985(18) . ?
O00F C015 1.252(2) . ?
O00G C01A 1.242(2) . ?
O00H C01A 1.247(2) . ?
O00I C01O 1.3719(18) . ?
O00J C80 1.3901(17) . ?
O00K C015 1.246(2) . ?
O00L C01X 1.3571(19) . ?
O00M C01K 1.355(2) . ?
O00N C82 1.411(3) . ?
O00P C025 1.374(2) . ?
O00Q C24 1.258(2) . ?
O00R C01J 1.359(2) . ?
O00T C01D 1.2546(19) . ?
O00U C24 1.2466(18) . ?
O00V H00A 0.8849 . ?
O00V H00B 0.8857 . ?
O00W C022 1.382(2) . ?
O00X C02I 1.3582(19) . ?
O00Y C04R 1.416(3) . ?
O00Z C03A 1.342(2) . ?
O009 C014 1.2497(16) . ?
O010 C020 1.254(2) . ?
O011 C02J 1.355(3) . ?
O012 C16 1.382(3) . ?
O013 C03O 1.371(3) . ?
C62 C01T 1.428(3) . ?
C62 C02K 1.518(2) . ?
C62 C02N 1.401(2) . ?
O63 C13 1.461(4) . ?
O64 C26 1.288(3) . ?
O65 C26 1.172(3) . ?
C01A C015 1.538(3) . ?
C01B C01T 1.369(2) . ?
C01B C026 1.408(2) . ?
C01B C74 1.505(3) . ?
C01D C020 1.544(4) . ?
C01F C01J 1.389(3) . ?
C01F C73 1.380(2) . ?
C01F C74 1.510(3) . ?
C01J C71 1.401(3) . ?
C01K C01Q 1.388(3) . ?
C01K C01R 1.404(3) . ?
C01O C02X 1.412(3) . ?
C01O C72 1.390(2) . ?
C01Q C02S 1.506(3) . ?
C01Q C035 1.407(3) . ?
C01R C70 1.396(3) . ?
C01R C75 1.509(3) . ?
C01S C01X 1.394(2) . ?
C01S C02O 1.399(2) . ?
C01S C81 1.526(3) . ?
C01X C02G 1.396(3) . ?
C02B C02J 1.391(3) . ?
C02B C02P 1.402(4) . ?
C02B C03E 1.496(3) . ?
C02C C025 1.394(3) . ?
C02C C033 1.369(3) . ?
C02C C034 1.522(3) . ?
C02E C02J 1.392(2) . ?
C02E C02U 1.512(3) . ?
C02E C031 1.411(3) . ?
C02F H02F 0.9500 . ?
C02F C039 1.388(3) . ?
C02F C76 1.392(2) . ?
C02G C034 1.515(3) . ?
C02G C038 1.418(3) . ?
C02H C03I 1.518(3) . ?
C02H C03W 1.392(3) . ?
C02H C022 1.398(3) . ?
C02I C02L 1.403(3) . ?
C02I C03B 1.415(3) . ?
C02K H02A 0.9900 . ?
C02K H02B 0.9900 . ?
C02K C024 1.524(3) . ?
C02L C02U 1.497(3) . ?
C02L C044 1.398(3) . ?
C02M H02M 0.9500 . ?
C02M C039 1.389(3) . ?
C02M C77 1.377(2) . ?
C02N H02N 0.9500 . ?
C02N C02Z 1.364(3) . ?
C02O H02O 0.9500 . ?
C02O C03L 1.393(3) . ?
C02P H02P 0.9500 . ?
C02P C030 1.392(3) . ?
C02Q H02Q 0.9500 . ?
C02Q C027 1.400(2) . ?
C02Q C032 1.382(3) . ?
C02R H02C 0.9900 . ?
C02R H02D 0.9900 . ?
C02R C71 1.503(3) . ?
C02R C72 1.513(3) . ?
C02S H02E 0.9900 . ?
C02S H02G 0.9900 . ?
C02S C02X 1.519(3) . ?
C02U H02H 0.9900 . ?
C02U H02I 0.9900 . ?
C02V C03A 1.406(3) . ?
C02V C03I 1.516(3) . ?
C02V C04P 1.373(3) . ?
C02W C03F 1.400(3) . ?
C02W C033 1.387(3) . ?
C02W C046 1.528(3) . ?
C02X C049 1.389(3) . ?
C02Y C03C 1.391(3) . ?
C02Y C71 1.407(2) . ?
C02Z C04A 1.528(3) . ?
C02Z C026 1.383(3) . ?
C03A C040 1.410(3) . ?
C03B C03P 1.412(3) . ?
C03B C041 1.501(3) . ?
C03C C3 1.526(4) . ?
C03C C73 1.394(3) . ?
C03D H03A 0.9900 . ?
C03D H03B 0.9900 . ?
C03D C03G 1.535(3) . ?
C03D C028 1.489(3) . ?
C03E H03C 0.9900 . ?
C03E H03D 0.9900 . ?
C03E C037 1.539(3) . ?
C03F H03F 0.9500 . ?
C03F C024 1.393(3) . ?
C03G C19 1.380(4) . ?
C03G C036 1.379(3) . ?
C03H H03H 0.9500 . ?
C03H C04J 1.364(4) . ?
C03H C028 1.408(3) . ?
C03I H03E 0.9900 . ?
C03I H03G 0.9900 . ?
C03J C44 1.530(3) . ?
C03J C035 1.407(3) . ?
C03J C70 1.370(3) . ?
C03L C04H 1.546(3) . ?
C03L C038 1.394(3) . ?
C03M H03I 0.9900 . ?
C03M H03J 0.9900 . ?
C03M C03Q 1.523(3) . ?
C03M C029 1.521(3) . ?
C03N H03N 0.9500 . ?
C03N C03V 1.366(3) . ?
C03N C029 1.384(3) . ?
C03O C03Q 1.405(3) . ?
C03O C03U 1.426(3) . ?
C03P H03P 0.9500 . ?
C03P C042 1.356(4) . ?
C03Q C043 1.379(3) . ?
C03R C032 1.529(2) . ?
C03R C55 1.490(5) . ?
C03R C56 1.529(5) . ?
C03R C57 1.578(4) . ?
C03R C15 1.579(8) . ?
C03R C25 1.462(8) . ?
C03R C42 1.584(7) . ?
C03S H03S 0.9500 . ?
C03S C04N 1.373(3) . ?
C03S C72 1.387(3) . ?
C03T C04T 1.533(3) . ?
C03T C04X 1.536(3) . ?
C03T C030 1.537(4) . ?
C03T C051 1.501(4) . ?
C03U C04C 1.403(3) . ?
C03U C041 1.495(3) . ?
C03V C03W 1.408(4) . ?
C03V C05H 1.519(4) . ?
C03W H03W 0.9500 . ?
C03X C04D 1.385(4) . ?
C03X C036 1.418(3) . ?
C03X C053 1.526(3) . ?
C03Y H03Y 0.9500 . ?
C03Y C04J 1.391(3) . ?
C03Y C037 1.378(3) . ?
C03Z C04D 1.384(3) . ?
C03Z C7 1.529(4) . ?
C03Z C19 1.363(3) . ?
C04A C04L 1.589(4) . ?
C04A C04Z 1.515(4) . ?
C04A C059 1.489(5) . ?
C04B C04C 1.397(4) . ?
C04B C043 1.400(3) . ?
C04B C53 1.531(4) . ?
C04C H04C 0.9500 . ?
C04D H04D 0.9500 . ?
C44 C21 1.476(5) . ?
C44 C63 1.511(4) . ?
C44 C64 1.530(8) . ?
C44 C47 1.733(5) . ?
C04H C05A 1.529(5) . ?
C04H C05D 1.527(4) . ?
C04H C05G 1.480(4) . ?
C04I C04Q 1.496(3) . ?
C04I C039 1.567(3) . ?
C04I C050 1.537(4) . ?
C04I C055 1.516(4) . ?
C04J C5 1.524(4) . ?
C04L H04A 0.9800 . ?
C04L H04B 0.9800 . ?
C04L H04E 0.9800 . ?
C04N C049 1.396(3) . ?
C04N C51 1.549(4) . ?
C04O H04F 0.9800 . ?
C04O H04G 0.9800 . ?
C04O H04H 0.9800 . ?
C04O C046 1.560(3) . ?
C04P H04P 0.9500 . ?
C04P C20 1.415(4) . ?
C04Q H04I 0.9800 . ?
C04Q H04J 0.9800 . ?
C04Q H04K 0.9800 . ?
C04R H04R 1.0000 . ?
C04R C05E 1.529(4) . ?
C04R C05J 1.484(5) . ?
C04S H04L 0.9800 . ?
C04S H04M 0.9800 . ?
C04S H04N 0.9800 . ?
C04S C046 1.547(4) . ?
C04T H04O 0.9800 . ?
C04T H04Q 0.9800 . ?
C04T H04S 0.9800 . ?
C04U H04U 0.9500 . ?
C04U C20 1.397(4) . ?
C04U C040 1.389(3) . ?
C04X H04T 0.9800 . ?
C04X H04V 0.9800 . ?
C04X H04W 0.9800 . ?
C04Y H04X 0.9800 . ?
C04Y H04Y 0.9800 . ?
C04Y H 0.9800 . ?
C04Y C046 1.542(3) . ?
C04Z H04Z 0.9800 . ?
C04Z HA 0.9800 . ?
C04Z HB 0.9800 . ?
C05A H05A 0.9800 . ?
C05A H05B 0.9800 . ?
C05A H05C 0.9800 . ?
C05D H05D 0.9800 . ?
C05D H05E 0.9800 . ?
C05D H05F 0.9800 . ?
C05E H05G 0.9800 . ?
C05E H05H 0.9800 . ?
C05E H05I 0.9800 . ?
C05G H05J 0.9800 . ?
C05G H05K 0.9800 . ?
C05G H05L 0.9800 . ?
C05H C11 1.517(6) . ?
C05H C22 1.525(5) . ?
C05H C057 1.483(4) . ?
C05J H05M 0.9800 . ?
C05J H05N 0.9800 . ?
C05J H05O 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C27 1.458(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C54 1.466(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.519(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.492(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C014 C016 1.505(3) . ?
C16 C34 1.386(3) . ?
C16 C54 1.400(3) . ?
C017 C78 1.508(3) . ?
C017 C79 1.387(2) . ?
C017 C80 1.411(3) . ?
C17 H17 0.9500 . ?
C17 C41 1.363(4) . ?
C17 C54 1.371(4) . ?
C018 C76 1.403(3) . ?
C018 C77 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C34 1.322(4) . ?
C18 C41 1.400(4) . ?
C19 O2 1.359(3) . ?
C19 O1A 1.657(5) . ?
C20 C50 1.549(4) . ?
C022 C029 1.402(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C51 1.552(7) . ?
C024 C025 1.388(2) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C026 H026 0.9500 . ?
C027 C80 1.391(3) . ?
C027 C81 1.497(3) . ?
C27 C29 1.544(7) . ?
C27 C41 1.546(5) . ?
C27 C58 1.471(6) . ?
C28 C042 1.566(3) . ?
C28 C36A 1.479(10) . ?
C28 C37A 1.679(9) . ?
C28 C38A 1.474(8) . ?
C28 C36B 1.536(7) . ?
C28 C37B 1.433(8) . ?
C28 C38B 1.689(9) . ?
C028 C82 1.411(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C3 C59 1.457(5) . ?
C3 C38 1.452(5) . ?
C3 C40 1.590(6) . ?
C030 C031 1.382(3) . ?
C031 H031 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C032 C79 1.399(3) . ?
C033 H033 0.9500 . ?
C034 H03K 0.9900 . ?
C034 H03L 0.9900 . ?
C34 C047 1.539(4) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C037 C82 1.379(3) . ?
C038 H038 0.9500 . ?
C040 C047 1.476(3) . ?
C5 C30 1.428(4) . ?
C5 C33 1.396(5) . ?
C5 C6 1.887(5) . ?
C5 C33A 1.954(9) . ?
C041 H04 0.9900 . ?
C041 HC 0.9900 . ?
C042 C044 1.415(4) . ?
C043 H043 0.9500 . ?
C43 H43A 0.9799 . ?
C43 H43B 0.9806 . ?
C43 H43C 0.9800 . ?
C43 C50 1.534(8) . ?
C044 H044 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C50 1.343(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C51 1.529(5) . ?
C047 H1 0.9900 . ?
C047 HD 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C51 1.369(6) . ?
C049 H049 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.605(6) . ?
C050 H05P 0.9800 . ?
C050 H05Q 0.9800 . ?
C050 H05R 0.9800 . ?
C051 H05S 0.9800 . ?
C051 H05T 0.9800 . ?
C051 H05U 0.9800 . ?
C53 C8 1.495(8) . ?
C53 C9 1.483(5) . ?
C53 C10 1.423(6) . ?
C53 C1A 1.606(9) . ?
C53 C3A 1.530(9) . ?
C53 C6A 1.556(8) . ?
C053 C32 1.730(7) . ?
C053 C39 1.470(6) . ?
C053 C65 1.512(6) . ?
C053 C61 1.506(6) . ?
C053 C31 1.365(7) . ?
C053 C35 1.782(10) . ?
C055 H05V 0.9800 . ?
C055 H05W 0.9800 . ?
C055 H05X 0.9800 . ?
C057 H05Y 0.9800 . ?
C057 HE 0.9800 . ?
C057 HF 0.9800 . ?
C059 H05Z 0.9800 . ?
C059 HG 0.9800 . ?
C059 HH 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C70 H70 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.521(2) . ?
C77 C78 1.524(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
O1 H1A 0.8903 . ?
O1 H1B 0.8907 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C36A H36A 0.9799 . ?
C36A H36B 0.9798 . ?
C36A H36C 0.9801 . ?
C37A H37A 0.9801 . ?
C37A H37B 0.9795 . ?
C37A H37C 0.9799 . ?
C38A H38A 0.9796 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9802 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9795 . ?
C47 H47C 0.9798 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9807 . ?
C37B H37E 0.9791 . ?
C37B H37F 0.9802 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C6 H6A 0.9796 . ?
C6 H6B 0.9808 . ?
C6 H6C 0.9779 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C38 H38G 0.9800 . ?
C38 H38H 0.9800 . ?
C38 H38I 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C33A H33D 0.9806 . ?
C33A H33E 0.9801 . ?
C33A H33F 0.9803 . ?
C36 H36G 0.9802 . ?
C36 H36H 0.9802 . ?
C36 H36I 0.9801 . ?
C36 C37 1.477(7) . ?
N38 H33F 1.3840 . ?
N38 C37 1.214(7) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C2 1.538(5) . ?
C2 N3 1.255(6) . ?
O4 H4D 0.8708 . ?
O4 H4E 0.8699 . ?
O6 H6D 0.8699 . ?
O6 H6E 0.8703 . ?
O3 H3A 0.8702 . ?
O3 H3B 0.8693 . ?
O5 H5A 0.8701 . ?
O5 H5B 0.8704 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00B Ti1 Ti2 36.92(3) . . ?
O00C Ti1 Ti2 120.38(3) . . ?
O00C Ti1 O00B 84.97(4) . . ?
O00C Ti1 O009 77.11(5) . 2_655 ?
O00E Ti1 Ti2 38.95(3) . . ?
O00E Ti1 O00B 75.86(4) . . ?
O00E Ti1 O00C 154.55(4) . . ?
O00E Ti1 O009 86.34(5) . 2_655 ?
O00I Ti1 Ti2 141.73(4) . . ?
O00I Ti1 O00B 178.04(5) . . ?
O00I Ti1 O00C 95.92(5) . . ?
O00I Ti1 O00E 102.78(5) . . ?
O00I Ti1 O009 88.04(5) . 2_655 ?
O00M Ti1 Ti2 98.12(4) . . ?
O00M Ti1 O00B 87.65(5) . . ?
O00M Ti1 O00C 88.66(5) . . ?
O00M Ti1 O00E 106.83(6) . . ?
O00M Ti1 O00I 94.11(5) . . ?
O00M Ti1 O009 165.76(5) . 2_655 ?
O009 Ti1 Ti2 88.72(3) 2_655 . ?
O009 Ti1 O00B 90.46(4) 2_655 . ?
Ti3 Ti2 Ti1 70.097(12) . . ?
O00A Ti2 Ti1 108.97(3) . . ?
O00A Ti2 Ti3 39.78(3) . . ?
O00A Ti2 O00B 148.64(4) . . ?
O00A Ti2 O00E 75.41(4) . . ?
O00A Ti2 O00U 86.78(5) . . ?
O00B Ti2 Ti1 39.71(3) . . ?
O00B Ti2 Ti3 109.55(3) . . ?
O00B Ti2 O00E 73.26(4) . . ?
O00B Ti2 O00U 88.41(5) . . ?
O00E Ti2 Ti1 33.56(3) . . ?
O00E Ti2 Ti3 37.09(3) . . ?
O00E Ti2 O00U 78.86(5) . . ?
O00J Ti2 Ti1 104.10(4) . . ?
O00J Ti2 Ti3 110.20(4) . . ?
O00J Ti2 O00A 92.86(5) . . ?
O00J Ti2 O00B 94.62(5) . . ?
O00J Ti2 O00E 106.21(5) . . ?
O00J Ti2 O00U 174.66(5) . . ?
O00U Ti2 Ti1 81.02(4) . . ?
O00U Ti2 Ti3 72.74(3) . . ?
O00Y Ti2 Ti1 136.00(5) . . ?
O00Y Ti2 Ti3 139.62(5) . . ?
O00Y Ti2 O00A 109.90(6) . . ?
O00Y Ti2 O00B 99.94(6) . . ?
O00Y Ti2 O00E 159.21(5) . . ?
O00Y Ti2 O00J 93.77(6) . . ?
O00Y Ti2 O00U 81.37(5) . . ?
Ti2 Ti3 Ti4 72.476(12) . . ?
O00A Ti3 Ti2 38.48(3) . . ?
O00A Ti3 Ti4 34.81(3) . . ?
O00A Ti3 O00Q 98.85(5) . . ?
O00A Ti3 O00V 85.61(5) . . ?
O00D Ti3 Ti2 108.85(3) . . ?
O00D Ti3 Ti4 41.71(3) . . ?
O00D Ti3 O00A 75.17(4) . . ?
O00D Ti3 O00Q 84.20(5) . . ?
O00D Ti3 O00V 102.62(5) . . ?
O00E Ti3 Ti2 42.74(3) . . ?
O00E Ti3 Ti4 114.44(3) . . ?
O00E Ti3 O00A 79.65(5) . . ?
O00E Ti3 O00D 150.53(5) . . ?
O00E Ti3 O00Q 84.79(5) . . ?
O00E Ti3 O00V 90.34(5) . . ?
O00Q Ti3 Ti2 84.22(3) . . ?
O00Q Ti3 Ti4 100.18(4) . . ?
O00Q Ti3 O00V 172.68(6) . . ?
O00R Ti3 Ti2 154.19(5) . . ?
O00R Ti3 Ti4 132.91(4) . . ?
O00R Ti3 O00A 164.03(5) . . ?
O00R Ti3 O00D 96.47(5) . . ?
O00R Ti3 O00E 111.46(6) . . ?
O00R Ti3 O00Q 93.71(5) . . ?
O00R Ti3 O00V 82.96(5) . . ?
O00V Ti3 Ti2 95.92(3) . . ?
O00V Ti3 Ti4 86.81(4) . . ?
O00A Ti4 Ti3 37.91(3) . . ?
O00A Ti4 O00D 75.59(4) . . ?
O00A Ti4 O00F 156.47(4) . . ?
O00A Ti4 O00G 92.33(5) . . ?
O00D Ti4 Ti3 39.05(3) . . ?
O00D Ti4 O00F 82.88(4) . . ?
O00F Ti4 Ti3 118.88(3) . . ?
O00G Ti4 Ti3 81.80(4) . . ?
O00G Ti4 O00D 86.99(4) . . ?
O00G Ti4 O00F 76.99(5) . . ?
O00L Ti4 Ti3 138.50(4) . . ?
O00L Ti4 O00A 103.49(5) . . ?
O00L Ti4 O00D 173.94(6) . . ?
O00L Ti4 O00F 96.91(5) . . ?
O00L Ti4 O00G 87.06(5) . . ?
O00P Ti4 Ti3 107.70(4) . . ?
O00P Ti4 O00A 102.79(6) . . ?
O00P Ti4 O00D 92.82(5) . . ?
O00P Ti4 O00F 87.45(5) . . ?
O00P Ti4 O00G 164.35(6) . . ?
O00P Ti4 O00L 93.22(5) . . ?
O00H Ti5 Ti6 82.65(3) . . ?
O00H Ti5 O00K 77.06(5) . . ?
O00H Ti5 O00N 88.08(5) . . ?
O00K Ti5 Ti6 118.01(3) . . ?
O00K Ti5 O00N 82.59(5) . . ?
O00N Ti5 Ti6 38.44(4) . . ?
O00O Ti5 Ti6 38.06(4) . . ?
O00O Ti5 O00H 90.48(6) . . ?
O00O Ti5 O00K 155.21(4) . . ?
O00O Ti5 O00N 75.57(5) . . ?
O00X Ti5 Ti6 140.25(5) . . ?
O00X Ti5 O00H 87.44(5) . . ?
O00X Ti5 O00K 96.77(5) . . ?
O00X Ti5 O00N 175.50(6) . . ?
O00X Ti5 O00O 104.08(6) . . ?
O011 Ti5 Ti6 105.59(4) . . ?
O011 Ti5 O00H 165.43(6) . . ?
O011 Ti5 O00K 88.41(6) . . ?
O011 Ti5 O00N 91.19(5) . . ?
O011 Ti5 O00O 103.43(6) . . ?
O011 Ti5 O00X 93.25(6) . . ?
Ti7 Ti6 Ti5 72.053(13) . . ?
O00N Ti6 Ti5 41.92(3) . . ?
O00N Ti6 Ti7 109.65(3) . . ?
O00N Ti6 O00O 75.22(5) . . ?
O00N Ti6 C26 91.79(8) . . ?
O00N Ti6 O1 100.32(7) . . ?
O00O Ti6 Ti5 34.22(4) . . ?
O00O Ti6 Ti7 38.69(4) . . ?
O00O Ti6 C26 83.30(6) . . ?
O00O Ti6 O1 80.47(6) . . ?
O00S Ti6 Ti5 113.45(4) . . ?
O00S Ti6 Ti7 42.87(3) . . ?
O00S Ti6 O00N 152.38(5) . . ?
O00S Ti6 O00O 79.24(5) . . ?
O00S Ti6 O65 89.62(8) . . ?
O00S Ti6 C26 74.80(8) . . ?
O00S Ti6 O1 85.51(7) . . ?
O65 Ti6 Ti5 102.16(6) . . ?
O65 Ti6 Ti7 87.73(5) . . ?
O65 Ti6 O00N 85.75(8) . . ?
O65 Ti6 O00O 102.38(6) . . ?
O65 Ti6 C26 22.24(7) . . ?
O65 Ti6 O1 173.82(8) . . ?
C26 Ti6 Ti5 92.73(6) . . ?
C26 Ti6 Ti7 65.57(6) . . ?
O1 Ti6 Ti5 83.31(5) . . ?
O1 Ti6 Ti7 91.28(5) . . ?
O1 Ti6 C26 156.49(8) . . ?
O2 Ti6 Ti5 130.45(7) . . ?
O2 Ti6 Ti7 154.73(8) . . ?
O2 Ti6 O00N 95.52(8) . . ?
O2 Ti6 O00O 158.03(7) . . ?
O2 Ti6 O00S 112.07(8) . . ?
O2 Ti6 O65 96.63(9) . . ?
O2 Ti6 C26 117.33(9) . . ?
O2 Ti6 O1 81.72(9) . . ?
O1A Ti6 Ti5 114.95(13) . . ?
O1A Ti6 Ti7 132.87(17) . . ?
O1A Ti6 O00N 100.53(16) . . ?
O1A Ti6 O00O 126.58(14) . . ?
O1A Ti6 O00S 103.06(17) . . ?
O1A Ti6 O65 130.76(15) . . ?
O1A Ti6 C26 149.64(14) . . ?
Ti6 Ti7 Ti8 70.900(14) . . ?
O00O Ti7 Ti6 40.88(3) . . ?
O00O Ti7 Ti8 110.16(3) . . ?
O00O Ti7 O00S 76.51(5) . . ?
O00O Ti7 O00W 150.08(5) . . ?
O00O Ti7 O64 85.47(7) . . ?
O00S Ti7 Ti6 37.84(4) . . ?
O00S Ti7 Ti8 33.68(4) . . ?
O00S Ti7 O64 80.63(6) . . ?
O00W Ti7 Ti6 109.89(4) . . ?
O00W Ti7 Ti8 39.93(3) . . ?
O00W Ti7 O00S 73.57(5) . . ?
O00W Ti7 O64 89.53(7) . . ?
O013 Ti7 Ti6 118.72(5) . . ?
O013 Ti7 Ti8 106.79(6) . . ?
O013 Ti7 O00O 96.45(7) . . ?
O013 Ti7 O00S 112.84(7) . . ?
O013 Ti7 O00W 95.21(7) . . ?
O013 Ti7 O63 91.01(8) . . ?
O013 Ti7 O64 166.49(7) . . ?
O63 Ti7 Ti6 134.81(7) . . ?
O63 Ti7 Ti8 135.42(6) . . ?
O63 Ti7 O00O 107.87(8) . . ?
O63 Ti7 O00S 155.41(8) . . ?
O63 Ti7 O00W 99.37(7) . . ?
O63 Ti7 O64 75.72(8) . . ?
O64 Ti7 Ti6 71.01(5) . . ?
O64 Ti7 Ti8 84.91(5) . . ?
O00S Ti8 Ti7 38.89(3) . . ?
O00S Ti8 O00T 154.88(5) . . ?
O00S Ti8 O00W 76.09(5) . . ?
O00S Ti8 O010 88.49(6) . 2_655 ?
O00T Ti8 Ti7 119.12(3) . . ?
O00T Ti8 O00W 83.74(5) . . ?
O00T Ti8 O010 76.92(6) . 2_655 ?
O00W Ti8 Ti7 37.25(4) . . ?
O00W Ti8 O010 90.98(5) . 2_655 ?
O00Z Ti8 Ti7 100.28(4) . . ?
O00Z Ti8 O00S 105.75(7) . . ?
O00Z Ti8 O00T 88.31(6) . . ?
O00Z Ti8 O00W 88.57(5) . . ?
O00Z Ti8 O010 165.18(7) . 2_655 ?
O00Z Ti8 O012 93.68(6) . . ?
O010 Ti8 Ti7 88.17(4) 2_655 . ?
O012 Ti8 Ti7 142.18(5) . . ?
O012 Ti8 O00S 103.48(6) . . ?
O012 Ti8 O00T 96.09(6) . . ?
O012 Ti8 O00W 177.74(7) . . ?
O012 Ti8 O010 86.78(6) . 2_655 ?
Ti2 O00A Ti3 101.73(5) . . ?
Ti4 O00A Ti2 146.99(6) . . ?
Ti4 O00A Ti3 107.28(5) . . ?
Ti2 O00B Ti1 103.38(4) . . ?
C018 O00B Ti1 130.02(10) . . ?
C018 O00B Ti2 126.53(10) . . ?
C016 O00C Ti1 114.86(11) . . ?
Ti3 O00D Ti4 99.25(4) . . ?
C01T O00D Ti3 129.10(10) . . ?
C01T O00D Ti4 131.62(11) . . ?
Ti1 O00E Ti2 107.49(5) . . ?
Ti1 O00E Ti3 149.33(5) . . ?
Ti3 O00E Ti2 100.17(5) . . ?
C015 O00F Ti4 115.37(12) . . ?
C01A O00G Ti4 115.98(13) . . ?
C01A O00H Ti5 115.97(13) . . ?
C01O O00I Ti1 135.87(12) . . ?
C80 O00J Ti2 132.04(11) . . ?
C015 O00K Ti5 115.56(13) . . ?
C01X O00L Ti4 133.94(11) . . ?
C01K O00M Ti1 138.96(12) . . ?
Ti6 O00N Ti5 99.65(6) . . ?
C82 O00N Ti5 131.36(11) . . ?
C82 O00N Ti6 128.67(10) . . ?
Ti5 O00O Ti6 107.72(6) . . ?
Ti5 O00O Ti7 147.55(6) . . ?
Ti7 O00O Ti6 100.43(5) . . ?
C025 O00P Ti4 138.59(11) . . ?
C24 O00Q Ti3 123.58(11) . . ?
C01J O00R Ti3 155.23(11) . . ?
Ti6 O00S Ti7 99.29(6) . . ?
Ti8 O00S Ti6 149.87(7) . . ?
Ti8 O00S Ti7 107.43(6) . . ?
C01D O00T Ti8 115.71(13) . . ?
C24 O00U Ti2 130.43(13) . . ?
Ti3 O00V H00A 109.9 . . ?
Ti3 O00V H00B 110.5 . . ?
H00A O00V H00B 103.5 . . ?
Ti7 O00W Ti8 102.82(6) . . ?
C022 O00W Ti7 126.63(10) . . ?
C022 O00W Ti8 130.41(11) . . ?
C02I O00X Ti5 131.49(12) . . ?
C04R O00Y Ti2 152.85(13) . . ?
C03A O00Z Ti8 139.38(16) . . ?
C014 O009 Ti1 115.14(12) . 2_655 ?
C020 O010 Ti8 115.75(13) . 2_655 ?
C02J O011 Ti5 138.65(12) . . ?
C16 O012 Ti8 134.57(16) . . ?
C03O O013 Ti7 137.39(15) . . ?
C01T C62 C02K 125.03(15) . . ?
C02N C62 C01T 115.81(16) . . ?
C02N C62 C02K 119.11(18) . . ?
C13 O63 Ti7 154.80(18) . . ?
C26 O64 Ti7 123.26(18) . . ?
C26 O65 Ti6 119.2(2) . . ?
O00G C01A O00H 128.18(19) . . ?
O00G C01A C015 116.16(16) . . ?
O00H C01A C015 115.64(15) . . ?
C01T C01B C026 118.34(19) . . ?
C01T C01B C74 123.52(15) . . ?
C026 C01B C74 118.14(16) . . ?
O00T C01D O00T 127.6(2) . 2_655 ?
O00T C01D C020 116.18(12) 2_655 . ?
O00T C01D C020 116.19(12) . . ?
C01J C01F C74 120.38(14) . . ?
C73 C01F C01J 117.53(18) . . ?
C73 C01F C74 121.97(17) . . ?
O00R C01J C01F 120.88(17) . . ?
O00R C01J C71 117.75(16) . . ?
C01F C01J C71 121.33(16) . . ?
O00M C01K C01Q 118.52(16) . . ?
O00M C01K C01R 118.54(16) . . ?
C01Q C01K C01R 122.91(17) . . ?
O00I C01O C02X 120.39(15) . . ?
O00I C01O C72 118.41(16) . . ?
C72 C01O C02X 121.19(15) . . ?
C01K C01Q C02S 122.01(17) . . ?
C01K C01Q C035 117.02(18) . . ?
C035 C01Q C02S 120.00(19) . . ?
C01K C01R C75 121.21(16) . . ?
C70 C01R C01K 116.87(17) . . ?
C70 C01R C75 121.70(16) . . ?
C01X C01S C02O 117.83(19) . . ?
C01X C01S C81 119.13(15) . . ?
C02O C01S C81 122.78(16) . . ?
O00D C01T C62 118.95(14) . . ?
C01B C01T O00D 119.40(17) . . ?
C01B C01T C62 121.63(15) . . ?
O00L C01X C01S 117.00(17) . . ?
O00L C01X C02G 120.57(15) . . ?
C01S C01X C02G 122.40(15) . . ?
C02J C02B C02P 117.59(17) . . ?
C02J C02B C03E 119.6(2) . . ?
C02P C02B C03E 122.78(19) . . ?
C025 C02C C034 121.3(2) . . ?
C033 C02C C025 117.09(17) . . ?
C033 C02C C034 120.72(18) . . ?
C02J C02E C02U 121.3(2) . . ?
C02J C02E C031 116.47(19) . . ?
C031 C02E C02U 121.78(17) . . ?
C039 C02F H02F 118.3 . . ?
C039 C02F C76 123.45(19) . . ?
C76 C02F H02F 118.3 . . ?
C01X C02G C034 123.71(16) . . ?
C01X C02G C038 117.31(17) . . ?
C038 C02G C034 118.4(2) . . ?
C03W C02H C03I 119.1(2) . . ?
C03W C02H C022 117.2(2) . . ?
C022 C02H C03I 123.63(18) . . ?
O00X C02I C02L 121.03(19) . . ?
O00X C02I C03B 117.02(18) . . ?
C02L C02I C03B 121.94(16) . . ?
O011 C02J C02B 117.67(16) . . ?
O011 C02J C02E 119.14(18) . . ?
C02B C02J C02E 123.1(2) . . ?
C62 C02K H02A 108.8 . . ?
C62 C02K H02B 108.8 . . ?
C62 C02K C024 113.80(15) . . ?
H02A C02K H02B 107.7 . . ?
C024 C02K H02A 108.8 . . ?
C024 C02K H02B 108.8 . . ?
C02I C02L C02U 122.04(17) . . ?
C044 C02L C02I 117.6(2) . . ?
C044 C02L C02U 120.1(2) . . ?
C039 C02M H02M 118.9 . . ?
C77 C02M H02M 118.9 . . ?
C77 C02M C039 122.21(17) . . ?
C62 C02N H02N 117.6 . . ?
C02Z C02N C62 124.7(2) . . ?
C02Z C02N H02N 117.6 . . ?
C01S C02O H02O 118.7 . . ?
C03L C02O C01S 122.64(18) . . ?
C03L C02O H02O 118.7 . . ?
C02B C02P H02P 119.1 . . ?
C030 C02P C02B 121.8(2) . . ?
C030 C02P H02P 119.1 . . ?
C027 C02Q H02Q 118.6 . . ?
C032 C02Q H02Q 118.6 . . ?
C032 C02Q C027 122.84(18) . . ?
H02C C02R H02D 107.2 . . ?
C71 C02R H02C 107.9 . . ?
C71 C02R H02D 107.9 . . ?
C71 C02R C72 117.63(17) . . ?
C72 C02R H02C 107.9 . . ?
C72 C02R H02D 107.9 . . ?
C01Q C02S H02E 106.8 . . ?
C01Q C02S H02G 106.8 . . ?
C01Q C02S C02X 122.2(2) . . ?
H02E C02S H02G 106.6 . . ?
C02X C02S H02E 106.8 . . ?
C02X C02S H02G 106.8 . . ?
C02E C02U H02H 107.1 . . ?
C02E C02U H02I 107.1 . . ?
C02L C02U C02E 120.90(19) . . ?
C02L C02U H02H 107.1 . . ?
C02L C02U H02I 107.1 . . ?
H02H C02U H02I 106.8 . . ?
C03A C02V C03I 119.65(18) . . ?
C04P C02V C03A 117.9(2) . . ?
C04P C02V C03I 122.11(19) . . ?
C03F C02W C046 119.69(17) . . ?
C033 C02W C03F 116.8(2) . . ?
C033 C02W C046 123.46(19) . . ?
C01O C02X C02S 122.05(16) . . ?
C049 C02X C01O 116.35(17) . . ?
C049 C02X C02S 120.54(17) . . ?
C03C C02Y C71 121.6(2) . . ?
C02N C02Z C04A 121.0(2) . . ?
C02N C02Z C026 116.80(17) . . ?
C026 C02Z C04A 122.15(19) . . ?
O00Z C03A C02V 118.00(17) . . ?
O00Z C03A C040 119.18(18) . . ?
C02V C03A C040 122.82(19) . . ?
C02I C03B C041 119.11(16) . . ?
C03P C03B C02I 117.0(2) . . ?
C03P C03B C041 123.6(2) . . ?
C02Y C03C C3 120.5(2) . . ?
C02Y C03C C73 116.97(18) . . ?
C73 C03C C3 122.5(2) . . ?
H03A C03D H03B 107.4 . . ?
C03G C03D H03A 108.4 . . ?
C03G C03D H03B 108.4 . . ?
C028 C03D H03A 108.4 . . ?
C028 C03D H03B 108.4 . . ?
C028 C03D C03G 115.64(17) . . ?
C02B C03E H03C 108.9 . . ?
C02B C03E H03D 108.9 . . ?
C02B C03E C037 113.46(16) . . ?
H03C C03E H03D 107.7 . . ?
C037 C03E H03C 108.9 . . ?
C037 C03E H03D 108.9 . . ?
C02W C03F H03F 118.7 . . ?
C024 C03F C02W 122.54(17) . . ?
C024 C03F H03F 118.7 . . ?
C19 C03G C03D 121.52(17) . . ?
C036 C03G C03D 120.5(2) . . ?
C036 C03G C19 117.97(19) . . ?
C04J C03H H03H 118.3 . . ?
C04J C03H C028 123.39(19) . . ?
C028 C03H H03H 118.3 . . ?
C02H C03I C02V 113.9(2) . . ?
C02H C03I H03E 108.8 . . ?
C02H C03I H03G 108.8 . . ?
C02V C03I H03E 108.8 . . ?
C02V C03I H03G 108.8 . . ?
H03E C03I H03G 107.7 . . ?
C035 C03J C44 121.3(2) . . ?
C70 C03J C44 121.2(2) . . ?
C70 C03J C035 117.48(18) . . ?
C02O C03L C04H 119.95(19) . . ?
C02O C03L C038 117.62(18) . . ?
C038 C03L C04H 122.4(2) . . ?
H03I C03M H03J 107.8 . . ?
C03Q C03M H03I 109.0 . . ?
C03Q C03M H03J 109.0 . . ?
C03Q C03M C029 113.10(16) . . ?
C029 C03M H03I 109.0 . . ?
C029 C03M H03J 109.0 . . ?
C03V C03N H03N 119.1 . . ?
C03V C03N C029 121.7(2) . . ?
C029 C03N H03N 119.1 . . ?
O013 C03O C03Q 120.74(17) . . ?
O013 C03O C03U 120.4(2) . . ?
C03Q C03O C03U 118.3(2) . . ?
C03B C03P H03P 118.6 . . ?
C042 C03P C03B 122.9(2) . . ?
C042 C03P H03P 118.6 . . ?
C03O C03Q C03M 119.06(19) . . ?
C043 C03Q C03M 120.0(2) . . ?
C043 C03Q C03O 120.93(19) . . ?
C032 C03R C56 109.0(2) . . ?
C032 C03R C57 107.8(2) . . ?
C032 C03R C15 110.2(3) . . ?
C032 C03R C42 105.6(3) . . ?
C55 C03R C032 114.4(2) . . ?
C55 C03R C56 110.9(3) . . ?
C55 C03R C57 105.2(3) . . ?
C56 C03R C57 109.4(3) . . ?
C15 C03R C42 101.4(4) . . ?
C25 C03R C032 111.8(4) . . ?
C25 C03R C15 118.2(5) . . ?
C25 C03R C42 108.4(6) . . ?
C04N C03S H03S 118.8 . . ?
C04N C03S C72 122.46(19) . . ?
C72 C03S H03S 118.8 . . ?
C04T C03T C04X 105.9(2) . . ?
C04T C03T C030 112.63(19) . . ?
C04X C03T C030 108.2(2) . . ?
C051 C03T C04T 109.9(2) . . ?
C051 C03T C04X 109.9(2) . . ?
C051 C03T C030 110.2(2) . . ?
C03O C03U C041 119.67(19) . . ?
C04C C03U C03O 118.8(2) . . ?
C04C C03U C041 121.46(18) . . ?
C03N C03V C03W 118.0(2) . . ?
C03N C03V C05H 122.5(2) . . ?
C03W C03V C05H 119.5(2) . . ?
C02H C03W C03V 122.6(2) . . ?
C02H C03W H03W 118.7 . . ?
C03V C03W H03W 118.7 . . ?
C04D C03X C036 116.33(19) . . ?
C04D C03X C053 122.9(2) . . ?
C036 C03X C053 120.7(2) . . ?
C04J C03Y H03Y 117.8 . . ?
C037 C03Y H03Y 117.8 . . ?
C037 C03Y C04J 124.4(3) . . ?
C04D C03Z C7 121.4(2) . . ?
C19 C03Z C04D 117.3(2) . . ?
C19 C03Z C7 121.3(2) . . ?
C02Z C04A C04L 107.60(19) . . ?
C04Z C04A C02Z 112.9(2) . . ?
C04Z C04A C04L 107.0(2) . . ?
C059 C04A C02Z 109.81(19) . . ?
C059 C04A C04L 109.3(3) . . ?
C059 C04A C04Z 110.1(2) . . ?
C04C C04B C043 117.1(2) . . ?
C04C C04B C53 120.8(2) . . ?
C043 C04B C53 122.2(3) . . ?
C03U C04C H04C 118.7 . . ?
C04B C04C C03U 122.6(2) . . ?
C04B C04C H04C 118.7 . . ?
C03X C04D C03Z 123.2(2) . . ?
C03X C04D H04D 118.4 . . ?
C03Z C04D H04D 118.4 . . ?
C03J C44 C64 110.8(3) . . ?
C03J C44 C47 103.2(3) . . ?
C21 C44 C03J 113.9(2) . . ?
C21 C44 C63 98.2(3) . . ?
C21 C44 C64 126.2(3) . . ?
C21 C44 C47 85.3(2) . . ?
C63 C44 C03J 108.4(2) . . ?
C63 C44 C64 94.7(3) . . ?
C63 C44 C47 143.4(3) . . ?
C05A C04H C03L 111.8(2) . . ?
C05D C04H C03L 109.2(2) . . ?
C05D C04H C05A 108.2(3) . . ?
C05G C04H C03L 109.6(2) . . ?
C05G C04H C05A 107.0(3) . . ?
C05G C04H C05D 111.1(3) . . ?
C04Q C04I C039 111.9(2) . . ?
C04Q C04I C050 108.2(2) . . ?
C04Q C04I C055 110.3(2) . . ?
C050 C04I C039 107.46(18) . . ?
C055 C04I C039 108.2(2) . . ?
C055 C04I C050 110.8(2) . . ?
C03H C04J C03Y 116.1(2) . . ?
C03H C04J C5 119.3(2) . . ?
C03Y C04J C5 124.5(3) . . ?
C04A C04L H04A 109.5 . . ?
C04A C04L H04B 109.5 . . ?
C04A C04L H04E 109.5 . . ?
H04A C04L H04B 109.5 . . ?
H04A C04L H04E 109.5 . . ?
H04B C04L H04E 109.5 . . ?
C03S C04N C049 116.95(19) . . ?
C03S C04N C51 122.2(2) . . ?
C049 C04N C51 120.7(2) . . ?
H04F C04O H04G 109.5 . . ?
H04F C04O H04H 109.5 . . ?
H04G C04O H04H 109.5 . . ?
C046 C04O H04F 109.5 . . ?
C046 C04O H04G 109.5 . . ?
C046 C04O H04H 109.5 . . ?
C02V C04P H04P 118.9 . . ?
C02V C04P C20 122.2(2) . . ?
C20 C04P H04P 118.9 . . ?
C04I C04Q H04I 109.5 . . ?
C04I C04Q H04J 109.5 . . ?
C04I C04Q H04K 109.5 . . ?
H04I C04Q H04J 109.5 . . ?
H04I C04Q H04K 109.5 . . ?
H04J C04Q H04K 109.5 . . ?
O00Y C04R H04R 107.1 . . ?
O00Y C04R C05E 107.3(2) . . ?
O00Y C04R C05J 108.9(2) . . ?
C05E C04R H04R 107.1 . . ?
C05J C04R H04R 107.1 . . ?
C05J C04R C05E 118.7(2) . . ?
H04L C04S H04M 109.5 . . ?
H04L C04S H04N 109.5 . . ?
H04M C04S H04N 109.5 . . ?
C046 C04S H04L 109.5 . . ?
C046 C04S H04M 109.5 . . ?
C046 C04S H04N 109.5 . . ?
C03T C04T H04O 109.5 . . ?
C03T C04T H04Q 109.5 . . ?
C03T C04T H04S 109.5 . . ?
H04O C04T H04Q 109.5 . . ?
H04O C04T H04S 109.5 . . ?
H04Q C04T H04S 109.5 . . ?
C20 C04U H04U 118.2 . . ?
C040 C04U H04U 118.2 . . ?
C040 C04U C20 123.6(2) . . ?
C03T C04X H04T 109.5 . . ?
C03T C04X H04V 109.5 . . ?
C03T C04X H04W 109.5 . . ?
H04T C04X H04V 109.5 . . ?
H04T C04X H04W 109.5 . . ?
H04V C04X H04W 109.5 . . ?
H04X C04Y H04Y 109.5 . . ?
H04X C04Y H 109.5 . . ?
H04Y C04Y H 109.5 . . ?
C046 C04Y H04X 109.5 . . ?
C046 C04Y H04Y 109.5 . . ?
C046 C04Y H 109.5 . . ?
C04A C04Z H04Z 109.5 . . ?
C04A C04Z HA 109.5 . . ?
C04A C04Z HB 109.5 . . ?
H04Z C04Z HA 109.5 . . ?
H04Z C04Z HB 109.5 . . ?
HA C04Z HB 109.5 . . ?
C04H C05A H05A 109.5 . . ?
C04H C05A H05B 109.5 . . ?
C04H C05A H05C 109.5 . . ?
H05A C05A H05B 109.5 . . ?
H05A C05A H05C 109.5 . . ?
H05B C05A H05C 109.5 . . ?
C04H C05D H05D 109.5 . . ?
C04H C05D H05E 109.5 . . ?
C04H C05D H05F 109.5 . . ?
H05D C05D H05E 109.5 . . ?
H05D C05D H05F 109.5 . . ?
H05E C05D H05F 109.5 . . ?
C04R C05E H05G 109.5 . . ?
C04R C05E H05H 109.5 . . ?
C04R C05E H05I 109.5 . . ?
H05G C05E H05H 109.5 . . ?
H05G C05E H05I 109.5 . . ?
H05H C05E H05I 109.5 . . ?
C04H C05G H05J 109.5 . . ?
C04H C05G H05K 109.5 . . ?
C04H C05G H05L 109.5 . . ?
H05J C05G H05K 109.5 . . ?
H05J C05G H05L 109.5 . . ?
H05K C05G H05L 109.5 . . ?
C03V C05H C22 108.9(3) . . ?
C11 C05H C03V 109.0(2) . . ?
C11 C05H C22 112.5(3) . . ?
C057 C05H C03V 114.1(3) . . ?
C057 C05H C11 105.4(3) . . ?
C057 C05H C22 107.0(2) . . ?
C04R C05J H05M 109.5 . . ?
C04R C05J H05N 109.5 . . ?
C04R C05J H05O 109.5 . . ?
H05M C05J H05N 109.5 . . ?
H05M C05J H05O 109.5 . . ?
H05N C05J H05O 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C27 C4 H4A 109.5 . . ?
C27 C4 H4B 109.5 . . ?
C27 C4 H4C 109.5 . . ?
C03Z C7 H7A 107.7 . . ?
C03Z C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C54 C7 C03Z 118.2(3) . . ?
C54 C7 H7A 107.7 . . ?
C54 C7 H7B 107.7 . . ?
C05H C11 H11A 109.5 . . ?
C05H C11 H11B 109.5 . . ?
C05H C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
O63 C13 C12 106.9(3) . . ?
O63 C13 H13 104.7 . . ?
O63 C13 C14 108.9(3) . . ?
C12 C13 H13 104.7 . . ?
C14 C13 C12 125.2(3) . . ?
C14 C13 H13 104.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O009 C014 O009 127.8(2) . 2_655 ?
O009 C014 C016 116.10(11) 2_655 . ?
O009 C014 C016 116.10(11) . . ?
O00F C015 C01A 115.33(15) . . ?
O00K C015 O00F 129.10(19) . . ?
O00K C015 C01A 115.57(16) . . ?
O00C C016 O00C 126.7(2) . 2_655 ?
O00C C016 C014 116.64(10) 2_655 . ?
O00C C016 C014 116.64(10) . . ?
O012 C16 C34 121.8(2) . . ?
O012 C16 C54 116.5(2) . . ?
C34 C16 C54 121.6(2) . . ?
C79 C017 C78 120.58(17) . . ?
C79 C017 C80 118.13(16) . . ?
C80 C017 C78 121.29(13) . . ?
C41 C17 H17 120.3 . . ?
C41 C17 C54 119.3(3) . . ?
C54 C17 H17 120.3 . . ?
O00B C018 C76 120.21(14) . . ?
C77 C018 O00B 118.81(15) . . ?
C77 C018 C76 120.98(15) . . ?
C34 C18 H18 118.6 . . ?
C34 C18 C41 122.9(3) . . ?
C41 C18 H18 118.6 . . ?
C03G C19 O1A 112.2(2) . . ?
C03Z C19 C03G 122.7(2) . . ?
C03Z C19 O1A 115.3(3) . . ?
O2 C19 C03G 118.5(2) . . ?
O2 C19 C03Z 118.4(2) . . ?
C04P C20 C50 123.3(2) . . ?
C04U C20 C04P 117.2(2) . . ?
C04U C20 C50 118.9(3) . . ?
O010 C020 O010 129.2(2) 2_655 . ?
O010 C020 C01D 115.42(12) 2_655 . ?
O010 C020 C01D 115.42(12) . . ?
O00W C022 C02H 120.53(19) . . ?
O00W C022 C029 118.51(18) . . ?
C029 C022 C02H 120.95(18) . . ?
C05H C22 H22A 109.5 . . ?
C05H C22 H22B 109.5 . . ?
C05H C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C51 C23 H23A 109.5 . . ?
C51 C23 H23B 109.5 . . ?
C51 C23 H23C 109.5 . . ?
C03F C024 C02K 124.02(16) . . ?
C025 C024 C02K 119.08(19) . . ?
C025 C024 C03F 116.81(18) . . ?
O00Q C24 H24 116.2 . . ?
O00U C24 O00Q 127.55(18) . . ?
O00U C24 H24 116.2 . . ?
O00P C025 C02C 119.96(15) . . ?
O00P C025 C024 116.83(17) . . ?
C024 C025 C02C 123.03(19) . . ?
Ti6 C26 H26 149.7 . . ?
O64 C26 Ti6 98.45(19) . . ?
O64 C26 H26 111.6 . . ?
O65 C26 Ti6 38.54(15) . . ?
O65 C26 O64 136.8(3) . . ?
O65 C26 H26 111.6 . . ?
C01B C026 H026 118.7 . . ?
C02Z C026 C01B 122.67(18) . . ?
C02Z C026 H026 118.7 . . ?
C02Q C027 C81 120.41(16) . . ?
C80 C027 C02Q 118.25(17) . . ?
C80 C027 C81 121.30(13) . . ?
C4 C27 C29 105.7(4) . . ?
C4 C27 C41 113.5(3) . . ?
C4 C27 C58 104.2(3) . . ?
C29 C27 C41 99.0(3) . . ?
C58 C27 C29 119.1(4) . . ?
C58 C27 C41 115.4(4) . . ?
C042 C28 C37A 100.4(3) . . ?
C042 C28 C38B 108.0(3) . . ?
C36A C28 C042 110.1(4) . . ?
C36A C28 C37A 123.0(5) . . ?
C36A C28 C38A 102.4(5) . . ?
C38A C28 C042 113.0(3) . . ?
C38A C28 C37A 108.3(4) . . ?
C36B C28 C042 112.2(3) . . ?
C36B C28 C38B 104.1(4) . . ?
C37B C28 C042 112.1(4) . . ?
C37B C28 C36B 122.6(4) . . ?
C37B C28 C38B 95.1(5) . . ?
C03H C028 C03D 119.33(17) . . ?
C03H C028 C82 117.2(2) . . ?
C82 C028 C03D 123.5(2) . . ?
C03N C029 C03M 119.4(2) . . ?
C03N C029 C022 119.4(2) . . ?
C022 C029 C03M 121.22(18) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C03C C3 C40 105.1(3) . . ?
C59 C3 C03C 113.4(3) . . ?
C59 C3 C40 100.4(3) . . ?
C38 C3 C03C 114.6(3) . . ?
C38 C3 C59 115.9(3) . . ?
C38 C3 C40 105.3(3) . . ?
C02P C030 C03T 122.5(2) . . ?
C031 C030 C02P 118.2(2) . . ?
C031 C030 C03T 119.31(18) . . ?
C02E C031 H031 118.6 . . ?
C030 C031 C02E 122.78(18) . . ?
C030 C031 H031 118.6 . . ?
C44 C21 H21A 109.5 . . ?
C44 C21 H21B 109.5 . . ?
C44 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C44 C63 H63A 109.5 . . ?
C44 C63 H63B 109.5 . . ?
C44 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C02Q C032 C03R 121.94(19) . . ?
C02Q C032 C79 117.13(15) . . ?
C79 C032 C03R 120.93(19) . . ?
C02C C033 C02W 123.57(19) . . ?
C02C C033 H033 118.2 . . ?
C02W C033 H033 118.2 . . ?
C02C C034 H03K 106.7 . . ?
C02C C034 H03L 106.7 . . ?
C02G C034 C02C 122.45(18) . . ?
C02G C034 H03K 106.7 . . ?
C02G C034 H03L 106.7 . . ?
H03K C034 H03L 106.6 . . ?
C16 C34 C047 121.3(2) . . ?
C18 C34 C16 117.4(2) . . ?
C18 C34 C047 119.6(2) . . ?
C01Q C035 H035 118.9 . . ?
C03J C035 C01Q 122.2(2) . . ?
C03J C035 H035 118.9 . . ?
C03G C036 C03X 121.5(2) . . ?
C03G C036 H036 119.3 . . ?
C03X C036 H036 119.3 . . ?
C03Y C037 C03E 118.0(2) . . ?
C03Y C037 C82 117.74(19) . . ?
C82 C037 C03E 124.29(19) . . ?
C02G C038 H038 118.9 . . ?
C03L C038 C02G 122.2(2) . . ?
C03L C038 H038 118.9 . . ?
C02F C039 C02M 116.86(17) . . ?
C02F C039 C04I 120.80(19) . . ?
C02M C039 C04I 122.31(17) . . ?
C03A C040 C047 121.4(2) . . ?
C04U C040 C03A 116.2(2) . . ?
C04U C040 C047 121.9(2) . . ?
C04J C5 C6 99.5(3) . . ?
C04J C5 C33A 101.7(3) . . ?
C30 C5 C04J 117.6(3) . . ?
C30 C5 C6 95.4(3) . . ?
C30 C5 C33A 89.6(4) . . ?
C33 C5 C04J 115.9(3) . . ?
C33 C5 C30 126.1(3) . . ?
C33 C5 C6 81.8(2) . . ?
C6 C5 C33A 152.8(4) . . ?
C17 C41 C18 119.2(3) . . ?
C17 C41 C27 120.2(3) . . ?
C18 C41 C27 120.5(3) . . ?
C03B C041 H04 107.8 . . ?
C03B C041 HC 107.8 . . ?
C03U C041 C03B 117.95(18) . . ?
C03U C041 H04 107.8 . . ?
C03U C041 HC 107.8 . . ?
H04 C041 HC 107.2 . . ?
C03P C042 C28 121.0(3) . . ?
C03P C042 C044 118.6(2) . . ?
C044 C042 C28 120.4(2) . . ?
C03Q C043 C04B 122.1(2) . . ?
C03Q C043 H043 119.0 . . ?
C04B C043 H043 119.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.4 . . ?
C50 C43 H43A 109.7 . . ?
C50 C43 H43B 108.8 . . ?
C50 C43 H43C 109.8 . . ?
C02L C044 C042 121.8(2) . . ?
C02L C044 H044 119.1 . . ?
C042 C044 H044 119.1 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 C45 H45A 109.5 . . ?
C50 C45 H45B 109.5 . . ?
C50 C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C51 C46 H46A 109.5 . . ?
C51 C46 H46B 109.5 . . ?
C51 C46 H46C 109.5 . . ?
C02W C046 C04O 112.00(18) . . ?
C02W C046 C04S 107.8(2) . . ?
C02W C046 C04Y 109.5(2) . . ?
C04S C046 C04O 107.8(2) . . ?
C04S C046 C04Y 110.5(2) . . ?
C04Y C046 C04O 109.3(2) . . ?
C34 C047 H1 106.7 . . ?
C34 C047 HD 106.7 . . ?
C040 C047 C34 122.4(3) . . ?
C040 C047 H1 106.7 . . ?
C040 C047 HD 106.7 . . ?
H1 C047 HD 106.6 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C48 H48A 109.5 . . ?
C51 C48 H48B 109.5 . . ?
C51 C48 H48C 109.5 . . ?
C02X C049 C04N 123.9(2) . . ?
C02X C049 H049 118.1 . . ?
C04N C049 H049 118.1 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
C20 C50 C49 109.3(3) . . ?
C43 C50 C20 97.6(4) . . ?
C43 C50 C49 108.2(3) . . ?
C45 C50 C20 120.1(3) . . ?
C45 C50 C43 111.0(4) . . ?
C45 C50 C49 109.7(4) . . ?
C04I C050 H05P 109.5 . . ?
C04I C050 H05Q 109.5 . . ?
C04I C050 H05R 109.5 . . ?
H05P C050 H05Q 109.5 . . ?
H05P C050 H05R 109.5 . . ?
H05Q C050 H05R 109.5 . . ?
C03T C051 H05S 109.5 . . ?
C03T C051 H05T 109.5 . . ?
C03T C051 H05U 109.5 . . ?
H05S C051 H05T 109.5 . . ?
H05S C051 H05U 109.5 . . ?
H05T C051 H05U 109.5 . . ?
C04N C51 C23 106.7(3) . . ?
C46 C51 C04N 112.5(3) . . ?
C46 C51 C23 106.5(4) . . ?
C48 C51 C04N 112.5(3) . . ?
C48 C51 C23 103.6(3) . . ?
C48 C51 C46 114.1(3) . . ?
C04B C53 C1A 110.7(3) . . ?
C04B C53 C6A 106.1(4) . . ?
C8 C53 C04B 110.3(3) . . ?
C9 C53 C04B 114.2(3) . . ?
C9 C53 C8 108.1(4) . . ?
C10 C53 C04B 110.8(4) . . ?
C10 C53 C8 113.6(5) . . ?
C10 C53 C9 99.4(3) . . ?
C3A C53 C04B 110.8(4) . . ?
C3A C53 C1A 107.5(5) . . ?
C3A C53 C6A 109.1(5) . . ?
C6A C53 C1A 112.7(5) . . ?
C03X C053 C32 103.2(3) . . ?
C03X C053 C35 103.4(3) . . ?
C39 C053 C03X 115.4(2) . . ?
C39 C053 C32 101.7(3) . . ?
C39 C053 C65 117.1(4) . . ?
C65 C053 C03X 109.7(3) . . ?
C65 C053 C32 108.2(3) . . ?
C61 C053 C03X 111.7(3) . . ?
C61 C053 C35 99.3(4) . . ?
C31 C053 C03X 116.0(3) . . ?
C31 C053 C61 121.5(4) . . ?
C31 C053 C35 100.5(5) . . ?
C16 C54 C7 121.1(2) . . ?
C17 C54 C7 119.8(2) . . ?
C17 C54 C16 118.8(2) . . ?
C04I C055 H05V 109.5 . . ?
C04I C055 H05W 109.5 . . ?
C04I C055 H05X 109.5 . . ?
H05V C055 H05W 109.5 . . ?
H05V C055 H05X 109.5 . . ?
H05W C055 H05X 109.5 . . ?
C05H C057 H05Y 109.5 . . ?
C05H C057 HE 109.5 . . ?
C05H C057 HF 109.5 . . ?
H05Y C057 HE 109.5 . . ?
H05Y C057 HF 109.5 . . ?
HE C057 HF 109.5 . . ?
C04A C059 H05Z 109.5 . . ?
C04A C059 HG 109.5 . . ?
C04A C059 HH 109.5 . . ?
H05Z C059 HG 109.5 . . ?
H05Z C059 HH 109.5 . . ?
HG C059 HH 109.5 . . ?
C27 C58 H58A 109.5 . . ?
C27 C58 H58B 109.5 . . ?
C27 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C01R C70 H70 118.3 . . ?
C03J C70 C01R 123.46(19) . . ?
C03J C70 H70 118.3 . . ?
C01J C71 C02R 119.97(15) . . ?
C01J C71 C02Y 118.17(18) . . ?
C02Y C71 C02R 121.71(19) . . ?
C01O C72 C02R 119.95(15) . . ?
C03S C72 C01O 118.90(18) . . ?
C03S C72 C02R 120.85(16) . . ?
C01F C73 C03C 123.79(19) . . ?
C01F C73 H73 118.1 . . ?
C03C C73 H73 118.1 . . ?
C01B C74 C01F 115.30(14) . . ?
C01B C74 H74A 108.4 . . ?
C01B C74 H74B 108.4 . . ?
C01F C74 H74A 108.4 . . ?
C01F C74 H74B 108.4 . . ?
H74A C74 H74B 107.5 . . ?
C01R C75 H75A 108.8 . . ?
C01R C75 H75B 108.8 . . ?
C01R C75 C76 113.81(17) . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
C02F C76 C018 117.10(16) . . ?
C02F C76 C75 119.38(17) . . ?
C018 C76 C75 123.51(15) . . ?
C02M C77 C018 119.37(17) . . ?
C02M C77 C78 119.08(15) . . ?
C018 C77 C78 121.49(14) . . ?
C017 C78 C77 111.37(16) . . ?
C017 C78 H78A 109.4 . . ?
C017 C78 H78B 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C017 C79 C032 122.69(19) . . ?
C017 C79 H79 118.7 . . ?
C032 C79 H79 118.7 . . ?
O00J C80 C017 118.01(15) . . ?
O00J C80 C027 121.00(16) . . ?
C027 C80 C017 120.92(13) . . ?
C01S C81 H81A 107.7 . . ?
C01S C81 H81B 107.7 . . ?
C027 C81 C01S 118.50(16) . . ?
C027 C81 H81A 107.7 . . ?
C027 C81 H81B 107.7 . . ?
H81A C81 H81B 107.1 . . ?
O00N C82 C028 116.60(19) . . ?
C037 C82 O00N 122.19(15) . . ?
C037 C82 C028 121.2(2) . . ?
Ti6 O1 H1A 110.5 . . ?
Ti6 O1 H1B 110.7 . . ?
H1A O1 H1B 103.3 . . ?
C19 O2 Ti6 154.60(18) . . ?
C053 C32 H32A 109.5 . . ?
C053 C32 H32B 109.5 . . ?
C053 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C053 C39 H39A 109.5 . . ?
C053 C39 H39B 109.5 . . ?
C053 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C053 C65 H65A 109.5 . . ?
C053 C65 H65B 109.5 . . ?
C053 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C53 C8 H8A 109.5 . . ?
C53 C8 H8B 109.5 . . ?
C53 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C53 C9 H9A 109.5 . . ?
C53 C9 H9B 109.5 . . ?
C53 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C53 C10 H10A 109.5 . . ?
C53 C10 H10B 109.5 . . ?
C53 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C44 C64 H64A 109.5 . . ?
C44 C64 H64B 109.5 . . ?
C44 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C03R C55 H55A 109.5 . . ?
C03R C55 H55B 109.5 . . ?
C03R C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C03R C56 H56A 109.5 . . ?
C03R C56 H56B 109.5 . . ?
C03R C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C03R C57 H57A 109.5 . . ?
C03R C57 H57B 109.5 . . ?
C03R C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C19 O1A Ti6 128.7(3) . . ?
C053 C61 H61A 109.5 . . ?
C053 C61 H61B 109.5 . . ?
C053 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C53 C1A H1AA 109.5 . . ?
C53 C1A H1AB 109.5 . . ?
C53 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C053 C31 H31A 109.5 . . ?
C053 C31 H31B 109.5 . . ?
C053 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C53 C3A H3AA 109.5 . . ?
C53 C3A H3AB 109.5 . . ?
C53 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C053 C35 H35A 109.5 . . ?
C053 C35 H35B 109.5 . . ?
C053 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C53 C6A H6AA 109.5 . . ?
C53 C6A H6AB 109.5 . . ?
C53 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C03R C15 H15A 109.5 . . ?
C03R C15 H15B 109.5 . . ?
C03R C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C03R C25 H25A 109.5 . . ?
C03R C25 H25B 109.5 . . ?
C03R C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C36A H36A 109.0 . . ?
C28 C36A H36B 112.4 . . ?
C28 C36A H36C 106.9 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C28 C37A H37A 110.0 . . ?
C28 C37A H37B 109.8 . . ?
C28 C37A H37C 108.7 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.4 . . ?
H37B C37A H37C 109.5 . . ?
C28 C38A H38A 109.4 . . ?
C28 C38A H38B 110.9 . . ?
C28 C38A H38C 108.1 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.4 . . ?
H38B C38A H38C 109.5 . . ?
C44 C47 H47A 109.3 . . ?
C44 C47 H47B 108.5 . . ?
C44 C47 H47C 110.6 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C03R C42 H42A 109.5 . . ?
C03R C42 H42B 109.5 . . ?
C03R C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 C36B H36D 109.5 . . ?
C28 C36B H36E 109.5 . . ?
C28 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C28 C37B H37D 124.1 . . ?
C28 C37B H37E 99.2 . . ?
C28 C37B H37F 104.2 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C28 C38B H38D 109.5 . . ?
C28 C38B H38E 109.5 . . ?
C28 C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C5 C30 H30A 109.5 . . ?
C5 C30 H30B 109.5 . . ?
C5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C33 H33A 109.5 . . ?
C5 C33 H33B 109.5 . . ?
C5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 107.1 . . ?
C5 C6 H6C 112.1 . . ?
H6A C6 H6B 109.4 . . ?
H6A C6 H6C 109.6 . . ?
H6B C6 H6C 109.6 . . ?
C3 C59 H59A 109.5 . . ?
C3 C59 H59B 109.5 . . ?
C3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C3 C38 H38G 109.5 . . ?
C3 C38 H38H 109.5 . . ?
C3 C38 H38I 109.5 . . ?
H38G C38 H38H 109.5 . . ?
H38G C38 H38I 109.5 . . ?
H38H C38 H38I 109.5 . . ?
C3 C40 H40A 109.5 . . ?
C3 C40 H40B 109.5 . . ?
C3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C33A H33D 111.1 . . ?
C5 C33A H33E 108.9 . . ?
C5 C33A H33F 108.4 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
H36G C36 H36H 109.5 . . ?
H36G C36 H36I 109.5 . . ?
H36H C36 H36I 109.5 . . ?
C37 C36 H36G 108.7 . . ?
C37 C36 H36H 110.3 . . ?
C37 C36 H36I 109.4 . . ?
C37 N38 H33F 93.1 . . ?
N38 C37 C36 179.1(6) . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N3 C2 C1 159.1(9) . . ?
H4D O4 H4E 104.5 . . ?
H6D O6 H6E 104.5 . . ?
H3A O3 H3B 104.5 . . ?
H5A O5 H5B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti2 O00J C80 -118.20(15) . . . . ?
Ti1 Ti2 O00Y C04R -42.0(4) . . . . ?
Ti1 O00B C018 C76 -79.5(2) . . . . ?
Ti1 O00B C018 C77 100.55(16) . . . . ?
Ti1 O00C C016 O00C -176.24(8) . . . 2_655 ?
Ti1 O00C C016 C014 3.77(8) . . . . ?
Ti1 O00I C01O C02X -59.2(3) . . . . ?
Ti1 O00I C01O C72 121.86(18) . . . . ?
Ti1 O00M C01K C01Q -78.42(19) . . . . ?
Ti1 O00M C01K C01R 99.7(2) . . . . ?
Ti1 O009 C014 O009 178.21(7) 2_655 . . 2_655 ?
Ti1 O009 C014 C016 -1.78(7) 2_655 . . . ?
Ti2 Ti1 O00E Ti3 -153.40(18) . . . . ?
Ti2 Ti1 O00I C01O -87.51(17) . . . . ?
Ti2 Ti1 O00M C01K -122.38(15) . . . . ?
Ti2 Ti3 O00E Ti1 154.29(17) . . . . ?
Ti2 Ti3 O00R C01J -123.5(3) . . . . ?
Ti2 O00B C018 C76 96.78(17) . . . . ?
Ti2 O00B C018 C77 -83.1(2) . . . . ?
Ti2 O00J C80 C017 84.8(2) . . . . ?
Ti2 O00J C80 C027 -98.3(2) . . . . ?
Ti2 O00U C24 O00Q -15.9(3) . . . . ?
Ti2 O00Y C04R C05E 129.4(3) . . . . ?
Ti2 O00Y C04R C05J -100.9(4) . . . . ?
Ti3 Ti2 O00J C80 168.16(15) . . . . ?
Ti3 Ti2 O00Y C04R 75.5(4) . . . . ?
Ti3 Ti4 O00A Ti2 -150.41(15) . . . . ?
Ti3 Ti4 O00L C01X -98.10(17) . . . . ?
Ti3 Ti4 O00P C025 -123.15(14) . . . . ?
Ti3 O00D C01T C62 110.52(17) . . . . ?
Ti3 O00D C01T C01B -71.0(2) . . . . ?
Ti3 O00Q C24 O00U 5.5(3) . . . . ?
Ti3 O00R C01J C01F -49.3(4) . . . . ?
Ti3 O00R C01J C71 128.5(3) . . . . ?
Ti4 Ti3 O00E Ti1 166.01(12) . . . . ?
Ti4 Ti3 O00E Ti2 11.72(6) . . . . ?
Ti4 Ti3 O00R C01J 44.5(3) . . . . ?
Ti4 O00D C01T C62 -67.2(2) . . . . ?
Ti4 O00D C01T C01B 111.22(17) . . . . ?
Ti4 O00F C015 O00K 178.25(13) . . . . ?
Ti4 O00F C015 C01A -2.06(16) . . . . ?
Ti4 O00G C01A O00H -177.22(13) . . . . ?
Ti4 O00G C01A C015 3.98(16) . . . . ?
Ti4 O00L C01X C01S 115.09(17) . . . . ?
Ti4 O00L C01X C02G -66.9(2) . . . . ?
Ti4 O00P C025 C02C -78.1(2) . . . . ?
Ti4 O00P C025 C024 97.2(2) . . . . ?
Ti5 Ti6 O2 C19 48.6(6) . . . . ?
Ti5 Ti6 O1A C19 -114.5(3) . . . . ?
Ti5 O00H C01A O00G -175.11(13) . . . . ?
Ti5 O00H C01A C015 3.69(16) . . . . ?
Ti5 O00K C015 O00F 176.77(13) . . . . ?
Ti5 O00K C015 C01A -2.92(16) . . . . ?
Ti5 O00N C82 C028 113.13(16) . . . . ?
Ti5 O00N C82 C037 -68.6(2) . . . . ?
Ti5 O00X C02I C02L -67.1(2) . . . . ?
Ti5 O00X C02I C03B 113.61(19) . . . . ?
Ti5 O011 C02J C02B 99.2(2) . . . . ?
Ti5 O011 C02J C02E -78.1(2) . . . . ?
Ti6 Ti5 O00O Ti7 -148.95(19) . . . . ?
Ti6 Ti5 O00X C02I -95.02(18) . . . . ?
Ti6 Ti5 O011 C02J -121.36(15) . . . . ?
Ti6 Ti7 O013 C03O 169.0(2) . . . . ?
Ti6 Ti7 O63 C13 71.1(5) . . . . ?
Ti6 O00N C82 C028 -74.9(2) . . . . ?
Ti6 O00N C82 C037 103.41(18) . . . . ?
Ti6 O65 C26 O64 6.2(5) . . . . ?
Ti7 Ti6 O2 C19 -100.5(5) . . . . ?
Ti7 Ti6 O1A C19 157.4(2) . . . . ?
Ti7 Ti8 O00S Ti6 -151.4(2) . . . . ?
Ti7 Ti8 O00Z C03A -122.09(17) . . . . ?
Ti7 Ti8 O012 C16 -90.1(2) . . . . ?
Ti7 O00W C022 C02H 98.39(18) . . . . ?
Ti7 O00W C022 C029 -82.0(2) . . . . ?
Ti7 O013 C03O C03Q 84.0(3) . . . . ?
Ti7 O013 C03O C03U -104.8(3) . . . . ?
Ti7 O63 C13 C12 123.8(4) . . . . ?
Ti7 O63 C13 C14 -98.4(5) . . . . ?
Ti7 O64 C26 Ti6 -13.9(2) . . . . ?
Ti7 O64 C26 O65 -17.9(5) . . . . ?
Ti8 Ti7 O013 C03O -113.9(2) . . . . ?
Ti8 Ti7 O63 C13 -39.4(5) . . . . ?
Ti8 O00T C01D O00T 179.18(8) . . . 2_655 ?
Ti8 O00T C01D C020 -0.82(8) . . . . ?
Ti8 O00W C022 C02H -76.5(2) . . . . ?
Ti8 O00W C022 C029 103.10(18) . . . . ?
Ti8 O00Z C03A C02V 102.9(3) . . . . ?
Ti8 O00Z C03A C040 -77.7(3) . . . . ?
Ti8 O010 C020 O010 178.73(8) 2_655 . . 2_655 ?
Ti8 O010 C020 C01D -1.27(8) 2_655 . . . ?
Ti8 O012 C16 C34 -62.7(4) . . . . ?
Ti8 O012 C16 C54 120.4(2) . . . . ?
O00A Ti2 O00J C80 131.43(16) . . . . ?
O00A Ti2 O00Y C04R 108.8(3) . . . . ?
O00A Ti3 O00E Ti1 167.18(15) . . . . ?
O00A Ti3 O00E Ti2 12.89(5) . . . . ?
O00A Ti3 O00R C01J 10.2(5) . . . . ?
O00A Ti4 O00L C01X -80.53(17) . . . . ?
O00A Ti4 O00P C025 -162.19(14) . . . . ?
O00B Ti1 O00E Ti2 -1.09(5) . . . . ?
O00B Ti1 O00E Ti3 -154.50(15) . . . . ?
O00B Ti1 O00M C01K -86.88(16) . . . . ?
O00B Ti2 O00J C80 -79.05(16) . . . . ?
O00B Ti2 O00Y C04R -61.4(3) . . . . ?
O00B C018 C76 C02F -178.97(17) . . . . ?
O00B C018 C76 C75 0.9(3) . . . . ?
O00B C018 C77 C02M 179.61(17) . . . . ?
O00B C018 C77 C78 2.5(3) . . . . ?
O00C Ti1 O00E Ti2 -43.37(15) . . . . ?
O00C Ti1 O00E Ti3 163.23(10) . . . . ?
O00C Ti1 O00I C01O 110.23(16) . . . . ?
O00C Ti1 O00M C01K -1.87(16) . . . . ?
O00D Ti3 O00E Ti1 135.61(12) . . . . ?
O00D Ti3 O00E Ti2 -18.68(12) . . . . ?
O00D Ti3 O00R C01J 67.5(3) . . . . ?
O00D Ti4 O00A Ti2 -137.59(12) . . . . ?
O00D Ti4 O00A Ti3 12.83(5) . . . . ?
O00D Ti4 O00P C025 -86.33(14) . . . . ?
O00E Ti1 O00I C01O -87.15(16) . . . . ?
O00E Ti1 O00M C01K -161.34(15) . . . . ?
O00E Ti2 O00J C80 -152.94(15) . . . . ?
O00E Ti2 O00Y C04R 7.3(4) . . . . ?
O00E Ti3 O00R C01J -122.1(3) . . . . ?
O00F Ti4 O00A Ti2 -161.96(10) . . . . ?
O00F Ti4 O00A Ti3 -11.55(16) . . . . ?
O00F Ti4 O00L C01X 111.27(17) . . . . ?
O00F Ti4 O00P C025 -3.59(14) . . . . ?
O00G Ti4 O00A Ti2 136.13(11) . . . . ?
O00G Ti4 O00A Ti3 -73.46(5) . . . . ?
O00G Ti4 O00L C01X -172.22(17) . . . . ?
O00G Ti4 O00P C025 2.6(3) . . . . ?
O00G C01A C015 O00F -1.3(2) . . . . ?
O00G C01A C015 O00K 178.44(13) . . . . ?
O00H Ti5 O00O Ti6 -77.39(6) . . . . ?
O00H Ti5 O00O Ti7 133.65(15) . . . . ?
O00H Ti5 O00X C02I -170.30(18) . . . . ?
O00H Ti5 O011 C02J 1.7(3) . . . . ?
O00H C01A C015 O00F 179.77(13) . . . . ?
O00H C01A C015 O00K -0.5(2) . . . . ?
O00I Ti1 O00E Ti2 -179.64(5) . . . . ?
O00I Ti1 O00E Ti3 26.95(15) . . . . ?
O00I Ti1 O00M C01K 93.97(16) . . . . ?
O00I C01O C02X C02S -15.0(3) . . . . ?
O00I C01O C02X C049 176.8(2) . . . . ?
O00I C01O C72 C02R 10.2(3) . . . . ?
O00I C01O C72 C03S -176.0(2) . . . . ?
O00J Ti2 O00Y C04R -156.8(3) . . . . ?
O00K Ti5 O00O Ti6 -18.45(17) . . . . ?
O00K Ti5 O00O Ti7 -167.41(11) . . . . ?
O00K Ti5 O00X C02I 113.06(18) . . . . ?
O00K Ti5 O011 C02J -2.67(16) . . . . ?
O00L Ti4 O00A Ti2 48.59(12) . . . . ?
O00L Ti4 O00A Ti3 -161.00(6) . . . . ?
O00L Ti4 O00P C025 93.19(15) . . . . ?
O00L C01X C02G C034 -8.1(3) . . . . ?
O00L C01X C02G C038 -179.34(17) . . . . ?
O00M Ti1 O00E Ti2 81.99(6) . . . . ?
O00M Ti1 O00E Ti3 -71.41(15) . . . . ?
O00M Ti1 O00I C01O 21.15(17) . . . . ?
O00M C01K C01Q C02S 11.0(3) . . . . ?
O00M C01K C01Q C035 179.65(17) . . . . ?
O00M C01K C01R C70 -179.87(17) . . . . ?
O00M C01K C01R C75 -5.3(3) . . . . ?
O00N Ti5 O00O Ti6 10.50(6) . . . . ?
O00N Ti5 O00O Ti7 -138.46(16) . . . . ?
O00N Ti5 O011 C02J -85.22(16) . . . . ?
O00N Ti6 O2 C19 74.4(5) . . . . ?
O00N Ti6 O1A C19 -72.9(3) . . . . ?
O00O Ti5 O00X C02I -80.44(18) . . . . ?
O00O Ti5 O011 C02J -160.66(15) . . . . ?
O00O Ti6 O2 C19 10.8(7) . . . . ?
O00O Ti6 O1A C19 -152.2(2) . . . . ?
O00O Ti7 O013 C03O 132.7(2) . . . . ?
O00O Ti7 O63 C13 108.0(5) . . . . ?
O00P Ti4 O00A Ti2 -47.94(12) . . . . ?
O00P Ti4 O00A Ti3 102.47(6) . . . . ?
O00P Ti4 O00L C01X 23.45(17) . . . . ?
O00Q Ti3 O00E Ti1 67.18(14) . . . . ?
O00Q Ti3 O00E Ti2 -87.11(5) . . . . ?
O00Q Ti3 O00R C01J 152.1(3) . . . . ?
O00R Ti3 O00E Ti1 -24.77(16) . . . . ?
O00R Ti3 O00E Ti2 -179.06(5) . . . . ?
O00R C01J C71 C02R -11.1(3) . . . . ?
O00R C01J C71 C02Y 173.39(17) . . . . ?
O00S Ti6 O2 C19 -107.0(5) . . . . ?
O00S Ti6 O1A C19 121.6(3) . . . . ?
O00S Ti7 O013 C03O -149.2(2) . . . . ?
O00S Ti7 O63 C13 11.4(6) . . . . ?
O00S Ti8 O00Z C03A -161.66(17) . . . . ?
O00S Ti8 O012 C16 -85.3(2) . . . . ?
O00T Ti8 O00S Ti6 173.51(11) . . . . ?
O00T Ti8 O00S Ti7 -35.09(17) . . . . ?
O00T Ti8 O00Z C03A -2.78(17) . . . . ?
O00T Ti8 O012 C16 110.6(2) . . . . ?
O00T C01D C020 O010 -178.56(8) 2_655 . . 2_655 ?
O00T C01D C020 O010 1.44(8) . . . 2_655 ?
O00T C01D C020 O010 1.44(8) 2_655 . . . ?
O00T C01D C020 O010 -178.56(8) . . . . ?
O00U Ti2 O00Y C04R 25.4(3) . . . . ?
O00V Ti3 O00E Ti1 -107.35(14) . . . . ?
O00V Ti3 O00E Ti2 98.37(5) . . . . ?
O00V Ti3 O00R C01J -34.5(3) . . . . ?
O00W Ti7 O013 C03O -74.9(2) . . . . ?
O00W Ti7 O63 C13 -59.4(5) . . . . ?
O00W Ti8 O00S Ti6 -148.97(17) . . . . ?
O00W Ti8 O00S Ti7 2.43(6) . . . . ?
O00W Ti8 O00Z C03A -86.55(17) . . . . ?
O00W C022 C029 C03M 0.3(3) . . . . ?
O00W C022 C029 C03N 178.65(17) . . . . ?
O00X Ti5 O00O Ti6 -164.87(6) . . . . ?
O00X Ti5 O00O Ti7 46.18(16) . . . . ?
O00X Ti5 O011 C02J 94.03(16) . . . . ?
O00X C02I C02L C02U -10.0(3) . . . . ?
O00X C02I C02L C044 176.45(18) . . . . ?
O00X C02I C03B C03P -175.86(18) . . . . ?
O00X C02I C03B C041 9.6(3) . . . . ?
O00Y Ti2 O00J C80 21.26(16) . . . . ?
O00Z Ti8 O00S Ti6 -64.52(16) . . . . ?
O00Z Ti8 O00S Ti7 86.88(7) . . . . ?
O00Z Ti8 O012 C16 21.9(2) . . . . ?
O00Z C03A C040 C04U -177.4(3) . . . . ?
O00Z C03A C040 C047 10.5(4) . . . . ?
O009 Ti1 O00E Ti2 -92.49(5) 2_655 . . . ?
O009 Ti1 O00E Ti3 114.10(14) 2_655 . . . ?
O009 Ti1 O00I C01O -172.95(16) 2_655 . . . ?
O009 Ti1 O00M C01K -4.3(3) 2_655 . . . ?
O009 C014 C016 O00C -1.35(7) . . . 2_655 ?
O009 C014 C016 O00C -1.35(7) 2_655 . . . ?
O009 C014 C016 O00C 178.64(7) . . . . ?
O009 C014 C016 O00C 178.66(7) 2_655 . . 2_655 ?
O010 Ti8 O00S Ti6 119.64(16) 2_655 . . . ?
O010 Ti8 O00S Ti7 -88.96(7) 2_655 . . . ?
O010 Ti8 O00Z C03A 1.9(3) 2_655 . . . ?
O010 Ti8 O012 C16 -172.9(2) 2_655 . . . ?
O011 Ti5 O00O Ti6 98.24(7) . . . . ?
O011 Ti5 O00O Ti7 -50.71(16) . . . . ?
O011 Ti5 O00X C02I 24.27(18) . . . . ?
O012 Ti8 O00S Ti6 33.31(18) . . . . ?
O012 Ti8 O00S Ti7 -175.29(7) . . . . ?
O012 Ti8 O00Z C03A 93.21(18) . . . . ?
O012 C16 C34 C18 -175.8(3) . . . . ?
O012 C16 C34 C047 -10.8(4) . . . . ?
O012 C16 C54 C7 5.8(4) . . . . ?
O012 C16 C54 C17 179.5(3) . . . . ?
O013 Ti7 O63 C13 -154.9(5) . . . . ?
O013 C03O C03Q C03M -5.8(3) . . . . ?
O013 C03O C03Q C043 174.8(2) . . . . ?
O013 C03O C03U C04C -174.2(2) . . . . ?
O013 C03O C03U C041 4.1(3) . . . . ?
C62 C02K C024 C03F 86.1(2) . . . . ?
C62 C02K C024 C025 -90.4(2) . . . . ?
C62 C02N C02Z C04A -177.8(2) . . . . ?
C62 C02N C02Z C026 0.6(3) . . . . ?
O63 Ti7 O013 C03O 24.6(2) . . . . ?
O64 Ti7 O013 C03O 35.2(5) . . . . ?
O64 Ti7 O63 C13 27.7(5) . . . . ?
O65 Ti6 O2 C19 160.7(5) . . . . ?
O65 Ti6 O1A C19 20.6(5) . . . . ?
C01F C01J C71 C02R 166.69(17) . . . . ?
C01F C01J C71 C02Y -8.8(3) . . . . ?
C01J C01F C73 C03C -1.9(3) . . . . ?
C01J C01F C74 C01B -76.8(2) . . . . ?
C01K C01Q C02S C02X -58.9(3) . . . . ?
C01K C01Q C035 C03J 0.4(3) . . . . ?
C01K C01R C70 C03J 0.0(3) . . . . ?
C01K C01R C75 C76 -84.7(2) . . . . ?
C01O C02X C049 C04N -0.1(4) . . . . ?
C01Q C01K C01R C70 -1.8(3) . . . . ?
C01Q C01K C01R C75 172.78(18) . . . . ?
C01Q C02S C02X C01O 100.9(3) . . . . ?
C01Q C02S C02X C049 -91.3(3) . . . . ?
C01R C01K C01Q C02S -167.11(18) . . . . ?
C01R C01K C01Q C035 1.6(3) . . . . ?
C01R C75 C76 C02F -87.5(2) . . . . ?
C01R C75 C76 C018 92.6(2) . . . . ?
C01S C01X C02G C034 169.80(17) . . . . ?
C01S C01X C02G C038 -1.4(3) . . . . ?
C01S C02O C03L C04H -177.9(2) . . . . ?
C01S C02O C03L C038 0.5(3) . . . . ?
C01T C62 C02K C024 98.9(2) . . . . ?
C01T C62 C02N C02Z -0.2(3) . . . . ?
C01T C01B C026 C02Z -0.3(3) . . . . ?
C01T C01B C74 C01F 102.62(19) . . . . ?
C01X C01S C02O C03L -1.5(3) . . . . ?
C01X C01S C81 C027 -143.12(16) . . . . ?
C01X C02G C034 C02C 95.6(3) . . . . ?
C01X C02G C038 C03L 0.3(3) . . . . ?
C02B C02P C030 C03T -179.85(19) . . . . ?
C02B C02P C030 C031 0.8(3) . . . . ?
C02B C03E C037 C03Y -83.9(2) . . . . ?
C02B C03E C037 C82 94.6(3) . . . . ?
C02H C022 C029 C03M 179.83(17) . . . . ?
C02H C022 C029 C03N -1.8(3) . . . . ?
C02I C02L C02U C02E 99.4(2) . . . . ?
C02I C02L C044 C042 0.9(3) . . . . ?
C02I C03B C03P C042 -2.0(3) . . . . ?
C02I C03B C041 C03U -147.09(18) . . . . ?
C02J C02B C02P C030 0.4(3) . . . . ?
C02J C02B C03E C037 -90.0(2) . . . . ?
C02J C02E C02U C02L -56.1(3) . . . . ?
C02J C02E C031 C030 -1.8(3) . . . . ?
C02K C62 C01T O00D -4.5(3) . . . . ?
C02K C62 C01T C01B 177.10(17) . . . . ?
C02K C62 C02N C02Z -178.00(19) . . . . ?
C02K C024 C025 O00P -2.1(3) . . . . ?
C02K C024 C025 C02C 173.11(17) . . . . ?
C02L C02I C03B C03P 4.9(3) . . . . ?
C02L C02I C03B C041 -169.69(19) . . . . ?
C02M C77 C78 C017 -80.5(2) . . . . ?
C02N C62 C01T O00D 177.83(16) . . . . ?
C02N C62 C01T C01B -0.6(3) . . . . ?
C02N C62 C02K C024 -83.5(2) . . . . ?
C02N C02Z C04A C04L -58.3(3) . . . . ?
C02N C02Z C04A C04Z -176.1(2) . . . . ?
C02N C02Z C04A C059 60.6(3) . . . . ?
C02N C02Z C026 C01B -0.4(3) . . . . ?
C02O C01S C01X O00L -179.98(16) . . . . ?
C02O C01S C01X C02G 2.0(3) . . . . ?
C02O C01S C81 C027 42.9(2) . . . . ?
C02O C03L C04H C05A 175.7(3) . . . . ?
C02O C03L C04H C05D 56.0(3) . . . . ?
C02O C03L C04H C05G -65.9(3) . . . . ?
C02O C03L C038 C02G 0.2(3) . . . . ?
C02P C02B C02J O011 -179.76(16) . . . . ?
C02P C02B C02J C02E -2.5(3) . . . . ?
C02P C02B C03E C037 87.0(3) . . . . ?
C02P C030 C031 C02E -0.1(3) . . . . ?
C02Q C027 C80 O00J -178.17(18) . . . . ?
C02Q C027 C80 C017 -1.3(3) . . . . ?
C02Q C027 C81 C01S -77.9(2) . . . . ?
C02Q C032 C79 C017 -1.8(3) . . . . ?
C02S C01Q C035 C03J 169.3(2) . . . . ?
C02S C02X C049 C04N -168.6(3) . . . . ?
C02U C02E C02J O011 8.2(3) . . . . ?
C02U C02E C02J C02B -168.97(18) . . . . ?
C02U C02E C031 C030 170.30(19) . . . . ?
C02U C02L C044 C042 -172.8(2) . . . . ?
C02V C03A C040 C04U 2.0(4) . . . . ?
C02V C03A C040 C047 -170.1(3) . . . . ?
C02V C04P C20 C04U 0.4(5) . . . . ?
C02V C04P C20 C50 171.4(4) . . . . ?
C02W C03F C024 C02K -175.68(19) . . . . ?
C02W C03F C024 C025 0.9(3) . . . . ?
C02X C01O C72 C02R -168.7(2) . . . . ?
C02X C01O C72 C03S 5.1(4) . . . . ?
C02Y C03C C3 C59 36.4(5) . . . . ?
C02Y C03C C3 C38 172.6(3) . . . . ?
C02Y C03C C3 C40 -72.3(3) . . . . ?
C02Y C03C C73 C01F -3.2(3) . . . . ?
C03A C02V C03I C02H -83.1(3) . . . . ?
C03A C02V C04P C20 1.0(5) . . . . ?
C03A C040 C047 C34 -59.4(4) . . . . ?
C03B C02I C02L C02U 169.26(19) . . . . ?
C03B C02I C02L C044 -4.3(3) . . . . ?
C03B C03P C042 C28 179.5(2) . . . . ?
C03B C03P C042 C044 -1.2(4) . . . . ?
C03C C02Y C71 C01J 3.4(3) . . . . ?
C03C C02Y C71 C02R -172.07(19) . . . . ?
C03D C03G C19 C03Z -169.2(3) . . . . ?
C03D C03G C19 O2 17.6(4) . . . . ?
C03D C03G C19 O1A -25.0(4) . . . . ?
C03D C03G C036 C03X 176.3(2) . . . . ?
C03D C028 C82 O00N -1.2(3) . . . . ?
C03D C028 C82 C037 -179.47(18) . . . . ?
C03E C02B C02J O011 -2.6(3) . . . . ?
C03E C02B C02J C02E 174.63(18) . . . . ?
C03E C02B C02P C030 -176.63(18) . . . . ?
C03E C037 C82 O00N 0.4(3) . . . . ?
C03E C037 C82 C028 178.56(17) . . . . ?
C03F C02W C033 C02C -0.1(3) . . . . ?
C03F C02W C046 C04O 179.0(2) . . . . ?
C03F C02W C046 C04S 60.6(2) . . . . ?
C03F C02W C046 C04Y -59.7(3) . . . . ?
C03F C024 C025 O00P -178.88(16) . . . . ?
C03F C024 C025 C02C -3.7(3) . . . . ?
C03G C03D C028 C03H -79.1(2) . . . . ?
C03G C03D C028 C82 103.0(2) . . . . ?
C03G C19 O2 Ti6 -65.9(6) . . . . ?
C03G C19 O1A Ti6 94.9(3) . . . . ?
C03H C04J C5 C30 -37.3(4) . . . . ?
C03H C04J C5 C33 149.4(3) . . . . ?
C03H C04J C5 C6 64.0(3) . . . . ?
C03H C04J C5 C33A -133.1(4) . . . . ?
C03H C028 C82 O00N -179.15(16) . . . . ?
C03H C028 C82 C037 2.6(3) . . . . ?
C03I C02H C03W C03V -177.3(2) . . . . ?
C03I C02H C022 O00W -0.5(3) . . . . ?
C03I C02H C022 C029 179.94(18) . . . . ?
C03I C02V C03A O00Z -9.0(4) . . . . ?
C03I C02V C03A C040 171.6(3) . . . . ?
C03I C02V C04P C20 -172.7(3) . . . . ?
C03M C03Q C043 C04B 179.0(2) . . . . ?
C03N C03V C03W C02H -3.7(4) . . . . ?
C03N C03V C05H C11 -112.6(4) . . . . ?
C03N C03V C05H C22 124.3(3) . . . . ?
C03N C03V C05H C057 4.9(4) . . . . ?
C03O C03Q C043 C04B -1.5(4) . . . . ?
C03O C03U C04C C04B 0.4(4) . . . . ?
C03O C03U C041 C03B 97.1(2) . . . . ?
C03P C03B C041 C03U 38.7(3) . . . . ?
C03P C042 C044 C02L 1.8(4) . . . . ?
C03Q C03M C029 C03N -78.9(3) . . . . ?
C03Q C03M C029 C022 99.5(2) . . . . ?
C03Q C03O C03U C04C -2.9(3) . . . . ?
C03Q C03O C03U C041 175.5(2) . . . . ?
C03R C032 C79 C017 178.1(2) . . . . ?
C03S C04N C049 C02X 3.6(5) . . . . ?
C03S C04N C51 C23 -125.3(4) . . . . ?
C03S C04N C51 C46 -8.8(6) . . . . ?
C03S C04N C51 C48 121.8(4) . . . . ?
C03T C030 C031 C02E -179.47(19) . . . . ?
C03U C03O C03Q C03M -177.09(19) . . . . ?
C03U C03O C03Q C043 3.5(3) . . . . ?
C03V C03N C029 C03M 177.8(2) . . . . ?
C03V C03N C029 C022 -0.6(3) . . . . ?
C03W C02H C03I C02V -86.3(2) . . . . ?
C03W C02H C022 O00W -179.07(17) . . . . ?
C03W C02H C022 C029 1.4(3) . . . . ?
C03W C03V C05H C11 67.6(4) . . . . ?
C03W C03V C05H C22 -55.4(3) . . . . ?
C03W C03V C05H C057 -174.9(3) . . . . ?
C03Y C04J C5 C30 147.0(3) . . . . ?
C03Y C04J C5 C33 -26.3(4) . . . . ?
C03Y C04J C5 C6 -111.7(3) . . . . ?
C03Y C04J C5 C33A 51.2(4) . . . . ?
C03Y C037 C82 O00N 178.91(18) . . . . ?
C03Y C037 C82 C028 -2.9(3) . . . . ?
C03Z C7 C54 C16 -142.7(3) . . . . ?
C03Z C7 C54 C17 43.6(4) . . . . ?
C03Z C19 O2 Ti6 120.7(4) . . . . ?
C03Z C19 O1A Ti6 -118.1(3) . . . . ?
C04A C02Z C026 C01B 178.0(2) . . . . ?
C04C C03U C041 C03B -84.6(3) . . . . ?
C04C C04B C043 C03Q -1.0(4) . . . . ?
C04C C04B C53 C8 -126.8(4) . . . . ?
C04C C04B C53 C9 -4.8(4) . . . . ?
C04C C04B C53 C10 106.5(4) . . . . ?
C04C C04B C53 C1A -175.9(4) . . . . ?
C04C C04B C53 C3A -56.8(5) . . . . ?
C04C C04B C53 C6A 61.5(5) . . . . ?
C04D C03X C036 C03G -3.0(4) . . . . ?
C04D C03X C053 C32 -62.6(3) . . . . ?
C04D C03X C053 C39 -172.6(3) . . . . ?
C04D C03X C053 C65 52.5(5) . . . . ?
C04D C03X C053 C61 23.8(5) . . . . ?
C04D C03X C053 C31 -121.4(5) . . . . ?
C04D C03X C053 C35 129.7(4) . . . . ?
C04D C03Z C7 C54 -90.2(3) . . . . ?
C04D C03Z C19 C03G -10.3(4) . . . . ?
C04D C03Z C19 O2 162.8(3) . . . . ?
C04D C03Z C19 O1A -153.6(3) . . . . ?
C44 C03J C035 C01Q 179.5(2) . . . . ?
C44 C03J C70 C01R -179.7(2) . . . . ?
C04H C03L C038 C02G 178.5(2) . . . . ?
C04J C03H C028 C03D -178.7(2) . . . . ?
C04J C03H C028 C82 -0.7(3) . . . . ?
C04J C03Y C037 C03E -180.0(2) . . . . ?
C04J C03Y C037 C82 1.4(3) . . . . ?
C04N C03S C72 C01O -1.4(4) . . . . ?
C04N C03S C72 C02R 172.4(3) . . . . ?
C04P C02V C03A O00Z 177.1(3) . . . . ?
C04P C02V C03A C040 -2.2(4) . . . . ?
C04P C02V C03I C02H 90.5(3) . . . . ?
C04P C20 C50 C43 69.2(5) . . . . ?
C04P C20 C50 C45 -171.1(5) . . . . ?
C04P C20 C50 C49 -43.2(6) . . . . ?
C04Q C04I C039 C02F 179.0(2) . . . . ?
C04Q C04I C039 C02M -2.9(3) . . . . ?
C04T C03T C030 C02P -0.5(3) . . . . ?
C04T C03T C030 C031 178.8(2) . . . . ?
C04U C20 C50 C43 -120.0(4) . . . . ?
C04U C20 C50 C45 -0.3(7) . . . . ?
C04U C20 C50 C49 127.7(4) . . . . ?
C04U C040 C047 C34 129.0(3) . . . . ?
C04X C03T C030 C02P 116.2(2) . . . . ?
C04X C03T C030 C031 -64.5(3) . . . . ?
C05H C03V C03W C02H 176.1(2) . . . . ?
C4 C27 C41 C17 -5.2(6) . . . . ?
C4 C27 C41 C18 178.1(4) . . . . ?
C7 C03Z C04D C03X -176.7(3) . . . . ?
C7 C03Z C19 C03G 168.9(3) . . . . ?
C7 C03Z C19 O2 -17.9(4) . . . . ?
C7 C03Z C19 O1A 25.7(4) . . . . ?
C16 C34 C047 C040 99.3(3) . . . . ?
C018 C77 C78 C017 96.62(19) . . . . ?
C18 C34 C047 C040 -96.1(4) . . . . ?
C19 C03G C036 C03X -4.1(4) . . . . ?
C19 C03Z C04D C03X 2.5(4) . . . . ?
C19 C03Z C7 C54 90.6(3) . . . . ?
C20 C04U C040 C03A -0.4(5) . . . . ?
C20 C04U C040 C047 171.6(3) . . . . ?
C022 C02H C03I C02V 95.2(2) . . . . ?
C022 C02H C03W C03V 1.4(3) . . . . ?
C025 C02C C033 C02W -2.4(3) . . . . ?
C025 C02C C034 C02G -56.1(3) . . . . ?
C26 Ti6 O2 C19 169.3(5) . . . . ?
C26 Ti6 O1A C19 39.4(6) . . . . ?
C026 C01B C01T O00D -177.61(16) . . . . ?
C026 C01B C01T C62 0.8(3) . . . . ?
C026 C01B C74 C01F -77.1(2) . . . . ?
C026 C02Z C04A C04L 123.4(3) . . . . ?
C026 C02Z C04A C04Z 5.6(3) . . . . ?
C026 C02Z C04A C059 -117.7(3) . . . . ?
C027 C02Q C032 C03R -178.2(2) . . . . ?
C027 C02Q C032 C79 1.7(3) . . . . ?
C28 C042 C044 C02L -178.9(2) . . . . ?
C028 C03D C03G C19 -78.4(3) . . . . ?
C028 C03D C03G C036 101.1(3) . . . . ?
C028 C03H C04J C03Y -0.8(3) . . . . ?
C028 C03H C04J C5 -176.8(2) . . . . ?
C029 C03M C03Q C03O -88.2(2) . . . . ?
C029 C03M C03Q C043 91.2(3) . . . . ?
C029 C03N C03V C03W 3.2(3) . . . . ?
C029 C03N C03V C05H -176.6(2) . . . . ?
C29 C27 C41 C17 -116.7(5) . . . . ?
C29 C27 C41 C18 66.5(5) . . . . ?
C3 C03C C73 C01F 175.3(3) . . . . ?
C031 C02E C02J O011 -179.65(16) . . . . ?
C031 C02E C02J C02B 3.2(3) . . . . ?
C031 C02E C02U C02L 132.2(2) . . . . ?
C032 C02Q C027 C80 -0.2(3) . . . . ?
C032 C02Q C027 C81 -178.1(2) . . . . ?
C033 C02C C025 O00P 179.46(17) . . . . ?
C033 C02C C025 C024 4.4(3) . . . . ?
C033 C02C C034 C02G 134.7(2) . . . . ?
C033 C02W C03F C024 0.9(3) . . . . ?
C033 C02W C046 C04O -2.5(3) . . . . ?
C033 C02W C046 C04S -120.9(2) . . . . ?
C033 C02W C046 C04Y 118.8(2) . . . . ?
C034 C02C C025 O00P 9.9(3) . . . . ?
C034 C02C C025 C024 -165.19(18) . . . . ?
C034 C02C C033 C02W 167.2(2) . . . . ?
C034 C02G C038 C03L -171.4(2) . . . . ?
C34 C16 C54 C7 -171.1(3) . . . . ?
C34 C16 C54 C17 2.6(5) . . . . ?
C34 C18 C41 C17 -7.1(7) . . . . ?
C34 C18 C41 C27 169.7(4) . . . . ?
C035 C01Q C02S C02X 132.7(2) . . . . ?
C035 C03J C44 C21 18.2(4) . . . . ?
C035 C03J C44 C63 126.4(3) . . . . ?
C035 C03J C44 C64 -131.0(3) . . . . ?
C035 C03J C44 C47 -72.4(3) . . . . ?
C035 C03J C70 C01R 1.8(3) . . . . ?
C036 C03G C19 C03Z 11.2(4) . . . . ?
C036 C03G C19 O2 -162.0(2) . . . . ?
C036 C03G C19 O1A 155.4(3) . . . . ?
C036 C03X C04D C03Z 3.9(4) . . . . ?
C036 C03X C053 C32 115.9(3) . . . . ?
C036 C03X C053 C39 5.8(5) . . . . ?
C036 C03X C053 C65 -129.0(4) . . . . ?
C036 C03X C053 C61 -157.8(4) . . . . ?
C036 C03X C053 C31 57.1(6) . . . . ?
C036 C03X C053 C35 -51.9(4) . . . . ?
C037 C03Y C04J C03H 0.4(4) . . . . ?
C037 C03Y C04J C5 176.3(2) . . . . ?
C038 C02G C034 C02C -93.3(2) . . . . ?
C038 C03L C04H C05A -2.6(4) . . . . ?
C038 C03L C04H C05D -122.3(3) . . . . ?
C038 C03L C04H C05G 115.8(3) . . . . ?
C039 C02F C76 C018 -0.3(3) . . . . ?
C039 C02F C76 C75 179.84(19) . . . . ?
C039 C02M C77 C018 -1.1(3) . . . . ?
C039 C02M C77 C78 176.13(19) . . . . ?
C040 C04U C20 C04P -0.7(6) . . . . ?
C040 C04U C20 C50 -172.1(4) . . . . ?
C41 C17 C54 C7 165.4(3) . . . . ?
C41 C17 C54 C16 -8.4(5) . . . . ?
C41 C18 C34 C16 1.2(6) . . . . ?
C41 C18 C34 C047 -163.9(4) . . . . ?
C041 C03B C03P C042 172.3(2) . . . . ?
C041 C03U C04C C04B -177.9(2) . . . . ?
C043 C04B C04C C03U 1.6(4) . . . . ?
C043 C04B C53 C8 53.7(5) . . . . ?
C043 C04B C53 C9 175.7(3) . . . . ?
C043 C04B C53 C10 -73.0(5) . . . . ?
C043 C04B C53 C1A 4.6(5) . . . . ?
C043 C04B C53 C3A 123.7(5) . . . . ?
C043 C04B C53 C6A -118.0(4) . . . . ?
C044 C02L C02U C02E -87.2(2) . . . . ?
C046 C02W C03F C024 179.5(2) . . . . ?
C046 C02W C033 C02C -178.6(2) . . . . ?
C049 C04N C51 C23 58.9(5) . . . . ?
C049 C04N C51 C46 175.4(4) . . . . ?
C049 C04N C51 C48 -54.0(5) . . . . ?
C050 C04I C039 C02F 60.3(3) . . . . ?
C050 C04I C039 C02M -121.5(3) . . . . ?
C051 C03T C030 C02P -123.6(2) . . . . ?
C051 C03T C030 C031 55.7(3) . . . . ?
C51 C04N C049 C02X 179.6(3) . . . . ?
C53 C04B C04C C03U -178.0(2) . . . . ?
C53 C04B C043 C03Q 178.5(3) . . . . ?
C053 C03X C04D C03Z -177.6(3) . . . . ?
C053 C03X C036 C03G 178.4(3) . . . . ?
C54 C16 C34 C18 1.0(5) . . . . ?
C54 C16 C34 C047 165.9(3) . . . . ?
C54 C17 C41 C18 10.6(6) . . . . ?
C54 C17 C41 C27 -166.2(4) . . . . ?
C055 C04I C039 C02F -59.4(3) . . . . ?
C055 C04I C039 C02M 118.8(3) . . . . ?
C58 C27 C41 C17 115.0(5) . . . . ?
C58 C27 C41 C18 -61.8(6) . . . . ?
C70 C01R C75 C76 89.6(2) . . . . ?
C70 C03J C44 C21 -160.2(2) . . . . ?
C70 C03J C44 C63 -52.0(4) . . . . ?
C70 C03J C44 C64 50.6(4) . . . . ?
C70 C03J C44 C47 109.2(3) . . . . ?
C70 C03J C035 C01Q -2.0(4) . . . . ?
C71 C02R C72 C01O -143.4(2) . . . . ?
C71 C02R C72 C03S 42.9(3) . . . . ?
C71 C02Y C03C C3 -176.1(3) . . . . ?
C71 C02Y C03C C73 2.4(3) . . . . ?
C72 C01O C02X C02S 163.9(2) . . . . ?
C72 C01O C02X C049 -4.4(4) . . . . ?
C72 C02R C71 C01J 85.2(2) . . . . ?
C72 C02R C71 C02Y -99.4(2) . . . . ?
C72 C03S C04N C049 -2.9(5) . . . . ?
C72 C03S C04N C51 -178.8(3) . . . . ?
C73 C01F C01J O00R -174.20(17) . . . . ?
C73 C01F C01J C71 8.1(3) . . . . ?
C73 C01F C74 C01B 107.4(2) . . . . ?
C73 C03C C3 C59 -142.1(3) . . . . ?
C73 C03C C3 C38 -5.8(4) . . . . ?
C73 C03C C3 C40 109.3(3) . . . . ?
C74 C01B C01T O00D 2.7(3) . . . . ?
C74 C01B C01T C62 -178.87(16) . . . . ?
C74 C01B C026 C02Z 179.40(18) . . . . ?
C74 C01F C01J O00R 9.8(3) . . . . ?
C74 C01F C01J C71 -167.89(17) . . . . ?
C74 C01F C73 C03C 174.00(19) . . . . ?
C75 C01R C70 C03J -174.5(2) . . . . ?
C76 C02F C039 C02M -1.0(3) . . . . ?
C76 C02F C039 C04I 177.2(2) . . . . ?
C76 C018 C77 C02M -0.3(3) . . . . ?
C76 C018 C77 C78 -177.43(17) . . . . ?
C77 C02M C039 C02F 1.7(3) . . . . ?
C77 C02M C039 C04I -176.5(2) . . . . ?
C77 C018 C76 C02F 0.9(3) . . . . ?
C77 C018 C76 C75 -179.18(18) . . . . ?
C78 C017 C79 C032 -179.6(2) . . . . ?
C78 C017 C80 O00J -1.8(3) . . . . ?
C78 C017 C80 C027 -178.78(18) . . . . ?
C79 C017 C78 C77 86.4(2) . . . . ?
C79 C017 C80 O00J 178.15(17) . . . . ?
C79 C017 C80 C027 1.2(3) . . . . ?
C80 C017 C78 C77 -93.6(2) . . . . ?
C80 C017 C79 C032 0.4(3) . . . . ?
C80 C027 C81 C01S 104.3(2) . . . . ?
C81 C01S C01X O00L 5.8(2) . . . . ?
C81 C01S C01X C02G -172.22(17) . . . . ?
C81 C01S C02O C03L 172.50(19) . . . . ?
C81 C027 C80 O00J -0.3(3) . . . . ?
C81 C027 C80 C017 176.52(18) . . . . ?
O1 Ti6 O2 C19 -25.3(5) . . . . ?
C55 C03R C032 C02Q 2.7(4) . . . . ?
C55 C03R C032 C79 -177.3(3) . . . . ?
C56 C03R C032 C02Q -122.1(3) . . . . ?
C56 C03R C032 C79 57.9(3) . . . . ?
C57 C03R C032 C02Q 119.3(3) . . . . ?
C57 C03R C032 C79 -60.7(3) . . . . ?
C15 C03R C032 C02Q -172.4(4) . . . . ?
C15 C03R C032 C79 7.7(4) . . . . ?
C25 C03R C032 C02Q 54.1(6) . . . . ?
C25 C03R C032 C79 -125.9(6) . . . . ?
C36A C28 C042 C03P -54.1(6) . . . . ?
C36A C28 C042 C044 126.7(5) . . . . ?
C37A C28 C042 C03P 77.0(4) . . . . ?
C37A C28 C042 C044 -102.2(4) . . . . ?
C38A C28 C042 C03P -167.9(4) . . . . ?
C38A C28 C042 C044 12.9(5) . . . . ?
C42 C03R C032 C02Q -63.6(5) . . . . ?
C42 C03R C032 C79 116.4(4) . . . . ?
C36B C28 C042 C03P -4.0(5) . . . . ?
C36B C28 C042 C044 176.8(3) . . . . ?
C37B C28 C042 C03P 138.4(5) . . . . ?
C37B C28 C042 C044 -40.8(6) . . . . ?
C38B C28 C042 C03P -118.1(4) . . . . ?
C38B C28 C042 C044 62.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.972 0.000 -0.457 4250.1 382.3 '38 H2O'
2 -0.496 0.500 -0.995 4250.1 382.3 '38 H2O'
3 0.000 0.230 0.750 397.8 104.5 '10 H2O'
4 0.000 0.770 0.250 397.8 104.6 '10 H2O'
5 0.500 0.270 0.250 397.8 104.6 '10 H2O'
6 0.500 0.730 0.750 397.8 104.5 '10 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-HFa-b
_audit_block_doi                 10.5517/ccdc.csd.cc2bzp23
_database_code_depnum_ccdc_archive 'CCDC 2174435'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti16L4-1-HFa-b      
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT241_Ti16L4-1-HFa-b      
; 
PROBLEM:High   'MainMol' Ueq as Compared to Neighbors of        Na2 Check  
RESPONSE: The thermal vibration of Na2 ion at the end is large.
;
_vrf_PLAT242_Ti16L4-1-HFa-b      
; 
PROBLEM:Low    'MainMol' Ueq as Compared to Neighbors of         C3 Check   
RESPONSE: The thermal shock of the tertiary butyl group connected to C3 is large.
;
_vrf_PLAT417_Ti16L4-1-HFa-b      
; 
PROBLEM: Short Inter D-H..H-D       H2E      ..H12W     .       1.80 Ang.  
                                                1-x,y,3/2-z  =      2_656 Check .   
RESPONSE: Two free water molecules are close together.
;
_vrf_PLAT420_Ti16L4-1-HFa-b      
; 
PROBLEM: D-H Bond Without Acceptor  O1       --H1D      .     Please Check .   
RESPONSE: Free water molecules cannot find hydrogen receptors.
;
_vrf_PLAT355_Ti16L4-1-HFa-b      
; 
PROBLEM:Long   O-H (X0.82,N0.98A)  O12      - H12V     .       1.10 Ang   
RESPONSE: Free water molecules cannot find hydrogen receptors.
;
# end Validation Reply Form
_audit_creation_date             2023-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C364 H436 Na4 O80 Ti16, 25[H2O], 0[H2O], 7[H2O], 1[H2O]'
_chemical_formula_sum            'C364 H502 Na4 O113 Ti16'
_chemical_formula_weight         7543.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1104 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.982(7)
_cell_length_b                   33.195(6)
_cell_length_c                   36.904(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.349(6)
_cell_angle_gamma                90
_cell_volume                     42718(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    150
_cell_measurement_theta_max      47.47
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.577
_shelx_estimated_absorpt_T_min   0.426
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.7529.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             15944
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            187652
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        48.238
_diffrn_reflns_theta_max         48.238
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.23
_diffrn_source_power             0.1557878
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18322
_reflns_number_total             30448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2223
_refine_ls_number_reflns         30448
_refine_ls_number_restraints     606
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1858P)²+45.2443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2702
_refine_ls_wR_factor_ref         0.3040
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C70-C144
 1.45 with sigma of 0.01
 C112-C111
 2.2 with sigma of 0.01
 C125-C130
 1.45 with sigma of 0.01
 C69-C70
 2.2 with sigma of 0.01
 C119-C47
 2.2 with sigma of 0.01
 C122-C104
 1.45 with sigma of 0.01
 C122-C139
 1.45 with sigma of 0.01
 C122-C47
 1.45 with sigma of 0.01
 C7-C9
 1.45 with sigma of 0.01
 C7-C8
 1.45 with sigma of 0.01
 C7-C10
 1.45 with sigma of 0.01
3. Rigid bond restraints
 C144, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C122 \\sim C47: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C116 \\sim C102: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C97 \\sim C68 \\sim C79 \\sim C6: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Na2 \\sim O3 \\sim O34: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C27 \\sim C119 \\sim C47 \\sim C139 \\sim C127 \\sim C104 \\sim C122: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C132 \\sim C128 \\sim C110 \\sim C111 \\sim C112 \\sim C101: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C114 \\sim C115 \\sim C117 \\sim C103: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C33 \\sim C38 \\sim C37 \\sim C131: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C12 \\sim C13 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C140 \\sim C141 \\sim C142 \\sim O4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C135 \\sim C108 \\sim C109: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C144 \\sim C70: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C7 \\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C130 \\sim C123 \\sim C138 \\sim C125: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C3 \\sim C4 \\sim C2 \\sim C1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C105) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C112)
\\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C134) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C137)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C97) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C69) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C128)=Sof(H12p)=Sof(H12q)=Sof(H12r)=Sof(C111)=Sof(H11u)=Sof(H11v)=
 Sof(H11w)=1-FVAR(1)
 Sof(C132)=Sof(H13j)=Sof(H13k)=Sof(H13l)=Sof(C110)=Sof(H11r)=Sof(H11s)=
 Sof(H11t)=FVAR(1)
 Sof(C70)=Sof(H70a)=Sof(H70b)=Sof(H70c)=Sof(C137)=Sof(H13s)=Sof(H13t)=
 Sof(H13u)=1-FVAR(2)
 Sof(C78)=Sof(H78a)=Sof(H78b)=Sof(H78c)=Sof(C145)=Sof(H14a)=Sof(H14b)=
 Sof(H14c)=FVAR(2)
 Sof(C104)=Sof(H10s)=Sof(H10t)=Sof(H10u)=Sof(C139)=Sof(H13v)=Sof(H13w)=
 Sof(H13x)=Sof(C27)=Sof(H27a)=Sof(H27b)=Sof(H27c)=1-FVAR(3)
 Sof(C127)=Sof(H12s)=Sof(H12t)=Sof(H12u)=Sof(C47)=Sof(H47a)=Sof(H47b)=
 Sof(H47c)=Sof(C119)=Sof(H11x)=Sof(H11y)=Sof(H)=FVAR(3)
 Fixed Sof: C118(0.5) H11i(0.5) H11j(0.5) H11k(0.5) C136(0.5) H13p(0.5)
 H13q(0.5) H13r(0.5)
6.a Riding coordinates:
 C9(H9a,H9b,H9c), C123(H12m,H12n,H12o), C70(H70a,H70b,H70c)
6.b Rotating group:
 O1(H1d,H1e), O12(H12v,H12w), O2(H2d,H2e), O36(H36a,H36b)
6.c Secondary CH2 refined with riding coordinates:
 C01U(H01a,H01b), C01W(H01c,H01d), C32(H32a,H32b), C24(H24a,H24b), C02C(H02a,
 H02b), C02L(H02c,H02d), C02Q(H02e,H02f), C02W(H02g,H02h), C02Y(H02i,H02j),
 C90(H90a,H90b), C11(H11a,H11b), C03I(H03a,H03b), C03N(H03d,H03f), C67(H67a,
 H67b), C044(H04a,H04b), C04L(H04c,H04d)
6.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C34(H34), C02N(H02N), C13(H13), C28(H28), C30(H30), C91(H91),
 C033(H033), C36(H36), C18(H18), C038(H038), C03C(H03C), C03E(H03E), C15(H15),
 C03J(H03J), C54(H54), C95(H95), C03P(H03P), C82(H82), C85(H85), C03W(H03W),
 C041(H041), C89(H89), C109(H109), C72(H72), C80(H80), C76(H76), C04N(H04N),
 C42(H42), C04T(H04T), C52(H52), C63(H63), C39(H39), C65(H65)
6.e Idealised Me refined as rotating group:
 C46(H46a,H46b,H46c), C44(H44a,H44b,H44c), C129(H12a,H12b,H12c), C134(H13a,
 H13b,H13c), C43(H43a,H43b,H43c), C126(H12d,H12e,H12f), C120(H12g,H12h,H12i),
 C68(H68a,H68b,H68c), C133(H13d,H13e,H13f), C107(H10a,H10b,H10c), C105(H10d,
 H10e,H10f), C106(H10g,H10h,H10i), C71(H71a,H71b,H71c), C69(H69a,H69b,H69c),
 C6(H6a,H6b,H6c), C10(H10j,H10k,H10l), C58(H58a,H58b,H58c), C51(H51a,H51b,H51c),
  C103(H10m,H10n,H10o), C38(H38a,H38b,H38c), C78(H78a,H78b,H78c), C33(H33a,H33b,
 H33c), C48(H48a,H48b,H48c), C61(H61a,H61b,H61c), C49(H49a,H49b,H49c), C4(H4a,
 H4b,H4c), C112(H11c,H11d,H11e), C8(H8a,H8b,H8c), C125(H12j,H12k,H12l),
 C131(H13g,H13h,H13i), C97(H97a,H97b,H97c), C102(H10p,H10q,H10r), C113(H11f,
 H11g,H11h), C118(H11i,H11j,H11k), C59(H59a,H59b,H59c), C145(H14a,H14b,H14c),
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C117(H11l,H11m,H11n), C115(H11o,H11p,H11q),
 C132(H13j,H13k,H13l), C110(H11r,H11s,H11t), C128(H12p,H12q,H12r), C111(H11u,
 H11v,H11w), C138(H13m,H13n,H13o), C136(H13p,H13q,H13r), C137(H13s,H13t,H13u),
 C127(H12s,H12t,H12u), C47(H47a,H47b,H47c), C119(H11x,H11y,H), C104(H10s,H10t,
 H10u), C139(H13v,H13w,H13x), C27(H27a,H27b,H27c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.56705(3) 0.93458(3) 0.73660(3) 0.0629(3) Uani 1 1 d . . . . .
Ti5 Ti 0.64953(3) 0.65090(3) 0.69295(3) 0.0695(3) Uani 1 1 d . . . . .
Ti8 Ti 0.53040(3) 0.52525(3) 0.69190(3) 0.0700(3) Uani 1 1 d . . . . .
Ti2 Ti 0.54894(3) 0.89151(4) 0.65122(3) 0.0749(3) Uani 1 1 d . . . . .
Ti4 Ti 0.60373(3) 0.80570(4) 0.63827(3) 0.0718(3) Uani 1 1 d . . . . .
Ti6 Ti 0.57084(3) 0.60484(4) 0.65214(3) 0.0753(3) Uani 1 1 d . . . . .
Ti3 Ti 0.62070(3) 0.85305(4) 0.71726(3) 0.0794(4) Uani 1 1 d . . . . .
Ti7 Ti 0.61750(3) 0.56328(4) 0.73298(3) 0.0817(4) Uani 1 1 d . . . . .
O19 O 0.52720(10) 0.89503(11) 0.74421(10) 0.0625(9) Uani 1 1 d . . . . .
O18 O 0.52623(10) 0.97426(11) 0.74318(10) 0.0642(9) Uani 1 1 d . . . . .
O5 O 0.48760(10) 0.56520(12) 0.77336(11) 0.0687(10) Uani 1 1 d . . . . .
O6 O 0.58572(10) 0.51852(12) 0.73931(10) 0.0690(10) Uani 1 1 d . . . . .
O20 O 0.53179(10) 0.93778(12) 0.67492(10) 0.0680(10) Uani 1 1 d . . . . .
O28 O 0.59253(11) 0.75923(14) 0.67001(11) 0.0690(10) Uani 1 1 d . . . . .
O16 O 0.59653(10) 0.93002(12) 0.78980(10) 0.0687(10) Uani 1 1 d . . . . .
O31 O 0.55951(11) 0.56784(12) 0.68457(11) 0.0721(10) Uani 1 1 d . . . . .
O4 O 0.59303(11) 0.97801(13) 0.73018(11) 0.0716(10) Uani 1 1 d . U . . .
O26 O 0.66225(11) 0.69744(14) 0.66061(11) 0.0727(11) Uani 1 1 d . . . . .
O30 O 0.61842(10) 0.61204(12) 0.70277(10) 0.0698(10) Uani 1 1 d . . . . .
O25 O 0.61292(11) 0.69723(14) 0.69469(11) 0.0701(10) Uani 1 1 d . . . . .
O27 O 0.64219(11) 0.75997(15) 0.63692(12) 0.0761(11) Uani 1 1 d . . . . .
O00M O 0.60771(10) 0.63589(12) 0.63581(11) 0.0704(10) Uani 1 1 d . . . . .
O00N O 0.68593(11) 0.62133(12) 0.68592(12) 0.0743(11) Uani 1 1 d . . . . .
O33 O 0.65004(10) 0.82210(13) 0.69150(11) 0.0727(11) Uani 1 1 d . . . . .
O7 O 0.51209(11) 0.48641(13) 0.72616(12) 0.0742(11) Uani 1 1 d . . . . .
O00Q O 0.58331(10) 0.89108(12) 0.71587(10) 0.0671(10) Uani 1 1 d . . . . .
O9 O 0.48364(11) 0.53241(13) 0.65139(12) 0.0806(12) Uani 1 1 d . . . . .
O8 O 0.54152(11) 0.48142(14) 0.66952(11) 0.0739(11) Uani 1 1 d . . . . .
O00T O 0.58272(11) 0.84404(12) 0.66120(11) 0.0685(10) Uani 1 1 d . . . . .
O00U O 0.62144(12) 0.83579(14) 0.60885(12) 0.0843(12) Uani 1 1 d . . . . .
O24 O 0.50463(11) 0.86116(13) 0.64191(12) 0.0798(12) Uani 1 1 d . . . . .
O13 O 0.56196(12) 0.78834(14) 0.59539(11) 0.0820(12) Uani 1 1 d . . . . .
O00X O 0.68269(11) 0.66809(13) 0.74241(12) 0.0808(12) Uani 1 1 d . . . . .
O32 O 0.62598(12) 0.52907(14) 0.68597(13) 0.0860(12) Uani 1 1 d . . . . .
O3 O 0.61618(12) 0.59226(14) 0.77579(11) 0.0824(12) Uani 1 1 d . . . . .
O15 O 0.65251(13) 0.84283(14) 0.76614(12) 0.0885(13) Uani 1 1 d . . . . .
O29 O 0.58977(13) 0.80699(14) 0.73085(12) 0.0869(12) Uani 1 1 d . . . . .
O21 O 0.64874(13) 0.89986(17) 0.70981(15) 0.1031(16) Uani 1 1 d . . . . .
O22 O 0.59993(14) 0.92656(14) 0.65613(14) 0.0947(14) Uani 1 1 d . . . . .
C014 C 0.500000 0.9125(3) 0.750000 0.059(2) Uani 1 2 d S T P . .
O11 O 0.53020(12) 0.61647(14) 0.60886(13) 0.0901(13) Uani 1 1 d . . . . .
O34 O 0.54778(12) 0.65004(14) 0.67592(13) 0.0888(13) Uani 1 1 d . . . . .
O17 O 0.66428(12) 0.54664(15) 0.75957(13) 0.0949(14) Uani 1 1 d . . . . .
C018 C 0.500000 0.9573(3) 0.750000 0.059(2) Uani 1 2 d S T P . .
C019 C 0.500000 0.5486(3) 0.750000 0.066(2) Uani 1 2 d S T P . .
O23 O 0.53402(14) 0.90574(16) 0.60159(13) 0.1025(15) Uani 1 1 d . . . . .
O10 O 0.58671(14) 0.55784(15) 0.62875(13) 0.0924(13) Uani 1 1 d . . . . .
C01C C 0.64289(18) 0.7279(2) 0.65621(17) 0.0683(16) Uani 1 1 d . . . . .
C01D C 0.500000 0.5026(3) 0.750000 0.071(2) Uani 1 2 d S T P . .
C01E C 0.61295(17) 0.7283(2) 0.67554(17) 0.0683(16) Uani 1 1 d . . . . .
C01G C 0.63262(16) 0.9418(2) 0.81396(16) 0.0689(16) Uani 1 1 d . . . . .
C01H C 0.67321(16) 0.8214(2) 0.79974(16) 0.0708(16) Uani 1 1 d . . . . .
C25 C 0.46580(17) 0.9566(2) 0.64413(16) 0.0711(16) Uani 1 1 d . . . . .
C01J C 0.65883(18) 0.9119(2) 0.83450(17) 0.0760(17) Uani 1 1 d . . . . .
C21 C 0.44125(17) 0.88840(19) 0.61677(16) 0.0698(16) Uani 1 1 d . . . . .
C20 C 0.40377(18) 0.8884(2) 0.58852(17) 0.0795(18) Uani 1 1 d . . . . .
H20 H 0.385454 0.905964 0.591706 0.095 Uiso 1 1 calc R U . . .
C74 C 0.59867(17) 0.4882(2) 0.76707(18) 0.0792(18) Uani 1 1 d . . . . .
C01N C 0.69165(16) 0.78737(19) 0.79679(17) 0.0679(15) Uani 1 1 d . . . . .
C01P C 0.60753(18) 0.6425(2) 0.59797(18) 0.0750(17) Uani 1 1 d . . . . .
C23 C 0.45724(17) 0.8361(2) 0.58023(17) 0.0740(17) Uani 1 1 d . . . . .
C140 C 0.57478(17) 1.0395(2) 0.69456(19) 0.0756(16) Uani 1 1 d . U . . .
C01S C 0.70663(17) 0.78901(19) 0.73607(18) 0.0724(16) Uani 1 1 d . . . . .
C26 C 0.50404(17) 0.96685(19) 0.65452(16) 0.0681(15) Uani 1 1 d . . . . .
C01U C 0.68519(16) 0.7682(2) 0.75743(17) 0.0748(17) Uani 1 1 d . . . . .
H01A H 0.693374 0.739637 0.761814 0.090 Uiso 1 1 calc R U . . .
H01B H 0.657423 0.768638 0.740534 0.090 Uiso 1 1 calc R U . . .
C56 C 0.54226(19) 0.8038(2) 0.55844(17) 0.0768(17) Uani 1 1 d . . . . .
C01W C 0.48541(17) 0.8059(2) 0.57705(17) 0.0762(17) Uani 1 1 d . . . . .
H01C H 0.472029 0.779666 0.569689 0.091 Uiso 1 1 calc R U . . .
H01D H 0.506050 0.802602 0.603650 0.091 Uiso 1 1 calc R U . . .
C22 C 0.46807(16) 0.8622(2) 0.61245(18) 0.0719(16) Uani 1 1 d . . . . .
C141 C 0.59112(17) 1.0193(2) 0.73056(19) 0.0739(15) Uani 1 1 d . U . . .
C01Z C 0.67336(17) 0.8365(2) 0.83495(18) 0.0740(17) Uani 1 1 d . . . . .
C34 C 0.5718(2) 1.0798(2) 0.6950(2) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.561016 1.093944 0.670711 0.107 Uiso 1 1 calc R U . . .
C31 C 0.51545(17) 1.0037(2) 0.64483(16) 0.0719(16) Uani 1 1 d . . . . .
C41 C 0.45645(19) 0.5511(2) 0.58288(19) 0.088(2) Uani 1 1 d . . . A 1
C023 C 0.63507(18) 0.5899(2) 0.81652(18) 0.0834(19) Uani 1 1 d . . . . .
C32 C 0.55685(18) 1.0155(2) 0.65520(17) 0.0780(17) Uani 1 1 d . . . . .
H32A H 0.558302 1.032067 0.633548 0.094 Uiso 1 1 calc R U . . .
H32B H 0.572155 0.990775 0.657288 0.094 Uiso 1 1 calc R U . . .
C24 C 0.45286(17) 0.9156(2) 0.65238(17) 0.0749(17) Uani 1 1 d . . . . .
H24A H 0.474011 0.902798 0.674737 0.090 Uiso 1 1 calc R U . . .
H24B H 0.430868 0.919007 0.660086 0.090 Uiso 1 1 calc R U . . .
C143 C 0.46769(18) 0.5212(2) 0.61116(19) 0.090(2) Uani 1 1 d . . . A 1
C135 C 0.64176(19) 0.9831(2) 0.81839(18) 0.0814(18) Uani 1 1 d . U . . .
C142 C 0.60147(18) 1.0384(2) 0.7664(2) 0.0812(18) Uani 1 1 d . U . . .
C12 C 0.46362(18) 0.6264(2) 0.57088(19) 0.0828(18) Uani 1 1 d . U . . .
C93 C 0.71157(18) 0.62533(19) 0.6692(2) 0.0758(17) Uani 1 1 d . . . . .
C02C C 0.64681(18) 0.86920(18) 0.83542(17) 0.0711(16) Uani 1 1 d . . . . .
H02A H 0.641544 0.865712 0.859442 0.085 Uiso 1 1 calc R U . . .
H02B H 0.622244 0.865120 0.812467 0.085 Uiso 1 1 calc R U . . .
C02D C 0.7676(2) 0.7985(3) 0.7306(2) 0.094(2) Uani 1 1 d . . . . .
C02E C 0.68941(17) 0.8153(2) 0.70495(19) 0.0762(17) Uani 1 1 d . . . . .
C75 C 0.60002(18) 0.4957(2) 0.80495(19) 0.088(2) Uani 1 1 d . . . . .
C55 C 0.5043(2) 0.8144(2) 0.54829(17) 0.0820(19) Uani 1 1 d . . . . .
C16 C 0.51163(18) 0.6726(2) 0.56565(18) 0.0781(17) Uani 1 1 d . . . . .
C94 C 0.7025(2) 0.6093(2) 0.6321(2) 0.0829(18) Uani 1 1 d . . . . .
C73 C 0.60960(19) 0.4509(2) 0.7577(2) 0.0845(19) Uani 1 1 d . . . . .
C86 C 0.71388(17) 0.6360(2) 0.80506(19) 0.090(2) Uani 1 1 d . . . . .
C02L C 0.61224(19) 1.0155(2) 0.80526(18) 0.0828(19) Uani 1 1 d . . . . .
H02C H 0.620273 1.036029 0.826474 0.099 Uiso 1 1 calc R U . . .
H02D H 0.588227 1.003478 0.804821 0.099 Uiso 1 1 calc R U . . .
C87 C 0.71486(17) 0.6507(2) 0.7692(2) 0.085(2) Uani 1 1 d . . . . .
C02N C 0.71561(18) 0.7681(2) 0.83227(19) 0.089(2) Uani 1 1 d . . . . .
H02N H 0.728734 0.744173 0.830956 0.107 Uiso 1 1 calc R U . . .
C13 C 0.43582(19) 0.6463(2) 0.5396(2) 0.0893(19) Uani 1 1 d . U . . .
H13 H 0.409792 0.638317 0.531604 0.107 Uiso 1 1 calc R U . . .
C17 C 0.50250(18) 0.6387(2) 0.58162(19) 0.086(2) Uani 1 1 d . . . . .
C02Q C 0.58876(16) 0.5362(2) 0.81668(18) 0.0829(19) Uani 1 1 d . . . . .
H02E H 0.570833 0.549845 0.792580 0.100 Uiso 1 1 calc R U . . .
H02F H 0.574849 0.531262 0.833967 0.100 Uiso 1 1 calc R U . . .
C81 C 0.62133(18) 0.5636(2) 0.83739(17) 0.086(2) Uani 1 1 d . . . . .
C92 C 0.74592(18) 0.6465(2) 0.6903(2) 0.0846(19) Uani 1 1 d . . . . .
C83 C 0.66643(17) 0.6168(2) 0.83601(19) 0.085(2) Uani 1 1 d . . . . .
C02U C 0.71004(19) 0.8349(2) 0.6853(2) 0.0809(18) Uani 1 1 d . . . . .
C28 C 0.43761(19) 0.9860(2) 0.62347(18) 0.0833(19) Uani 1 1 d . . . . .
H28 H 0.411296 0.979833 0.616423 0.100 Uiso 1 1 calc R U . . .
C02W C 0.55143(18) 0.6901(2) 0.58304(18) 0.0833(19) Uani 1 1 d . . . . .
H02G H 0.550061 0.718556 0.574556 0.100 Uiso 1 1 calc R U . . .
H02H H 0.560339 0.689973 0.612141 0.100 Uiso 1 1 calc R U . . .
C02X C 0.58079(18) 0.6690(2) 0.57230(18) 0.0807(18) Uani 1 1 d . . . . .
C02Y C 0.60804(19) 0.4404(2) 0.71591(19) 0.088(2) Uani 1 1 d . . . . .
H02I H 0.610112 0.465733 0.702678 0.106 Uiso 1 1 calc R U . . .
H02J H 0.630561 0.423586 0.718992 0.106 Uiso 1 1 calc R U . . .
C30 C 0.4862(2) 1.0319(2) 0.62429(18) 0.0815(18) Uani 1 1 d . . . . .
H30 H 0.493355 1.057504 0.617865 0.098 Uiso 1 1 calc R U . . .
C91 C 0.7716(2) 0.6499(2) 0.6714(2) 0.091(2) Uani 1 1 d . . . . .
H91 H 0.795115 0.663792 0.684772 0.110 Uiso 1 1 calc R U . . .
C031 C 0.5391(2) 0.4418(2) 0.66893(18) 0.088(2) Uani 1 1 d . . . . .
C90 C 0.75202(19) 0.6686(2) 0.7278(2) 0.091(2) Uani 1 1 d . . . . .
H90A H 0.733959 0.691631 0.720502 0.109 Uiso 1 1 calc R U . . .
H90B H 0.778173 0.680190 0.737504 0.109 Uiso 1 1 calc R U . . .
C033 C 0.74610(18) 0.7814(2) 0.7482(2) 0.087(2) Uani 1 1 d . . . . .
H033 H 0.758168 0.763406 0.769606 0.104 Uiso 1 1 calc R U . . .
C36 C 0.5984(2) 1.0802(2) 0.7658(2) 0.100(2) Uani 1 1 d . . . . .
H36 H 0.606390 1.094492 0.790006 0.120 Uiso 1 1 calc R U . . .
C96 C 0.7643(2) 0.6338(2) 0.6337(2) 0.094(2) Uani 1 1 d . . . . .
C18 C 0.41973(18) 0.8372(2) 0.55256(17) 0.0819(19) Uani 1 1 d . . . . .
H18 H 0.412563 0.819398 0.530673 0.098 Uiso 1 1 calc R U . . .
C037 C 0.6463(2) 0.8318(2) 0.5907(2) 0.090(2) Uani 1 1 d . . . . .
C038 C 0.7498(2) 0.8253(2) 0.6999(3) 0.100(2) Uani 1 1 d . . . . .
H038 H 0.764982 0.837870 0.687869 0.120 Uiso 1 1 calc R U . . .
C35 C 0.5840(2) 1.1015(2) 0.7304(2) 0.100(2) Uani 1 1 d . . . . .
C19 C 0.39235(19) 0.8628(2) 0.55516(18) 0.089(2) Uani 1 1 d . . . . .
C03B C 0.6341(2) 0.6225(2) 0.5864(2) 0.087(2) Uani 1 1 d . . . . .
C03C C 0.6977(2) 0.8166(2) 0.86994(19) 0.091(2) Uani 1 1 d . . . . .
H03C H 0.698643 0.825917 0.894672 0.109 Uiso 1 1 calc R U . . .
C88 C 0.74814(18) 0.6480(2) 0.7624(2) 0.095(2) Uani 1 1 d . . . . .
C03E C 0.6088(2) 0.5313(3) 0.64940(19) 0.092(2) Uani 1 1 d . . . . .
H03E H 0.613168 0.509407 0.635100 0.111 Uiso 1 1 calc R U . . .
C11 C 0.4543(2) 0.5944(2) 0.5945(2) 0.096(2) Uani 1 1 d . . . . .
H11A H 0.427976 0.599362 0.592845 0.115 Uiso 1 1 calc R U . A 1
H11B H 0.471946 0.597616 0.622510 0.115 Uiso 1 1 calc R U . A 1
C29 C 0.44745(19) 1.0236(2) 0.61326(19) 0.0833(19) Uani 1 1 d . . . . .
C15 C 0.48189(18) 0.6915(2) 0.53417(18) 0.0861(19) Uani 1 1 d . . . . .
H15 H 0.487603 0.714659 0.522423 0.103 Uiso 1 1 calc R U . . .
C03I C 0.67840(18) 0.6471(2) 0.8141(2) 0.091(2) Uani 1 1 d . . . . .
H03A H 0.683997 0.672524 0.829309 0.109 Uiso 1 1 calc R U . . .
H03B H 0.656518 0.652312 0.788695 0.109 Uiso 1 1 calc R U . . .
C03J C 0.69687(19) 0.9239(2) 0.8573(2) 0.090(2) Uani 1 1 d . . . . .
H03J H 0.715433 0.903875 0.870329 0.108 Uiso 1 1 calc R U . B 2
C14 C 0.4447(2) 0.6774(2) 0.5198(2) 0.099(2) Uani 1 1 d . U . . .
C54 C 0.4846(2) 0.8297(2) 0.51109(19) 0.096(2) Uani 1 1 d . . . . .
H54 H 0.458923 0.838248 0.504381 0.116 Uiso 1 1 calc R U . . .
C03N C 0.6633(2) 0.5913(2) 0.6106(2) 0.089(2) Uani 1 1 d . . . . .
H03D H 0.654551 0.578903 0.629958 0.107 Uiso 1 1 calc R U . . .
H03F H 0.664979 0.569681 0.592794 0.107 Uiso 1 1 calc R U . . .
C95 C 0.7294(2) 0.6138(2) 0.6154(2) 0.094(2) Uani 1 1 d . . . . .
H95 H 0.723602 0.602571 0.589988 0.113 Uiso 1 1 calc R U . . .
C03P C 0.5817(2) 0.6764(3) 0.53495(19) 0.101(2) Uani 1 1 d . . . . .
H03P H 0.562958 0.693816 0.517136 0.121 Uiso 1 1 calc R U . . .
C124 C 0.4635(2) 0.4801(2) 0.6013(2) 0.099(2) Uani 1 1 d . . . A 1
C62 C 0.5034(2) 0.4224(2) 0.6472(2) 0.106(3) Uani 1 1 d . . . . .
C82 C 0.68344(19) 0.6143(3) 0.8772(2) 0.097(2) Uani 1 1 d . . . . .
H82 H 0.704534 0.631584 0.890675 0.116 Uiso 1 1 calc R U . . .
C57 C 0.5593(2) 0.8054(2) 0.5313(2) 0.091(2) Uani 1 1 d . . . . .
C5 C 0.6717(2) 0.5883(3) 0.8999(2) 0.116(3) Uani 1 1 d . U . . .
C85 C 0.74565(19) 0.6163(3) 0.83133(19) 0.105(3) Uani 1 1 d . . . . .
H85 H 0.744941 0.606358 0.855161 0.126 Uiso 1 1 calc R U . . .
C03W C 0.63369(19) 0.9256(3) 0.6832(2) 0.091(2) Uani 1 1 d . . . . .
H03W H 0.649743 0.947574 0.683321 0.109 Uiso 1 1 calc R U . . .
C03X C 0.6345(2) 0.8104(3) 0.5550(2) 0.100(2) Uani 1 1 d . . . . .
C03Y C 0.7204(2) 0.7834(2) 0.8689(2) 0.097(2) Uani 1 1 d . . . . .
C03Z C 0.6086(3) 0.6597(3) 0.5233(2) 0.110(3) Uani 1 1 d . . . . .
C040 C 0.6827(2) 0.8474(2) 0.6106(2) 0.088(2) Uani 1 1 d . . . . .
C041 C 0.6334(2) 0.6315(3) 0.5493(2) 0.100(2) Uani 1 1 d . . . . .
H041 H 0.650825 0.617647 0.541036 0.121 Uiso 1 1 calc R U . . .
C66 C 0.5725(2) 0.4187(2) 0.6898(2) 0.094(2) Uani 1 1 d . . . . .
C67 C 0.4678(2) 0.4471(2) 0.6304(2) 0.101(2) Uani 1 1 d . . . . .
H67A H 0.463834 0.459399 0.652930 0.121 Uiso 1 1 calc R U . A 1
H67B H 0.446221 0.428149 0.617706 0.121 Uiso 1 1 calc R U . A 1
C044 C 0.5989(2) 0.7880(3) 0.5388(2) 0.105(2) Uani 1 1 d . . . . .
H04A H 0.602218 0.764531 0.556470 0.126 Uiso 1 1 calc R U . . .
H04B H 0.597199 0.777054 0.513254 0.126 Uiso 1 1 calc R U . . .
C77 C 0.6277(2) 0.4294(3) 0.8261(2) 0.110(3) Uani 1 1 d . . . . .
C53 C 0.4996(2) 0.8334(3) 0.4831(2) 0.112(3) Uani 1 1 d . . . . .
C144 C 0.3508(2) 0.8636(3) 0.5235(2) 0.110(3) Uani 1 1 d D U . . .
C116 C 0.7478(3) 0.7632(3) 0.9074(2) 0.122(3) Uani 1 1 d . U . . .
C79 C 0.7916(3) 0.6398(3) 0.6140(3) 0.116(3) Uani 1 1 d . U . . .
C04C C 0.6982(3) 0.8228(3) 0.5561(2) 0.115(3) Uani 1 1 d . . . . .
C04D C 0.8113(2) 0.7893(3) 0.7419(3) 0.113(3) Uani 1 1 d . . . . .
C89 C 0.77980(19) 0.6265(3) 0.7901(2) 0.114(3) Uani 1 1 d . . . . .
H89 H 0.802155 0.623065 0.784797 0.137 Uiso 1 1 calc R U . . .
C109 C 0.6811(2) 0.9926(2) 0.8420(2) 0.103(2) Uani 1 1 d . U . . .
H109 H 0.688926 1.020021 0.844291 0.123 Uiso 1 1 calc R U . C 2
C84 C 0.7791(2) 0.6104(3) 0.8244(2) 0.123(3) Uani 1 1 d . . . . .
C72 C 0.6237(2) 0.4225(3) 0.7872(2) 0.105(2) Uani 1 1 d . . . . .
H72 H 0.631185 0.397034 0.780879 0.126 Uiso 1 1 calc R U . . .
C3 C 0.6904(3) 0.5861(4) 0.9444(3) 0.136(3) Uani 1 1 d . U . . .
C80 C 0.63977(19) 0.5637(3) 0.87915(19) 0.100(2) Uani 1 1 d . . . D 2
H80 H 0.630213 0.546556 0.893752 0.120 Uiso 1 1 calc R U . D 2
C45 C 0.4167(2) 1.0548(3) 0.5897(2) 0.107(2) Uani 1 1 d . . . E 2
C04L C 0.6942(2) 0.8657(2) 0.6521(2) 0.089(2) Uani 1 1 d . . . F 2
H04C H 0.713864 0.886749 0.655984 0.107 Uiso 1 1 calc R U . F 2
H04D H 0.671518 0.878878 0.653733 0.107 Uiso 1 1 calc R U . F 2
C76 C 0.6146(2) 0.4653(3) 0.8341(2) 0.107(3) Uani 1 1 d . . . G 2
H76 H 0.615240 0.469898 0.859787 0.129 Uiso 1 1 calc R U . G 2
C04N C 0.6611(3) 0.8078(3) 0.5382(2) 0.108(2) Uani 1 1 d . . . H 2
H04N H 0.653622 0.795116 0.513185 0.130 Uiso 1 1 calc R U . H 2
C46 C 0.4242(3) 1.0930(3) 0.6149(3) 0.137(3) Uani 1 1 d . . . E 2
H46A H 0.403441 1.112368 0.602293 0.205 Uiso 1 1 calc R U . E 2
H46B H 0.448653 1.105017 0.617329 0.205 Uiso 1 1 calc R U . E 2
H46C H 0.425397 1.086175 0.641165 0.205 Uiso 1 1 calc R U . E 2
C108 C 0.7081(2) 0.9639(3) 0.8615(2) 0.112(3) Uani 1 1 d . U . I 2
C42 C 0.4438(2) 0.5404(2) 0.5433(2) 0.118(3) Uani 1 1 d . U . A 1
H42 H 0.435181 0.561073 0.523949 0.142 Uiso 1 1 calc R U . A 1
C44 C 0.3765(2) 1.0397(3) 0.5800(3) 0.126(3) Uani 1 1 d . . . E 2
H44A H 0.373112 1.034282 0.604458 0.190 Uiso 1 1 calc R U . E 2
H44B H 0.372363 1.014862 0.564467 0.190 Uiso 1 1 calc R U . E 2
H44C H 0.358025 1.060171 0.564615 0.190 Uiso 1 1 calc R U . E 2
C04T C 0.7084(3) 0.8438(3) 0.5925(2) 0.113(3) Uani 1 1 d . . . J 2
H04T H 0.733155 0.855467 0.604591 0.136 Uiso 1 1 calc R U . J 2
C52 C 0.5370(3) 0.8215(3) 0.4937(2) 0.114(3) Uani 1 1 d . . . K 2
H52 H 0.548302 0.824307 0.475045 0.137 Uiso 1 1 calc R U . K 2
C40 C 0.4431(3) 0.4992(3) 0.5306(3) 0.137(3) Uani 1 1 d . U . A 1
C04W C 0.7304(3) 0.8177(3) 0.5395(3) 0.113(3) Uani 1 1 d . . . L 2
C101 C 0.4128(2) 0.6966(3) 0.4825(3) 0.132(3) Uani 1 1 d . U . . .
C63 C 0.5026(3) 0.3818(3) 0.6475(3) 0.148(4) Uani 1 1 d . . . M 2
H63 H 0.479161 0.368502 0.632552 0.177 Uiso 1 1 calc R U . M 2
C39 C 0.4520(3) 0.4706(3) 0.5597(2) 0.130(3) Uani 1 1 d . U . A 1
H39 H 0.450643 0.443020 0.552315 0.155 Uiso 1 1 calc R U . A 1
C114 C 0.5776(4) 1.1483(3) 0.7308(3) 0.143(4) Uani 1 1 d . U . N 1
C50 C 0.4758(3) 0.8525(5) 0.4422(3) 0.153(4) Uani 1 1 d . . . O 2
C65 C 0.5689(3) 0.3782(3) 0.6894(3) 0.139(4) Uani 1 1 d . . . P 2
H65 H 0.590787 0.362321 0.703926 0.166 Uiso 1 1 calc R U . P 2
C129 C 0.8325(3) 0.8296(3) 0.7511(4) 0.181(5) Uani 1 1 d . . . Q 2
H12A H 0.825138 0.844737 0.769890 0.272 Uiso 1 1 calc R U . Q 2
H12B H 0.825621 0.845198 0.726726 0.272 Uiso 1 1 calc R U . Q 2
H12C H 0.860177 0.824797 0.762675 0.272 Uiso 1 1 calc R U . Q 2
C134 C 0.6520(3) 0.4139(4) 0.8993(3) 0.153(4) Uani 1 1 d . U . R 2
H13A H 0.664380 0.440320 0.902429 0.230 Uiso 1 1 calc R U . R 2
H13B H 0.669080 0.395283 0.919170 0.230 Uiso 1 1 calc R U . R 2
H13C H 0.627894 0.416543 0.902859 0.230 Uiso 1 1 calc R U . R 2
C60 C 0.6101(3) 0.6691(4) 0.4827(3) 0.140(4) Uani 1 1 d . . . S 2
C43 C 0.4217(3) 1.0643(3) 0.5509(3) 0.146(4) Uani 1 1 d . . . E 2
H43A H 0.401982 1.083551 0.535201 0.219 Uiso 1 1 calc R U . E 2
H43B H 0.419026 1.039361 0.535741 0.219 Uiso 1 1 calc R U . E 2
H43C H 0.447140 1.075858 0.557060 0.219 Uiso 1 1 calc R U . E 2
C7 C 0.4317(3) 0.4890(4) 0.4852(3) 0.150(4) Uani 1 1 d D U . A 1
C37 C 0.7500(3) 0.9758(3) 0.8864(4) 0.151(3) Uani 1 1 d . U . . .
C121 C 0.6439(3) 0.3975(4) 0.8580(3) 0.142(3) Uani 1 1 d . U . . .
C126 C 0.8258(2) 0.7619(3) 0.7778(4) 0.156(4) Uani 1 1 d . . . . .
H12D H 0.851213 0.751578 0.781721 0.234 Uiso 1 1 calc R U . . .
H12E H 0.808007 0.739315 0.773694 0.234 Uiso 1 1 calc R U . . .
H12F H 0.827519 0.777143 0.801219 0.234 Uiso 1 1 calc R U . . .
C120 C 0.8164(3) 0.7690(3) 0.7087(4) 0.159(4) Uani 1 1 d . . . . .
H12G H 0.805669 0.785967 0.685035 0.238 Uiso 1 1 calc R U . . .
H12H H 0.803085 0.743040 0.703569 0.238 Uiso 1 1 calc R U . . .
H12I H 0.843770 0.764696 0.715351 0.238 Uiso 1 1 calc R U . . .
C64 C 0.5339(3) 0.3589(3) 0.6681(3) 0.142(3) Uani 1 1 d . U . . .
C68 C 0.8283(3) 0.6180(4) 0.6377(3) 0.155(4) Uani 1 1 d . U . . .
H68A H 0.823515 0.588928 0.636256 0.232 Uiso 1 1 calc R U . . .
H68B H 0.837735 0.626805 0.665277 0.232 Uiso 1 1 calc R U . . .
H68C H 0.847562 0.624095 0.626997 0.232 Uiso 1 1 calc R U . . .
C122 C 0.8143(3) 0.5886(4) 0.8543(3) 0.143(3) Uani 1 1 d D U . . .
C133 C 0.7433(4) 0.8575(4) 0.5336(4) 0.167(4) Uani 1 1 d . . . . .
H13D H 0.721362 0.873258 0.516094 0.250 Uiso 1 1 calc R U . L 2
H13E H 0.762127 0.854812 0.521700 0.250 Uiso 1 1 calc R U . L 2
H13F H 0.755220 0.871253 0.559123 0.250 Uiso 1 1 calc R U . L 2
C107 C 0.7131(3) 0.7955(4) 0.4991(3) 0.155(4) Uani 1 1 d . . . . .
H10A H 0.703788 0.768880 0.502815 0.232 Uiso 1 1 calc R U . L 2
H10B H 0.732924 0.792226 0.488593 0.232 Uiso 1 1 calc R U . L 2
H10C H 0.691781 0.811230 0.480579 0.232 Uiso 1 1 calc R U . L 2
C105 C 0.7634(4) 0.7922(4) 0.9396(3) 0.195(6) Uani 1 1 d . U . . .
H10D H 0.744946 0.814073 0.935758 0.292 Uiso 1 1 calc R U . . .
H10E H 0.787452 0.803236 0.939972 0.292 Uiso 1 1 calc R U . . .
H10F H 0.768286 0.778674 0.964779 0.292 Uiso 1 1 calc R U . . .
C106 C 0.7624(3) 0.7935(4) 0.5681(3) 0.156(4) Uani 1 1 d . . . . .
H10G H 0.775969 0.809602 0.591843 0.234 Uiso 1 1 calc R U . L 2
H10H H 0.780161 0.785895 0.556002 0.234 Uiso 1 1 calc R U . L 2
H10I H 0.751968 0.769212 0.575252 0.234 Uiso 1 1 calc R U . L 2
C71 C 0.6136(5) 0.3652(3) 0.8481(4) 0.192(5) Uani 1 1 d . U . . .
H71A H 0.589575 0.377022 0.847154 0.289 Uiso 1 1 calc R U . . .
H71B H 0.622062 0.344150 0.868396 0.289 Uiso 1 1 calc R U . . .
H71C H 0.609372 0.353393 0.822383 0.289 Uiso 1 1 calc R U . . .
C130 C 0.5304(5) 0.3105(5) 0.6725(5) 0.201(5) Uani 1 1 d D U . . .
C69 C 0.3480(3) 0.8499(4) 0.4852(3) 0.176(5) Uani 1 1 d D U . . .
H69A H 0.358027 0.822386 0.487468 0.263 Uiso 1 1 calc R U . . .
H69B H 0.362963 0.867776 0.475631 0.263 Uiso 1 1 calc R U . . .
H69C H 0.321076 0.850249 0.466629 0.263 Uiso 1 1 calc R U . . .
C6 C 0.7790(3) 0.6236(4) 0.5735(3) 0.156(4) Uani 1 1 d . U . . .
H6A H 0.800245 0.624858 0.564866 0.233 Uiso 1 1 calc R U . . .
H6B H 0.757442 0.639658 0.555623 0.233 Uiso 1 1 calc R U . . .
H6C H 0.770824 0.595546 0.573177 0.233 Uiso 1 1 calc R U . . .
C10 C 0.4403(4) 0.4479(4) 0.4788(3) 0.193(6) Uani 1 1 d D U . A 1
H10J H 0.468123 0.443948 0.490002 0.289 Uiso 1 1 calc R U . A 1
H10K H 0.429935 0.442260 0.450423 0.289 Uiso 1 1 calc R U . A 1
H10L H 0.428586 0.429559 0.491686 0.289 Uiso 1 1 calc R U . A 1
C58 C 0.5968(4) 0.6349(4) 0.4565(3) 0.191(5) Uani 1 1 d . U . . .
H58A H 0.597921 0.641337 0.431077 0.287 Uiso 1 1 calc R U . S 2
H58B H 0.570238 0.628726 0.452459 0.287 Uiso 1 1 calc R U . S 2
H58C H 0.613090 0.611575 0.468222 0.287 Uiso 1 1 calc R U . S 2
C51 C 0.4653(4) 0.8928(5) 0.4450(4) 0.200(6) Uani 1 1 d . U . . .
H51A H 0.445074 0.893426 0.455162 0.300 Uiso 1 1 calc R U . O 2
H51B H 0.455788 0.905290 0.418738 0.300 Uiso 1 1 calc R U . O 2
H51C H 0.487668 0.907786 0.462854 0.300 Uiso 1 1 calc R U . O 2
C103 C 0.5339(4) 1.1582(3) 0.7065(4) 0.185(5) Uani 1 1 d . U . . .
H10M H 0.518511 1.146115 0.719606 0.277 Uiso 1 1 calc R U . N 1
H10N H 0.525815 1.147114 0.679783 0.277 Uiso 1 1 calc R U . N 1
H10O H 0.530213 1.187440 0.704976 0.277 Uiso 1 1 calc R U . N 1
C38 C 0.7760(3) 0.9398(3) 0.9052(4) 0.195(5) Uani 1 1 d . U . . .
H38A H 0.762268 0.920434 0.914835 0.292 Uiso 1 1 calc R U . . .
H38B H 0.799075 0.949081 0.927229 0.292 Uiso 1 1 calc R U . . .
H38C H 0.783408 0.926723 0.885386 0.292 Uiso 1 1 calc R U . . .
C78 C 0.3220(4) 0.8663(7) 0.5403(4) 0.113(6) Uani 0.570(15) 1 d . U P T 1
H78A H 0.296616 0.860550 0.519770 0.170 Uiso 0.570(15) 1 calc R U P T 1
H78B H 0.322151 0.893475 0.550709 0.170 Uiso 0.570(15) 1 calc R U P T 1
H78C H 0.327811 0.846624 0.561731 0.170 Uiso 0.570(15) 1 calc R U P T 1
C33 C 0.7513(4) 1.0028(4) 0.9179(4) 0.204(6) Uani 1 1 d . U . . .
H33A H 0.753927 1.030605 0.910408 0.306 Uiso 1 1 calc R U . . .
H33B H 0.773368 0.995851 0.942126 0.306 Uiso 1 1 calc R U . . .
H33C H 0.727670 1.000086 0.922311 0.306 Uiso 1 1 calc R U . . .
C48 C 0.4982(4) 0.8518(5) 0.4155(3) 0.202(6) Uani 1 1 d . U . . .
H48A H 0.522285 0.866614 0.428299 0.304 Uiso 1 1 calc R U . O 2
H48B H 0.482772 0.864546 0.390205 0.304 Uiso 1 1 calc R U . O 2
H48C H 0.503710 0.823871 0.411014 0.304 Uiso 1 1 calc R U . O 2
C61 C 0.6487(4) 0.6847(4) 0.4897(4) 0.194(5) Uani 1 1 d . U . . .
H61A H 0.667949 0.664065 0.502933 0.290 Uiso 1 1 calc R U . S 2
H61B H 0.653863 0.708799 0.506367 0.290 Uiso 1 1 calc R U . S 2
H61C H 0.649905 0.691683 0.464385 0.290 Uiso 1 1 calc R U . S 2
C49 C 0.4389(4) 0.8263(5) 0.4230(3) 0.199(6) Uani 1 1 d . U . . .
H49A H 0.446181 0.798620 0.419675 0.299 Uiso 1 1 calc R U . O 2
H49B H 0.422825 0.837511 0.397121 0.299 Uiso 1 1 calc R U . O 2
H49C H 0.424650 0.826284 0.440003 0.299 Uiso 1 1 calc R U . O 2
C4 C 0.6679(4) 0.5655(5) 0.9634(3) 0.196(5) Uani 1 1 d . U . U 1
H4A H 0.671633 0.536303 0.962765 0.293 Uiso 1 1 calc R U . U 1
H4B H 0.640705 0.571903 0.949156 0.293 Uiso 1 1 calc R U . U 1
H4C H 0.676483 0.574494 0.990808 0.293 Uiso 1 1 calc R U . U 1
C112 C 0.3845(3) 0.6676(3) 0.4598(3) 0.192(5) Uani 1 1 d D U . . .
H11C H 0.379899 0.648516 0.477674 0.289 Uiso 1 1 calc R U . . .
H11D H 0.393829 0.653034 0.442238 0.289 Uiso 1 1 calc R U . . .
H11E H 0.360578 0.681549 0.444018 0.289 Uiso 1 1 calc R U . . .
C8 C 0.4473(5) 0.5186(4) 0.4651(3) 0.197(5) Uani 1 1 d D U . A 1
H8A H 0.433270 0.544035 0.461481 0.296 Uiso 1 1 calc R U . A 1
H8B H 0.444491 0.507949 0.439328 0.296 Uiso 1 1 calc R U . A 1
H8C H 0.474554 0.523245 0.481327 0.296 Uiso 1 1 calc R U . A 1
C125 C 0.5548(5) 0.2956(5) 0.6524(5) 0.245(7) Uani 1 1 d D U . . .
H12J H 0.544367 0.304981 0.624916 0.367 Uiso 1 1 calc R U . . .
H12K H 0.555298 0.266126 0.652878 0.367 Uiso 1 1 calc R U . . .
H12L H 0.580967 0.305982 0.665993 0.367 Uiso 1 1 calc R U . . .
C131 C 0.7654(3) 0.9986(4) 0.8600(4) 0.201(5) Uani 1 1 d . U . . .
H13G H 0.768018 0.980109 0.840497 0.302 Uiso 1 1 calc R U . . .
H13H H 0.790541 1.010135 0.876107 0.302 Uiso 1 1 calc R U . . .
H13I H 0.747624 1.020347 0.846290 0.302 Uiso 1 1 calc R U . . .
C9 C 0.3901(4) 0.4940(5) 0.4704(5) 0.229(6) Uani 1 1 d D U . A 1
H9A H 0.381052 0.485530 0.490647 0.344 Uiso 1 1 d R U . A 1
H9B H 0.377852 0.477520 0.446687 0.344 Uiso 1 1 d R U . A 1
H9C H 0.383582 0.522430 0.463887 0.344 Uiso 1 1 d R U . A 1
C123 C 0.5447(5) 0.2979(5) 0.7142(5) 0.224(6) Uani 1 1 d . U . . .
H12M H 0.568555 0.282503 0.721242 0.336 Uiso 1 1 d R U . . .
H12N H 0.525285 0.280963 0.717972 0.336 Uiso 1 1 d R U . . .
H12O H 0.549535 0.321723 0.731172 0.336 Uiso 1 1 d R U . . .
C97 C 0.7995(4) 0.6851(4) 0.6143(4) 0.181(4) Uani 1 1 d . U . . .
H97A H 0.809648 0.695036 0.641526 0.272 Uiso 1 1 calc R U . . .
H97B H 0.775645 0.699262 0.598782 0.272 Uiso 1 1 calc R U . . .
H97C H 0.818366 0.689971 0.602751 0.272 Uiso 1 1 calc R U . . .
C102 C 0.7226(4) 0.7409(4) 0.9240(4) 0.194(5) Uani 1 1 d . U . V 1
H10P H 0.738750 0.726636 0.948095 0.291 Uiso 1 1 calc R U . V 1
H10Q H 0.706446 0.721525 0.904460 0.291 Uiso 1 1 calc R U . V 1
H10R H 0.706246 0.760274 0.930179 0.291 Uiso 1 1 calc R U . V 1
C113 C 0.6848(4) 0.3869(5) 0.8600(4) 0.221(6) Uani 1 1 d . U . . .
H11F H 0.683198 0.363205 0.843532 0.332 Uiso 1 1 calc R U . . .
H11G H 0.701903 0.380959 0.887399 0.332 Uiso 1 1 calc R U . . .
H11H H 0.694968 0.409746 0.850407 0.332 Uiso 1 1 calc R U . . .
C118 C 0.7859(6) 0.7510(8) 0.9009(6) 0.145(7) Uani 0.5 1 d . U P V 1
H11I H 0.794604 0.774081 0.890111 0.218 Uiso 0.5 1 calc R U P V 1
H11J H 0.780150 0.728369 0.882386 0.218 Uiso 0.5 1 calc R U P V 1
H11K H 0.806004 0.743125 0.926212 0.218 Uiso 0.5 1 calc R U P V 1
C59 C 0.5798(5) 0.7041(5) 0.4602(3) 0.211(6) Uani 1 1 d . U . . .
H59A H 0.586017 0.715053 0.438709 0.317 Uiso 1 1 calc R U . S 2
H59B H 0.581303 0.725671 0.478851 0.317 Uiso 1 1 calc R U . S 2
H59C H 0.553845 0.692910 0.449241 0.317 Uiso 1 1 calc R U . S 2
C145 C 0.3461(5) 0.9090(5) 0.5034(5) 0.131(7) Uani 0.570(15) 1 d . U P T 1
H14A H 0.369436 0.915774 0.499323 0.196 Uiso 0.570(15) 1 calc R U P T 1
H14B H 0.342166 0.928933 0.521008 0.196 Uiso 0.570(15) 1 calc R U P T 1
H14C H 0.324076 0.909180 0.477955 0.196 Uiso 0.570(15) 1 calc R U P T 1
C1 C 0.7293(4) 0.5658(5) 0.9569(4) 0.217(6) Uani 1 1 d . U . W 1
H1A H 0.745350 0.573412 0.984102 0.325 Uiso 1 1 calc R U . W 1
H1B H 0.741644 0.574405 0.939376 0.325 Uiso 1 1 calc R U . W 1
H1C H 0.725865 0.536498 0.955201 0.325 Uiso 1 1 calc R U . W 1
C2 C 0.7011(5) 0.6241(5) 0.9617(3) 0.229(6) Uani 1 1 d . U . X 1
H2A H 0.678488 0.641692 0.953229 0.344 Uiso 1 1 calc R U . X 1
H2B H 0.720373 0.635886 0.953381 0.344 Uiso 1 1 calc R U . X 1
H2C H 0.711799 0.621483 0.990467 0.344 Uiso 1 1 calc R U . X 1
C117 C 0.5810(5) 1.1646(3) 0.7687(4) 0.200(5) Uani 1 1 d . U . . .
H11L H 0.564782 1.188597 0.764315 0.300 Uiso 1 1 calc R U . N 1
H11M H 0.607795 1.172006 0.784281 0.300 Uiso 1 1 calc R U . N 1
H11N H 0.572820 1.144323 0.782984 0.300 Uiso 1 1 calc R U . N 1
C115 C 0.6006(5) 1.1668(4) 0.7093(5) 0.218(6) Uani 1 1 d . U . . .
H11O H 0.599430 1.149109 0.687548 0.327 Uiso 1 1 calc R U . N 1
H11P H 0.627423 1.170012 0.727730 0.327 Uiso 1 1 calc R U . N 1
H11Q H 0.589899 1.193202 0.698706 0.327 Uiso 1 1 calc R U . N 1
C132 C 0.3847(5) 0.7172(6) 0.5043(6) 0.130(6) Uani 0.516(12) 1 d . U P Y 1
H13J H 0.364794 0.734031 0.485145 0.195 Uiso 0.516(12) 1 calc R U P Y 1
H13K H 0.400572 0.733711 0.526896 0.195 Uiso 0.516(12) 1 calc R U P Y 1
H13L H 0.372598 0.695563 0.513406 0.195 Uiso 0.516(12) 1 calc R U P Y 1
C110 C 0.4250(6) 0.7340(6) 0.4695(6) 0.129(6) Uani 0.516(12) 1 d . U P Y 1
H11R H 0.441811 0.727462 0.455908 0.193 Uiso 0.516(12) 1 calc R U P Y 1
H11S H 0.438866 0.750962 0.492469 0.193 Uiso 0.516(12) 1 calc R U P Y 1
H11T H 0.402368 0.748484 0.451387 0.193 Uiso 0.516(12) 1 calc R U P Y 1
C128 C 0.4037(6) 0.7375(6) 0.4856(6) 0.120(5) Uani 0.484(12) 1 d . U P Y 2
H12P H 0.379392 0.744215 0.463895 0.180 Uiso 0.484(12) 1 calc R U P Y 2
H12Q H 0.424109 0.754773 0.484343 0.180 Uiso 0.484(12) 1 calc R U P Y 2
H12R H 0.401371 0.741730 0.510863 0.180 Uiso 0.484(12) 1 calc R U P Y 2
C111 C 0.4300(5) 0.6951(7) 0.4460(6) 0.143(6) Uani 0.484(12) 1 d D U P Y 2
H11U H 0.430237 0.667211 0.437520 0.214 Uiso 0.484(12) 1 calc R U P Y 2
H11V H 0.456170 0.705961 0.456169 0.214 Uiso 0.484(12) 1 calc R U P Y 2
H11W H 0.413507 0.711397 0.423554 0.214 Uiso 0.484(12) 1 calc R U P Y 2
C138 C 0.4891(5) 0.2956(4) 0.6547(5) 0.252(7) Uani 1 1 d . U . . .
H13M H 0.472105 0.316570 0.657464 0.378 Uiso 1 1 calc R U . . .
H13N H 0.486772 0.271240 0.668534 0.378 Uiso 1 1 calc R U . . .
H13O H 0.481762 0.289563 0.626660 0.378 Uiso 1 1 calc R U . . .
C70 C 0.3329(5) 0.8271(6) 0.5324(5) 0.133(7) Uani 0.430(15) 1 d D U P T 2
H70A H 0.304992 0.829558 0.519129 0.199 Uiso 0.430(15) 1 d R U P T 2
H70B H 0.340272 0.824848 0.560919 0.199 Uiso 0.430(15) 1 d R U P T 2
H70C H 0.341422 0.803038 0.522739 0.199 Uiso 0.430(15) 1 d R U P T 2
C136 C 0.7594(9) 0.7256(7) 0.9026(6) 0.154(8) Uani 0.5 1 d . U P V 2
H13P H 0.782571 0.718522 0.925604 0.230 Uiso 0.5 1 calc R U P V 2
H13Q H 0.764835 0.724896 0.878787 0.230 Uiso 0.5 1 calc R U P V 2
H13R H 0.739004 0.706198 0.899903 0.230 Uiso 0.5 1 calc R U P V 2
C137 C 0.3256(8) 0.8988(8) 0.5326(8) 0.143(10) Uani 0.430(15) 1 d . U P T 2
H13S H 0.332570 0.924992 0.525129 0.215 Uiso 0.430(15) 1 calc R U P T 2
H13T H 0.330745 0.898857 0.560784 0.215 Uiso 0.430(15) 1 calc R U P T 2
H13U H 0.298265 0.893698 0.517252 0.215 Uiso 0.430(15) 1 calc R U P T 2
C127 C 0.8061(7) 0.5592(8) 0.8797(7) 0.158(7) Uani 0.555(14) 1 d . U P Z 1
H12S H 0.790641 0.572092 0.892351 0.237 Uiso 0.555(14) 1 calc R U P Z 1
H12T H 0.830247 0.549612 0.900081 0.237 Uiso 0.555(14) 1 calc R U P Z 1
H12U H 0.791928 0.536381 0.863768 0.237 Uiso 0.555(14) 1 calc R U P Z 1
C47 C 0.8317(7) 0.6215(7) 0.8823(7) 0.184(7) Uani 0.555(14) 1 d D U P Z 1
H47A H 0.837197 0.644213 0.868334 0.276 Uiso 0.555(14) 1 calc R U P Z 1
H47B H 0.855632 0.612093 0.903100 0.276 Uiso 0.555(14) 1 calc R U P Z 1
H47C H 0.813926 0.630173 0.894020 0.276 Uiso 0.555(14) 1 calc R U P Z 1
C119 C 0.8433(6) 0.5811(8) 0.8410(5) 0.145(5) Uani 0.555(14) 1 d D U P Z 1
H11X H 0.834107 0.562032 0.818975 0.217 Uiso 0.555(14) 1 calc R U P Z 1
H11Y H 0.865660 0.569711 0.862568 0.217 Uiso 0.555(14) 1 calc R U P Z 1
H H 0.850676 0.606418 0.832168 0.217 Uiso 0.555(14) 1 calc R U P Z 1
Na2 Na 0.57237(15) 0.66092(19) 0.75375(15) 0.193(2) Uani 1 1 d . . . . .
Na1 Na 0.51743(14) 0.79122(18) 0.68609(15) 0.1832(18) Uani 1 1 d . . . . .
O1 O 0.5998(3) 0.7393(3) 0.7717(3) 0.198(3) Uani 1 1 d . . . . .
H1D H 0.621298 0.745761 0.764197 0.297 Uiso 1 1 d R U . . .
H1E H 0.611792 0.744414 0.800080 0.297 Uiso 1 1 d R U . . .
O12 O 0.5059(2) 0.7149(2) 0.6509(3) 0.199(4) Uani 1 1 d . . . . .
H12V H 0.476331 0.707548 0.630729 0.299 Uiso 1 1 d R U . . .
H12W H 0.510120 0.688182 0.670365 0.299 Uiso 1 1 d R U . . .
C104 C 0.8146(8) 0.5828(11) 0.8931(5) 0.139(6) Uani 0.445(14) 1 d D U P Z 2
H10S H 0.817700 0.608839 0.906466 0.209 Uiso 0.445(14) 1 calc R U P Z 2
H10T H 0.835849 0.564972 0.908437 0.209 Uiso 0.445(14) 1 calc R U P Z 2
H10U H 0.790271 0.570516 0.890750 0.209 Uiso 0.445(14) 1 calc R U P Z 2
C139 C 0.8463(6) 0.6166(8) 0.8641(10) 0.163(7) Uani 0.445(14) 1 d D U P Z 2
H13V H 0.855547 0.616791 0.842763 0.244 Uiso 0.445(14) 1 calc R U P Z 2
H13W H 0.867112 0.608112 0.888713 0.244 Uiso 0.445(14) 1 calc R U P Z 2
H13X H 0.837803 0.643706 0.867356 0.244 Uiso 0.445(14) 1 calc R U P Z 2
C27 C 0.8201(8) 0.5494(10) 0.8330(8) 0.162(7) Uani 0.445(14) 1 d . U P Z 2
H27A H 0.801161 0.529093 0.832341 0.243 Uiso 0.445(14) 1 calc R U P Z 2
H27B H 0.845993 0.538767 0.847434 0.243 Uiso 0.445(14) 1 calc R U P Z 2
H27C H 0.816757 0.556086 0.805933 0.243 Uiso 0.445(14) 1 calc R U P Z 2
O2 O 0.5294(2) 0.6470(2) 0.8007(3) 0.173(3) Uani 1 1 d . . . . .
H2D H 0.507462 0.633210 0.786871 0.260 Uiso 1 1 d R U . . .
H2E H 0.520617 0.670612 0.806448 0.260 Uiso 1 1 d R U . . .
O36 O 0.4544(3) 0.8152(3) 0.7107(3) 0.222(4) Uani 1 1 d . . . . .
H36A H 0.462344 0.817109 0.740040 0.333 Uiso 1 1 d R U . . .
H36B H 0.433499 0.794667 0.704124 0.333 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti2 3.2750(16) . ?
Ti1 O19 2.105(4) . ?
Ti1 O18 2.120(4) . ?
Ti1 O20 2.138(4) . ?
Ti1 O16 1.841(4) . ?
Ti1 O4 1.815(4) . ?
Ti1 O00Q 1.851(4) . ?
Ti5 Ti6 3.1578(15) . ?
Ti5 O26 2.122(5) . ?
Ti5 O30 1.879(4) . ?
Ti5 O25 2.091(4) . ?
Ti5 O00M 2.136(4) . ?
Ti5 O00N 1.796(4) . ?
Ti5 O00X 1.850(4) . ?
Ti8 Ti7 3.2956(16) . ?
Ti8 O5 2.137(4) 2_656 ?
Ti8 O6 2.148(4) . ?
Ti8 O31 1.879(4) . ?
Ti8 O7 2.107(4) . ?
Ti8 O9 1.828(4) . ?
Ti8 O8 1.804(4) . ?
Ti2 Ti3 3.1198(16) . ?
Ti2 O20 2.000(4) . ?
Ti2 O00Q 2.220(4) . ?
Ti2 O00T 1.972(4) . ?
Ti2 O24 1.873(4) . ?
Ti2 O22 2.204(5) . ?
Ti2 O23 1.754(5) . ?
Ti4 Ti3 3.1455(16) . ?
Ti4 O28 2.080(4) . ?
Ti4 O27 2.121(4) . ?
Ti4 O33 2.124(4) . ?
Ti4 O00T 1.873(4) . ?
Ti4 O00U 1.791(4) . ?
Ti4 O13 1.834(4) . ?
Ti6 Ti7 3.1227(17) . ?
Ti6 O31 1.880(4) . ?
Ti6 O30 2.034(4) . ?
Ti6 O00M 2.014(4) . ?
Ti6 O11 1.769(4) . ?
Ti6 O34 2.097(5) . ?
Ti6 O10 1.989(5) . ?
Ti3 O33 2.010(4) . ?
Ti3 O00Q 1.886(4) . ?
Ti3 O00T 2.021(4) . ?
Ti3 O15 1.761(4) . ?
Ti3 O29 2.106(5) . ?
Ti3 O21 1.964(6) . ?
Ti7 O6 1.986(4) . ?
Ti7 O31 2.224(4) . ?
Ti7 O30 1.973(4) . ?
Ti7 O32 2.201(5) . ?
Ti7 O3 1.867(4) . ?
Ti7 O17 1.745(5) . ?
O19 C014 1.275(5) . ?
O18 C018 1.254(5) . ?
O5 C019 1.261(5) . ?
O6 C74 1.380(8) . ?
O20 C26 1.407(7) . ?
O28 C01E 1.253(7) . ?
O16 C01G 1.364(6) . ?
O4 C141 1.372(7) . ?
O26 C01C 1.223(8) . ?
O25 C01E 1.251(8) . ?
O27 C01C 1.275(8) . ?
O00M C01P 1.411(7) . ?
O00N C93 1.351(7) . ?
O33 C02E 1.394(7) . ?
O7 C01D 1.262(5) . ?
O9 C143 1.413(7) . ?
O8 C031 1.319(8) . ?
O00U C037 1.364(8) . ?
O24 C22 1.384(7) . ?
O24 Na1 2.767(7) . ?
O13 C56 1.368(7) . ?
O00X C87 1.358(8) . ?
O32 C03E 1.247(7) . ?
O3 C023 1.388(7) . ?
O3 Na2 2.748(8) . ?
O15 C01H 1.374(7) . ?
O29 Na1 2.637(7) . ?
O21 C03W 1.254(9) . ?
O22 C03W 1.277(8) . ?
C014 C018 1.485(12) . ?
O11 C17 1.350(7) . ?
O34 Na2 2.669(7) . ?
C019 C01D 1.528(13) . ?
O10 C03E 1.247(8) . ?
C01C C01E 1.564(9) . ?
C01G C01J 1.398(8) . ?
C01G C135 1.407(9) . ?
C01H C01N 1.357(8) . ?
C01H C01Z 1.390(9) . ?
C25 C26 1.390(8) . ?
C25 C24 1.520(9) . ?
C25 C28 1.426(9) . ?
C01J C02C 1.494(9) . ?
C01J C03J 1.411(9) . ?
C21 C20 1.392(8) . ?
C21 C22 1.396(8) . ?
C21 C24 1.508(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.414(9) . ?
C74 C75 1.401(9) . ?
C74 C73 1.393(10) . ?
C01N C01U 1.515(8) . ?
C01N C02N 1.416(9) . ?
C01P C02X 1.392(9) . ?
C01P C03B 1.406(9) . ?
C23 C01W 1.505(9) . ?
C23 C22 1.394(8) . ?
C23 C18 1.386(8) . ?
C140 C141 1.395(9) . ?
C140 C34 1.345(9) . ?
C140 C32 1.557(9) . ?
C01S C01U 1.507(9) . ?
C01S C02E 1.383(9) . ?
C01S C033 1.408(9) . ?
C26 C31 1.390(9) . ?
C01U H01A 0.9900 . ?
C01U H01B 0.9900 . ?
C56 C55 1.384(9) . ?
C56 C57 1.393(9) . ?
C01W H01C 0.9900 . ?
C01W H01D 0.9900 . ?
C01W C55 1.525(9) . ?
C141 C142 1.378(9) . ?
C01Z C02C 1.487(9) . ?
C01Z C03C 1.417(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(10) . ?
C31 C32 1.515(9) . ?
C31 C30 1.423(9) . ?
C41 C143 1.378(9) . ?
C41 C11 1.512(10) . ?
C41 C42 1.388(10) . ?
C023 C81 1.396(10) . ?
C023 C83 1.432(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C143 C124 1.407(10) . ?
C135 C02L 1.490(9) . ?
C135 C109 1.437(9) . ?
C142 C02L 1.528(9) . ?
C142 C36 1.390(9) . ?
C12 C13 1.383(9) . ?
C12 C17 1.428(9) . ?
C12 C11 1.505(10) . ?
C93 C94 1.377(9) . ?
C93 C92 1.414(9) . ?
C02C H02A 0.9900 . ?
C02C H02B 0.9900 . ?
C02D C033 1.356(10) . ?
C02D C038 1.386(11) . ?
C02D C04D 1.571(10) . ?
C02E C02U 1.419(9) . ?
C75 C02Q 1.523(10) . ?
C75 C76 1.420(10) . ?
C55 C54 1.374(9) . ?
C16 C17 1.379(9) . ?
C16 C02W 1.505(9) . ?
C16 C15 1.406(8) . ?
C94 C03N 1.507(9) . ?
C94 C95 1.396(10) . ?
C73 C02Y 1.559(10) . ?
C73 C72 1.378(10) . ?
C86 C87 1.425(10) . ?
C86 C03I 1.554(9) . ?
C86 C85 1.377(10) . ?
C02L H02C 0.9900 . ?
C02L H02D 0.9900 . ?
C87 C88 1.385(9) . ?
C02N H02N 0.9500 . ?
C02N C03Y 1.388(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(10) . ?
C02Q H02E 0.9900 . ?
C02Q H02F 0.9900 . ?
C02Q C81 1.481(9) . ?
C81 C80 1.418(9) . ?
C92 C91 1.413(9) . ?
C92 C90 1.500(9) . ?
C83 C03I 1.472(10) . ?
C83 C82 1.399(9) . ?
C02U C038 1.425(10) . ?
C02U C04L 1.524(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(10) . ?
C02W H02G 0.9900 . ?
C02W H02H 0.9900 . ?
C02W C02X 1.498(9) . ?
C02X C03P 1.415(10) . ?
C02Y H02I 0.9900 . ?
C02Y H02J 0.9900 . ?
C02Y C66 1.496(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(10) . ?
C91 H91 0.9500 . ?
C91 C96 1.412(10) . ?
C031 C62 1.426(10) . ?
C031 C66 1.420(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C88 1.507(10) . ?
C033 H033 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.393(10) . ?
C96 C95 1.394(10) . ?
C96 C79 1.497(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(9) . ?
C037 C03X 1.405(10) . ?
C037 C040 1.381(10) . ?
C038 H038 0.9500 . ?
C35 C114 1.571(12) . ?
C19 C144 1.546(9) . ?
C03B C03N 1.523(10) . ?
C03B C041 1.393(10) . ?
C03C H03C 0.9500 . ?
C03C C03Y 1.408(10) . ?
C88 C89 1.423(10) . ?
C03E H03E 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C29 C45 1.546(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(10) . ?
C03I H03A 0.9900 . ?
C03I H03B 0.9900 . ?
C03J H03J 0.9500 . ?
C03J C108 1.383(10) . ?
C14 C101 1.564(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.367(10) . ?
C03N H03D 0.9900 . ?
C03N H03F 0.9900 . ?
C95 H95 0.9500 . ?
C03P H03P 0.9500 . ?
C03P C03Z 1.373(11) . ?
C124 C67 1.496(10) . ?
C124 C39 1.454(11) . ?
C62 C67 1.490(11) . ?
C62 C63 1.350(11) . ?
C82 H82 0.9500 . ?
C82 C5 1.393(11) . ?
C57 C044 1.529(10) . ?
C57 C52 1.414(10) . ?
C5 C3 1.511(11) . ?
C5 C80 1.410(11) . ?
C85 H85 0.9500 . ?
C85 C84 1.407(10) . ?
C03W H03W 0.9500 . ?
C03X C044 1.449(11) . ?
C03X C04N 1.382(10) . ?
C03Y C116 1.542(10) . ?
C03Z C041 1.400(12) . ?
C03Z C60 1.555(11) . ?
C040 C04L 1.543(10) . ?
C040 C04T 1.389(10) . ?
C041 H041 0.9500 . ?
C66 C65 1.350(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C044 H04A 0.9900 . ?
C044 H04B 0.9900 . ?
C77 C72 1.402(11) . ?
C77 C76 1.367(11) . ?
C77 C121 1.520(12) . ?
C53 C52 1.374(11) . ?
C53 C50 1.552(12) . ?
C144 C69 1.448(12) . ?
C144 C78 1.460(17) . ?
C144 C145 1.660(17) . ?
C144 C70 1.486(9) . ?
C144 C137 1.63(3) . ?
C116 C105 1.460(13) . ?
C116 C102 1.517(16) . ?
C116 C118 1.61(2) . ?
C116 C136 1.36(2) . ?
C79 C68 1.504(12) . ?
C79 C6 1.478(13) . ?
C79 C97 1.532(14) . ?
C04C C04N 1.390(11) . ?
C04C C04T 1.423(11) . ?
C04C C04W 1.579(12) . ?
C04D C129 1.528(12) . ?
C04D C126 1.519(13) . ?
C04D C120 1.479(13) . ?
C89 H89 0.9500 . ?
C89 C84 1.385(11) . ?
C109 H109 0.9500 . ?
C109 C108 1.373(10) . ?
C84 C122 1.536(12) . ?
C72 H72 0.9500 . ?
C3 C4 1.470(14) . ?
C3 C1 1.517(16) . ?
C3 C2 1.401(16) . ?
C80 H80 0.9500 . ?
C45 C46 1.531(12) . ?
C45 C44 1.509(12) . ?
C45 C43 1.549(12) . ?
C04L H04C 0.9900 . ?
C04L H04D 0.9900 . ?
C76 H76 0.9500 . ?
C04N H04N 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C108 C37 1.541(12) . ?
C42 H42 0.9500 . ?
C42 C40 1.445(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C04T H04T 0.9500 . ?
C52 H52 0.9500 . ?
C40 C39 1.372(11) . ?
C40 C7 1.594(13) . ?
C04W C133 1.455(14) . ?
C04W C107 1.557(12) . ?
C04W C106 1.488(13) . ?
C101 C112 1.440(13) . ?
C101 C132 1.71(2) . ?
C101 C110 1.47(2) . ?
C101 C128 1.42(2) . ?
C101 C111 1.71(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.359(12) . ?
C39 H39 0.9500 . ?
C114 C103 1.578(16) . ?
C114 C117 1.458(15) . ?
C114 C115 1.525(18) . ?
C50 C51 1.413(17) . ?
C50 C48 1.535(15) . ?
C50 C49 1.560(16) . ?
C65 H65 0.9500 . ?
C65 C64 1.404(12) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C134 C121 1.532(14) . ?
C60 C58 1.444(14) . ?
C60 C61 1.479(15) . ?
C60 C59 1.614(17) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C7 C10 1.444(9) . ?
C7 C8 1.488(9) . ?
C7 C9 1.461(9) . ?
C37 C38 1.532(14) . ?
C37 C33 1.450(17) . ?
C37 C131 1.525(17) . ?
C121 C71 1.508(16) . ?
C121 C113 1.568(16) . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C120 H12G 0.9800 . ?
C120 H12H 0.9800 . ?
C120 H12I 0.9800 . ?
C64 C130 1.625(17) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C122 C127 1.47(2) . ?
C122 C47 1.468(10) . ?
C122 C119 1.394(19) . ?
C122 C104 1.442(10) . ?
C122 C139 1.457(10) . ?
C122 C27 1.58(3) . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C130 C125 1.483(9) . ?
C130 C123 1.478(19) . ?
C130 C138 1.52(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10J 0.9800 . ?
C10 H10K 0.9800 . ?
C10 H10L 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C131 H13I 0.9800 . ?
C9 H9A 0.9796 . ?
C9 H9B 0.9805 . ?
C9 H9C 0.9800 . ?
C123 H12M 0.9803 . ?
C123 H12N 0.9797 . ?
C123 H12O 0.9798 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C102 H10P 0.9800 . ?
C102 H10Q 0.9800 . ?
C102 H10R 0.9800 . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C117 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C132 H13J 0.9800 . ?
C132 H13K 0.9800 . ?
C132 H13L 0.9800 . ?
C110 H11R 0.9800 . ?
C110 H11S 0.9800 . ?
C110 H11T 0.9800 . ?
C128 H12P 0.9800 . ?
C128 H12Q 0.9800 . ?
C128 H12R 0.9800 . ?
C111 H11U 0.9800 . ?
C111 H11V 0.9800 . ?
C111 H11W 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?
C70 H70A 0.9801 . ?
C70 H70B 0.9798 . ?
C70 H70C 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C137 H13S 0.9800 . ?
C137 H13T 0.9800 . ?
C137 H13U 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C119 H11X 0.9800 . ?
C119 H11Y 0.9800 . ?
C119 H 0.9800 . ?
Na2 O1 2.784(11) . ?
Na2 O2 2.848(10) . ?
Na1 O12 2.799(9) . ?
Na1 O36 2.986(12) . ?
O1 H1D 0.9832 . ?
O1 H1E 0.9784 . ?
O12 H12V 1.1032 . ?
O12 H12W 1.1125 . ?
C104 H10S 0.9800 . ?
C104 H10T 0.9800 . ?
C104 H10U 0.9800 . ?
C139 H13V 0.9800 . ?
C139 H13W 0.9800 . ?
C139 H13X 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O2 H2D 0.9102 . ?
O2 H2E 0.9102 . ?
O36 H36A 1.0057 . ?
O36 H36B 1.0008 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 Ti1 Ti2 88.17(10) . . ?
O19 Ti1 O18 77.00(15) . . ?
O19 Ti1 O20 89.59(14) . . ?
O18 Ti1 Ti2 119.81(10) . . ?
O18 Ti1 O20 85.02(14) . . ?
O20 Ti1 Ti2 36.22(11) . . ?
O16 Ti1 Ti2 142.86(13) . . ?
O16 Ti1 O19 88.39(15) . . ?
O16 Ti1 O18 95.29(16) . . ?
O16 Ti1 O20 177.84(17) . . ?
O16 Ti1 O00Q 102.41(17) . . ?
O4 Ti1 Ti2 97.99(13) . . ?
O4 Ti1 O19 165.90(18) . . ?
O4 Ti1 O18 88.95(17) . . ?
O4 Ti1 O20 88.01(16) . . ?
O4 Ti1 O16 94.14(17) . . ?
O4 Ti1 O00Q 106.14(18) . . ?
O00Q Ti1 Ti2 40.47(11) . . ?
O00Q Ti1 O19 86.78(16) . . ?
O00Q Ti1 O18 155.62(16) . . ?
O00Q Ti1 O20 76.68(16) . . ?
O26 Ti5 Ti6 117.90(11) . . ?
O26 Ti5 O00M 81.98(15) . . ?
O30 Ti5 Ti6 37.90(11) . . ?
O30 Ti5 O26 155.39(16) . . ?
O30 Ti5 O25 91.28(17) . . ?
O30 Ti5 O00M 75.64(16) . . ?
O25 Ti5 Ti6 81.69(12) . . ?
O25 Ti5 O26 77.54(18) . . ?
O25 Ti5 O00M 87.63(15) . . ?
O00M Ti5 Ti6 39.05(11) . . ?
O00N Ti5 Ti6 107.68(13) . . ?
O00N Ti5 O26 87.52(19) . . ?
O00N Ti5 O30 103.39(19) . . ?
O00N Ti5 O25 164.9(2) . . ?
O00N Ti5 O00M 92.49(16) . . ?
O00N Ti5 O00X 92.81(18) . . ?
O00X Ti5 Ti6 139.97(15) . . ?
O00X Ti5 O26 96.46(18) . . ?
O00X Ti5 O30 104.83(19) . . ?
O00X Ti5 O25 86.79(17) . . ?
O00X Ti5 O00M 174.40(18) . . ?
O5 Ti8 Ti7 89.30(11) 2_656 . ?
O5 Ti8 O6 91.05(15) 2_656 . ?
O6 Ti8 Ti7 35.46(11) . . ?
O31 Ti8 Ti7 40.31(11) . . ?
O31 Ti8 O5 88.05(17) . 2_656 ?
O31 Ti8 O6 75.76(16) . . ?
O31 Ti8 O7 154.09(17) . . ?
O7 Ti8 Ti7 117.91(11) . . ?
O7 Ti8 O5 76.09(17) . 2_656 ?
O7 Ti8 O6 84.06(15) . . ?
O9 Ti8 Ti7 143.06(15) . . ?
O9 Ti8 O5 88.38(18) . 2_656 ?
O9 Ti8 O6 178.43(19) . . ?
O9 Ti8 O31 102.76(18) . . ?
O9 Ti8 O7 97.21(17) . . ?
O8 Ti8 Ti7 98.34(14) . . ?
O8 Ti8 O5 164.60(19) . 2_656 ?
O8 Ti8 O6 87.60(16) . . ?
O8 Ti8 O31 106.4(2) . . ?
O8 Ti8 O7 88.51(19) . . ?
O8 Ti8 O9 93.34(19) . . ?
Ti3 Ti2 Ti1 69.01(4) . . ?
O20 Ti2 Ti1 39.17(10) . . ?
O20 Ti2 Ti3 107.93(11) . . ?
O20 Ti2 O00Q 71.92(14) . . ?
O20 Ti2 O22 89.23(17) . . ?
O00Q Ti2 Ti1 32.76(10) . . ?
O00Q Ti2 Ti3 36.70(10) . . ?
O00T Ti2 Ti1 107.22(12) . . ?
O00T Ti2 Ti3 39.19(11) . . ?
O00T Ti2 O20 146.34(16) . . ?
O00T Ti2 O00Q 74.46(15) . . ?
O00T Ti2 O22 85.47(17) . . ?
O24 Ti2 Ti1 104.02(13) . . ?
O24 Ti2 Ti3 111.51(14) . . ?
O24 Ti2 O20 93.94(17) . . ?
O24 Ti2 O00Q 107.26(17) . . ?
O24 Ti2 O00T 94.31(18) . . ?
O24 Ti2 O22 174.51(19) . . ?
O22 Ti2 Ti1 81.25(13) . . ?
O22 Ti2 Ti3 71.61(13) . . ?
O22 Ti2 O00Q 77.98(16) . . ?
O23 Ti2 Ti1 138.15(19) . . ?
O23 Ti2 Ti3 138.29(18) . . ?
O23 Ti2 O20 102.9(2) . . ?
O23 Ti2 O00Q 158.9(2) . . ?
O23 Ti2 O00T 109.1(2) . . ?
O23 Ti2 O24 93.3(2) . . ?
O23 Ti2 O22 81.6(2) . . ?
O28 Ti4 Ti3 82.03(11) . . ?
O28 Ti4 O27 77.23(18) . . ?
O28 Ti4 O33 87.04(15) . . ?
O27 Ti4 Ti3 119.29(12) . . ?
O27 Ti4 O33 83.08(16) . . ?
O33 Ti4 Ti3 39.13(11) . . ?
O00T Ti4 Ti3 37.74(12) . . ?
O00T Ti4 O28 91.74(17) . . ?
O00T Ti4 O27 156.59(17) . . ?
O00T Ti4 O33 75.69(16) . . ?
O00U Ti4 Ti3 107.15(15) . . ?
O00U Ti4 O28 164.7(2) . . ?
O00U Ti4 O27 87.6(2) . . ?
O00U Ti4 O33 92.60(18) . . ?
O00U Ti4 O00T 103.0(2) . . ?
O00U Ti4 O13 93.2(2) . . ?
O13 Ti4 Ti3 138.26(14) . . ?
O13 Ti4 O28 87.29(18) . . ?
O13 Ti4 O27 97.07(18) . . ?
O13 Ti4 O33 174.15(19) . . ?
O13 Ti4 O00T 103.04(18) . . ?
Ti7 Ti6 Ti5 71.74(4) . . ?
O31 Ti6 Ti5 115.15(12) . . ?
O31 Ti6 Ti7 44.74(12) . . ?
O31 Ti6 O30 80.58(16) . . ?
O31 Ti6 O00M 152.45(16) . . ?
O31 Ti6 O34 87.83(18) . . ?
O31 Ti6 O10 87.1(2) . . ?
O30 Ti6 Ti5 34.57(12) . . ?
O30 Ti6 Ti7 38.12(12) . . ?
O30 Ti6 O34 84.15(16) . . ?
O00M Ti6 Ti5 41.92(10) . . ?
O00M Ti6 Ti7 108.26(11) . . ?
O00M Ti6 O30 75.21(16) . . ?
O00M Ti6 O34 102.38(18) . . ?
O11 Ti6 Ti5 130.33(16) . . ?
O11 Ti6 Ti7 157.05(16) . . ?
O11 Ti6 O31 112.31(19) . . ?
O11 Ti6 O30 160.6(2) . . ?
O11 Ti6 O00M 94.55(19) . . ?
O11 Ti6 O34 82.1(2) . . ?
O11 Ti6 O10 94.9(2) . . ?
O34 Ti6 Ti5 85.83(12) . . ?
O34 Ti6 Ti7 95.12(13) . . ?
O10 Ti6 Ti5 101.21(14) . . ?
O10 Ti6 Ti7 85.02(15) . . ?
O10 Ti6 O30 100.31(18) . . ?
O10 Ti6 O00M 84.56(19) . . ?
O10 Ti6 O34 172.59(19) . . ?
Ti2 Ti3 Ti4 71.69(4) . . ?
O33 Ti3 Ti2 108.44(11) . . ?
O33 Ti3 Ti4 41.82(11) . . ?
O33 Ti3 O00T 75.23(15) . . ?
O33 Ti3 O29 101.99(18) . . ?
O00Q Ti3 Ti2 44.71(11) . . ?
O00Q Ti3 Ti4 115.71(12) . . ?
O00Q Ti3 O33 151.90(17) . . ?
O00Q Ti3 O00T 81.19(16) . . ?
O00Q Ti3 O29 90.40(18) . . ?
O00Q Ti3 O21 84.90(19) . . ?
O00T Ti3 Ti2 38.07(11) . . ?
O00T Ti3 Ti4 34.56(11) . . ?
O00T Ti3 O29 84.08(17) . . ?
O15 Ti3 Ti2 155.68(15) . . ?
O15 Ti3 Ti4 131.18(15) . . ?
O15 Ti3 O33 95.86(18) . . ?
O15 Ti3 O00Q 111.11(19) . . ?
O15 Ti3 O00T 160.3(2) . . ?
O15 Ti3 O29 80.6(2) . . ?
O15 Ti3 O21 96.1(2) . . ?
O29 Ti3 Ti2 94.93(13) . . ?
O29 Ti3 Ti4 85.94(13) . . ?
O21 Ti3 Ti2 85.48(15) . . ?
O21 Ti3 Ti4 100.89(15) . . ?
O21 Ti3 O33 84.56(19) . . ?
O21 Ti3 O00T 100.41(18) . . ?
O21 Ti3 O29 172.90(19) . . ?
Ti6 Ti7 Ti8 69.12(4) . . ?
O6 Ti7 Ti8 38.86(10) . . ?
O6 Ti7 Ti6 107.56(11) . . ?
O6 Ti7 O31 71.99(15) . . ?
O6 Ti7 O32 89.55(17) . . ?
O31 Ti7 Ti8 33.13(11) . . ?
O31 Ti7 Ti6 36.51(11) . . ?
O30 Ti7 Ti8 107.08(11) . . ?
O30 Ti7 Ti6 39.52(10) . . ?
O30 Ti7 O6 145.89(16) . . ?
O30 Ti7 O31 73.99(15) . . ?
O30 Ti7 O32 86.39(17) . . ?
O32 Ti7 Ti8 82.74(12) . . ?
O32 Ti7 Ti6 71.34(12) . . ?
O32 Ti7 O31 79.03(16) . . ?
O3 Ti7 Ti8 103.17(14) . . ?
O3 Ti7 Ti6 112.67(15) . . ?
O3 Ti7 O6 93.70(18) . . ?
O3 Ti7 O31 107.13(17) . . ?
O3 Ti7 O30 93.90(18) . . ?
O3 Ti7 O32 173.68(18) . . ?
O17 Ti7 Ti8 138.62(18) . . ?
O17 Ti7 Ti6 138.00(17) . . ?
O17 Ti7 O6 103.2(2) . . ?
O17 Ti7 O31 159.5(2) . . ?
O17 Ti7 O30 109.6(2) . . ?
O17 Ti7 O32 81.10(19) . . ?
O17 Ti7 O3 92.9(2) . . ?
C014 O19 Ti1 114.3(4) . . ?
C018 O18 Ti1 114.8(4) . . ?
C019 O5 Ti8 115.8(4) . 2_656 ?
Ti7 O6 Ti8 105.68(18) . . ?
C74 O6 Ti8 128.8(3) . . ?
C74 O6 Ti7 125.4(3) . . ?
Ti2 O20 Ti1 104.61(16) . . ?
C26 O20 Ti1 128.6(3) . . ?
C26 O20 Ti2 126.7(3) . . ?
C01E O28 Ti4 116.6(4) . . ?
C01G O16 Ti1 134.6(4) . . ?
Ti8 O31 Ti6 151.6(2) . . ?
Ti8 O31 Ti7 106.56(18) . . ?
Ti6 O31 Ti7 98.75(17) . . ?
C141 O4 Ti1 139.3(4) . . ?
C01C O26 Ti5 114.7(4) . . ?
Ti5 O30 Ti6 107.53(19) . . ?
Ti5 O30 Ti7 145.6(2) . . ?
Ti7 O30 Ti6 102.37(17) . . ?
C01E O25 Ti5 116.1(4) . . ?
C01C O27 Ti4 116.5(4) . . ?
Ti6 O00M Ti5 99.03(17) . . ?
C01P O00M Ti5 130.6(3) . . ?
C01P O00M Ti6 130.1(3) . . ?
C93 O00N Ti5 138.4(4) . . ?
Ti3 O33 Ti4 99.05(16) . . ?
C02E O33 Ti4 131.7(3) . . ?
C02E O33 Ti3 129.2(4) . . ?
C01D O7 Ti8 117.1(5) . . ?
Ti1 O00Q Ti2 106.78(17) . . ?
Ti1 O00Q Ti3 151.9(2) . . ?
Ti3 O00Q Ti2 98.58(16) . . ?
C143 O9 Ti8 134.3(4) . . ?
C031 O8 Ti8 141.7(5) . . ?
Ti2 O00T Ti3 102.74(18) . . ?
Ti4 O00T Ti2 145.1(2) . . ?
Ti4 O00T Ti3 107.69(18) . . ?
C037 O00U Ti4 138.1(5) . . ?
Ti2 O24 Na1 114.1(2) . . ?
C22 O24 Ti2 132.9(4) . . ?
C22 O24 Na1 111.7(4) . . ?
C56 O13 Ti4 133.4(4) . . ?
C87 O00X Ti5 130.6(4) . . ?
C03E O32 Ti7 130.2(5) . . ?
Ti7 O3 Na2 113.1(2) . . ?
C023 O3 Ti7 135.4(4) . . ?
C023 O3 Na2 111.1(4) . . ?
C01H O15 Ti3 159.9(4) . . ?
Ti3 O29 Na1 122.4(2) . . ?
C03W O21 Ti3 122.9(5) . . ?
C03W O22 Ti2 128.9(5) . . ?
O19 C014 O19 125.8(8) 2_656 . ?
O19 C014 C018 117.1(4) . . ?
O19 C014 C018 117.1(4) 2_656 . ?
C17 O11 Ti6 159.3(5) . . ?
Ti6 O34 Na2 121.4(2) . . ?
O18 C018 O18 126.6(8) 2_656 . ?
O18 C018 C014 116.7(4) . . ?
O18 C018 C014 116.7(4) 2_656 . ?
O5 C019 O5 128.2(8) 2_656 . ?
O5 C019 C01D 115.9(4) 2_656 . ?
O5 C019 C01D 115.9(4) . . ?
C03E O10 Ti6 122.4(4) . . ?
O26 C01C O27 130.0(6) . . ?
O26 C01C C01E 117.0(7) . . ?
O27 C01C C01E 112.9(6) . . ?
O7 C01D O7 129.6(9) . 2_656 ?
O7 C01D C019 115.2(4) 2_656 . ?
O7 C01D C019 115.2(4) . . ?
O28 C01E C01C 116.6(7) . . ?
O25 C01E O28 128.9(6) . . ?
O25 C01E C01C 114.5(6) . . ?
O16 C01G C01J 117.8(6) . . ?
O16 C01G C135 119.6(5) . . ?
C01J C01G C135 122.6(5) . . ?
O15 C01H C01Z 116.5(6) . . ?
C01N C01H O15 119.2(5) . . ?
C01N C01H C01Z 124.3(5) . . ?
C26 C25 C24 123.4(5) . . ?
C26 C25 C28 117.5(6) . . ?
C28 C25 C24 119.1(6) . . ?
C01G C01J C02C 121.9(6) . . ?
C01G C01J C03J 117.6(6) . . ?
C03J C01J C02C 120.3(6) . . ?
C20 C21 C22 119.4(6) . . ?
C20 C21 C24 120.8(6) . . ?
C22 C21 C24 119.9(5) . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.5(6) . . ?
C19 C20 H20 119.3 . . ?
O6 C74 C75 118.2(7) . . ?
O6 C74 C73 121.2(6) . . ?
C73 C74 C75 120.7(7) . . ?
C01H C01N C01U 122.3(5) . . ?
C01H C01N C02N 117.7(6) . . ?
C02N C01N C01U 119.8(6) . . ?
C02X C01P O00M 119.2(6) . . ?
C02X C01P C03B 120.6(6) . . ?
C03B C01P O00M 120.3(6) . . ?
C22 C23 C01W 120.1(5) . . ?
C18 C23 C01W 121.0(6) . . ?
C18 C23 C22 118.8(6) . . ?
C141 C140 C32 120.5(6) . . ?
C34 C140 C141 118.3(6) . . ?
C34 C140 C32 120.9(6) . . ?
C02E C01S C01U 123.3(5) . . ?
C02E C01S C033 118.1(6) . . ?
C033 C01S C01U 118.6(6) . . ?
C25 C26 O20 117.3(6) . . ?
C25 C26 C31 122.9(6) . . ?
C31 C26 O20 119.8(5) . . ?
C01N C01U H01A 109.0 . . ?
C01N C01U H01B 109.0 . . ?
C01S C01U C01N 113.1(5) . . ?
C01S C01U H01A 109.0 . . ?
C01S C01U H01B 109.0 . . ?
H01A C01U H01B 107.8 . . ?
O13 C56 C55 117.7(6) . . ?
O13 C56 C57 120.3(6) . . ?
C55 C56 C57 121.8(6) . . ?
C23 C01W H01C 107.7 . . ?
C23 C01W H01D 107.7 . . ?
C23 C01W C55 118.4(6) . . ?
H01C C01W H01D 107.1 . . ?
C55 C01W H01C 107.7 . . ?
C55 C01W H01D 107.7 . . ?
O24 C22 C21 118.4(5) . . ?
O24 C22 C23 121.3(6) . . ?
C23 C22 C21 120.2(5) . . ?
O4 C141 C140 118.4(6) . . ?
O4 C141 C142 118.3(6) . . ?
C142 C141 C140 122.9(7) . . ?
C01H C01Z C02C 121.5(5) . . ?
C01H C01Z C03C 116.4(6) . . ?
C03C C01Z C02C 121.9(6) . . ?
C140 C34 H34 119.1 . . ?
C140 C34 C35 121.8(7) . . ?
C35 C34 H34 119.1 . . ?
C26 C31 C32 124.1(5) . . ?
C26 C31 C30 117.4(6) . . ?
C30 C31 C32 118.6(6) . . ?
C143 C41 C11 120.2(6) . . ?
C143 C41 C42 119.2(7) . . ?
C42 C41 C11 120.3(7) . . ?
O3 C023 C81 119.1(6) . . ?
O3 C023 C83 118.6(7) . . ?
C81 C023 C83 122.1(6) . . ?
C140 C32 H32A 108.9 . . ?
C140 C32 H32B 108.9 . . ?
C31 C32 C140 113.2(5) . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C21 C24 C25 111.6(5) . . ?
C21 C24 H24A 109.3 . . ?
C21 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C41 C143 O9 118.9(6) . . ?
C41 C143 C124 122.2(6) . . ?
C124 C143 O9 118.9(6) . . ?
C01G C135 C02L 123.1(6) . . ?
C01G C135 C109 115.8(6) . . ?
C109 C135 C02L 120.4(6) . . ?
C141 C142 C02L 122.6(6) . . ?
C141 C142 C36 117.0(6) . . ?
C36 C142 C02L 120.1(6) . . ?
C13 C12 C17 117.4(7) . . ?
C13 C12 C11 122.8(6) . . ?
C17 C12 C11 119.8(6) . . ?
O00N C93 C94 118.4(6) . . ?
O00N C93 C92 118.0(6) . . ?
C94 C93 C92 123.6(7) . . ?
C01J C02C H02A 107.7 . . ?
C01J C02C H02B 107.7 . . ?
C01Z C02C C01J 118.6(5) . . ?
C01Z C02C H02A 107.7 . . ?
C01Z C02C H02B 107.7 . . ?
H02A C02C H02B 107.1 . . ?
C033 C02D C038 118.1(7) . . ?
C033 C02D C04D 124.3(8) . . ?
C038 C02D C04D 117.7(8) . . ?
O33 C02E C02U 118.4(6) . . ?
C01S C02E O33 119.0(6) . . ?
C01S C02E C02U 122.6(6) . . ?
C74 C75 C02Q 122.5(6) . . ?
C74 C75 C76 118.6(8) . . ?
C76 C75 C02Q 118.8(7) . . ?
C56 C55 C01W 119.4(5) . . ?
C54 C55 C56 117.5(7) . . ?
C54 C55 C01W 122.9(7) . . ?
C17 C16 C02W 120.9(6) . . ?
C17 C16 C15 117.5(6) . . ?
C15 C16 C02W 121.6(6) . . ?
C93 C94 C03N 118.9(6) . . ?
C93 C94 C95 117.4(7) . . ?
C95 C94 C03N 123.5(6) . . ?
C74 C73 C02Y 123.1(6) . . ?
C72 C73 C74 118.2(7) . . ?
C72 C73 C02Y 118.7(7) . . ?
C87 C86 C03I 117.5(6) . . ?
C85 C86 C87 118.6(6) . . ?
C85 C86 C03I 123.6(7) . . ?
C135 C02L C142 123.5(6) . . ?
C135 C02L H02C 106.5 . . ?
C135 C02L H02D 106.5 . . ?
C142 C02L H02C 106.5 . . ?
C142 C02L H02D 106.5 . . ?
H02C C02L H02D 106.5 . . ?
O00X C87 C86 118.3(6) . . ?
O00X C87 C88 121.2(7) . . ?
C88 C87 C86 120.5(6) . . ?
C01N C02N H02N 119.2 . . ?
C03Y C02N C01N 121.6(7) . . ?
C03Y C02N H02N 119.2 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(7) . . ?
C14 C13 H13 118.9 . . ?
O11 C17 C12 117.8(7) . . ?
O11 C17 C16 120.7(6) . . ?
C16 C17 C12 121.5(6) . . ?
C75 C02Q H02E 108.6 . . ?
C75 C02Q H02F 108.6 . . ?
H02E C02Q H02F 107.6 . . ?
C81 C02Q C75 114.6(5) . . ?
C81 C02Q H02E 108.6 . . ?
C81 C02Q H02F 108.6 . . ?
C023 C81 C02Q 121.2(5) . . ?
C023 C81 C80 117.8(7) . . ?
C80 C81 C02Q 121.0(7) . . ?
C93 C92 C90 121.7(6) . . ?
C91 C92 C93 115.7(7) . . ?
C91 C92 C90 122.1(6) . . ?
C023 C83 C03I 121.7(6) . . ?
C82 C83 C023 116.3(7) . . ?
C82 C83 C03I 121.9(7) . . ?
C02E C02U C038 115.0(7) . . ?
C02E C02U C04L 126.6(6) . . ?
C038 C02U C04L 118.3(7) . . ?
C25 C28 H28 119.0 . . ?
C29 C28 C25 122.1(6) . . ?
C29 C28 H28 119.0 . . ?
C16 C02W H02G 108.3 . . ?
C16 C02W H02H 108.3 . . ?
H02G C02W H02H 107.4 . . ?
C02X C02W C16 115.7(6) . . ?
C02X C02W H02G 108.3 . . ?
C02X C02W H02H 108.3 . . ?
C01P C02X C02W 122.3(6) . . ?
C01P C02X C03P 118.7(7) . . ?
C03P C02X C02W 119.0(7) . . ?
C73 C02Y H02I 108.6 . . ?
C73 C02Y H02J 108.6 . . ?
H02I C02Y H02J 107.6 . . ?
C66 C02Y C73 114.5(6) . . ?
C66 C02Y H02I 108.6 . . ?
C66 C02Y H02J 108.6 . . ?
C31 C30 H30 118.7 . . ?
C29 C30 C31 122.5(6) . . ?
C29 C30 H30 118.7 . . ?
C92 C91 H91 118.2 . . ?
C96 C91 C92 123.6(7) . . ?
C96 C91 H91 118.2 . . ?
O8 C031 C62 120.2(6) . . ?
O8 C031 C66 119.2(6) . . ?
C66 C031 C62 120.6(7) . . ?
C92 C90 H90A 106.9 . . ?
C92 C90 H90B 106.9 . . ?
C92 C90 C88 121.8(6) . . ?
H90A C90 H90B 106.7 . . ?
C88 C90 H90A 106.9 . . ?
C88 C90 H90B 106.9 . . ?
C01S C033 H033 118.6 . . ?
C02D C033 C01S 122.7(7) . . ?
C02D C033 H033 118.6 . . ?
C142 C36 H36 119.3 . . ?
C142 C36 C35 121.5(7) . . ?
C35 C36 H36 119.3 . . ?
C91 C96 C79 121.6(7) . . ?
C95 C96 C91 115.8(7) . . ?
C95 C96 C79 122.5(8) . . ?
C23 C18 H18 118.3 . . ?
C19 C18 C23 123.4(6) . . ?
C19 C18 H18 118.3 . . ?
O00U C037 C03X 118.8(7) . . ?
O00U C037 C040 116.5(7) . . ?
C040 C037 C03X 124.6(7) . . ?
C02D C038 C02U 123.5(7) . . ?
C02D C038 H038 118.2 . . ?
C02U C038 H038 118.2 . . ?
C34 C35 C114 121.5(7) . . ?
C36 C35 C34 118.3(7) . . ?
C36 C35 C114 119.8(8) . . ?
C20 C19 C144 121.1(7) . . ?
C18 C19 C20 116.9(6) . . ?
C18 C19 C144 122.0(6) . . ?
C01P C03B C03N 126.0(6) . . ?
C041 C03B C01P 117.5(7) . . ?
C041 C03B C03N 116.5(7) . . ?
C01Z C03C H03C 119.2 . . ?
C03Y C03C C01Z 121.6(6) . . ?
C03Y C03C H03C 119.2 . . ?
C87 C88 C90 121.8(7) . . ?
C87 C88 C89 118.3(7) . . ?
C89 C88 C90 119.8(7) . . ?
O32 C03E H03E 115.1 . . ?
O10 C03E O32 129.8(7) . . ?
O10 C03E H03E 115.1 . . ?
C41 C11 H11A 108.0 . . ?
C41 C11 H11B 108.0 . . ?
C12 C11 C41 117.1(7) . . ?
C12 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
C28 C29 C45 121.9(7) . . ?
C30 C29 C28 117.7(6) . . ?
C30 C29 C45 120.4(7) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.2(7) . . ?
C14 C15 H15 118.9 . . ?
C86 C03I H03A 108.3 . . ?
C86 C03I H03B 108.3 . . ?
C83 C03I C86 116.1(6) . . ?
C83 C03I H03A 108.3 . . ?
C83 C03I H03B 108.3 . . ?
H03A C03I H03B 107.4 . . ?
C01J C03J H03J 118.9 . . ?
C108 C03J C01J 122.3(6) . . ?
C108 C03J H03J 118.9 . . ?
C13 C14 C101 120.4(7) . . ?
C15 C14 C13 118.4(6) . . ?
C15 C14 C101 121.2(7) . . ?
C55 C54 H54 117.8 . . ?
C53 C54 C55 124.3(7) . . ?
C53 C54 H54 117.8 . . ?
C94 C03N C03B 112.1(6) . . ?
C94 C03N H03D 109.2 . . ?
C94 C03N H03F 109.2 . . ?
C03B C03N H03D 109.2 . . ?
C03B C03N H03F 109.2 . . ?
H03D C03N H03F 107.9 . . ?
C94 C95 H95 118.0 . . ?
C96 C95 C94 124.0(7) . . ?
C96 C95 H95 118.0 . . ?
C02X C03P H03P 118.6 . . ?
C03Z C03P C02X 122.9(8) . . ?
C03Z C03P H03P 118.6 . . ?
C143 C124 C67 123.8(7) . . ?
C143 C124 C39 116.0(7) . . ?
C39 C124 C67 120.0(7) . . ?
C031 C62 C67 119.4(7) . . ?
C63 C62 C031 117.7(8) . . ?
C63 C62 C67 122.3(7) . . ?
C83 C82 H82 117.6 . . ?
C5 C82 C83 124.7(7) . . ?
C5 C82 H82 117.6 . . ?
C56 C57 C044 123.9(6) . . ?
C56 C57 C52 116.8(7) . . ?
C52 C57 C044 119.1(7) . . ?
C82 C5 C3 124.0(8) . . ?
C82 C5 C80 116.3(6) . . ?
C80 C5 C3 119.7(9) . . ?
C86 C85 H85 118.6 . . ?
C86 C85 C84 122.8(7) . . ?
C84 C85 H85 118.6 . . ?
O21 C03W O22 129.4(7) . . ?
O21 C03W H03W 115.3 . . ?
O22 C03W H03W 115.3 . . ?
C037 C03X C044 123.1(7) . . ?
C04N C03X C037 115.7(7) . . ?
C04N C03X C044 120.8(7) . . ?
C02N C03Y C03C 117.9(6) . . ?
C02N C03Y C116 121.1(7) . . ?
C03C C03Y C116 120.9(7) . . ?
C03P C03Z C041 116.0(7) . . ?
C03P C03Z C60 122.3(9) . . ?
C041 C03Z C60 121.6(9) . . ?
C037 C040 C04L 120.3(6) . . ?
C037 C040 C04T 117.3(7) . . ?
C04T C040 C04L 122.3(7) . . ?
C03B C041 C03Z 124.2(8) . . ?
C03B C041 H041 117.9 . . ?
C03Z C041 H041 117.9 . . ?
C031 C66 C02Y 118.3(7) . . ?
C65 C66 C02Y 123.3(7) . . ?
C65 C66 C031 117.8(7) . . ?
C124 C67 H67A 106.9 . . ?
C124 C67 H67B 106.9 . . ?
C62 C67 C124 121.5(8) . . ?
C62 C67 H67A 106.9 . . ?
C62 C67 H67B 106.9 . . ?
H67A C67 H67B 106.7 . . ?
C57 C044 H04A 106.1 . . ?
C57 C044 H04B 106.1 . . ?
C03X C044 C57 124.8(7) . . ?
C03X C044 H04A 106.1 . . ?
C03X C044 H04B 106.1 . . ?
H04A C044 H04B 106.3 . . ?
C72 C77 C121 121.7(9) . . ?
C76 C77 C72 117.5(7) . . ?
C76 C77 C121 120.7(8) . . ?
C54 C53 C52 116.8(7) . . ?
C54 C53 C50 121.0(8) . . ?
C52 C53 C50 122.1(8) . . ?
C19 C144 C145 104.4(8) . . ?
C19 C144 C137 111.3(10) . . ?
C69 C144 C19 113.0(8) . . ?
C69 C144 C78 131.0(9) . . ?
C69 C144 C145 83.9(9) . . ?
C69 C144 C70 95.5(8) . . ?
C69 C144 C137 127.1(12) . . ?
C78 C144 C19 113.2(8) . . ?
C78 C144 C145 99.7(12) . . ?
C70 C144 C19 103.9(9) . . ?
C70 C144 C137 100.5(16) . . ?
C03Y C116 C118 106.9(10) . . ?
C105 C116 C03Y 111.8(8) . . ?
C105 C116 C102 96.3(10) . . ?
C105 C116 C118 100.8(13) . . ?
C102 C116 C03Y 106.3(8) . . ?
C102 C116 C118 133.3(13) . . ?
C136 C116 C03Y 114.5(10) . . ?
C136 C116 C105 131.6(11) . . ?
C96 C79 C68 108.3(7) . . ?
C96 C79 C97 107.3(9) . . ?
C68 C79 C97 109.6(10) . . ?
C6 C79 C96 115.5(8) . . ?
C6 C79 C68 105.5(9) . . ?
C6 C79 C97 110.4(9) . . ?
C04N C04C C04T 118.0(8) . . ?
C04N C04C C04W 125.0(8) . . ?
C04T C04C C04W 117.0(8) . . ?
C129 C04D C02D 107.2(7) . . ?
C126 C04D C02D 109.2(7) . . ?
C126 C04D C129 110.7(9) . . ?
C120 C04D C02D 109.8(8) . . ?
C120 C04D C129 110.6(9) . . ?
C120 C04D C126 109.2(9) . . ?
C88 C89 H89 118.9 . . ?
C84 C89 C88 122.2(7) . . ?
C84 C89 H89 118.9 . . ?
C135 C109 H109 118.5 . . ?
C108 C109 C135 123.0(7) . . ?
C108 C109 H109 118.5 . . ?
C85 C84 C122 121.9(8) . . ?
C89 C84 C85 117.3(7) . . ?
C89 C84 C122 120.8(7) . . ?
C73 C72 C77 123.3(8) . . ?
C73 C72 H72 118.4 . . ?
C77 C72 H72 118.4 . . ?
C5 C3 C1 109.6(9) . . ?
C4 C3 C5 115.4(8) . . ?
C4 C3 C1 109.1(11) . . ?
C2 C3 C5 112.1(11) . . ?
C2 C3 C4 108.7(12) . . ?
C2 C3 C1 101.0(11) . . ?
C81 C80 H80 118.6 . . ?
C5 C80 C81 122.7(8) . . ?
C5 C80 H80 118.6 . . ?
C29 C45 C43 108.4(7) . . ?
C46 C45 C29 107.3(7) . . ?
C46 C45 C43 109.5(9) . . ?
C44 C45 C29 112.2(7) . . ?
C44 C45 C46 110.3(8) . . ?
C44 C45 C43 109.2(7) . . ?
C02U C04L C040 113.6(6) . . ?
C02U C04L H04C 108.8 . . ?
C02U C04L H04D 108.8 . . ?
C040 C04L H04C 108.8 . . ?
C040 C04L H04D 108.8 . . ?
H04C C04L H04D 107.7 . . ?
C75 C76 H76 119.2 . . ?
C77 C76 C75 121.5(7) . . ?
C77 C76 H76 119.2 . . ?
C03X C04N C04C 123.2(8) . . ?
C03X C04N H04N 118.4 . . ?
C04C C04N H04N 118.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C03J C108 C37 120.7(7) . . ?
C109 C108 C03J 118.4(6) . . ?
C109 C108 C37 120.9(8) . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C40 122.4(7) . . ?
C40 C42 H42 118.8 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C040 C04T C04C 121.0(8) . . ?
C040 C04T H04T 119.5 . . ?
C04C C04T H04T 119.5 . . ?
C57 C52 H52 118.7 . . ?
C53 C52 C57 122.6(7) . . ?
C53 C52 H52 118.7 . . ?
C42 C40 C7 120.3(8) . . ?
C39 C40 C42 115.8(8) . . ?
C39 C40 C7 123.9(9) . . ?
C133 C04W C04C 108.7(8) . . ?
C133 C04W C107 109.1(9) . . ?
C133 C04W C106 111.5(10) . . ?
C107 C04W C04C 108.9(8) . . ?
C106 C04W C04C 108.8(8) . . ?
C106 C04W C107 109.8(9) . . ?
C14 C101 C132 99.1(9) . . ?
C14 C101 C111 106.0(9) . . ?
C112 C101 C14 112.1(8) . . ?
C112 C101 C132 94.5(10) . . ?
C112 C101 C110 129.3(10) . . ?
C112 C101 C111 87.3(9) . . ?
C110 C101 C14 113.6(9) . . ?
C110 C101 C132 98.8(14) . . ?
C128 C101 C14 116.7(11) . . ?
C128 C101 C112 122.6(11) . . ?
C128 C101 C111 105.9(14) . . ?
C62 C63 H63 118.5 . . ?
C62 C63 C64 123.1(9) . . ?
C64 C63 H63 118.5 . . ?
C124 C39 H39 118.2 . . ?
C40 C39 C124 123.7(8) . . ?
C40 C39 H39 118.2 . . ?
C35 C114 C103 109.4(9) . . ?
C117 C114 C35 115.0(9) . . ?
C117 C114 C103 98.1(11) . . ?
C117 C114 C115 119.9(12) . . ?
C115 C114 C35 105.7(11) . . ?
C115 C114 C103 108.2(10) . . ?
C53 C50 C49 106.6(9) . . ?
C51 C50 C53 112.9(11) . . ?
C51 C50 C48 107.7(12) . . ?
C51 C50 C49 109.4(12) . . ?
C48 C50 C53 111.2(10) . . ?
C48 C50 C49 108.9(11) . . ?
C66 C65 H65 119.0 . . ?
C66 C65 C64 121.9(9) . . ?
C64 C65 H65 119.0 . . ?
C04D C129 H12A 109.5 . . ?
C04D C129 H12B 109.5 . . ?
C04D C129 H12C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C121 C134 H13A 109.5 . . ?
C121 C134 H13B 109.5 . . ?
C121 C134 H13C 109.5 . . ?
C03Z C60 C59 110.6(9) . . ?
C58 C60 C03Z 110.5(9) . . ?
C58 C60 C61 116.9(11) . . ?
C58 C60 C59 103.4(11) . . ?
C61 C60 C03Z 108.3(8) . . ?
C61 C60 C59 106.9(11) . . ?
C45 C43 H43A 109.5 . . ?
C45 C43 H43B 109.5 . . ?
C45 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C10 C7 C40 112.7(9) . . ?
C10 C7 C8 112.5(11) . . ?
C10 C7 C9 109.1(12) . . ?
C8 C7 C40 112.9(9) . . ?
C9 C7 C40 99.8(10) . . ?
C9 C7 C8 109.0(12) . . ?
C38 C37 C108 113.5(9) . . ?
C33 C37 C108 109.7(11) . . ?
C33 C37 C38 108.0(11) . . ?
C33 C37 C131 107.7(11) . . ?
C131 C37 C108 108.2(10) . . ?
C131 C37 C38 109.5(12) . . ?
C77 C121 C134 112.5(9) . . ?
C77 C121 C113 106.5(9) . . ?
C134 C121 C113 103.1(11) . . ?
C71 C121 C77 105.8(10) . . ?
C71 C121 C134 109.1(10) . . ?
C71 C121 C113 120.0(12) . . ?
C04D C126 H12D 109.5 . . ?
C04D C126 H12E 109.5 . . ?
C04D C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C04D C120 H12G 109.5 . . ?
C04D C120 H12H 109.5 . . ?
C04D C120 H12I 109.5 . . ?
H12G C120 H12H 109.5 . . ?
H12G C120 H12I 109.5 . . ?
H12H C120 H12I 109.5 . . ?
C63 C64 C65 118.9(9) . . ?
C63 C64 C130 121.3(10) . . ?
C65 C64 C130 119.4(10) . . ?
C79 C68 H68A 109.5 . . ?
C79 C68 H68B 109.5 . . ?
C79 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C84 C122 C27 106.4(12) . . ?
C127 C122 C84 115.2(12) . . ?
C47 C122 C84 100.1(13) . . ?
C47 C122 C127 101.2(16) . . ?
C119 C122 C84 114.6(11) . . ?
C119 C122 C127 120.3(16) . . ?
C119 C122 C47 100.5(11) . . ?
C104 C122 C84 115.9(13) . . ?
C104 C122 C139 99.4(19) . . ?
C104 C122 C27 115.9(18) . . ?
C139 C122 C84 106.3(15) . . ?
C139 C122 C27 112.5(17) . . ?
C04W C133 H13D 109.5 . . ?
C04W C133 H13E 109.5 . . ?
C04W C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C04W C107 H10A 109.5 . . ?
C04W C107 H10B 109.5 . . ?
C04W C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C116 C105 H10D 109.5 . . ?
C116 C105 H10E 109.5 . . ?
C116 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C04W C106 H10G 109.5 . . ?
C04W C106 H10H 109.5 . . ?
C04W C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C121 C71 H71A 109.5 . . ?
C121 C71 H71B 109.5 . . ?
C121 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C125 C130 C64 100.9(13) . . ?
C125 C130 C138 114.8(16) . . ?
C123 C130 C64 111.9(13) . . ?
C123 C130 C125 112.5(15) . . ?
C123 C130 C138 104.3(15) . . ?
C138 C130 C64 112.8(12) . . ?
C144 C69 H69A 109.5 . . ?
C144 C69 H69B 109.5 . . ?
C144 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C79 C6 H6A 109.5 . . ?
C79 C6 H6B 109.5 . . ?
C79 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C10 H10J 109.5 . . ?
C7 C10 H10K 109.5 . . ?
C7 C10 H10L 109.5 . . ?
H10J C10 H10K 109.5 . . ?
H10J C10 H10L 109.5 . . ?
H10K C10 H10L 109.5 . . ?
C60 C58 H58A 109.5 . . ?
C60 C58 H58B 109.5 . . ?
C60 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C114 C103 H10M 109.5 . . ?
C114 C103 H10N 109.5 . . ?
C114 C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C144 C78 H78A 109.5 . . ?
C144 C78 H78B 109.5 . . ?
C144 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C37 C33 H33A 109.5 . . ?
C37 C33 H33B 109.5 . . ?
C37 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C50 C48 H48A 109.5 . . ?
C50 C48 H48B 109.5 . . ?
C50 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C101 C112 H11C 109.5 . . ?
C101 C112 H11D 109.5 . . ?
C101 C112 H11E 109.5 . . ?
H11C C112 H11D 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C130 C125 H12J 109.5 . . ?
C130 C125 H12K 109.5 . . ?
C130 C125 H12L 109.5 . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C37 C131 H13G 109.5 . . ?
C37 C131 H13H 109.5 . . ?
C37 C131 H13I 109.5 . . ?
H13G C131 H13H 109.5 . . ?
H13G C131 H13I 109.5 . . ?
H13H C131 H13I 109.5 . . ?
C7 C9 H9A 109.7 . . ?
C7 C9 H9B 109.3 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C130 C123 H12M 110.0 . . ?
C130 C123 H12N 108.9 . . ?
C130 C123 H12O 109.5 . . ?
H12M C123 H12N 109.5 . . ?
H12M C123 H12O 109.5 . . ?
H12N C123 H12O 109.5 . . ?
C79 C97 H97A 109.5 . . ?
C79 C97 H97B 109.5 . . ?
C79 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C116 C102 H10P 109.5 . . ?
C116 C102 H10Q 109.5 . . ?
C116 C102 H10R 109.5 . . ?
H10P C102 H10Q 109.5 . . ?
H10P C102 H10R 109.5 . . ?
H10Q C102 H10R 109.5 . . ?
C121 C113 H11F 109.5 . . ?
C121 C113 H11G 109.5 . . ?
C121 C113 H11H 109.5 . . ?
H11F C113 H11G 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C116 C118 H11I 109.5 . . ?
C116 C118 H11J 109.5 . . ?
C116 C118 H11K 109.5 . . ?
H11I C118 H11J 109.5 . . ?
H11I C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C144 C145 H14A 109.5 . . ?
C144 C145 H14B 109.5 . . ?
C144 C145 H14C 109.5 . . ?
H14A C145 H14B 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C114 C117 H11L 109.5 . . ?
C114 C117 H11M 109.5 . . ?
C114 C117 H11N 109.5 . . ?
H11L C117 H11M 109.5 . . ?
H11L C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C114 C115 H11O 109.5 . . ?
C114 C115 H11P 109.5 . . ?
C114 C115 H11Q 109.5 . . ?
H11O C115 H11P 109.5 . . ?
H11O C115 H11Q 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
C101 C132 H13J 109.5 . . ?
C101 C132 H13K 109.5 . . ?
C101 C132 H13L 109.5 . . ?
H13J C132 H13K 109.5 . . ?
H13J C132 H13L 109.5 . . ?
H13K C132 H13L 109.5 . . ?
C101 C110 H11R 109.5 . . ?
C101 C110 H11S 109.5 . . ?
C101 C110 H11T 109.5 . . ?
H11R C110 H11S 109.5 . . ?
H11R C110 H11T 109.5 . . ?
H11S C110 H11T 109.5 . . ?
C101 C128 H12P 109.5 . . ?
C101 C128 H12Q 109.5 . . ?
C101 C128 H12R 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
C101 C111 H11U 109.5 . . ?
C101 C111 H11V 109.5 . . ?
C101 C111 H11W 109.5 . . ?
H11U C111 H11V 109.5 . . ?
H11U C111 H11W 109.5 . . ?
H11V C111 H11W 109.5 . . ?
C130 C138 H13M 109.5 . . ?
C130 C138 H13N 109.5 . . ?
C130 C138 H13O 109.5 . . ?
H13M C138 H13N 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
C144 C70 H70A 108.8 . . ?
C144 C70 H70B 109.8 . . ?
C144 C70 H70C 109.8 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C116 C136 H13P 109.5 . . ?
C116 C136 H13Q 109.5 . . ?
C116 C136 H13R 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C144 C137 H13S 109.5 . . ?
C144 C137 H13T 109.5 . . ?
C144 C137 H13U 109.5 . . ?
H13S C137 H13T 109.5 . . ?
H13S C137 H13U 109.5 . . ?
H13T C137 H13U 109.5 . . ?
C122 C127 H12S 109.5 . . ?
C122 C127 H12T 109.5 . . ?
C122 C127 H12U 109.5 . . ?
H12S C127 H12T 109.5 . . ?
H12S C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?
C122 C47 H47A 109.5 . . ?
C122 C47 H47B 109.5 . . ?
C122 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C122 C119 H11X 109.5 . . ?
C122 C119 H11Y 109.5 . . ?
C122 C119 H 109.5 . . ?
H11X C119 H11Y 109.5 . . ?
H11X C119 H 109.5 . . ?
H11Y C119 H 109.5 . . ?
O3 Na2 O1 125.4(3) . . ?
O3 Na2 O2 96.4(3) . . ?
O34 Na2 O3 96.8(2) . . ?
O34 Na2 O1 108.7(3) . . ?
O34 Na2 O2 126.3(3) . . ?
O1 Na2 O2 104.9(3) . . ?
O24 Na1 O12 121.8(3) . . ?
O24 Na1 O36 88.9(3) . . ?
O29 Na1 O24 95.7(2) . . ?
O29 Na1 O12 113.7(3) . . ?
O29 Na1 O36 121.2(3) . . ?
O12 Na1 O36 112.7(4) . . ?
Na2 O1 H1D 114.3 . . ?
Na2 O1 H1E 112.8 . . ?
H1D O1 H1E 100.2 . . ?
Na1 O12 H12V 116.4 . . ?
Na1 O12 H12W 117.9 . . ?
H12V O12 H12W 96.0 . . ?
C122 C104 H10S 109.5 . . ?
C122 C104 H10T 109.5 . . ?
C122 C104 H10U 109.5 . . ?
H10S C104 H10T 109.5 . . ?
H10S C104 H10U 109.5 . . ?
H10T C104 H10U 109.5 . . ?
C122 C139 H13V 109.5 . . ?
C122 C139 H13W 109.5 . . ?
C122 C139 H13X 109.5 . . ?
H13V C139 H13W 109.5 . . ?
H13V C139 H13X 109.5 . . ?
H13W C139 H13X 109.5 . . ?
C122 C27 H27A 109.5 . . ?
C122 C27 H27B 109.5 . . ?
C122 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Na2 O2 H2D 111.1 . . ?
Na2 O2 H2E 110.8 . . ?
H2D O2 H2E 102.9 . . ?
Na1 O36 H36A 114.2 . . ?
Na1 O36 H36B 113.5 . . ?
H36A O36 H36B 99.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti2 O24 C22 118.9(5) . . . . ?
Ti1 Ti2 O24 Na1 -75.6(2) . . . . ?
Ti1 O19 C014 O19 -179.2(2) . . . 2_656 ?
Ti1 O19 C014 C018 0.8(2) . . . . ?
Ti1 O18 C018 O18 176.4(3) . . . 2_656 ?
Ti1 O18 C018 C014 -3.6(3) . . . . ?
Ti1 O20 C26 C25 -101.7(5) . . . . ?
Ti1 O20 C26 C31 79.8(6) . . . . ?
Ti1 O16 C01G C01J -119.6(6) . . . . ?
Ti1 O16 C01G C135 62.5(8) . . . . ?
Ti1 O4 C141 C140 -98.6(7) . . . . ?
Ti1 O4 C141 C142 74.3(7) . . . . ?
Ti5 Ti6 O31 Ti8 -168.0(4) . . . . ?
Ti5 Ti6 O31 Ti7 -15.14(19) . . . . ?
Ti5 Ti6 O11 C17 -41.0(15) . . . . ?
Ti5 O26 C01C O27 -176.3(5) . . . . ?
Ti5 O26 C01C C01E 1.4(6) . . . . ?
Ti5 O25 C01E O28 175.9(4) . . . . ?
Ti5 O25 C01E C01C -4.3(6) . . . . ?
Ti5 O00M C01P C02X -113.4(6) . . . . ?
Ti5 O00M C01P C03B 66.5(7) . . . . ?
Ti5 O00N C93 C94 -99.4(7) . . . . ?
Ti5 O00N C93 C92 79.3(8) . . . . ?
Ti5 O00X C87 C86 -111.5(6) . . . . ?
Ti5 O00X C87 C88 70.1(9) . . . . ?
Ti8 Ti7 O3 C023 116.8(6) . . . . ?
Ti8 Ti7 O3 Na2 -71.3(2) . . . . ?
Ti8 O5 C019 O5 -179.7(3) 2_656 . . 2_656 ?
Ti8 O5 C019 C01D 0.3(3) 2_656 . . . ?
Ti8 O6 C74 C75 -101.4(6) . . . . ?
Ti8 O6 C74 C73 77.7(7) . . . . ?
Ti8 O7 C01D O7 -179.2(3) . . . 2_656 ?
Ti8 O7 C01D C019 0.8(3) . . . . ?
Ti8 O9 C143 C41 -117.0(7) . . . . ?
Ti8 O9 C143 C124 63.5(9) . . . . ?
Ti8 O8 C031 C62 77.3(9) . . . . ?
Ti8 O8 C031 C66 -103.3(8) . . . . ?
Ti2 Ti1 O16 C01G 85.7(6) . . . . ?
Ti2 Ti1 O4 C141 122.7(5) . . . . ?
Ti2 Ti1 O00Q Ti3 153.6(6) . . . . ?
Ti2 Ti3 O00Q Ti1 -154.5(6) . . . . ?
Ti2 Ti3 O15 C01H 120.2(12) . . . . ?
Ti2 O20 C26 C25 82.2(6) . . . . ?
Ti2 O20 C26 C31 -96.4(6) . . . . ?
Ti2 O24 C22 C21 -86.7(7) . . . . ?
Ti2 O24 C22 C23 97.0(7) . . . . ?
Ti2 O22 C03W O21 15.1(12) . . . . ?
Ti4 Ti3 O00Q Ti1 -165.4(4) . . . . ?
Ti4 Ti3 O00Q Ti2 -10.91(19) . . . . ?
Ti4 Ti3 O15 C01H -37.1(14) . . . . ?
Ti4 O28 C01E O25 177.1(5) . . . . ?
Ti4 O28 C01E C01C -2.8(6) . . . . ?
Ti4 O27 C01C O26 -179.4(5) . . . . ?
Ti4 O27 C01C C01E 2.9(6) . . . . ?
Ti4 O33 C02E C01S -110.6(6) . . . . ?
Ti4 O33 C02E C02U 67.7(7) . . . . ?
Ti4 O00U C037 C03X 77.1(9) . . . . ?
Ti4 O00U C037 C040 -98.9(8) . . . . ?
Ti4 O13 C56 C55 -116.4(6) . . . . ?
Ti4 O13 C56 C57 68.7(8) . . . . ?
Ti6 Ti5 O30 Ti7 149.3(5) . . . . ?
Ti6 Ti5 O00N C93 120.4(5) . . . . ?
Ti6 Ti5 O00X C87 96.0(6) . . . . ?
Ti6 Ti7 O3 C023 -170.6(6) . . . . ?
Ti6 Ti7 O3 Na2 1.3(3) . . . . ?
Ti6 O00M C01P C02X 73.1(7) . . . . ?
Ti6 O00M C01P C03B -106.9(6) . . . . ?
Ti6 O11 C17 C12 -127.1(12) . . . . ?
Ti6 O11 C17 C16 51.2(17) . . . . ?
Ti6 O10 C03E O32 -3.6(11) . . . . ?
Ti3 Ti2 O24 C22 -168.5(5) . . . . ?
Ti3 Ti2 O24 Na1 -3.0(2) . . . . ?
Ti3 Ti4 O00T Ti2 149.6(5) . . . . ?
Ti3 Ti4 O00U C037 123.9(6) . . . . ?
Ti3 Ti4 O13 C56 96.5(6) . . . . ?
Ti3 O33 C02E C01S 72.1(7) . . . . ?
Ti3 O33 C02E C02U -109.6(6) . . . . ?
Ti3 O15 C01H C01N 44.8(15) . . . . ?
Ti3 O15 C01H C01Z -134.6(11) . . . . ?
Ti3 O21 C03W O22 -2.8(11) . . . . ?
Ti7 Ti8 O31 Ti6 152.0(6) . . . . ?
Ti7 Ti8 O9 C143 84.7(6) . . . . ?
Ti7 Ti8 O8 C031 122.2(6) . . . . ?
Ti7 Ti6 O31 Ti8 -152.9(6) . . . . ?
Ti7 Ti6 O11 C17 121.0(13) . . . . ?
Ti7 O6 C74 C75 84.2(6) . . . . ?
Ti7 O6 C74 C73 -96.7(6) . . . . ?
Ti7 O32 C03E O10 14.2(12) . . . . ?
Ti7 O3 C023 C81 -84.3(8) . . . . ?
Ti7 O3 C023 C83 100.1(7) . . . . ?
O19 Ti1 O16 C01G 170.6(5) . . . . ?
O19 Ti1 O4 C141 7.4(10) . . . . ?
O19 Ti1 O00Q Ti2 90.96(17) . . . . ?
O19 Ti1 O00Q Ti3 -115.5(5) . . . . ?
O19 C014 C018 O18 -178.1(2) 2_656 . . . ?
O19 C014 C018 O18 1.9(2) . . . . ?
O19 C014 C018 O18 1.9(2) 2_656 . . 2_656 ?
O19 C014 C018 O18 -178.1(2) . . . 2_656 ?
O18 Ti1 O16 C01G -112.7(5) . . . . ?
O18 Ti1 O4 C141 2.7(5) . . . . ?
O18 Ti1 O00Q Ti2 43.0(5) . . . . ?
O18 Ti1 O00Q Ti3 -163.4(4) . . . . ?
O5 Ti8 O31 Ti6 -116.8(5) 2_656 . . . ?
O5 Ti8 O31 Ti7 91.22(18) 2_656 . . . ?
O5 Ti8 O9 C143 171.3(6) 2_656 . . . ?
O5 Ti8 O8 C031 3.1(11) 2_656 . . . ?
O5 C019 C01D O7 179.3(3) . . . . ?
O5 C019 C01D O7 -0.7(3) 2_656 . . . ?
O5 C019 C01D O7 179.3(3) 2_656 . . 2_656 ?
O5 C019 C01D O7 -0.7(3) . . . 2_656 ?
O6 Ti8 O31 Ti6 151.6(5) . . . . ?
O6 Ti8 O31 Ti7 -0.35(16) . . . . ?
O6 Ti8 O8 C031 88.3(6) . . . . ?
O6 Ti7 O3 C023 78.7(6) . . . . ?
O6 Ti7 O3 Na2 -109.4(2) . . . . ?
O6 C74 C75 C02Q -1.6(9) . . . . ?
O6 C74 C75 C76 -177.8(6) . . . . ?
O6 C74 C73 C02Y -0.2(10) . . . . ?
O6 C74 C73 C72 177.4(6) . . . . ?
O20 Ti1 O4 C141 87.7(5) . . . . ?
O20 Ti1 O00Q Ti2 0.62(16) . . . . ?
O20 Ti1 O00Q Ti3 154.2(5) . . . . ?
O20 Ti2 O24 C22 80.5(5) . . . . ?
O20 Ti2 O24 Na1 -114.0(2) . . . . ?
O20 C26 C31 C32 -0.6(9) . . . . ?
O20 C26 C31 C30 -179.8(5) . . . . ?
O28 Ti4 O00T Ti2 -135.8(4) . . . . ?
O28 Ti4 O00T Ti3 74.57(19) . . . . ?
O28 Ti4 O00U C037 -1.4(11) . . . . ?
O28 Ti4 O13 C56 171.3(6) . . . . ?
O16 Ti1 O4 C141 -92.5(6) . . . . ?
O16 Ti1 O00Q Ti2 178.60(17) . . . . ?
O16 Ti1 O00Q Ti3 -27.8(5) . . . . ?
O16 C01G C01J C02C -9.5(9) . . . . ?
O16 C01G C01J C03J 175.7(6) . . . . ?
O16 C01G C135 C02L 13.9(10) . . . . ?
O16 C01G C135 C109 -175.5(6) . . . . ?
O31 Ti8 O9 C143 83.7(6) . . . . ?
O31 Ti8 O8 C031 162.7(6) . . . . ?
O31 Ti6 O11 C17 120.9(13) . . . . ?
O31 Ti7 O3 C023 151.0(6) . . . . ?
O31 Ti7 O3 Na2 -37.1(3) . . . . ?
O4 Ti1 O16 C01G -23.3(6) . . . . ?
O4 Ti1 O00Q Ti2 -83.3(2) . . . . ?
O4 Ti1 O00Q Ti3 70.3(5) . . . . ?
O4 C141 C142 C02L -4.4(9) . . . . ?
O4 C141 C142 C36 -178.7(6) . . . . ?
O26 Ti5 O30 Ti6 12.7(5) . . . . ?
O26 Ti5 O30 Ti7 161.9(3) . . . . ?
O26 Ti5 O00N C93 1.8(6) . . . . ?
O26 Ti5 O00X C87 -113.9(6) . . . . ?
O26 C01C C01E O28 -178.2(5) . . . . ?
O26 C01C C01E O25 1.9(7) . . . . ?
O30 Ti5 O00N C93 159.5(5) . . . . ?
O30 Ti5 O00X C87 78.6(6) . . . . ?
O30 Ti6 O31 Ti8 -168.0(5) . . . . ?
O30 Ti6 O31 Ti7 -15.08(16) . . . . ?
O30 Ti6 O11 C17 -8.4(18) . . . . ?
O30 Ti7 O3 C023 -134.6(6) . . . . ?
O30 Ti7 O3 Na2 37.3(2) . . . . ?
O25 Ti5 O30 Ti6 74.69(19) . . . . ?
O25 Ti5 O30 Ti7 -136.0(4) . . . . ?
O25 Ti5 O00N C93 -6.5(10) . . . . ?
O25 Ti5 O00X C87 169.0(6) . . . . ?
O27 Ti4 O00T Ti2 163.3(4) . . . . ?
O27 Ti4 O00T Ti3 13.7(6) . . . . ?
O27 Ti4 O00U C037 4.0(6) . . . . ?
O27 Ti4 O13 C56 -111.9(6) . . . . ?
O27 C01C C01E O28 -0.1(7) . . . . ?
O27 C01C C01E O25 180.0(5) . . . . ?
O00M Ti5 O30 Ti6 -12.53(17) . . . . ?
O00M Ti5 O30 Ti7 136.7(4) . . . . ?
O00M Ti5 O00N C93 83.7(6) . . . . ?
O00M Ti6 O31 Ti8 -139.3(4) . . . . ?
O00M Ti6 O31 Ti7 13.5(4) . . . . ?
O00M Ti6 O11 C17 -65.3(14) . . . . ?
O00M C01P C02X C02W -1.5(9) . . . . ?
O00M C01P C02X C03P 177.8(6) . . . . ?
O00M C01P C03B C03N 3.5(10) . . . . ?
O00M C01P C03B C041 -177.5(6) . . . . ?
O00N Ti5 O30 Ti6 -101.7(2) . . . . ?
O00N Ti5 O30 Ti7 47.6(4) . . . . ?
O00N Ti5 O00X C87 -26.1(6) . . . . ?
O00N C93 C94 C03N 5.1(10) . . . . ?
O00N C93 C94 C95 180.0(6) . . . . ?
O00N C93 C92 C91 -179.7(6) . . . . ?
O00N C93 C92 C90 -7.9(10) . . . . ?
O33 Ti4 O00T Ti2 137.7(4) . . . . ?
O33 Ti4 O00T Ti3 -11.93(17) . . . . ?
O33 Ti4 O00U C037 86.9(6) . . . . ?
O33 Ti3 O00Q Ti1 -134.1(4) . . . . ?
O33 Ti3 O00Q Ti2 20.4(4) . . . . ?
O33 Ti3 O15 C01H -62.2(13) . . . . ?
O33 C02E C02U C038 -177.8(6) . . . . ?
O33 C02E C02U C04L 4.8(10) . . . . ?
O7 Ti8 O31 Ti6 -168.5(4) . . . . ?
O7 Ti8 O31 Ti7 39.6(5) . . . . ?
O7 Ti8 O9 C143 -112.9(6) . . . . ?
O7 Ti8 O8 C031 4.2(6) . . . . ?
O00Q Ti1 O16 C01G 84.2(5) . . . . ?
O00Q Ti1 O4 C141 163.3(5) . . . . ?
O00Q Ti2 O24 C22 152.8(5) . . . . ?
O00Q Ti2 O24 Na1 -41.7(2) . . . . ?
O00Q Ti3 O15 C01H 125.9(12) . . . . ?
O9 Ti8 O31 Ti6 -28.9(5) . . . . ?
O9 Ti8 O31 Ti7 179.12(19) . . . . ?
O9 Ti8 O8 C031 -92.9(6) . . . . ?
O9 C143 C124 C67 12.2(11) . . . . ?
O9 C143 C124 C39 -171.6(7) . . . . ?
O8 Ti8 O31 Ti6 68.5(5) . . . . ?
O8 Ti8 O31 Ti7 -83.5(2) . . . . ?
O8 Ti8 O9 C143 -24.0(6) . . . . ?
O8 C031 C62 C67 -9.4(12) . . . . ?
O8 C031 C62 C63 179.7(9) . . . . ?
O8 C031 C66 C02Y 7.7(11) . . . . ?
O8 C031 C66 C65 178.6(8) . . . . ?
O00T Ti2 O24 C22 -132.2(5) . . . . ?
O00T Ti2 O24 Na1 33.3(2) . . . . ?
O00T Ti4 O00U C037 162.8(6) . . . . ?
O00T Ti4 O13 C56 80.1(6) . . . . ?
O00T Ti3 O00Q Ti1 -167.1(5) . . . . ?
O00T Ti3 O00Q Ti2 -12.65(16) . . . . ?
O00T Ti3 O15 C01H -0.4(16) . . . . ?
O00U Ti4 O00T Ti2 48.3(4) . . . . ?
O00U Ti4 O00T Ti3 -101.3(2) . . . . ?
O00U Ti4 O13 C56 -24.0(6) . . . . ?
O00U C037 C03X C044 -7.9(12) . . . . ?
O00U C037 C03X C04N 179.7(7) . . . . ?
O00U C037 C040 C04L 3.5(11) . . . . ?
O00U C037 C040 C04T -179.8(7) . . . . ?
O13 Ti4 O00T Ti2 -48.2(4) . . . . ?
O13 Ti4 O00T Ti3 162.2(2) . . . . ?
O13 Ti4 O00U C037 -93.0(6) . . . . ?
O13 C56 C55 C01W -4.3(9) . . . . ?
O13 C56 C55 C54 -179.7(6) . . . . ?
O13 C56 C57 C044 4.5(11) . . . . ?
O13 C56 C57 C52 179.7(7) . . . . ?
O00X Ti5 O30 Ti6 161.71(19) . . . . ?
O00X Ti5 O30 Ti7 -49.0(4) . . . . ?
O00X Ti5 O00N C93 -94.5(6) . . . . ?
O00X C87 C88 C90 7.7(10) . . . . ?
O00X C87 C88 C89 -174.8(7) . . . . ?
O3 C023 C81 C02Q 4.3(10) . . . . ?
O3 C023 C81 C80 -176.1(6) . . . . ?
O3 C023 C83 C03I 1.3(10) . . . . ?
O3 C023 C83 C82 177.5(6) . . . . ?
O15 Ti3 O00Q Ti1 28.8(6) . . . . ?
O15 Ti3 O00Q Ti2 -176.7(2) . . . . ?
O15 C01H C01N C01U -10.2(9) . . . . ?
O15 C01H C01N C02N 174.2(6) . . . . ?
O15 C01H C01Z C02C 11.2(9) . . . . ?
O15 C01H C01Z C03C -174.1(6) . . . . ?
O29 Ti3 O00Q Ti1 108.9(5) . . . . ?
O29 Ti3 O00Q Ti2 -96.60(17) . . . . ?
O29 Ti3 O15 C01H 39.1(13) . . . . ?
O21 Ti3 O00Q Ti1 -65.7(5) . . . . ?
O21 Ti3 O00Q Ti2 88.73(19) . . . . ?
O21 Ti3 O15 C01H -147.3(13) . . . . ?
O11 Ti6 O31 Ti8 27.1(6) . . . . ?
O11 Ti6 O31 Ti7 180.0(2) . . . . ?
O34 Ti6 O31 Ti8 107.6(5) . . . . ?
O34 Ti6 O31 Ti7 -99.51(17) . . . . ?
O34 Ti6 O11 C17 36.6(14) . . . . ?
O17 Ti7 O3 C023 -24.7(7) . . . . ?
O17 Ti7 O3 Na2 147.2(3) . . . . ?
O23 Ti2 O24 C22 -22.7(6) . . . . ?
O23 Ti2 O24 Na1 142.8(3) . . . . ?
O10 Ti6 O31 Ti8 -67.0(5) . . . . ?
O10 Ti6 O31 Ti7 85.88(19) . . . . ?
O10 Ti6 O11 C17 -150.2(14) . . . . ?
C01G C01J C02C C01Z 143.7(6) . . . . ?
C01G C01J C03J C108 3.5(11) . . . . ?
C01G C135 C02L C142 -99.3(8) . . . . ?
C01G C135 C109 C108 -4.2(12) . . . . ?
C01H C01N C01U C01S 79.1(7) . . . . ?
C01H C01N C02N C03Y -0.3(10) . . . . ?
C01H C01Z C02C C01J -86.8(7) . . . . ?
C01H C01Z C03C C03Y 0.0(10) . . . . ?
C25 C26 C31 C32 -179.1(6) . . . . ?
C25 C26 C31 C30 1.7(9) . . . . ?
C25 C28 C29 C30 -0.6(10) . . . . ?
C25 C28 C29 C45 178.0(6) . . . . ?
C01J C01G C135 C02L -163.8(6) . . . . ?
C01J C01G C135 C109 6.7(10) . . . . ?
C01J C03J C108 C109 -1.1(13) . . . . ?
C01J C03J C108 C37 -179.5(9) . . . . ?
C21 C20 C19 C18 1.8(10) . . . . ?
C21 C20 C19 C144 -178.9(7) . . . . ?
C20 C21 C22 O24 -176.7(6) . . . . ?
C20 C21 C22 C23 -0.4(9) . . . . ?
C20 C21 C24 C25 -88.4(7) . . . . ?
C20 C19 C144 C69 155.1(8) . . . . ?
C20 C19 C144 C78 -41.8(14) . . . . ?
C20 C19 C144 C145 65.6(11) . . . . ?
C20 C19 C144 C70 -102.7(11) . . . . ?
C20 C19 C144 C137 4.6(17) . . . . ?
C74 C75 C02Q C81 -97.0(7) . . . . ?
C74 C75 C76 C77 1.0(11) . . . . ?
C74 C73 C02Y C66 -96.1(8) . . . . ?
C74 C73 C72 C77 -0.1(12) . . . . ?
C01N C01H C01Z C02C -168.2(6) . . . . ?
C01N C01H C01Z C03C 6.6(9) . . . . ?
C01N C02N C03Y C03C 6.2(11) . . . . ?
C01N C02N C03Y C116 -177.5(8) . . . . ?
C01P C02X C03P C03Z -2.0(11) . . . . ?
C01P C03B C03N C94 -98.3(8) . . . . ?
C01P C03B C041 C03Z 1.5(11) . . . . ?
C23 C01W C55 C56 143.0(6) . . . . ?
C23 C01W C55 C54 -41.9(9) . . . . ?
C23 C18 C19 C20 -1.3(11) . . . . ?
C23 C18 C19 C144 179.4(7) . . . . ?
C140 C141 C142 C02L 168.2(6) . . . . ?
C140 C141 C142 C36 -6.1(10) . . . . ?
C140 C34 C35 C36 -2.2(12) . . . . ?
C140 C34 C35 C114 -175.4(9) . . . . ?
C01S C02E C02U C038 0.4(9) . . . . ?
C01S C02E C02U C04L -177.0(6) . . . . ?
C26 C25 C24 C21 -97.2(6) . . . . ?
C26 C25 C28 C29 1.0(9) . . . . ?
C26 C31 C32 C140 -94.1(7) . . . . ?
C26 C31 C30 C29 -1.3(9) . . . . ?
C01U C01N C02N C03Y -175.9(6) . . . . ?
C01U C01S C02E O33 -2.3(9) . . . . ?
C01U C01S C02E C02U 179.6(6) . . . . ?
C01U C01S C033 C02D 179.6(6) . . . . ?
C56 C55 C54 C53 2.9(12) . . . . ?
C56 C57 C044 C03X -92.5(10) . . . . ?
C56 C57 C52 C53 -3.2(13) . . . . ?
C01W C23 C22 O24 0.4(9) . . . . ?
C01W C23 C22 C21 -175.8(6) . . . . ?
C01W C23 C18 C19 176.6(6) . . . . ?
C01W C55 C54 C53 -172.2(8) . . . . ?
C22 C21 C20 C19 -1.0(10) . . . . ?
C22 C21 C24 C25 93.2(7) . . . . ?
C22 C23 C01W C55 -103.6(7) . . . . ?
C22 C23 C18 C19 0.0(10) . . . . ?
C141 C140 C34 C35 -0.9(11) . . . . ?
C141 C140 C32 C31 85.8(8) . . . . ?
C141 C142 C02L C135 52.5(10) . . . . ?
C141 C142 C36 C35 2.7(11) . . . . ?
C01Z C01H C01N C01U 169.1(6) . . . . ?
C01Z C01H C01N C02N -6.5(9) . . . . ?
C01Z C03C C03Y C02N -6.0(11) . . . . ?
C01Z C03C C03Y C116 177.7(8) . . . . ?
C34 C140 C141 O4 177.8(6) . . . . ?
C34 C140 C141 C142 5.3(10) . . . . ?
C34 C140 C32 C31 -88.0(8) . . . . ?
C34 C35 C114 C103 53.1(14) . . . . ?
C34 C35 C114 C117 162.4(11) . . . . ?
C34 C35 C114 C115 -63.1(13) . . . . ?
C31 C30 C29 C28 0.8(10) . . . . ?
C31 C30 C29 C45 -177.8(6) . . . . ?
C41 C143 C124 C67 -167.2(7) . . . . ?
C41 C143 C124 C39 8.9(12) . . . . ?
C41 C42 C40 C39 6.5(15) . . . . ?
C41 C42 C40 C7 -174.7(9) . . . . ?
C023 C81 C80 C5 -1.9(11) . . . . ?
C023 C83 C03I C86 -100.1(7) . . . . ?
C023 C83 C82 C5 -0.9(11) . . . . ?
C32 C140 C141 O4 3.8(9) . . . . ?
C32 C140 C141 C142 -168.7(6) . . . . ?
C32 C140 C34 C35 173.1(7) . . . . ?
C32 C31 C30 C29 179.4(6) . . . . ?
C24 C25 C26 O20 -2.3(8) . . . . ?
C24 C25 C26 C31 176.2(5) . . . . ?
C24 C25 C28 C29 -176.9(6) . . . . ?
C24 C21 C20 C19 -179.4(6) . . . . ?
C24 C21 C22 O24 1.7(9) . . . . ?
C24 C21 C22 C23 178.1(6) . . . . ?
C143 C41 C11 C12 146.9(7) . . . . ?
C143 C41 C42 C40 -2.2(13) . . . . ?
C143 C124 C67 C62 -101.7(10) . . . . ?
C143 C124 C39 C40 -4.2(14) . . . . ?
C135 C01G C01J C02C 168.3(6) . . . . ?
C135 C01G C01J C03J -6.5(10) . . . . ?
C135 C109 C108 C03J 1.5(14) . . . . ?
C135 C109 C108 C37 179.9(10) . . . . ?
C142 C36 C35 C34 1.3(12) . . . . ?
C142 C36 C35 C114 174.5(9) . . . . ?
C12 C13 C14 C15 -6.6(12) . . . . ?
C12 C13 C14 C101 175.0(8) . . . . ?
C93 C94 C03N C03B 88.1(8) . . . . ?
C93 C94 C95 C96 -0.8(11) . . . . ?
C93 C92 C91 C96 0.4(11) . . . . ?
C93 C92 C90 C88 55.2(10) . . . . ?
C02C C01J C03J C108 -171.4(7) . . . . ?
C02C C01Z C03C C03Y 174.6(6) . . . . ?
C02E C01S C01U C01N -101.9(7) . . . . ?
C02E C01S C033 C02D -0.2(10) . . . . ?
C02E C02U C038 C02D 0.7(11) . . . . ?
C02E C02U C04L C040 -97.1(8) . . . . ?
C75 C74 C73 C02Y 178.9(6) . . . . ?
C75 C74 C73 C72 -3.5(10) . . . . ?
C75 C02Q C81 C023 87.9(8) . . . . ?
C75 C02Q C81 C80 -91.8(8) . . . . ?
C55 C56 C57 C044 -170.2(7) . . . . ?
C55 C56 C57 C52 5.0(11) . . . . ?
C55 C54 C53 C52 -1.2(14) . . . . ?
C55 C54 C53 C50 -177.7(9) . . . . ?
C16 C02W C02X C01P -101.6(7) . . . . ?
C16 C02W C02X C03P 79.1(8) . . . . ?
C16 C15 C14 C13 6.8(12) . . . . ?
C16 C15 C14 C101 -174.8(8) . . . . ?
C94 C93 C92 C91 -1.1(10) . . . . ?
C94 C93 C92 C90 170.8(7) . . . . ?
C73 C74 C75 C02Q 179.3(6) . . . . ?
C73 C74 C75 C76 3.1(10) . . . . ?
C73 C02Y C66 C031 82.6(9) . . . . ?
C73 C02Y C66 C65 -87.8(11) . . . . ?
C86 C87 C88 C90 -170.7(6) . . . . ?
C86 C87 C88 C89 6.8(11) . . . . ?
C86 C85 C84 C89 2.2(14) . . . . ?
C86 C85 C84 C122 179.5(9) . . . . ?
C02L C135 C109 C108 166.6(8) . . . . ?
C02L C142 C36 C35 -171.7(7) . . . . ?
C87 C86 C03I C83 147.1(6) . . . . ?
C87 C86 C85 C84 0.5(13) . . . . ?
C87 C88 C89 C84 -3.9(13) . . . . ?
C02N C01N C01U C01S -105.5(7) . . . . ?
C02N C03Y C116 C105 151.2(10) . . . . ?
C02N C03Y C116 C102 -104.9(11) . . . . ?
C02N C03Y C116 C118 41.8(15) . . . . ?
C02N C03Y C116 C136 -14(2) . . . . ?
C13 C12 C17 O11 -172.4(6) . . . . ?
C13 C12 C17 C16 9.4(10) . . . . ?
C13 C12 C11 C41 96.1(8) . . . . ?
C13 C14 C101 C112 -33.8(14) . . . . ?
C13 C14 C101 C132 64.9(11) . . . . ?
C13 C14 C101 C110 168.7(14) . . . . ?
C13 C14 C101 C128 114.9(15) . . . . ?
C13 C14 C101 C111 -127.4(11) . . . . ?
C17 C12 C13 C14 -1.2(11) . . . . ?
C17 C12 C11 C41 -86.8(8) . . . . ?
C17 C16 C02W C02X 78.6(8) . . . . ?
C17 C16 C15 C14 1.0(11) . . . . ?
C02Q C75 C76 C77 -175.4(7) . . . . ?
C02Q C81 C80 C5 177.7(7) . . . . ?
C81 C023 C83 C03I -174.2(6) . . . . ?
C81 C023 C83 C82 2.0(10) . . . . ?
C92 C93 C94 C03N -173.5(7) . . . . ?
C92 C93 C94 C95 1.3(11) . . . . ?
C92 C91 C96 C95 0.0(11) . . . . ?
C92 C91 C96 C79 177.2(7) . . . . ?
C92 C90 C88 C87 -98.0(9) . . . . ?
C92 C90 C88 C89 84.6(9) . . . . ?
C83 C023 C81 C02Q 179.7(6) . . . . ?
C83 C023 C81 C80 -0.7(10) . . . . ?
C83 C82 C5 C3 180.0(9) . . . . ?
C83 C82 C5 C80 -1.4(13) . . . . ?
C28 C25 C26 O20 180.0(5) . . . . ?
C28 C25 C26 C31 -1.5(9) . . . . ?
C28 C25 C24 C21 80.5(7) . . . . ?
C28 C29 C45 C46 121.6(8) . . . . ?
C28 C29 C45 C44 0.3(11) . . . . ?
C28 C29 C45 C43 -120.3(9) . . . . ?
C02W C16 C17 O11 -11.0(10) . . . . ?
C02W C16 C17 C12 167.2(6) . . . . ?
C02W C16 C15 C14 -175.3(7) . . . . ?
C02W C02X C03P C03Z 177.3(7) . . . . ?
C02X C01P C03B C03N -176.5(6) . . . . ?
C02X C01P C03B C041 2.4(9) . . . . ?
C02X C03P C03Z C041 5.6(11) . . . . ?
C02X C03P C03Z C60 -178.2(8) . . . . ?
C02Y C73 C72 C77 177.6(7) . . . . ?
C02Y C66 C65 C64 172.5(10) . . . . ?
C30 C31 C32 C140 85.1(7) . . . . ?
C30 C29 C45 C46 -59.9(9) . . . . ?
C30 C29 C45 C44 178.9(7) . . . . ?
C30 C29 C45 C43 58.2(10) . . . . ?
C91 C92 C90 C88 -133.4(7) . . . . ?
C91 C96 C95 C94 0.2(12) . . . . ?
C91 C96 C79 C68 65.8(12) . . . . ?
C91 C96 C79 C6 -176.1(9) . . . . ?
C91 C96 C79 C97 -52.5(11) . . . . ?
C031 C62 C67 C124 59.8(11) . . . . ?
C031 C62 C63 C64 1.6(17) . . . . ?
C031 C66 C65 C64 2.1(16) . . . . ?
C90 C92 C91 C96 -171.4(7) . . . . ?
C90 C88 C89 C84 173.6(8) . . . . ?
C033 C01S C01U C01N 78.2(7) . . . . ?
C033 C01S C02E O33 177.6(5) . . . . ?
C033 C01S C02E C02U -0.6(9) . . . . ?
C033 C02D C038 C02U -1.5(12) . . . . ?
C033 C02D C04D C129 -125.6(10) . . . . ?
C033 C02D C04D C126 -5.6(12) . . . . ?
C033 C02D C04D C120 114.2(10) . . . . ?
C36 C142 C02L C135 -133.4(7) . . . . ?
C36 C35 C114 C103 -119.9(10) . . . . ?
C36 C35 C114 C117 -10.7(16) . . . . ?
C36 C35 C114 C115 123.8(10) . . . . ?
C18 C23 C01W C55 79.8(8) . . . . ?
C18 C23 C22 O24 177.1(6) . . . . ?
C18 C23 C22 C21 0.9(9) . . . . ?
C18 C19 C144 C69 -25.7(12) . . . . ?
C18 C19 C144 C78 137.5(12) . . . . ?
C18 C19 C144 C145 -115.1(10) . . . . ?
C18 C19 C144 C70 76.6(13) . . . . ?
C18 C19 C144 C137 -176.1(15) . . . . ?
C037 C03X C044 C57 53.9(12) . . . . ?
C037 C03X C04N C04C 4.1(13) . . . . ?
C037 C040 C04L C02U 87.6(9) . . . . ?
C037 C040 C04T C04C -3.6(13) . . . . ?
C038 C02D C033 C01S 1.2(11) . . . . ?
C038 C02D C04D C129 56.0(11) . . . . ?
C038 C02D C04D C126 176.0(8) . . . . ?
C038 C02D C04D C120 -64.2(10) . . . . ?
C038 C02U C04L C040 85.6(8) . . . . ?
C03B C01P C02X C02W 178.5(6) . . . . ?
C03B C01P C02X C03P -2.2(10) . . . . ?
C03C C01Z C02C C01J 98.8(7) . . . . ?
C03C C03Y C116 C105 -32.6(14) . . . . ?
C03C C03Y C116 C102 71.3(11) . . . . ?
C03C C03Y C116 C118 -142.1(13) . . . . ?
C03C C03Y C116 C136 162.0(18) . . . . ?
C88 C89 C84 C85 -0.5(15) . . . . ?
C88 C89 C84 C122 -177.8(9) . . . . ?
C11 C41 C143 O9 -11.3(10) . . . . ?
C11 C41 C143 C124 168.1(7) . . . . ?
C11 C41 C42 C40 -176.2(9) . . . . ?
C11 C12 C13 C14 176.0(7) . . . . ?
C11 C12 C17 O11 10.3(10) . . . . ?
C11 C12 C17 C16 -167.9(7) . . . . ?
C15 C16 C17 O11 172.6(6) . . . . ?
C15 C16 C17 C12 -9.2(10) . . . . ?
C15 C16 C02W C02X -105.2(8) . . . . ?
C15 C14 C101 C112 147.8(10) . . . . ?
C15 C14 C101 C132 -113.5(11) . . . . ?
C15 C14 C101 C110 -9.7(17) . . . . ?
C15 C14 C101 C128 -63.5(18) . . . . ?
C15 C14 C101 C111 54.2(12) . . . . ?
C03I C86 C87 O00X -9.6(9) . . . . ?
C03I C86 C87 C88 168.8(7) . . . . ?
C03I C86 C85 C84 -173.1(8) . . . . ?
C03I C83 C82 C5 175.2(8) . . . . ?
C03J C01J C02C C01Z -41.7(8) . . . . ?
C03J C108 C37 C38 -0.4(17) . . . . ?
C03J C108 C37 C33 -121.3(11) . . . . ?
C03J C108 C37 C131 121.4(11) . . . . ?
C54 C53 C52 C57 1.3(14) . . . . ?
C54 C53 C50 C51 60.9(14) . . . . ?
C54 C53 C50 C48 -177.9(11) . . . . ?
C54 C53 C50 C49 -59.3(15) . . . . ?
C03N C94 C95 C96 173.8(7) . . . . ?
C03N C03B C041 C03Z -179.4(7) . . . . ?
C95 C94 C03N C03B -86.4(8) . . . . ?
C95 C96 C79 C68 -117.2(10) . . . . ?
C95 C96 C79 C6 0.9(13) . . . . ?
C95 C96 C79 C97 124.6(10) . . . . ?
C03P C03Z C041 C03B -5.4(12) . . . . ?
C03P C03Z C60 C58 -107.1(12) . . . . ?
C03P C03Z C60 C61 123.7(11) . . . . ?
C03P C03Z C60 C59 6.8(14) . . . . ?
C62 C031 C66 C02Y -173.0(7) . . . . ?
C62 C031 C66 C65 -2.1(12) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C62 C63 C64 C130 171.6(12) . . . . ?
C82 C83 C03I C86 84.0(8) . . . . ?
C82 C5 C3 C4 163.9(11) . . . . ?
C82 C5 C3 C1 -72.5(14) . . . . ?
C82 C5 C3 C2 38.8(16) . . . . ?
C82 C5 C80 C81 2.9(12) . . . . ?
C57 C56 C55 C01W 170.5(7) . . . . ?
C57 C56 C55 C54 -4.8(11) . . . . ?
C85 C86 C87 O00X 176.4(6) . . . . ?
C85 C86 C87 C88 -5.2(11) . . . . ?
C85 C86 C03I C83 -39.2(10) . . . . ?
C85 C84 C122 C127 27(2) . . . . ?
C85 C84 C122 C47 -80.4(17) . . . . ?
C85 C84 C122 C119 173.1(15) . . . . ?
C85 C84 C122 C104 -13(2) . . . . ?
C85 C84 C122 C139 -122.7(18) . . . . ?
C85 C84 C122 C27 117.1(16) . . . . ?
C03X C037 C040 C04L -172.2(7) . . . . ?
C03X C037 C040 C04T 4.5(12) . . . . ?
C040 C037 C03X C044 167.8(8) . . . . ?
C040 C037 C03X C04N -4.6(13) . . . . ?
C041 C03B C03N C94 82.7(8) . . . . ?
C041 C03Z C60 C58 68.9(13) . . . . ?
C041 C03Z C60 C61 -60.4(13) . . . . ?
C041 C03Z C60 C59 -177.2(9) . . . . ?
C66 C031 C62 C67 171.3(7) . . . . ?
C66 C031 C62 C63 0.3(13) . . . . ?
C66 C65 C64 C63 -0.3(19) . . . . ?
C66 C65 C64 C130 -173.6(12) . . . . ?
C67 C124 C39 C40 172.0(10) . . . . ?
C67 C62 C63 C64 -169.1(11) . . . . ?
C044 C57 C52 C53 172.2(8) . . . . ?
C044 C03X C04N C04C -168.5(9) . . . . ?
C79 C96 C95 C94 -177.0(8) . . . . ?
C04D C02D C033 C01S -177.1(7) . . . . ?
C04D C02D C038 C02U 177.0(7) . . . . ?
C89 C84 C122 C127 -155.7(16) . . . . ?
C89 C84 C122 C47 96.7(17) . . . . ?
C89 C84 C122 C119 -9.8(19) . . . . ?
C89 C84 C122 C104 163.7(19) . . . . ?
C89 C84 C122 C139 54(2) . . . . ?
C89 C84 C122 C27 -65.7(18) . . . . ?
C109 C135 C02L C142 90.6(9) . . . . ?
C109 C108 C37 C38 -178.7(11) . . . . ?
C109 C108 C37 C33 60.3(15) . . . . ?
C109 C108 C37 C131 -56.9(15) . . . . ?
C72 C73 C02Y C66 86.4(8) . . . . ?
C72 C77 C76 C75 -4.4(13) . . . . ?
C72 C77 C121 C134 170.0(9) . . . . ?
C72 C77 C121 C71 -70.9(12) . . . . ?
C72 C77 C121 C113 57.8(14) . . . . ?
C3 C5 C80 C81 -178.5(8) . . . . ?
C04L C02U C038 C02D 178.3(7) . . . . ?
C04L C040 C04T C04C 173.0(8) . . . . ?
C76 C75 C02Q C81 79.2(8) . . . . ?
C76 C77 C72 C73 4.0(13) . . . . ?
C76 C77 C121 C134 -13.3(14) . . . . ?
C76 C77 C121 C71 105.7(12) . . . . ?
C76 C77 C121 C113 -125.6(11) . . . . ?
C04N C03X C044 C57 -134.1(8) . . . . ?
C04N C04C C04T C040 3.2(14) . . . . ?
C04N C04C C04W C133 121.7(11) . . . . ?
C04N C04C C04W C107 3.0(14) . . . . ?
C04N C04C C04W C106 -116.6(11) . . . . ?
C42 C41 C143 O9 174.7(7) . . . . ?
C42 C41 C143 C124 -5.9(12) . . . . ?
C42 C41 C11 C12 -39.2(10) . . . . ?
C42 C40 C39 C124 -3.1(16) . . . . ?
C42 C40 C7 C10 167.7(11) . . . . ?
C42 C40 C7 C8 38.9(15) . . . . ?
C42 C40 C7 C9 -76.6(13) . . . . ?
C04T C040 C04L C02U -89.0(9) . . . . ?
C04T C04C C04N C03X -3.6(15) . . . . ?
C04T C04C C04W C133 -59.3(12) . . . . ?
C04T C04C C04W C107 -178.0(9) . . . . ?
C04T C04C C04W C106 62.4(12) . . . . ?
C52 C57 C044 C03X 92.5(10) . . . . ?
C52 C53 C50 C51 -115.4(13) . . . . ?
C52 C53 C50 C48 5.8(17) . . . . ?
C52 C53 C50 C49 124.4(11) . . . . ?
C04W C04C C04N C03X 175.4(9) . . . . ?
C04W C04C C04T C040 -175.8(8) . . . . ?
C63 C64 C130 C125 117.6(15) . . . . ?
C63 C64 C130 C123 -122.6(15) . . . . ?
C63 C64 C130 C138 -5(2) . . . . ?
C39 C124 C67 C62 82.3(10) . . . . ?
C39 C40 C7 C10 -13.6(17) . . . . ?
C39 C40 C7 C8 -142.4(13) . . . . ?
C39 C40 C7 C9 102.0(14) . . . . ?
C50 C53 C52 C57 177.8(10) . . . . ?
C65 C64 C130 C125 -69.3(17) . . . . ?
C65 C64 C130 C123 50.6(19) . . . . ?
C65 C64 C130 C138 167.8(14) . . . . ?
C60 C03Z C041 C03B 178.4(8) . . . . ?
C7 C40 C39 C124 178.2(10) . . . . ?
C121 C77 C72 C73 -179.2(9) . . . . ?
C121 C77 C76 C75 178.8(9) . . . . ?
Na2 O3 C023 C81 103.7(6) . . . . ?
Na2 O3 C023 C83 -71.9(6) . . . . ?
Na1 O24 C22 C21 107.5(5) . . . . ?
Na1 O24 C22 C23 -68.8(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.452 0.559 -0.765 9717.3 986.7 '100 H2O'
2 0.000 0.434 0.250 68.7 3.1 '0 H2O'
3 0.000 0.566 0.750 68.7 3.0 '0 H2O'
4 0.111 0.225 0.886 123.5 34.2 '3.5 H2O'
5 0.111 0.775 0.386 123.5 34.2 '3.5 H2O'
6 0.209 0.228 0.610 60.0 3.8 '0.5 H2O'
7 0.209 0.772 0.110 60.0 3.8 '0.5 H2O'
8 0.291 0.272 0.390 60.0 4.0 '0.5 H2O'
9 0.291 0.728 0.890 60.0 4.0 '0.5 H2O'
10 0.389 0.275 0.114 123.5 35.3 '3.5 H2O'
11 0.389 0.725 0.614 123.5 35.3 '3.5 H2O'
12 0.500 0.066 0.750 68.7 3.0 '0 H2O'
13 0.500 0.934 0.250 68.7 3.1 '0 H2O'
14 0.611 0.275 0.386 123.5 34.2 '3.5 H2O'
15 0.611 0.725 0.886 123.5 34.2 '3.5 H2O'
16 0.709 0.272 0.110 60.0 3.8 '0.5 H2O'
17 0.709 0.728 0.610 60.0 3.8 '0.5 H2O'
18 0.791 0.228 0.890 60.0 4.0 '0.5 H2O'
19 0.791 0.772 0.390 60.0 4.0 '0.5 H2O'
20 0.889 0.225 0.614 123.5 35.3 '3.5 H2O'
21 0.889 0.775 0.114 123.5 35.3 '3.5 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-2
_audit_block_doi                 10.5517/ccdc.csd.cc2bznxx
_database_code_depnum_ccdc_archive 'CCDC 2174430'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_Ti16L4-2            
; 
PROBLEM:High   'MainMol' Ueq as Compared to Neighbors of       Cl09 Check  
RESPONSE: The thermal vibration of chloride ion at the end is large.
;
# end Validation Reply Form
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C388 H472 Cl2 O68 Ti16, 4(C2 H3 N)'
_chemical_formula_sum            'C396 H484 Cl2 N4 O68 Ti16'
_chemical_formula_weight         7225.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   53.303(2)
_cell_length_b                   19.9467(8)
_cell_length_c                   50.645(2)
_cell_angle_alpha                90
_cell_angle_beta                 121.288(2)
_cell_angle_gamma                90
_cell_volume                     46016(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    150
_cell_measurement_theta_max      52.980
_cell_measurement_theta_min      3.735
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             15272
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            319443
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.185
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33414
_reflns_number_total             40618
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2369
_refine_ls_number_reflns         40618
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²+100.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2724
_refine_ls_wR_factor_ref         0.2872
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C24
 1.45 with sigma of 0.01
 C054-C05L
 1.45 with sigma of 0.01
 C16-C18
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C15) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(1)
 Sof(C06K)=Sof(H06Y)=Sof(HX)=Sof(HY)=FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(2)
 Sof(C06J)=Sof(H06V)=Sof(H06W)=Sof(H06X)=FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(3)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(4)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(4)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(5)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(5)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(6)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(6)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(7)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(7)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(8)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(8)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(9)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(9)
 Sof(Ti2A)=1-FVAR(10)
 Sof(Ti2)=FVAR(10)
 Sof(Ti3A)=1-FVAR(11)
 Sof(Ti3)=FVAR(11)
5.a Ternary CH refined with riding coordinates:
 C05E(H05Z), C05Y(H10)
5.b Secondary CH2 refined with riding coordinates:
 C01M(H01A,H01B), C01Q(H01C,H01D), C01V(H01E,H01F), C01X(H01G,H01H), C029(H02A,
 H02B), C02O(H02D,H02E), C02R(H02G,H02H), C02S(H02I,H02L), C02Y(H02M,H02N),
 C03D(H03A,H03B), C03E(H03C,H03D), C03P(H03E,H03F), C03W(H03G,H03H), C04F(H04G,
 H04H), C04I(H04J,H04K)
5.c Aromatic/amide H refined with riding coordinates:
 C01R(H01R), C021(H021), C028(H028), C02B(H02C), C02J(H02J), C02K(H02K),
 C02P(H02P), C02T(H02T), C02W(H02W), C02X(H02X), C030(H030), C033(H033),
 C036(H036), C23(H23), C039(H039), C03I(H03I), C03J(H03J), C03K(H03K),
 C03N(H03N), C03R(H03R), C03S(H03S), C03U(H03U), C03Y(H03Y), C04G(H04I),
 C04J(H04L), C04K(H04M), C04L(H04N), C04M(H04O), C04Q(H04S), C04R(H04T),
 C04V(H04V), C35(H35)
5.d Idealised Me refined as rotating group:
 C03Q(H03L,H03M,H03O), C04D(H04A,H04B,H04C), C04E(H04D,H04E,H04F), C04P(H04P,
 H04Q,H04R), C04Y(H04U,H04W,H04X), C051(H05A,H05B,H05C), C053(H05D,H05E,H05F),
 C054(H05G,H05H,H05I), C055(H05J,H05K,H05L), C056(H05M,H05N,H05O), C058(H05P,
 H05Q,H05R), C059(H05S,H05T,H05U), C05A(H05V,H05W,H05X), C22(H22A,H22B,H22C),
 C20(H20A,H20B,H20C), C05D(H05Y,H,HA), C05F(H05,HB,HC), C05G(H1,HD,HE), C05H(H2,
 HF,HG), C05I(H3,HH,HI), C13(H13A,H13B,H13C), C3(H3A,H3B,H3C), C05M(H4,HJ,HK),
 C05N(H5,HL,HM), C05Q(H6,HN,HO), C05S(H7,HP,HQ), C05T(H11,HR,HS), C8(H8A,H8B,
 H8C), C05V(H8,HT,HU), C21(H21A,H21B,H21C), C05X(H9,HV,HW), C26(H26A,H26B,H26C),
  C061(H06A,H06B,H06C), C062(H06D,H06E,H06F), C063(H06G,H06H,H06I), C064(H06J,
 H06K,H06L), C25(H25A,H25B,H25C), C066(H06M,H06N,H06O), C2(H2A,H2B,H2C),
 C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C06B(H06P,H06Q,H06R), C4(H4A,H4B,H4C),
 C5(H5A,H5B,H5C), C18(H18A,H18B,H18C), C06F(H06S,H06T,H06U), C10(H10A,H10B,
 H10C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C06J(H06V,H06W,H06X),
 C06K(H06Y,HX,HY), C06L(H06Z,HZ,H12), C7(H7A,H7B,H7C), C06O(H06,H13,H14),
 C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C),
  C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti8 Ti 0.62872(2) 0.52739(3) 0.90108(2) 0.04295(16) Uani 1 1 d . . . . .
Ti4 Ti 0.58562(2) 0.52235(3) 0.67555(2) 0.04250(16) Uani 1 1 d . . . . .
Ti1 Ti 0.46157(2) 0.61754(3) 0.58380(2) 0.04353(17) Uani 1 1 d . . . . .
Ti5 Ti 0.64600(2) 0.61602(3) 0.79631(2) 0.04524(17) Uani 1 1 d . . . . .
Ti7 Ti 0.64369(2) 0.64173(4) 0.86641(2) 0.05224(19) Uani 1 1 d . . . . .
Ti3 Ti 0.54155(9) 0.63626(18) 0.63259(10) 0.0413(8) Uani 0.74(4) 1 d . . P A 1
Ti6 Ti 0.63869(2) 0.50641(4) 0.83617(2) 0.0585(2) Uani 1 1 d . . . . .
Ti2 Ti 0.51054(9) 0.4988(2) 0.60992(10) 0.0356(9) Uani 0.61(3) 1 d . . P A 1
Cl09 Cl 0.53614(4) 0.56453(10) 0.58648(4) 0.1001(5) Uani 1 1 d . . . . .
O19 O 0.57858(5) 0.55615(12) 0.71113(6) 0.0429(5) Uani 1 1 d . . . . .
O18 O 0.62793(5) 0.55108(13) 0.71120(6) 0.0458(6) Uani 1 1 d . . . . .
O29 O 0.41518(5) 0.55822(12) 0.62430(5) 0.0421(5) Uani 1 1 d . . . . .
O30 O 0.37982(5) 0.55510(13) 0.56409(5) 0.0435(5) Uani 1 1 d . . . . .
O20 O 0.58768(6) 0.43836(13) 0.69165(6) 0.0465(6) Uani 1 1 d . . . . .
O16 O 0.60353(6) 0.58672(13) 0.76095(6) 0.0460(6) Uani 1 1 d . . . . .
O17 O 0.65271(5) 0.58577(14) 0.76058(6) 0.0483(6) Uani 1 1 d . . . . .
O8 O 0.61520(6) 0.44094(13) 0.89663(6) 0.0472(6) Uani 1 1 d . . . . .
O28 O 0.45258(6) 0.58731(13) 0.61834(5) 0.0476(6) Uani 1 1 d . . . . .
O33 O 0.45242(6) 0.70228(13) 0.59050(6) 0.0493(6) Uani 1 1 d . . . . .
O13 O 0.65584(6) 0.51573(13) 0.80927(6) 0.0492(6) Uani 1 1 d . . . . .
O7 O 0.63006(6) 0.54156(13) 0.86528(6) 0.0453(6) Uani 1 1 d . . . . .
O22 O 0.54588(5) 0.53582(13) 0.64734(6) 0.0451(6) Uani 1 1 d . . . . .
O25 O 0.50094(5) 0.60459(13) 0.61342(6) 0.0442(5) Uani 1 1 d . . . . .
O31 O 0.41710(5) 0.58750(13) 0.55798(5) 0.0435(5) Uani 1 1 d . . . . .
O11 O 0.68389(6) 0.63932(15) 0.81749(6) 0.0525(6) Uani 1 1 d . . . . .
O10 O 0.63753(6) 0.60555(13) 0.82764(6) 0.0477(6) Uani 1 1 d . . . . .
O12 O 0.63389(6) 0.70113(14) 0.78202(6) 0.0527(6) Uani 1 1 d . . . . .
O00S O 0.60199(6) 0.49429(15) 0.65399(6) 0.0506(6) Uani 1 1 d . . . . .
O26 O 0.46950(6) 0.51822(13) 0.57587(7) 0.0534(6) Uani 1 1 d . . . . .
O32 O 0.46032(6) 0.64316(13) 0.54927(6) 0.0476(6) Uani 1 1 d . . . . .
O6 O 0.64416(6) 0.62668(14) 0.90584(6) 0.0510(6) Uani 1 1 d . . . . .
O21 O 0.58442(6) 0.61998(14) 0.66017(7) 0.0524(6) Uani 1 1 d . . . . .
O5 O 0.66540(6) 0.50449(15) 0.93090(6) 0.0539(7) Uani 1 1 d . . . . .
O9 O 0.60901(7) 0.68845(14) 0.84791(7) 0.0550(7) Uani 1 1 d . . . . .
O24 O 0.53883(7) 0.68725(15) 0.66254(7) 0.0606(7) Uani 1 1 d . . . . .
O4 O 0.66602(7) 0.71383(18) 0.87601(8) 0.0716(9) Uani 1 1 d . . . . .
O27 O 0.49753(7) 0.45326(16) 0.63280(7) 0.0668(8) Uani 1 1 d . . . . .
O23 O 0.54220(8) 0.7077(2) 0.61233(8) 0.0783(10) Uani 1 1 d . . . . .
O14 O 0.62725(11) 0.4245(2) 0.82730(10) 0.1064(17) Uani 1 1 d . . . . .
C014 C 0.60131(8) 0.57035(18) 0.73598(8) 0.0425(8) Uani 1 1 d . . . . .
C015 C 0.42663(8) 0.57257(17) 0.60867(8) 0.0408(7) Uani 1 1 d . . . . .
C016 C 0.40592(8) 0.57167(17) 0.57355(7) 0.0404(7) Uani 1 1 d . . . . .
O017 O 0.51864(8) 0.4266(2) 0.59710(9) 0.0785(9) Uani 1 1 d . . . . .
O2 O 0.68677(8) 0.5931(2) 0.88898(9) 0.0785(9) Uani 1 1 d . . . . .
C019 C 0.63007(8) 0.56859(19) 0.73583(9) 0.0441(8) Uani 1 1 d . . . . .
C01A C 0.45769(9) 0.76332(19) 0.58248(9) 0.0478(8) Uani 1 1 d . . . . .
C01B C 0.58858(9) 0.37567(19) 0.68143(8) 0.0450(8) Uani 1 1 d . . . . .
C01C C 0.65564(9) 0.4147(2) 0.78431(9) 0.0515(9) Uani 1 1 d . . . . .
C01D C 0.64849(9) 0.4407(2) 0.67710(9) 0.0545(10) Uani 1 1 d . . . . .
O15 O 0.59363(9) 0.51298(19) 0.80126(9) 0.0776(9) Uani 1 1 d . . . . .
C01F C 0.67126(9) 0.4679(2) 0.80391(9) 0.0495(9) Uani 1 1 d . . . . .
C01G C 0.72688(9) 0.5879(3) 0.82542(9) 0.0577(10) Uani 1 1 d . . . . .
C01H C 0.61373(9) 0.3538(2) 0.68142(9) 0.0495(9) Uani 1 1 d . . . . .
C01I C 0.61134(9) 0.3586(2) 0.78234(9) 0.0519(9) Uani 1 1 d . . . . .
C01J C 0.56466(9) 0.3341(2) 0.67238(9) 0.0491(8) Uani 1 1 d . . . . .
C01K C 0.59844(9) 0.3308(2) 0.82052(10) 0.0553(9) Uani 1 1 d . . . . .
C01L C 0.50902(10) 0.3385(2) 0.65305(10) 0.0546(10) Uani 1 1 d . . . . .
C01M C 0.60265(9) 0.7794(2) 0.80002(10) 0.0534(9) Uani 1 1 d . . . . .
H01A H 0.5859 0.7955 0.7802 0.064 Uiso 1 1 calc R U . . .
H01B H 0.6026 0.7298 0.7991 0.064 Uiso 1 1 calc R U . . .
C01N C 0.59766(10) 0.8001(2) 0.82582(11) 0.0576(10) Uani 1 1 d . . . . .
C01O C 0.44128(9) 0.6466(2) 0.51831(9) 0.0497(9) Uani 1 1 d . . . . .
C01P C 0.71039(10) 0.6955(2) 0.79830(10) 0.0582(10) Uani 1 1 d . . . . .
C01Q C 0.62249(9) 0.4093(2) 0.76852(9) 0.0523(9) Uani 1 1 d . . . . .
H01C H 0.6146 0.4540 0.7690 0.063 Uiso 1 1 calc R U . . .
H01D H 0.6144 0.3976 0.7466 0.063 Uiso 1 1 calc R U . . .
C01R C 0.56508(10) 0.2706(2) 0.66154(10) 0.0567(10) Uani 1 1 d . . . . .
H01R H 0.5485 0.2424 0.6547 0.068 Uiso 1 1 calc R U . . .
C01S C 0.47836(9) 0.8047(2) 0.60595(9) 0.0526(9) Uani 1 1 d . . . . .
C01T C 0.63098(9) 0.8048(2) 0.80281(9) 0.0519(9) Uani 1 1 d . . . . .
C01U C 0.42087(9) 0.6977(2) 0.50643(9) 0.0520(9) Uani 1 1 d . . . . .
C01V C 0.64184(9) 0.3947(2) 0.69611(9) 0.0548(9) Uani 1 1 d . . . . .
H01E H 0.6422 0.4222 0.7126 0.066 Uiso 1 1 calc R U . . .
H01F H 0.6584 0.3626 0.7065 0.066 Uiso 1 1 calc R U . . .
C01W C 0.75747(10) 0.6482(3) 0.81049(11) 0.0646(12) Uani 1 1 d . . . . .
C01X C 0.54000(9) 0.3582(2) 0.67714(9) 0.0511(9) Uani 1 1 d . . . . .
H01G H 0.5441 0.3411 0.6974 0.061 Uiso 1 1 calc R U . . .
H01H H 0.5409 0.4077 0.6785 0.061 Uiso 1 1 calc R U . . .
C01Y C 0.44218(9) 0.7848(2) 0.55144(9) 0.0524(9) Uani 1 1 d . . . . .
C01Z C 0.62818(9) 0.3794(2) 0.90365(9) 0.0503(9) Uani 1 1 d . . . . .
C020 C 0.52187(10) 0.8005(2) 0.66203(9) 0.0553(9) Uani 1 1 d . . . . .
C021 C 0.75230(10) 0.5929(3) 0.82353(10) 0.0645(12) Uani 1 1 d . . . . .
H021 H 0.7662 0.5574 0.8314 0.077 Uiso 1 1 calc R U . . .
C022 C 0.58908(11) 0.2466(2) 0.66037(11) 0.0628(11) Uani 1 1 d . . . . .
C023 C 0.62954(9) 0.4919(2) 0.65860(9) 0.0525(9) Uani 1 1 d . . . . .
C024 C 0.68574(10) 0.4878(3) 0.66713(11) 0.0660(12) Uani 1 1 d . . . . .
C025 C 0.59777(10) 0.7754(2) 0.87288(11) 0.0604(11) Uani 1 1 d . . . . .
C026 C 0.67765(10) 0.4511(3) 0.97784(10) 0.0632(11) Uani 1 1 d . . . . .
C027 C 0.67080(9) 0.7844(2) 0.79287(10) 0.0556(9) Uani 1 1 d . . . . .
C028 C 0.49858(10) 0.2742(2) 0.65271(12) 0.0612(11) Uani 1 1 d . . . . .
H028 H 0.5114 0.2426 0.6678 0.073 Uiso 1 1 calc R U . . .
C029 C 0.59540(9) 0.3518(2) 0.84732(10) 0.0527(9) Uani 1 1 d . . . . .
H02A H 0.5925 0.4009 0.8462 0.063 Uiso 1 1 calc R U . . .
H02B H 0.5773 0.3309 0.8446 0.063 Uiso 1 1 calc R U . . .
C02A C 0.70748(9) 0.6417(2) 0.81409(9) 0.0541(10) Uani 1 1 d . . . . .
C02B C 0.61297(10) 0.2891(2) 0.67067(10) 0.0556(9) Uani 1 1 d . . . . .
H02C H 0.6296 0.2734 0.6704 0.067 Uiso 1 1 calc R U . . .
C02C C 0.64796(10) 0.3609(2) 0.93434(10) 0.0606(10) Uani 1 1 d . . . . .
C02D C 0.66579(10) 0.8931(2) 0.81195(10) 0.0599(10) Uani 1 1 d . . . . .
O1 O 0.67800(8) 0.4909(2) 0.86927(8) 0.0795(10) Uani 1 1 d . . . . .
C02F C 0.72056(10) 0.5286(3) 0.83972(10) 0.0604(11) Uani 1 1 d . . . . .
H02F H 0.7131(12) 0.548(3) 0.8503(12) 0.073 Uiso 1 1 d . U . . .
C02G C 0.46042(10) 0.3672(2) 0.61023(10) 0.0550(10) Uani 1 1 d . . . . .
C02H C 0.57350(10) 0.7720(2) 0.69434(10) 0.0592(10) Uani 1 1 d . . . . .
C02I C 0.64559(9) 0.7629(2) 0.79277(9) 0.0508(9) Uani 1 1 d . . . . .
C02J C 0.64167(10) 0.8685(2) 0.81261(10) 0.0559(10) Uani 1 1 d . . . . .
H02J H 0.6323 0.8967 0.8201 0.067 Uiso 1 1 calc R U . . .
C02K C 0.73616(10) 0.6977(3) 0.79737(11) 0.0643(11) Uani 1 1 d . . . . .
H02K H 0.7392 0.7345 0.7874 0.077 Uiso 1 1 calc R U . . .
C02L C 0.70193(10) 0.4723(2) 0.81767(9) 0.0565(10) Uani 1 1 d . . . . .
C02M C 0.45224(9) 0.4739(2) 0.55200(10) 0.0548(9) Uani 1 1 d . . . . .
C02N C 0.44232(9) 0.5960(2) 0.49984(9) 0.0541(9) Uani 1 1 d . . . . .
C02O C 0.65236(10) 0.4033(2) 0.96153(10) 0.0622(11) Uani 1 1 d . . . . .
H02D H 0.6342 0.4299 0.9541 0.075 Uiso 1 1 calc R U . . .
H02E H 0.6536 0.3719 0.9773 0.075 Uiso 1 1 calc R U . . .
C02P C 0.52864(11) 0.8640(2) 0.67486(10) 0.0629(11) Uani 1 1 d . . . . .
H02P H 0.5132 0.8956 0.6685 0.076 Uiso 1 1 calc R U . . .
C02Q C 0.40230(11) 0.6498(3) 0.45493(10) 0.0636(11) Uani 1 1 d . . . . .
C02R C 0.49077(9) 0.7811(2) 0.63941(9) 0.0539(9) Uani 1 1 d . . . . .
H02G H 0.4782 0.7995 0.6468 0.065 Uiso 1 1 calc R U . . .
H02H H 0.4893 0.7317 0.6394 0.065 Uiso 1 1 calc R U . . .
C02S C 0.41622(9) 0.7454(2) 0.52658(9) 0.0548(9) Uani 1 1 d . . . . .
H02I H 0.4079 0.7193 0.5369 0.066 Uiso 1 1 calc R U . . .
H02L H 0.4011 0.7782 0.5128 0.066 Uiso 1 1 calc R U . . .
C02T C 0.71589(10) 0.4207(3) 0.81175(11) 0.0629(11) Uani 1 1 d . . . . .
H02T H 0.7366 0.4234 0.8207 0.076 Uiso 1 1 calc R U . . .
C02U C 0.54487(10) 0.7533(2) 0.67220(10) 0.0573(10) Uani 1 1 d . . . . .
C02V C 0.60232(10) 0.7548(2) 0.84922(11) 0.0563(10) Uani 1 1 d . . . . .
C02W C 0.44950(11) 0.8474(2) 0.54517(10) 0.0616(11) Uani 1 1 d . . . . .
H02W H 0.4392 0.8631 0.5244 0.074 Uiso 1 1 calc R U . . .
C02X C 0.40140(10) 0.6988(2) 0.47420(9) 0.0578(10) Uani 1 1 d . . . . .
H02X H 0.3873 0.7337 0.4653 0.069 Uiso 1 1 calc R U . . .
C02Y C 0.43880(9) 0.4186(2) 0.58802(11) 0.0558(10) Uani 1 1 d . . . . .
H02M H 0.4190 0.4071 0.5838 0.067 Uiso 1 1 calc R U . . .
H02N H 0.4441 0.4630 0.5982 0.067 Uiso 1 1 calc R U . . .
C02Z C 0.63778(10) 0.5424(3) 0.64583(10) 0.0616(11) Uani 1 1 d . . . . .
C030 C 0.68004(10) 0.8505(2) 0.80230(11) 0.0608(11) Uani 1 1 d . . . . .
H030 H 0.6967 0.8668 0.8021 0.073 Uiso 1 1 calc R U . . .
C031 C 0.60591(9) 0.6655(2) 0.66510(11) 0.0606(11) Uani 1 1 d . . . . .
C032 C 0.47002(11) 0.2547(2) 0.63099(14) 0.0684(12) Uani 1 1 d . . . . .
C033 C 0.59887(13) 0.2990(2) 0.76771(10) 0.0676(12) Uani 1 1 d . . . . .
H033 H 0.5986 0.2884 0.7493 0.081 Uiso 1 1 calc R U . . .
C034 C 0.62029(9) 0.3348(2) 0.87908(10) 0.0536(9) Uani 1 1 d . . . . .
C035 C 0.63355(11) 0.7250(2) 0.92546(11) 0.0626(11) Uani 1 1 d . . . . .
C036 C 0.67652(9) 0.4391(3) 0.68065(10) 0.0599(11) Uani 1 1 d . . . . .
H036 H 0.6897 0.4041 0.6925 0.072 Uiso 1 1 calc R U . . .
C037 C 0.70124(11) 0.3652(3) 0.79340(12) 0.0677(12) Uani 1 1 d . . . . .
C23 C 0.58593(13) 0.2720(2) 0.80468(11) 0.0714(13) Uani 1 1 d . . . . .
H23 H 0.5765 0.2431 0.8118 0.086 Uiso 1 1 calc R U . . .
C039 C 0.67107(10) 0.3634(2) 0.77955(10) 0.0607(11) Uani 1 1 d . . . . .
H039 H 0.6605 0.3267 0.7665 0.073 Uiso 1 1 calc R U . . .
C03A C 0.61199(10) 0.3716(2) 0.80980(10) 0.0597(11) Uani 1 1 d . . . . .
C03B C 0.43750(10) 0.4239(2) 0.55791(10) 0.0571(10) Uani 1 1 d . . . . .
C03D C 0.59787(10) 0.7217(2) 0.70548(11) 0.0620(11) Uani 1 1 d . . . . .
H03A H 0.5900 0.6769 0.7058 0.074 Uiso 1 1 calc R U . . .
H03B H 0.6132 0.7330 0.7270 0.074 Uiso 1 1 calc R U . . .
C03E C 0.68521(10) 0.7431(3) 0.77900(10) 0.0616(11) Uani 1 1 d . . . . .
H03C H 0.6695 0.7163 0.7620 0.074 Uiso 1 1 calc R U . . .
H03D H 0.6922 0.7752 0.7693 0.074 Uiso 1 1 calc R U . . .
C03F C 0.47135(12) 0.8883(2) 0.56811(11) 0.0653(11) Uani 1 1 d . . . . .
C03G C 0.48951(10) 0.3851(2) 0.63162(10) 0.0592(11) Uani 1 1 d . . . . .
C03H C 0.61190(10) 0.7181(2) 0.68617(12) 0.0665(12) Uani 1 1 d . . . . .
C03I C 0.42282(10) 0.5981(3) 0.46871(10) 0.0606(10) Uani 1 1 d . . . . .
H03I H 0.4232 0.5634 0.4561 0.073 Uiso 1 1 calc R U . . .
C03J C 0.66607(11) 0.5384(3) 0.65000(11) 0.0676(12) Uani 1 1 d . . . . .
H03J H 0.6719 0.5716 0.6407 0.081 Uiso 1 1 calc R U . . .
C03K C 0.45127(10) 0.3025(2) 0.61057(13) 0.0658(12) Uani 1 1 d . . . . .
H03K H 0.4314 0.2906 0.5963 0.079 Uiso 1 1 calc R U . . .
C03L C 0.68199(9) 0.5034(3) 0.96247(10) 0.0613(11) Uani 1 1 d . . . . .
C03M C 0.44971(11) 0.4810(2) 0.52314(11) 0.0617(11) Uani 1 1 d . . . . .
C03N C 0.58797(12) 0.8641(2) 0.82677(14) 0.0706(13) Uani 1 1 d . . . . .
H03N H 0.5841 0.8943 0.8106 0.085 Uiso 1 1 calc R U . . .
C03O C 0.70173(10) 0.5555(3) 0.97760(11) 0.0691(13) Uani 1 1 d . . . . .
C03P C 0.60288(11) 0.7269(2) 0.89836(11) 0.0595(11) Uani 1 1 d . . . . .
H03E H 0.5895 0.7391 0.9057 0.071 Uiso 1 1 calc R U . . .
H03F H 0.5975 0.6813 0.8894 0.071 Uiso 1 1 calc R U . . .
C03Q C 0.81152(11) 0.1111(3) 0.77527(12) 0.0696(13) Uani 1 1 d . . . . .
H03L H 0.8300 0.1360 0.7845 0.104 Uiso 1 1 calc R U . . .
H03M H 0.8033 0.1066 0.7530 0.104 Uiso 1 1 calc R U . . .
H03O H 0.8151 0.0665 0.7847 0.104 Uiso 1 1 calc R U . . .
C03R C 0.48497(11) 0.8653(2) 0.59833(11) 0.0615(11) Uani 1 1 d . . . . .
H03R H 0.4994 0.8927 0.6144 0.074 Uiso 1 1 calc R U . . .
C03S C 0.63448(11) 0.2731(2) 0.88579(12) 0.0639(11) Uani 1 1 d . . . . .
H03S H 0.6297 0.2429 0.8693 0.077 Uiso 1 1 calc R U . . .
C03T C 0.55748(12) 0.8837(2) 0.69703(11) 0.0704(13) Uani 1 1 d . . . . .
C03U C 0.69582(12) 0.4499(3) 1.01015(12) 0.0791(14) Uani 1 1 d . . . . .
H03U H 0.6938 0.4144 1.0214 0.095 Uiso 1 1 calc R U . . .
C03V C 0.58676(16) 0.2538(2) 0.77871(12) 0.0846(17) Uani 1 1 d . . . . .
C03W C 0.46358(10) 0.5370(2) 0.51518(11) 0.0601(10) Uani 1 1 d . . . . .
H03G H 0.4697 0.5199 0.5010 0.072 Uiso 1 1 calc R U . . .
H03H H 0.4814 0.5528 0.5342 0.072 Uiso 1 1 calc R U . . .
C1 C 0.67592(13) 0.9664(3) 0.82080(14) 0.0806(15) Uani 1 1 d . U . . .
C03Y C 0.58914(13) 0.8395(2) 0.87350(14) 0.0756(15) Uani 1 1 d . . . . .
H03Y H 0.5867 0.8532 0.8900 0.091 Uiso 1 1 calc R U . . .
N03Z N 0.77474(12) 0.1742(3) 0.78536(14) 0.0977(16) Uani 1 1 d . . . . .
C040 C 0.78669(11) 0.6516(3) 0.81041(13) 0.0751(14) Uani 1 1 d . . . . .
C041 C 0.71862(12) 0.3088(3) 0.78908(14) 0.0761(14) Uani 1 1 d . . . . .
C042 C 0.62114(10) 0.6602(3) 0.64922(12) 0.0692(13) Uani 1 1 d . . . . .
C043 C 0.65367(10) 0.6738(2) 0.92919(10) 0.0586(10) Uani 1 1 d . . . . .
C044 C 0.56442(13) 0.9544(3) 0.71089(13) 0.0863(17) Uani 1 1 d . . . . .
C045 C 0.58371(15) 0.8861(2) 0.84994(17) 0.0864(17) Uani 1 1 d . . . . .
C046 C 0.71691(11) 0.4831(3) 0.67230(14) 0.0775(14) Uani 1 1 d . . . . .
C047 C 0.38031(13) 0.6471(3) 0.41949(11) 0.0799(15) Uani 1 1 d . . . . .
C048 C 0.71682(12) 0.4997(4) 1.02617(12) 0.0903(18) Uani 1 1 d . . . . .
C049 C 0.45991(12) 0.1826(2) 0.62968(16) 0.0793(15) Uani 1 1 d . . . . .
C04A C 0.79105(11) 0.1468(3) 0.78070(13) 0.0720(13) Uani 1 1 d . . . . .
C04B C 0.65564(12) 0.2540(2) 0.91599(13) 0.0743(13) Uani 1 1 d . . . . .
C04C C 0.47855(15) 0.9567(3) 0.55942(13) 0.0826(15) Uani 1 1 d . . . . .
C04D C 0.69855(15) 0.2510(3) 0.76930(17) 0.0949(19) Uani 1 1 d . . . . .
H04A H 0.6832 0.2685 0.7492 0.142 Uiso 1 1 calc R U . . .
H04B H 0.6895 0.2303 0.7799 0.142 Uiso 1 1 calc R U . . .
H04C H 0.7102 0.2175 0.7661 0.142 Uiso 1 1 calc R U . . .
C04E C 0.73395(13) 0.3378(3) 0.77352(15) 0.0863(16) Uani 1 1 d . . . . .
H04D H 0.7459 0.3029 0.7716 0.129 Uiso 1 1 calc R U . . .
H04E H 0.7466 0.3749 0.7859 0.129 Uiso 1 1 calc R U . . .
H04F H 0.7193 0.3541 0.7529 0.129 Uiso 1 1 calc R U . . .
C04F C 0.61713(11) 0.6009(3) 0.62870(11) 0.0712(13) Uani 1 1 d . . . . .
H04G H 0.6204 0.6159 0.6121 0.085 Uiso 1 1 calc R U . . .
H04H H 0.5966 0.5849 0.6189 0.085 Uiso 1 1 calc R U . . .
C04G C 0.66133(12) 0.2980(3) 0.93946(12) 0.0732(13) Uani 1 1 d . . . . .
H04I H 0.6750 0.2850 0.9601 0.088 Uiso 1 1 calc R U . . .
C04H C 0.68142(11) 0.6708(3) 0.95478(11) 0.0678(12) Uani 1 1 d . . . . .
C04I C 0.70306(11) 0.6154(3) 0.95986(12) 0.0760(14) Uani 1 1 d . . . . .
H04J H 0.6992 0.5999 0.9395 0.091 Uiso 1 1 calc R U . . .
H04K H 0.7232 0.6342 0.9713 0.091 Uiso 1 1 calc R U . . .
C04J C 0.42037(14) 0.3780(3) 0.53389(14) 0.0823(16) Uani 1 1 d . . . . .
H04L H 0.4106 0.3428 0.5376 0.099 Uiso 1 1 calc R U . . .
C04K C 0.63182(11) 0.7676(3) 0.68929(15) 0.0822(16) Uani 1 1 d . . . . .
H04M H 0.6363 0.8029 0.7037 0.099 Uiso 1 1 calc R U . . .
C04L C 0.71887(11) 0.5524(4) 1.00954(12) 0.0826(16) Uani 1 1 d . . . . .
H04N H 0.7324 0.5875 1.0204 0.099 Uiso 1 1 calc R U . . .
C04M C 0.64380(14) 0.7743(3) 0.94849(13) 0.0801(15) Uani 1 1 d . . . . .
H04O H 0.6306 0.8085 0.9467 0.096 Uiso 1 1 calc R U . . .
C04N C 0.58986(15) 0.1755(2) 0.64926(15) 0.0819(16) Uani 1 1 d . . . . .
C04O C 0.67197(16) 0.7757(3) 0.97349(15) 0.096(2) Uani 1 1 d . . . . .
C04P C 0.74128(16) 0.2800(4) 0.82164(16) 0.104(2) Uani 1 1 d . . . . .
H04P H 0.7538 0.2468 0.8196 0.156 Uiso 1 1 calc R U . . .
H04Q H 0.7308 0.2585 0.8305 0.156 Uiso 1 1 calc R U . . .
H04R H 0.7535 0.3165 0.8352 0.156 Uiso 1 1 calc R U . . .
C04Q C 0.69051(14) 0.7232(4) 0.97663(13) 0.092(2) Uani 1 1 d . . . . .
H04S H 0.7099 0.7226 0.9941 0.110 Uiso 1 1 calc R U . . .
C04R C 0.64040(12) 0.7123(3) 0.65352(15) 0.0852(17) Uani 1 1 d . . . . .
H04T H 0.6507 0.7095 0.6429 0.102 Uiso 1 1 calc R U . . .
C04S C 0.67125(16) 0.1855(3) 0.92298(17) 0.099(2) Uani 1 1 d . . . . .
C04T C 0.69284(12) 0.5369(3) 0.88793(13) 0.0756(15) Uani 1 1 d . . . . .
C04U C 0.64541(13) 0.7666(3) 0.67168(17) 0.0880(18) Uani 1 1 d . . . . .
C04V C 0.43235(13) 0.4341(3) 0.50047(13) 0.0800(15) Uani 1 1 d . . . . .
H04V H 0.4306 0.4374 0.4809 0.096 Uiso 1 1 calc R U . . .
C04W C 0.5735(2) 0.9573(3) 0.8504(2) 0.114(3) Uani 1 1 d . . . . .
C19 C 0.5734(3) 0.1860(3) 0.76220(18) 0.139(4) Uani 1 1 d . . . . .
C04Y C 0.72290(14) 0.5417(4) 0.65731(18) 0.099(2) Uani 1 1 d . . . . .
H04U H 0.7425 0.5369 0.6602 0.148 Uiso 1 1 calc R U . . .
H04W H 0.7219 0.5836 0.6668 0.148 Uiso 1 1 calc R U . . .
H04X H 0.7082 0.5425 0.6352 0.148 Uiso 1 1 calc R U . . .
C04Z C 0.73644(16) 0.4977(5) 1.06194(14) 0.112(3) Uani 1 1 d . . . . .
C050 C 0.66509(16) 0.8276(4) 0.6754(2) 0.111(2) Uani 1 1 d . . . . .
C051 C 0.79053(14) 0.7184(4) 0.79892(18) 0.104(2) Uani 1 1 d . . . . .
H05A H 0.8097 0.7196 0.8005 0.156 Uiso 1 1 calc R U . . .
H05B H 0.7895 0.7545 0.8115 0.156 Uiso 1 1 calc R U . . .
H05C H 0.7749 0.7245 0.7773 0.156 Uiso 1 1 calc R U . . .
C053 C 0.71917(14) 0.4161(4) 0.6582(2) 0.105(2) Uani 1 1 d . . . . .
H05D H 0.7051 0.4162 0.6359 0.158 Uiso 1 1 calc R U . . .
H05E H 0.7148 0.3787 0.6677 0.158 Uiso 1 1 calc R U . . .
H05F H 0.7391 0.4110 0.6621 0.158 Uiso 1 1 calc R U . . .
C054 C 0.56527(12) 0.5957(3) 0.80260(14) 0.0874(17) Uani 1 1 d D . . . .
H05G H 0.5567 0.6318 0.7873 0.131 Uiso 1 1 calc R U . . .
H05H H 0.5842 0.6104 0.8201 0.131 Uiso 1 1 calc R U . . .
H05I H 0.5520 0.5847 0.8099 0.131 Uiso 1 1 calc R U . . .
C055 C 0.72438(14) 0.5118(4) 0.91516(14) 0.0921(18) Uani 1 1 d . . . . .
H05J H 0.7241 0.5071 0.9343 0.138 Uiso 1 1 calc R U . . .
H05K H 0.7394 0.5446 0.9183 0.138 Uiso 1 1 calc R U . . .
H05L H 0.7289 0.4684 0.9096 0.138 Uiso 1 1 calc R U . . .
C056 C 0.78599(15) 0.5954(4) 0.78946(19) 0.108(2) Uani 1 1 d . . . . .
H05M H 0.7707 0.6049 0.7680 0.162 Uiso 1 1 calc R U . . .
H05N H 0.7817 0.5527 0.7959 0.162 Uiso 1 1 calc R U . . .
H05O H 0.8051 0.5926 0.7911 0.162 Uiso 1 1 calc R U . . .
C057 C 0.41743(16) 0.3826(3) 0.50523(14) 0.0939(19) Uani 1 1 d . . . . .
C058 C 0.73971(12) 0.4827(4) 0.70684(17) 0.102(2) Uani 1 1 d . . . . .
H05P H 0.7594 0.4855 0.7100 0.153 Uiso 1 1 calc R U . . .
H05Q H 0.7379 0.4412 0.7161 0.153 Uiso 1 1 calc R U . . .
H05R H 0.7364 0.5212 0.7167 0.153 Uiso 1 1 calc R U . . .
C059 C 0.81234(13) 0.6423(5) 0.84347(16) 0.109(2) Uani 1 1 d . . . . .
H05S H 0.8309 0.6458 0.8439 0.163 Uiso 1 1 calc R U . . .
H05T H 0.8110 0.5980 0.8511 0.163 Uiso 1 1 calc R U . . .
H05U H 0.8116 0.6771 0.8567 0.163 Uiso 1 1 calc R U . . .
C05A C 0.36176(16) 0.7112(4) 0.40827(12) 0.103(2) Uani 1 1 d . . . . .
H05V H 0.3503 0.7154 0.4184 0.155 Uiso 1 1 calc R U . . .
H05W H 0.3484 0.7090 0.3858 0.155 Uiso 1 1 calc R U . . .
H05X H 0.3747 0.7502 0.4135 0.155 Uiso 1 1 calc R U . . .
C22 C 0.5394(2) 1.0026(4) 0.6925(3) 0.168(5) Uani 1 1 d . U . . .
H22A H 0.5350 1.0042 0.6711 0.252 Uiso 1 1 calc R U . . .
H22B H 0.5450 1.0474 0.7016 0.252 Uiso 1 1 calc R U . . .
H22C H 0.5220 0.9874 0.6926 0.252 Uiso 1 1 calc R U . . .
C20 C 0.5907(2) 0.9830(4) 0.7108(3) 0.151(4) Uani 1 1 d . . . . .
H20A H 0.6077 0.9536 0.7227 0.227 Uiso 1 1 calc R U . . .
H20B H 0.5951 1.0278 0.7201 0.227 Uiso 1 1 calc R U . . .
H20C H 0.5863 0.9861 0.6895 0.227 Uiso 1 1 calc R U . . .
C05D C 0.36166(16) 0.5857(4) 0.41146(13) 0.104(2) Uani 1 1 d . . . . .
H05Y H 0.3743 0.5461 0.4200 0.157 Uiso 1 1 calc R U . . .
H H 0.3494 0.5815 0.3889 0.157 Uiso 1 1 calc R U . . .
HA H 0.3491 0.5892 0.4202 0.157 Uiso 1 1 calc R U . . .
C05E C 0.54787(17) 0.7409(4) 0.59107(17) 0.108(2) Uani 1 1 d . . . . .
H05Z H 0.5618 0.7127 0.5882 0.129 Uiso 1 1 calc R U . . .
C05F C 0.39776(18) 0.6444(4) 0.40296(13) 0.105(2) Uani 1 1 d . . . . .
H05 H 0.4118 0.6816 0.4101 0.158 Uiso 1 1 calc R U . . .
HB H 0.3842 0.6481 0.3806 0.158 Uiso 1 1 calc R U . . .
HC H 0.4084 0.6018 0.4077 0.158 Uiso 1 1 calc R U . . .
C05G C 0.6173(2) 0.1362(3) 0.6788(2) 0.118(3) Uani 1 1 d . . . . .
H1 H 0.6203 0.0924 0.6720 0.177 Uiso 1 1 calc R U . . .
HD H 0.6128 0.1299 0.6951 0.177 Uiso 1 1 calc R U . . .
HE H 0.6353 0.1630 0.6869 0.177 Uiso 1 1 calc R U . . .
C05H C 0.51990(16) 0.7456(4) 0.56102(15) 0.105(2) Uani 1 1 d . . . . .
H2 H 0.5063 0.7747 0.5631 0.158 Uiso 1 1 calc R U . . .
HF H 0.5113 0.7008 0.5545 0.158 Uiso 1 1 calc R U . . .
HG H 0.5236 0.7643 0.5455 0.158 Uiso 1 1 calc R U . . .
C05I C 0.68053(18) 0.8153(4) 0.6574(3) 0.146(4) Uani 1 1 d . . . . .
H3 H 0.6936 0.8531 0.6606 0.219 Uiso 1 1 calc R U . . .
HH H 0.6658 0.8111 0.6354 0.219 Uiso 1 1 calc R U . . .
HI H 0.6921 0.7740 0.6648 0.219 Uiso 1 1 calc R U . . .
C13 C 0.6616(2) 0.8521(5) 1.0061(2) 0.146(4) Uani 1 1 d . . . . .
H13A H 0.6575 0.8131 1.0150 0.219 Uiso 1 1 calc R U . . .
H13B H 0.6433 0.8673 0.9878 0.219 Uiso 1 1 calc R U . . .
H13C H 0.6697 0.8883 1.0214 0.219 Uiso 1 1 calc R U . . .
C3 C 0.70750(14) 0.9701(4) 0.8422(2) 0.128(3) Uani 1 1 d . U . . .
H3A H 0.7119 0.9614 0.8632 0.192 Uiso 1 1 calc R U . . .
H3B H 0.7145 1.0148 0.8412 0.192 Uiso 1 1 calc R U . . .
H3C H 0.7173 0.9364 0.8365 0.192 Uiso 1 1 calc R U . . .
C05L C 0.56931(13) 0.5411(3) 0.78959(14) 0.0851(15) Uani 1 1 d D . . . .
C05M C 0.4872(2) 0.9458(4) 0.5354(2) 0.135(3) Uani 1 1 d . . . . .
H4 H 0.5014 0.9091 0.5420 0.203 Uiso 1 1 calc R U . . .
HJ H 0.4960 0.9870 0.5331 0.203 Uiso 1 1 calc R U . . .
HK H 0.4697 0.9344 0.5155 0.203 Uiso 1 1 calc R U . . .
C05N C 0.68799(15) 0.8416(4) 0.7102(2) 0.125(3) Uani 1 1 d . . . . .
H5 H 0.7028 0.8061 0.7184 0.188 Uiso 1 1 calc R U . . .
HL H 0.6780 0.8426 0.7219 0.188 Uiso 1 1 calc R U . . .
HM H 0.6975 0.8849 0.7122 0.188 Uiso 1 1 calc R U . . .
C05O C 0.6832(2) 0.8335(5) 0.9971(2) 0.140(4) Uani 1 1 d . . . . .
C05Q C 0.4505(2) 1.0015(3) 0.5459(2) 0.128(3) Uani 1 1 d . . . . .
H6 H 0.4348 0.9814 0.5267 0.192 Uiso 1 1 calc R U . . .
HN H 0.4550 1.0464 0.5415 0.192 Uiso 1 1 calc R U . . .
HO H 0.4442 1.0048 0.5609 0.192 Uiso 1 1 calc R U . . .
C05R C 0.66782(16) 0.6591(4) 1.03016(15) 0.107(2) Uani 1 1 d . . . . .
C05S C 0.56273(18) 0.8060(5) 0.6056(2) 0.142(4) Uani 1 1 d . . . . .
H7 H 0.5673 0.8299 0.5917 0.213 Uiso 1 1 calc R U . . .
HP H 0.5809 0.7971 0.6252 0.213 Uiso 1 1 calc R U . . .
HQ H 0.5497 0.8336 0.6094 0.213 Uiso 1 1 calc R U . . .
C05T C 0.64999(16) 0.6212(4) 1.00352(15) 0.112(2) Uani 1 1 d . . . . .
H11 H 0.6611 0.5825 1.0030 0.168 Uiso 1 1 calc R U . . .
HR H 0.6437 0.6490 0.9852 0.168 Uiso 1 1 calc R U . . .
HS H 0.6327 0.6055 1.0037 0.168 Uiso 1 1 calc R U . . .
C8 C 0.4799(2) 0.1352(4) 0.6263(3) 0.088(4) Uani 0.624(18) 1 d . U P B 1
H8A H 0.4745 0.0889 0.6276 0.132 Uiso 0.624(18) 1 calc R U P B 1
H8B H 0.5003 0.1435 0.6428 0.132 Uiso 0.624(18) 1 calc R U P B 1
H8C H 0.4780 0.1423 0.6062 0.132 Uiso 0.624(18) 1 calc R U P B 1
C05V C 0.6641(3) 0.1467(4) 0.9440(3) 0.161(4) Uani 1 1 d . . . . .
H8 H 0.6710 0.1719 0.9632 0.242 Uiso 1 1 calc R U . . .
HT H 0.6740 0.1030 0.9488 0.242 Uiso 1 1 calc R U . . .
HU H 0.6429 0.1401 0.9336 0.242 Uiso 1 1 calc R U . . .
C21 C 0.5719(3) 0.9484(3) 0.74424(19) 0.140(4) Uani 1 1 d . . . . .
H21A H 0.5564 0.9231 0.7448 0.210 Uiso 1 1 calc R U . . .
H21B H 0.5734 0.9933 0.7528 0.210 Uiso 1 1 calc R U . . .
H21C H 0.5907 0.9250 0.7565 0.210 Uiso 1 1 calc R U . . .
C05X C 0.64424(19) 0.8878(4) 0.6601(3) 0.155(4) Uani 1 1 d . . . . .
H9 H 0.6558 0.9285 0.6633 0.233 Uiso 1 1 calc R U . . .
HV H 0.6321 0.8938 0.6693 0.233 Uiso 1 1 calc R U . . .
HW H 0.6315 0.8795 0.6378 0.233 Uiso 1 1 calc R U . . .
C05Y C 0.52571(17) 0.3747(4) 0.58298(16) 0.100(2) Uani 1 1 d . . . . .
H10 H 0.5464 0.3596 0.5973 0.120 Uiso 1 1 calc R U . . .
C26 C 0.5603(3) 0.9650(4) 0.8684(3) 0.154(4) Uani 1 1 d . U . . .
H26A H 0.5453 0.9302 0.8627 0.231 Uiso 1 1 calc R U . . .
H26B H 0.5511 1.0093 0.8645 0.231 Uiso 1 1 calc R U . . .
H26C H 0.5753 0.9607 0.8904 0.231 Uiso 1 1 calc R U . . .
N060 N 0.68220(18) 0.6903(5) 1.05285(17) 0.151(3) Uani 1 1 d . . . . .
C061 C 0.5050(2) 0.3167(4) 0.57621(19) 0.114(2) Uani 1 1 d . . . . .
H06A H 0.4850 0.3303 0.5607 0.172 Uiso 1 1 calc R U . . .
H06B H 0.5057 0.3034 0.5952 0.172 Uiso 1 1 calc R U . . .
H06C H 0.5109 0.2788 0.5683 0.172 Uiso 1 1 calc R U . . .
C062 C 0.5040(2) 0.9922(3) 0.58735(18) 0.120(3) Uani 1 1 d . . . . .
H06D H 0.4978 1.0058 0.6017 0.180 Uiso 1 1 calc R U . . .
H06E H 0.5098 1.0320 0.5804 0.180 Uiso 1 1 calc R U . . .
H06F H 0.5208 0.9616 0.5979 0.180 Uiso 1 1 calc R U . . .
C063 C 0.5992(2) 0.1747(4) 0.6272(2) 0.137(4) Uani 1 1 d . . . . .
H06G H 0.6200 0.1871 0.6375 0.205 Uiso 1 1 calc R U . . .
H06H H 0.5875 0.2068 0.6106 0.205 Uiso 1 1 calc R U . . .
H06I H 0.5965 0.1296 0.6184 0.205 Uiso 1 1 calc R U . . .
C064 C 0.54451(15) 0.5157(4) 0.75995(16) 0.101(2) Uani 1 1 d . . . . .
H06J H 0.5272 0.5440 0.7534 0.151 Uiso 1 1 calc R U . . .
H06K H 0.5400 0.4695 0.7627 0.151 Uiso 1 1 calc R U . . .
H06L H 0.5499 0.5167 0.7442 0.151 Uiso 1 1 calc R U . . .
C25 C 0.5908(3) 1.0062(4) 0.8480(3) 0.157(4) Uani 1 1 d . U . . .
H25A H 0.6110 1.0023 0.8654 0.236 Uiso 1 1 calc R U . . .
H25B H 0.5831 1.0507 0.8482 0.236 Uiso 1 1 calc R U . . .
H25C H 0.5904 1.0002 0.8285 0.236 Uiso 1 1 calc R U . . .
C066 C 0.5647(2) 0.1336(3) 0.6435(3) 0.150(4) Uani 1 1 d . . . . .
H06M H 0.5678 0.0876 0.6389 0.225 Uiso 1 1 calc R U . . .
H06N H 0.5467 0.1516 0.6258 0.225 Uiso 1 1 calc R U . . .
H06O H 0.5630 0.1337 0.6618 0.225 Uiso 1 1 calc R U . . .
C2 C 0.6751(2) 1.0002(4) 0.7914(2) 0.139(3) Uani 1 1 d . U . . .
H2A H 0.6832 0.9688 0.7828 0.209 Uiso 1 1 calc R U . . .
H2B H 0.6868 1.0414 0.7978 0.209 Uiso 1 1 calc R U . . .
H2C H 0.6547 1.0108 0.7756 0.209 Uiso 1 1 calc R U . . .
C17 C 0.3811(3) 0.2880(5) 0.4861(2) 0.169(5) Uani 1 1 d . U . . .
H17A H 0.3933 0.2517 0.4997 0.253 Uiso 1 1 calc R U . . .
H17B H 0.3650 0.2691 0.4669 0.253 Uiso 1 1 calc R U . . .
H17C H 0.3729 0.3139 0.4964 0.253 Uiso 1 1 calc R U . . .
C9 C 0.4628(3) 0.1680(5) 0.6600(3) 0.121(4) Uani 0.782(16) 1 d . U P B 1
H9A H 0.4525 0.2025 0.6645 0.181 Uiso 0.782(16) 1 calc R U P B 1
H9B H 0.4837 0.1680 0.6763 0.181 Uiso 0.782(16) 1 calc R U P B 1
H9C H 0.4543 0.1240 0.6592 0.181 Uiso 0.782(16) 1 calc R U P B 1
C06A C 0.3991(3) 0.3325(6) 0.4792(2) 0.181(6) Uani 1 1 d . . . . .
C06B C 0.70447(18) 0.1981(4) 0.9382(3) 0.155(4) Uani 1 1 d . . . . .
H06P H 0.7095 0.2008 0.9222 0.232 Uiso 1 1 calc R U . . .
H06Q H 0.7153 0.1612 0.9524 0.232 Uiso 1 1 calc R U . . .
H06R H 0.7097 0.2404 0.9498 0.232 Uiso 1 1 calc R U . . .
C4 C 0.65935(19) 1.0036(4) 0.8298(3) 0.132(3) Uani 1 1 d . U . . .
H4A H 0.6387 1.0037 0.8130 0.198 Uiso 1 1 calc R U . . .
H4B H 0.6667 1.0497 0.8344 0.198 Uiso 1 1 calc R U . . .
H4C H 0.6610 0.9834 0.8482 0.198 Uiso 1 1 calc R U . . .
C5 C 0.5853(6) 0.1324(5) 0.7854(4) 0.122(7) Uani 0.60(3) 1 d . U P C 1
H5A H 0.5841 0.1459 0.8033 0.183 Uiso 0.60(3) 1 calc R U P C 1
H5B H 0.6058 0.1242 0.7919 0.183 Uiso 0.60(3) 1 calc R U P C 1
H5C H 0.5739 0.0913 0.7764 0.183 Uiso 0.60(3) 1 calc R U P C 1
C18 C 0.4097(3) 0.3158(5) 0.4598(2) 0.167(4) Uani 1 1 d D U . . .
H18A H 0.4289 0.2941 0.4720 0.250 Uiso 1 1 calc R U . . .
H18B H 0.4117 0.3566 0.4502 0.250 Uiso 1 1 calc R U . . .
H18C H 0.3960 0.2850 0.4437 0.250 Uiso 1 1 calc R U . . .
C06F C 0.6608(2) 0.1445(4) 0.8944(2) 0.151(4) Uani 1 1 d . . . . .
H06S H 0.6395 0.1387 0.8839 0.227 Uiso 1 1 calc R U . . .
H06T H 0.6703 0.1005 0.9000 0.227 Uiso 1 1 calc R U . . .
H06U H 0.6657 0.1674 0.8805 0.227 Uiso 1 1 calc R U . . .
C10 C 0.7282(3) 0.5504(9) 1.0742(2) 0.094(6) Uani 0.58(3) 1 d . U P D 1
H10A H 0.7284 0.5927 1.0645 0.141 Uiso 0.58(3) 1 calc R U P D 1
H10B H 0.7420 0.5532 1.0966 0.141 Uiso 0.58(3) 1 calc R U P D 1
H10C H 0.7083 0.5421 1.0702 0.141 Uiso 0.58(3) 1 calc R U P D 1
C15 C 0.5710(5) 0.1820(6) 0.7321(3) 0.084(5) Uani 0.47(2) 1 d . U P C 1
H15A H 0.5906 0.1800 0.7350 0.126 Uiso 0.47(2) 1 calc R U P C 1
H15B H 0.5606 0.2216 0.7198 0.126 Uiso 0.47(2) 1 calc R U P C 1
H15C H 0.5600 0.1415 0.7212 0.126 Uiso 0.47(2) 1 calc R U P C 1
C11 C 0.7132(2) 0.8262(6) 1.0226(3) 0.172(5) Uani 1 1 d . U . . .
H11A H 0.7180 0.8631 1.0373 0.257 Uiso 1 1 calc R U . . .
H11B H 0.7265 0.8273 1.0147 0.257 Uiso 1 1 calc R U . . .
H11C H 0.7153 0.7834 1.0331 0.257 Uiso 1 1 calc R U . . .
C06J C 0.7348(3) 0.4247(9) 1.0739(3) 0.140(7) Uani 0.662(17) 1 d . . P D 1
H06V H 0.7149 0.4162 1.0693 0.210 Uiso 0.662(17) 1 calc R U P D 1
H06W H 0.7486 0.4220 1.0963 0.210 Uiso 0.662(17) 1 calc R U P D 1
H06X H 0.7401 0.3911 1.0635 0.210 Uiso 0.662(17) 1 calc R U P D 1
C06K C 0.76931(18) 0.5013(5) 1.0693(2) 0.087(4) Uani 0.646(18) 1 d . . P D 1
H06Y H 0.7735 0.4615 1.0608 0.131 Uiso 0.646(18) 1 calc R U P D 1
HX H 0.7829 0.5029 1.0917 0.131 Uiso 0.646(18) 1 calc R U P D 1
HY H 0.7718 0.5417 1.0598 0.131 Uiso 0.646(18) 1 calc R U P D 1
C06L C 0.6802(2) 0.8206(4) 0.9004(2) 0.145(4) Uani 1 1 d . . . . .
H06Z H 0.6656 0.8475 0.8829 0.217 Uiso 1 1 calc R U . . .
HZ H 0.6977 0.8478 0.9133 0.217 Uiso 1 1 calc R U . . .
H12 H 0.6719 0.8054 0.9127 0.217 Uiso 1 1 calc R U . . .
C7 C 0.4280(3) 0.1702(5) 0.6036(4) 0.084(6) Uani 0.49(2) 1 d . U P B 1
H7A H 0.4250 0.1879 0.5842 0.126 Uiso 0.49(2) 1 calc R U P B 1
H7B H 0.4146 0.1929 0.6086 0.126 Uiso 0.49(2) 1 calc R U P B 1
H7C H 0.4240 0.1219 0.6016 0.126 Uiso 0.49(2) 1 calc R U P B 1
C06O C 0.5224(2) 0.3998(4) 0.55307(19) 0.117(3) Uani 1 1 d . . . . .
H06 H 0.5340 0.3715 0.5475 0.176 Uiso 1 1 calc R U . . .
H13 H 0.5294 0.4462 0.5558 0.176 Uiso 1 1 calc R U . . .
H14 H 0.5017 0.3980 0.5366 0.176 Uiso 1 1 calc R U . . .
C24 C 0.68826(17) 0.7620(5) 0.8887(2) 0.132(3) Uani 1 1 d D U . . .
C27 C 0.5427(3) 0.9699(7) 0.8162(4) 0.210(7) Uani 1 1 d . . . . .
H27A H 0.5445 1.0114 0.8069 0.314 Uiso 1 1 calc R U . . .
H27B H 0.5260 0.9735 0.8191 0.314 Uiso 1 1 calc R U . . .
H27C H 0.5396 0.9321 0.8024 0.314 Uiso 1 1 calc R U . . .
C12 C 0.6834(3) 0.8990(5) 0.9780(3) 0.185(5) Uani 1 1 d . U . . .
H12A H 0.6690 0.8928 0.9559 0.277 Uiso 1 1 calc R U . . .
H12B H 0.7030 0.9047 0.9811 0.277 Uiso 1 1 calc R U . . .
H12C H 0.6783 0.9390 0.9855 0.277 Uiso 1 1 calc R U . . .
C6 C 0.5367(4) 0.1921(9) 0.7486(4) 0.170(8) Uani 0.68(2) 1 d . U P C 1
H6A H 0.5255 0.1742 0.7275 0.255 Uiso 0.68(2) 1 calc R U P C 1
H6B H 0.5314 0.2392 0.7485 0.255 Uiso 0.68(2) 1 calc R U P C 1
H6C H 0.5320 0.1662 0.7620 0.255 Uiso 0.68(2) 1 calc R U P C 1
C14 C 0.7151(2) 0.7411(6) 0.8927(5) 0.245(7) Uani 1 1 d D U . . .
H14A H 0.7137 0.6939 0.8867 0.367 Uiso 1 1 calc R U . . .
H14B H 0.7306 0.7463 0.9145 0.367 Uiso 1 1 calc R U . . .
H14C H 0.7198 0.7685 0.8798 0.367 Uiso 1 1 calc R U . . .
C16 C 0.3672(3) 0.3861(7) 0.4498(4) 0.237(7) Uani 1 1 d D U . . .
H16A H 0.3602 0.4144 0.4605 0.355 Uiso 1 1 calc R U . . .
H16B H 0.3513 0.3570 0.4350 0.355 Uiso 1 1 calc R U . . .
H16C H 0.3738 0.4145 0.4388 0.355 Uiso 1 1 calc R U . . .
C28 C 0.7510(6) 0.4488(11) 1.0738(5) 0.110(9) Uani 0.354(18) 1 d . U P D 2
H28A H 0.7435 0.4116 1.0590 0.165 Uiso 0.354(18) 1 calc R U P D 2
H28B H 0.7498 0.4367 1.0919 0.165 Uiso 0.354(18) 1 calc R U P D 2
H28C H 0.7714 0.4579 1.0802 0.165 Uiso 0.354(18) 1 calc R U P D 2
C29 C 0.7125(5) 0.5022(11) 1.0765(4) 0.088(7) Uani 0.338(17) 1 d . U P D 2
H29A H 0.6994 0.5409 1.0674 0.131 Uiso 0.338(17) 1 calc R U P D 2
H29B H 0.7241 0.5071 1.0991 0.131 Uiso 0.338(17) 1 calc R U P D 2
H29C H 0.7008 0.4611 1.0712 0.131 Uiso 0.338(17) 1 calc R U P D 2
C30 C 0.7481(6) 0.5749(8) 1.0770(4) 0.093(7) Uani 0.42(3) 1 d . U P D 2
H30A H 0.7581 0.5959 1.0675 0.139 Uiso 0.42(3) 1 calc R U P D 2
H30B H 0.7616 0.5713 1.0994 0.139 Uiso 0.42(3) 1 calc R U P D 2
H30C H 0.7312 0.6024 1.0729 0.139 Uiso 0.42(3) 1 calc R U P D 2
C31 C 0.5601(9) 0.1435(13) 0.7742(6) 0.120(10) Uani 0.40(3) 1 d . U P C 2
H31A H 0.5482 0.1094 0.7588 0.180 Uiso 0.40(3) 1 calc R U P C 2
H31B H 0.5476 0.1703 0.7790 0.180 Uiso 0.40(3) 1 calc R U P C 2
H31C H 0.5755 0.1215 0.7930 0.180 Uiso 0.40(3) 1 calc R U P C 2
C32 C 0.5498(6) 0.1968(10) 0.7275(4) 0.087(8) Uani 0.32(2) 1 d . U P C 2
H32A H 0.5440 0.1533 0.7170 0.130 Uiso 0.32(2) 1 calc R U P C 2
H32B H 0.5579 0.2250 0.7179 0.130 Uiso 0.32(2) 1 calc R U P C 2
H32C H 0.5326 0.2188 0.7258 0.130 Uiso 0.32(2) 1 calc R U P C 2
C33 C 0.5995(5) 0.1513(8) 0.7589(5) 0.150(9) Uani 0.53(2) 1 d . U P C 2
H33A H 0.6167 0.1434 0.7795 0.226 Uiso 0.53(2) 1 calc R U P C 2
H33B H 0.6048 0.1812 0.7473 0.226 Uiso 0.53(2) 1 calc R U P C 2
H33C H 0.5925 0.1085 0.7479 0.226 Uiso 0.53(2) 1 calc R U P C 2
C34 C 0.4324(5) 0.1801(9) 0.6324(6) 0.137(9) Uani 0.51(2) 1 d . U P B 2
H34A H 0.4186 0.2152 0.6194 0.206 Uiso 0.51(2) 1 calc R U P B 2
H34B H 0.4382 0.1875 0.6540 0.206 Uiso 0.51(2) 1 calc R U P B 2
H34C H 0.4230 0.1362 0.6256 0.206 Uiso 0.51(2) 1 calc R U P B 2
C37 C 0.4845(5) 0.1333(10) 0.6515(7) 0.069(8) Uani 0.218(16) 1 d . U P B 2
H37A H 0.4910 0.1442 0.6730 0.104 Uiso 0.218(16) 1 calc R U P B 2
H37B H 0.5011 0.1372 0.6483 0.104 Uiso 0.218(16) 1 calc R U P B 2
H37C H 0.4769 0.0873 0.6470 0.104 Uiso 0.218(16) 1 calc R U P B 2
C36 C 0.4431(8) 0.1599(12) 0.5931(7) 0.149(11) Uani 0.376(18) 1 d . U P B 2
H36A H 0.4328 0.1173 0.5904 0.224 Uiso 0.376(18) 1 calc R U P B 2
H36B H 0.4576 0.1544 0.5869 0.224 Uiso 0.376(18) 1 calc R U P B 2
H36C H 0.4289 0.1945 0.5803 0.224 Uiso 0.376(18) 1 calc R U P B 2
Ti2A Ti 0.50780(12) 0.5091(6) 0.6178(5) 0.054(3) Uani 0.39(3) 1 d . . P A 2
Ti3A Ti 0.5397(3) 0.6374(7) 0.6383(7) 0.067(3) Uani 0.26(4) 1 d . . P A 2
C35 C 0.57929(11) 0.8365(2) 0.70620(11) 0.0670(12) Uani 1 1 d . . . . .
H35 H 0.5989 0.8485 0.7211 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti8 Ti7 3.2213(10) . ?
Ti8 O29 2.093(3) 2_656 ?
Ti8 O30 2.111(2) 2_656 ?
Ti8 O8 1.837(3) . ?
Ti8 O7 1.873(2) . ?
Ti8 O6 2.110(3) . ?
Ti8 O5 1.801(3) . ?
Ti4 Ti3 3.179(3) . ?
Ti4 O19 2.132(2) . ?
Ti4 O18 2.108(3) . ?
Ti4 O20 1.841(3) . ?
Ti4 O22 1.859(3) . ?
Ti4 O00S 1.805(3) . ?
Ti4 O21 2.086(3) . ?
Ti4 Ti3A 3.166(14) . ?
Ti1 Ti2 3.254(5) . ?
Ti1 O28 2.127(2) . ?
Ti1 O33 1.839(3) . ?
Ti1 O25 1.858(3) . ?
Ti1 O31 2.114(2) . ?
Ti1 O26 2.108(3) . ?
Ti1 O32 1.790(2) . ?
Ti1 Ti2A 3.050(8) . ?
Ti5 Ti6 3.1340(10) . ?
Ti5 O16 2.112(3) . ?
Ti5 O17 2.107(2) . ?
Ti5 O13 2.086(3) . ?
Ti5 O11 1.787(3) . ?
Ti5 O10 1.873(3) . ?
Ti5 O12 1.827(3) . ?
Ti7 Ti6 3.0461(10) . ?
Ti7 O7 2.117(3) . ?
Ti7 O10 1.953(2) . ?
Ti7 O6 2.006(3) . ?
Ti7 O9 1.834(3) . ?
Ti7 O4 1.766(3) . ?
Ti7 O2 2.190(4) . ?
Ti3 Ti2 3.099(5) . ?
Ti3 Cl09 2.624(6) . ?
Ti3 O22 2.109(4) . ?
Ti3 O25 1.961(5) . ?
Ti3 O21 1.991(5) . ?
Ti3 O24 1.893(6) . ?
Ti3 O23 1.767(4) . ?
Ti6 O13 2.004(3) . ?
Ti6 O7 1.893(2) . ?
Ti6 O10 2.018(3) . ?
Ti6 O14 1.720(4) . ?
Ti6 O15 2.122(4) . ?
Ti6 O1 1.910(4) . ?
Ti2 Cl09 2.584(6) . ?
Ti2 O22 1.995(4) . ?
Ti2 O25 2.201(6) . ?
Ti2 O26 1.998(4) . ?
Ti2 O27 1.866(6) . ?
Ti2 O017 1.724(8) . ?
Cl09 Ti2A 2.915(19) . ?
Cl09 Ti3A 2.92(3) . ?
O19 C014 1.245(4) . ?
O18 C019 1.242(4) . ?
O29 Ti8 2.093(3) 2_656 ?
O29 C015 1.258(4) . ?
O30 Ti8 2.112(2) 2_656 ?
O30 C016 1.258(4) . ?
O20 C01B 1.364(4) . ?
O16 C014 1.251(4) . ?
O17 C019 1.255(5) . ?
O8 C01Z 1.362(5) . ?
O28 C015 1.239(4) . ?
O33 C01A 1.358(5) . ?
O13 C01F 1.376(5) . ?
O22 Ti2A 1.868(7) . ?
O22 Ti3A 2.065(15) . ?
O25 Ti2A 1.930(12) . ?
O25 Ti3A 1.890(14) . ?
O31 C016 1.251(4) . ?
O11 C02A 1.356(5) . ?
O12 C02I 1.361(5) . ?
O00S C023 1.362(5) . ?
O26 C02M 1.391(5) . ?
O26 Ti2A 2.050(10) . ?
O32 C01O 1.357(5) . ?
O6 C043 1.385(5) . ?
O21 C031 1.379(5) . ?
O21 Ti3A 2.072(15) . ?
O5 C03L 1.368(5) . ?
O9 C02V 1.382(5) . ?
O24 C02U 1.385(5) . ?
O24 Ti3A 1.60(3) . ?
O4 C24 1.397(7) . ?
O27 C03G 1.417(5) . ?
O27 Ti2A 1.598(12) . ?
O23 C05E 1.424(7) . ?
O23 Ti3A 1.97(3) . ?
O14 C03A 1.347(5) . ?
C014 C019 1.537(5) . ?
C015 C016 1.531(5) . ?
O017 C05Y 1.416(7) . ?
O017 Ti2A 2.18(2) . ?
O2 C04T 1.176(7) . ?
C01A C01S 1.395(6) . ?
C01A C01Y 1.410(6) . ?
C01B C01H 1.410(5) . ?
C01B C01J 1.385(6) . ?
C01C C01F 1.394(6) . ?
C01C C01Q 1.518(6) . ?
C01C C039 1.410(6) . ?
C01D C01V 1.500(6) . ?
C01D C023 1.399(6) . ?
C01D C036 1.409(6) . ?
O15 C05L 1.244(7) . ?
C01F C02L 1.408(6) . ?
C01G C021 1.411(6) . ?
C01G C02A 1.390(7) . ?
C01G C02F 1.513(7) . ?
C01H C01V 1.518(6) . ?
C01H C02B 1.393(6) . ?
C01I C01Q 1.517(6) . ?
C01I C033 1.376(6) . ?
C01I C03A 1.397(6) . ?
C01J C01R 1.384(6) . ?
C01J C01X 1.532(6) . ?
C01K C029 1.507(6) . ?
C01K C23 1.382(6) . ?
C01K C03A 1.374(6) . ?
C01L C01X 1.509(6) . ?
C01L C028 1.395(6) . ?
C01L C03G 1.397(7) . ?
C01M H01A 0.9900 . ?
C01M H01B 0.9900 . ?
C01M C01N 1.520(6) . ?
C01M C01T 1.528(6) . ?
C01N C02V 1.406(6) . ?
C01N C03N 1.386(6) . ?
C01O C01U 1.381(6) . ?
C01O C02N 1.396(6) . ?
C01P C02A 1.395(6) . ?
C01P C02K 1.399(6) . ?
C01P C03E 1.515(7) . ?
C01Q H01C 0.9900 . ?
C01Q H01D 0.9900 . ?
C01R H01R 0.9500 . ?
C01R C022 1.396(6) . ?
C01S C02R 1.538(6) . ?
C01S C03R 1.371(6) . ?
C01T C02I 1.404(6) . ?
C01T C02J 1.377(6) . ?
C01U C02S 1.507(6) . ?
C01U C02X 1.408(6) . ?
C01V H01E 0.9900 . ?
C01V H01F 0.9900 . ?
C01W C021 1.384(7) . ?
C01W C02K 1.387(7) . ?
C01W C040 1.561(6) . ?
C01X H01G 0.9900 . ?
C01X H01H 0.9900 . ?
C01Y C02S 1.519(6) . ?
C01Y C02W 1.393(6) . ?
C01Z C02C 1.400(6) . ?
C01Z C034 1.405(6) . ?
C020 C02P 1.383(6) . ?
C020 C02R 1.496(6) . ?
C020 C02U 1.413(6) . ?
C021 H021 0.9500 . ?
C022 C02B 1.387(7) . ?
C022 C04N 1.535(6) . ?
C023 C02Z 1.387(7) . ?
C024 C036 1.416(7) . ?
C024 C03J 1.388(8) . ?
C024 C046 1.544(6) . ?
C025 C02V 1.402(6) . ?
C025 C03P 1.520(7) . ?
C025 C03Y 1.364(6) . ?
C026 C02O 1.500(7) . ?
C026 C03L 1.392(7) . ?
C026 C03U 1.404(7) . ?
C027 C02I 1.408(6) . ?
C027 C030 1.403(6) . ?
C027 C03E 1.523(6) . ?
C028 H028 0.9500 . ?
C028 C032 1.392(7) . ?
C029 H02A 0.9900 . ?
C029 H02B 0.9900 . ?
C029 C034 1.498(6) . ?
C02B H02C 0.9500 . ?
C02C C02O 1.527(6) . ?
C02C C04G 1.399(7) . ?
C02D C02J 1.393(6) . ?
C02D C030 1.386(7) . ?
C02D C1 1.543(6) . ?
O1 C04T 1.258(6) . ?
C02F H02F 0.90(6) . ?
C02F C02L 1.530(6) . ?
C02G C02Y 1.516(6) . ?
C02G C03G 1.401(6) . ?
C02G C03K 1.382(6) . ?
C02H C02U 1.395(6) . ?
C02H C03D 1.500(7) . ?
C02H C35 1.386(6) . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02L C02T 1.391(6) . ?
C02M C03B 1.394(6) . ?
C02M C03M 1.404(6) . ?
C02N C03I 1.366(6) . ?
C02N C03W 1.536(6) . ?
C02O H02D 0.9900 . ?
C02O H02E 0.9900 . ?
C02P H02P 0.9500 . ?
C02P C03T 1.409(7) . ?
C02Q C02X 1.399(7) . ?
C02Q C03I 1.399(7) . ?
C02Q C047 1.553(6) . ?
C02R H02G 0.9900 . ?
C02R H02H 0.9900 . ?
C02S H02I 0.9900 . ?
C02S H02L 0.9900 . ?
C02T H02T 0.9500 . ?
C02T C037 1.394(7) . ?
C02W H02W 0.9500 . ?
C02W C03F 1.402(7) . ?
C02X H02X 0.9500 . ?
C02Y H02M 0.9900 . ?
C02Y H02N 0.9900 . ?
C02Y C03B 1.494(6) . ?
C02Z C03J 1.412(6) . ?
C02Z C04F 1.527(7) . ?
C030 H030 0.9500 . ?
C031 C03H 1.410(7) . ?
C031 C042 1.412(7) . ?
C032 C03K 1.380(7) . ?
C032 C049 1.526(6) . ?
C033 H033 0.9500 . ?
C033 C03V 1.383(8) . ?
C034 C03S 1.391(6) . ?
C035 C03P 1.492(7) . ?
C035 C043 1.420(7) . ?
C035 C04M 1.402(6) . ?
C036 H036 0.9500 . ?
C037 C039 1.381(7) . ?
C037 C041 1.544(6) . ?
C23 H23 0.9500 . ?
C23 C03V 1.387(7) . ?
C039 H039 0.9500 . ?
C03B C04J 1.414(6) . ?
C03D H03A 0.9900 . ?
C03D H03B 0.9900 . ?
C03D C03H 1.511(7) . ?
C03E H03C 0.9900 . ?
C03E H03D 0.9900 . ?
C03F C03R 1.388(7) . ?
C03F C04C 1.543(6) . ?
C03H C04K 1.397(6) . ?
C03I H03I 0.9500 . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03L C03O 1.391(7) . ?
C03M C03W 1.504(6) . ?
C03M C04V 1.395(7) . ?
C03N H03N 0.9500 . ?
C03N C045 1.378(8) . ?
C03O C04I 1.519(8) . ?
C03O C04L 1.386(7) . ?
C03P H03E 0.9900 . ?
C03P H03F 0.9900 . ?
C03Q H03L 0.9800 . ?
C03Q H03M 0.9800 . ?
C03Q H03O 0.9800 . ?
C03Q C04A 1.444(6) . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03S C04B 1.402(7) . ?
C03T C044 1.533(7) . ?
C03T C35 1.376(7) . ?
C03U H03U 0.9500 . ?
C03U C048 1.398(9) . ?
C03V C19 1.555(8) . ?
C03W H03G 0.9900 . ?
C03W H03H 0.9900 . ?
C1 C3 1.455(9) . ?
C1 C2 1.614(11) . ?
C1 C4 1.398(9) . ?
C03Y H03Y 0.9500 . ?
C03Y C045 1.419(8) . ?
N03Z C04A 1.150(6) . ?
C040 C051 1.511(9) . ?
C040 C056 1.531(9) . ?
C040 C059 1.526(9) . ?
C041 C04D 1.537(9) . ?
C041 C04E 1.514(8) . ?
C041 C04P 1.562(9) . ?
C042 C04F 1.514(8) . ?
C042 C04R 1.397(7) . ?
C043 C04H 1.371(7) . ?
C044 C22 1.508(10) . ?
C044 C20 1.514(12) . ?
C044 C21 1.525(10) . ?
C045 C04W 1.525(7) . ?
C046 C04Y 1.516(9) . ?
C046 C053 1.549(8) . ?
C046 C058 1.526(9) . ?
C047 C05A 1.534(9) . ?
C047 C05D 1.495(9) . ?
C047 C05F 1.542(9) . ?
C048 C04L 1.386(9) . ?
C048 C04Z 1.552(8) . ?
C049 C8 1.502(10) . ?
C049 C9 1.490(13) . ?
C049 C7 1.538(13) . ?
C049 C34 1.542(19) . ?
C049 C37 1.55(2) . ?
C049 C36 1.65(3) . ?
C04B C04G 1.379(8) . ?
C04B C04S 1.542(7) . ?
C04C C05M 1.524(10) . ?
C04C C05Q 1.560(10) . ?
C04C C062 1.534(9) . ?
C04D H04A 0.9800 . ?
C04D H04B 0.9800 . ?
C04D H04C 0.9800 . ?
C04E H04D 0.9800 . ?
C04E H04E 0.9800 . ?
C04E H04F 0.9800 . ?
C04F H04G 0.9900 . ?
C04F H04H 0.9900 . ?
C04G H04I 0.9500 . ?
C04H C04I 1.519(8) . ?
C04H C04Q 1.413(7) . ?
C04I H04J 0.9900 . ?
C04I H04K 0.9900 . ?
C04J H04L 0.9500 . ?
C04J C057 1.379(8) . ?
C04K H04M 0.9500 . ?
C04K C04U 1.412(9) . ?
C04L H04N 0.9500 . ?
C04M H04O 0.9500 . ?
C04M C04O 1.372(9) . ?
C04N C05G 1.649(10) . ?
C04N C063 1.440(9) . ?
C04N C066 1.473(9) . ?
C04O C04Q 1.392(10) . ?
C04O C05O 1.540(8) . ?
C04P H04P 0.9800 . ?
C04P H04Q 0.9800 . ?
C04P H04R 0.9800 . ?
C04Q H04S 0.9500 . ?
C04R H04T 0.9500 . ?
C04R C04U 1.354(10) . ?
C04S C05V 1.515(13) . ?
C04S C06B 1.541(11) . ?
C04S C06F 1.497(11) . ?
C04T C055 1.603(9) . ?
C04U C050 1.552(8) . ?
C04V H04V 0.9500 . ?
C04V C057 1.396(8) . ?
C04W C26 1.420(10) . ?
C04W C25 1.389(11) . ?
C04W C27 1.678(17) . ?
C19 C5 1.466(17) . ?
C19 C15 1.465(14) . ?
C19 C6 1.71(2) . ?
C19 C31 1.43(3) . ?
C19 C32 1.56(2) . ?
C19 C33 1.64(2) . ?
C04Y H04U 0.9800 . ?
C04Y H04W 0.9800 . ?
C04Y H04X 0.9800 . ?
C04Z C10 1.404(13) . ?
C04Z C06J 1.597(18) . ?
C04Z C06K 1.593(13) . ?
C04Z C28 1.20(2) . ?
C04Z C29 1.78(2) . ?
C04Z C30 1.686(18) . ?
C050 C05I 1.532(12) . ?
C050 C05N 1.563(12) . ?
C050 C05X 1.545(11) . ?
C051 H05A 0.9800 . ?
C051 H05B 0.9800 . ?
C051 H05C 0.9800 . ?
C053 H05D 0.9800 . ?
C053 H05E 0.9800 . ?
C053 H05F 0.9800 . ?
C054 H05G 0.9800 . ?
C054 H05H 0.9800 . ?
C054 H05I 0.9800 . ?
C054 C05L 1.348(7) . ?
C055 H05J 0.9800 . ?
C055 H05K 0.9800 . ?
C055 H05L 0.9800 . ?
C056 H05M 0.9800 . ?
C056 H05N 0.9800 . ?
C056 H05O 0.9800 . ?
C057 C06A 1.535(8) . ?
C058 H05P 0.9800 . ?
C058 H05Q 0.9800 . ?
C058 H05R 0.9800 . ?
C059 H05S 0.9800 . ?
C059 H05T 0.9800 . ?
C059 H05U 0.9800 . ?
C05A H05V 0.9800 . ?
C05A H05W 0.9800 . ?
C05A H05X 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C05D H05Y 0.9800 . ?
C05D H 0.9800 . ?
C05D HA 0.9800 . ?
C05E H05Z 1.0000 . ?
C05E C05H 1.480(10) . ?
C05E C05S 1.501(12) . ?
C05F H05 0.9800 . ?
C05F HB 0.9800 . ?
C05F HC 0.9800 . ?
C05G H1 0.9800 . ?
C05G HD 0.9800 . ?
C05G HE 0.9800 . ?
C05H H2 0.9800 . ?
C05H HF 0.9800 . ?
C05H HG 0.9800 . ?
C05I H3 0.9800 . ?
C05I HH 0.9800 . ?
C05I HI 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C05O 1.489(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C05L C064 1.482(9) . ?
C05M H4 0.9800 . ?
C05M HJ 0.9800 . ?
C05M HK 0.9800 . ?
C05N H5 0.9800 . ?
C05N HL 0.9800 . ?
C05N HM 0.9800 . ?
C05O C11 1.449(15) . ?
C05O C12 1.630(15) . ?
C05Q H6 0.9800 . ?
C05Q HN 0.9800 . ?
C05Q HO 0.9800 . ?
C05R C05T 1.402(9) . ?
C05R N060 1.175(9) . ?
C05S H7 0.9800 . ?
C05S HP 0.9800 . ?
C05S HQ 0.9800 . ?
C05T H11 0.9800 . ?
C05T HR 0.9800 . ?
C05T HS 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C05V H8 0.9800 . ?
C05V HT 0.9800 . ?
C05V HU 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C05X H9 0.9800 . ?
C05X HV 0.9800 . ?
C05X HW 0.9800 . ?
C05Y H10 1.0000 . ?
C05Y C061 1.510(10) . ?
C05Y C06O 1.516(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C061 H06A 0.9800 . ?
C061 H06B 0.9800 . ?
C061 H06C 0.9800 . ?
C062 H06D 0.9800 . ?
C062 H06E 0.9800 . ?
C062 H06F 0.9800 . ?
C063 H06G 0.9800 . ?
C063 H06H 0.9800 . ?
C063 H06I 0.9800 . ?
C064 H06J 0.9800 . ?
C064 H06K 0.9800 . ?
C064 H06L 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C066 H06M 0.9800 . ?
C066 H06N 0.9800 . ?
C066 H06O 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C06A 1.478(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C06A C18 1.403(12) . ?
C06A C16 1.901(19) . ?
C06B H06P 0.9800 . ?
C06B H06Q 0.9800 . ?
C06B H06R 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C06F H06S 0.9800 . ?
C06F H06T 0.9800 . ?
C06F H06U 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C06J H06V 0.9800 . ?
C06J H06W 0.9800 . ?
C06J H06X 0.9800 . ?
C06K H06Y 0.9800 . ?
C06K HX 0.9800 . ?
C06K HY 0.9800 . ?
C06L H06Z 0.9800 . ?
C06L HZ 0.9800 . ?
C06L H12 0.9800 . ?
C06L C24 1.472(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C06O H06 0.9800 . ?
C06O H13 0.9800 . ?
C06O H14 0.9800 . ?
C24 C14 1.401(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Ti2A Ti3A 2.946(16) . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O29 Ti8 Ti7 88.37(7) 2_656 . ?
O29 Ti8 O30 77.23(9) 2_656 2_656 ?
O29 Ti8 O6 92.27(11) 2_656 . ?
O30 Ti8 Ti7 119.47(8) 2_656 . ?
O8 Ti8 Ti7 142.20(8) . . ?
O8 Ti8 O29 87.61(11) . 2_656 ?
O8 Ti8 O30 96.15(11) . 2_656 ?
O8 Ti8 O7 103.46(11) . . ?
O8 Ti8 O6 179.56(11) . . ?
O7 Ti8 Ti7 38.79(8) . . ?
O7 Ti8 O29 87.34(10) . 2_656 ?
O7 Ti8 O30 154.49(11) . 2_656 ?
O7 Ti8 O6 76.12(10) . . ?
O6 Ti8 Ti7 37.37(7) . . ?
O6 Ti8 O30 84.23(10) . 2_656 ?
O5 Ti8 Ti7 99.68(10) . . ?
O5 Ti8 O29 165.87(11) . 2_656 ?
O5 Ti8 O30 88.68(11) . 2_656 ?
O5 Ti8 O8 92.91(13) . . ?
O5 Ti8 O7 106.22(12) . . ?
O5 Ti8 O6 87.31(13) . . ?
O19 Ti4 Ti3 87.74(12) . . ?
O19 Ti4 Ti3A 81.6(7) . . ?
O18 Ti4 Ti3 118.25(11) . . ?
O18 Ti4 O19 76.69(9) . . ?
O18 Ti4 Ti3A 117.8(2) . . ?
O20 Ti4 Ti3 143.73(11) . . ?
O20 Ti4 O19 84.82(10) . . ?
O20 Ti4 O18 94.41(11) . . ?
O20 Ti4 O22 104.71(12) . . ?
O20 Ti4 O21 176.32(11) . . ?
O20 Ti4 Ti3A 140.6(5) . . ?
O22 Ti4 Ti3 39.53(11) . . ?
O22 Ti4 O19 88.47(10) . . ?
O22 Ti4 O18 154.67(12) . . ?
O22 Ti4 O21 77.08(11) . . ?
O22 Ti4 Ti3A 38.5(3) . . ?
O00S Ti4 Ti3 103.01(13) . . ?
O00S Ti4 O19 164.20(11) . . ?
O00S Ti4 O18 87.94(11) . . ?
O00S Ti4 O20 92.83(12) . . ?
O00S Ti4 O22 107.21(12) . . ?
O00S Ti4 O21 89.68(13) . . ?
O00S Ti4 Ti3A 109.4(7) . . ?
O21 Ti4 Ti3 37.69(10) . . ?
O21 Ti4 O19 92.04(11) . . ?
O21 Ti4 O18 82.97(11) . . ?
O21 Ti4 Ti3A 40.2(4) . . ?
O28 Ti1 Ti2 86.28(14) . . ?
O28 Ti1 Ti2A 78.3(5) . . ?
O33 Ti1 Ti2 145.88(11) . . ?
O33 Ti1 O28 85.09(11) . . ?
O33 Ti1 O25 105.99(12) . . ?
O33 Ti1 O31 93.16(11) . . ?
O33 Ti1 O26 176.28(12) . . ?
O33 Ti1 Ti2A 139.6(4) . . ?
O25 Ti1 Ti2 40.47(10) . . ?
O25 Ti1 O28 86.51(10) . . ?
O25 Ti1 O31 153.34(11) . . ?
O25 Ti1 O26 76.63(11) . . ?
O25 Ti1 Ti2A 37.2(2) . . ?
O31 Ti1 Ti2 116.75(9) . . ?
O31 Ti1 O28 76.65(9) . . ?
O31 Ti1 Ti2A 117.76(12) . . ?
O26 Ti1 Ti2 36.39(10) . . ?
O26 Ti1 O28 92.49(11) . . ?
O26 Ti1 O31 83.52(10) . . ?
O26 Ti1 Ti2A 42.1(4) . . ?
O32 Ti1 Ti2 102.71(15) . . ?
O32 Ti1 O28 167.06(11) . . ?
O32 Ti1 O33 92.22(12) . . ?
O32 Ti1 O25 106.38(12) . . ?
O32 Ti1 O31 90.89(11) . . ?
O32 Ti1 O26 89.52(12) . . ?
O32 Ti1 Ti2A 111.3(5) . . ?
O16 Ti5 Ti6 85.19(7) . . ?
O17 Ti5 Ti6 119.12(8) . . ?
O17 Ti5 O16 77.16(9) . . ?
O13 Ti5 Ti6 39.04(7) . . ?
O13 Ti5 O16 89.14(11) . . ?
O13 Ti5 O17 82.44(10) . . ?
O11 Ti5 Ti6 105.93(10) . . ?
O11 Ti5 O16 163.74(11) . . ?
O11 Ti5 O17 86.96(11) . . ?
O11 Ti5 O13 92.26(13) . . ?
O11 Ti5 O10 102.41(12) . . ?
O11 Ti5 O12 93.02(13) . . ?
O10 Ti5 Ti6 37.95(8) . . ?
O10 Ti5 O16 93.65(11) . . ?
O10 Ti5 O17 156.73(12) . . ?
O10 Ti5 O13 76.02(11) . . ?
O12 Ti5 Ti6 140.08(9) . . ?
O12 Ti5 O16 85.33(12) . . ?
O12 Ti5 O17 96.23(12) . . ?
O12 Ti5 O13 174.47(12) . . ?
O12 Ti5 O10 104.37(12) . . ?
Ti6 Ti7 Ti8 70.43(2) . . ?
O7 Ti7 Ti8 33.67(6) . . ?
O7 Ti7 Ti6 37.89(6) . . ?
O7 Ti7 O2 81.26(13) . . ?
O10 Ti7 Ti8 109.06(9) . . ?
O10 Ti7 Ti6 40.70(8) . . ?
O10 Ti7 O7 75.39(10) . . ?
O10 Ti7 O6 148.64(12) . . ?
O10 Ti7 O2 86.80(13) . . ?
O6 Ti7 Ti8 39.67(8) . . ?
O6 Ti7 Ti6 108.69(8) . . ?
O6 Ti7 O7 73.29(10) . . ?
O6 Ti7 O2 86.94(13) . . ?
O9 Ti7 Ti8 99.73(9) . . ?
O9 Ti7 Ti6 113.04(9) . . ?
O9 Ti7 O7 103.00(12) . . ?
O9 Ti7 O10 94.32(12) . . ?
O9 Ti7 O6 94.19(12) . . ?
O9 Ti7 O2 175.74(15) . . ?
O4 Ti7 Ti8 138.48(12) . . ?
O4 Ti7 Ti6 136.90(11) . . ?
O4 Ti7 O7 161.58(15) . . ?
O4 Ti7 O10 108.35(13) . . ?
O4 Ti7 O6 100.93(14) . . ?
O4 Ti7 O9 94.78(15) . . ?
O4 Ti7 O2 80.97(16) . . ?
O2 Ti7 Ti8 83.76(11) . . ?
O2 Ti7 Ti6 70.36(11) . . ?
Ti2 Ti3 Ti4 71.54(9) . . ?
Cl09 Ti3 Ti4 85.41(13) . . ?
Cl09 Ti3 Ti2 52.89(17) . . ?
O22 Ti3 Ti4 34.15(9) . . ?
O22 Ti3 Ti2 39.60(11) . . ?
O22 Ti3 Cl09 74.84(16) . . ?
O25 Ti3 Ti4 110.00(14) . . ?
O25 Ti3 Ti2 44.93(16) . . ?
O25 Ti3 Cl09 78.52(17) . . ?
O25 Ti3 O22 76.04(15) . . ?
O25 Ti3 O21 149.84(19) . . ?
O21 Ti3 Ti4 39.85(9) . . ?
O21 Ti3 Ti2 108.22(19) . . ?
O21 Ti3 Cl09 95.2(2) . . ?
O21 Ti3 O22 73.85(15) . . ?
O24 Ti3 Ti4 99.93(16) . . ?
O24 Ti3 Ti2 121.6(3) . . ?
O24 Ti3 Cl09 170.8(2) . . ?
O24 Ti3 O22 105.4(2) . . ?
O24 Ti3 O25 92.6(3) . . ?
O24 Ti3 O21 93.6(2) . . ?
O23 Ti3 Ti4 138.0(2) . . ?
O23 Ti3 Ti2 131.8(3) . . ?
O23 Ti3 Cl09 87.1(2) . . ?
O23 Ti3 O22 160.2(4) . . ?
O23 Ti3 O25 108.8(2) . . ?
O23 Ti3 O21 100.2(2) . . ?
O23 Ti3 O24 93.7(3) . . ?
Ti7 Ti6 Ti5 72.42(2) . . ?
O13 Ti6 Ti5 40.95(8) . . ?
O13 Ti6 Ti7 107.93(8) . . ?
O13 Ti6 O10 74.81(11) . . ?
O13 Ti6 O15 98.43(13) . . ?
O7 Ti6 Ti5 113.90(9) . . ?
O7 Ti6 Ti7 43.38(8) . . ?
O7 Ti6 O13 151.19(12) . . ?
O7 Ti6 O10 79.10(11) . . ?
O7 Ti6 O15 89.88(13) . . ?
O7 Ti6 O1 88.62(14) . . ?
O10 Ti6 Ti5 34.81(7) . . ?
O10 Ti6 Ti7 39.14(7) . . ?
O10 Ti6 O15 82.27(13) . . ?
O14 Ti6 Ti5 129.82(14) . . ?
O14 Ti6 Ti7 154.08(12) . . ?
O14 Ti6 O13 97.80(13) . . ?
O14 Ti6 O7 111.00(14) . . ?
O14 Ti6 O10 155.2(2) . . ?
O14 Ti6 O15 75.3(2) . . ?
O14 Ti6 O1 98.9(2) . . ?
O15 Ti6 Ti5 83.45(11) . . ?
O15 Ti6 Ti7 97.46(11) . . ?
O1 Ti6 Ti5 103.40(13) . . ?
O1 Ti6 Ti7 86.13(13) . . ?
O1 Ti6 O13 86.11(14) . . ?
O1 Ti6 O10 104.15(16) . . ?
O1 Ti6 O15 173.00(17) . . ?
Ti3 Ti2 Ti1 70.55(13) . . ?
Cl09 Ti2 Ti1 86.97(8) . . ?
Cl09 Ti2 Ti3 54.08(11) . . ?
O22 Ti2 Ti1 106.2(2) . . ?
O22 Ti2 Ti3 42.36(11) . . ?
O22 Ti2 Cl09 77.57(14) . . ?
O22 Ti2 O25 73.28(19) . . ?
O22 Ti2 O26 144.9(4) . . ?
O25 Ti2 Ti1 33.22(10) . . ?
O25 Ti2 Ti3 38.99(11) . . ?
O25 Ti2 Cl09 75.54(10) . . ?
O26 Ti2 Ti1 38.75(14) . . ?
O26 Ti2 Ti3 106.39(18) . . ?
O26 Ti2 Cl09 96.18(16) . . ?
O26 Ti2 O25 71.76(19) . . ?
O27 Ti2 Ti1 97.4(3) . . ?
O27 Ti2 Ti3 119.9(3) . . ?
O27 Ti2 Cl09 170.97(17) . . ?
O27 Ti2 O22 93.6(3) . . ?
O27 Ti2 O25 103.9(4) . . ?
O27 Ti2 O26 92.1(3) . . ?
O017 Ti2 Ti1 139.5(2) . . ?
O017 Ti2 Ti3 133.5(3) . . ?
O017 Ti2 Cl09 87.5(3) . . ?
O017 Ti2 O22 111.7(3) . . ?
O017 Ti2 O25 161.0(4) . . ?
O017 Ti2 O26 102.3(3) . . ?
O017 Ti2 O27 94.3(2) . . ?
Ti2 Cl09 Ti3 73.03(16) . . ?
Ti2A Cl09 Ti3A 60.7(6) . . ?
C014 O19 Ti4 114.9(2) . . ?
C019 O18 Ti4 115.8(2) . . ?
C015 O29 Ti8 115.7(2) . 2_656 ?
C016 O30 Ti8 115.2(2) . 2_656 ?
C01B O20 Ti4 132.2(2) . . ?
C014 O16 Ti5 115.2(2) . . ?
C019 O17 Ti5 115.6(2) . . ?
C01Z O8 Ti8 134.4(2) . . ?
C015 O28 Ti1 115.1(2) . . ?
C01A O33 Ti1 130.8(2) . . ?
Ti6 O13 Ti5 100.01(11) . . ?
C01F O13 Ti5 133.0(2) . . ?
C01F O13 Ti6 126.9(2) . . ?
Ti8 O7 Ti7 107.54(11) . . ?
Ti8 O7 Ti6 147.70(16) . . ?
Ti6 O7 Ti7 98.74(11) . . ?
Ti4 O22 Ti3 106.32(16) . . ?
Ti4 O22 Ti2 144.4(3) . . ?
Ti4 O22 Ti2A 154.8(5) . . ?
Ti4 O22 Ti3A 107.4(4) . . ?
Ti2 O22 Ti3 98.04(17) . . ?
Ti2A O22 Ti3A 96.9(4) . . ?
Ti1 O25 Ti3 148.06(16) . . ?
Ti1 O25 Ti2 106.30(13) . . ?
Ti1 O25 Ti2A 107.3(2) . . ?
Ti1 O25 Ti3A 151.0(5) . . ?
Ti3 O25 Ti2 96.08(19) . . ?
Ti3A O25 Ti2A 100.9(4) . . ?
C016 O31 Ti1 115.4(2) . . ?
C02A O11 Ti5 140.0(2) . . ?
Ti5 O10 Ti7 145.26(15) . . ?
Ti5 O10 Ti6 107.24(12) . . ?
Ti7 O10 Ti6 100.16(12) . . ?
C02I O12 Ti5 133.5(3) . . ?
C023 O00S Ti4 136.4(2) . . ?
Ti2 O26 Ti1 104.9(2) . . ?
C02M O26 Ti1 131.0(2) . . ?
C02M O26 Ti2 124.1(3) . . ?
C02M O26 Ti2A 134.2(5) . . ?
Ti2A O26 Ti1 94.4(5) . . ?
C01O O32 Ti1 140.3(2) . . ?
Ti7 O6 Ti8 102.96(11) . . ?
C043 O6 Ti8 133.1(2) . . ?
C043 O6 Ti7 123.9(2) . . ?
Ti3 O21 Ti4 102.46(14) . . ?
C031 O21 Ti4 133.3(3) . . ?
C031 O21 Ti3 124.3(3) . . ?
C031 O21 Ti3A 127.2(6) . . ?
Ti3A O21 Ti4 99.2(6) . . ?
C03L O5 Ti8 138.2(3) . . ?
C02V O9 Ti7 132.8(3) . . ?
C02U O24 Ti3 133.9(3) . . ?
C02U O24 Ti3A 140.3(11) . . ?
C24 O4 Ti7 167.6(6) . . ?
C03G O27 Ti2 129.9(3) . . ?
C03G O27 Ti2A 145.0(10) . . ?
C05E O23 Ti3 152.8(5) . . ?
C05E O23 Ti3A 161.5(9) . . ?
C03A O14 Ti6 158.1(5) . . ?
O19 C014 O16 127.8(3) . . ?
O19 C014 C019 116.1(3) . . ?
O16 C014 C019 116.1(3) . . ?
O29 C015 C016 115.8(3) . . ?
O28 C015 O29 127.7(3) . . ?
O28 C015 C016 116.4(3) . . ?
O30 C016 C015 115.7(3) . . ?
O31 C016 O30 128.4(3) . . ?
O31 C016 C015 116.0(3) . . ?
C05Y O017 Ti2 170.1(5) . . ?
C05Y O017 Ti2A 178.0(6) . . ?
C04T O2 Ti7 129.6(4) . . ?
O18 C019 O17 128.3(3) . . ?
O18 C019 C014 116.1(3) . . ?
O17 C019 C014 115.7(3) . . ?
O33 C01A C01S 118.0(3) . . ?
O33 C01A C01Y 120.9(3) . . ?
C01S C01A C01Y 121.1(4) . . ?
O20 C01B C01H 120.3(4) . . ?
O20 C01B C01J 117.8(3) . . ?
C01J C01B C01H 121.8(4) . . ?
C01F C01C C01Q 122.0(3) . . ?
C01F C01C C039 119.2(4) . . ?
C039 C01C C01Q 118.8(4) . . ?
C023 C01D C01V 123.2(4) . . ?
C023 C01D C036 116.9(4) . . ?
C036 C01D C01V 119.5(4) . . ?
C05L O15 Ti6 150.8(4) . . ?
O13 C01F C01C 118.1(4) . . ?
O13 C01F C02L 121.1(4) . . ?
C01C C01F C02L 120.7(4) . . ?
C021 C01G C02F 123.2(5) . . ?
C02A C01G C021 116.9(4) . . ?
C02A C01G C02F 119.8(4) . . ?
C01B C01H C01V 122.0(3) . . ?
C02B C01H C01B 116.9(4) . . ?
C02B C01H C01V 120.7(4) . . ?
C033 C01I C01Q 121.6(4) . . ?
C033 C01I C03A 116.9(4) . . ?
C03A C01I C01Q 121.4(4) . . ?
C01B C01J C01X 118.5(3) . . ?
C01R C01J C01B 118.5(4) . . ?
C01R C01J C01X 122.8(4) . . ?
C23 C01K C029 120.9(4) . . ?
C03A C01K C029 121.1(4) . . ?
C03A C01K C23 117.9(4) . . ?
C028 C01L C01X 120.7(4) . . ?
C028 C01L C03G 118.1(4) . . ?
C03G C01L C01X 121.0(4) . . ?
H01A C01M H01B 107.4 . . ?
C01N C01M H01A 108.3 . . ?
C01N C01M H01B 108.3 . . ?
C01N C01M C01T 115.8(3) . . ?
C01T C01M H01A 108.3 . . ?
C01T C01M H01B 108.3 . . ?
C02V C01N C01M 121.1(4) . . ?
C03N C01N C01M 121.0(4) . . ?
C03N C01N C02V 117.9(4) . . ?
O32 C01O C01U 119.2(4) . . ?
O32 C01O C02N 118.2(4) . . ?
C01U C01O C02N 122.6(4) . . ?
C02A C01P C02K 116.6(5) . . ?
C02A C01P C03E 121.8(4) . . ?
C02K C01P C03E 121.0(4) . . ?
C01C C01Q H01C 108.4 . . ?
C01C C01Q H01D 108.4 . . ?
C01I C01Q C01C 115.5(3) . . ?
C01I C01Q H01C 108.4 . . ?
C01I C01Q H01D 108.4 . . ?
H01C C01Q H01D 107.5 . . ?
C01J C01R H01R 118.8 . . ?
C01J C01R C022 122.3(4) . . ?
C022 C01R H01R 118.8 . . ?
C01A C01S C02R 117.1(4) . . ?
C03R C01S C01A 119.1(4) . . ?
C03R C01S C02R 123.6(4) . . ?
C02I C01T C01M 118.5(4) . . ?
C02J C01T C01M 122.9(4) . . ?
C02J C01T C02I 118.4(4) . . ?
C01O C01U C02S 122.7(4) . . ?
C01O C01U C02X 117.1(4) . . ?
C02X C01U C02S 119.6(4) . . ?
C01D C01V C01H 121.1(3) . . ?
C01D C01V H01E 107.1 . . ?
C01D C01V H01F 107.1 . . ?
C01H C01V H01E 107.1 . . ?
C01H C01V H01F 107.1 . . ?
H01E C01V H01F 106.8 . . ?
C021 C01W C02K 118.7(4) . . ?
C021 C01W C040 118.8(5) . . ?
C02K C01W C040 122.5(5) . . ?
C01J C01X H01G 108.0 . . ?
C01J C01X H01H 108.0 . . ?
C01L C01X C01J 117.4(3) . . ?
C01L C01X H01G 108.0 . . ?
C01L C01X H01H 108.0 . . ?
H01G C01X H01H 107.2 . . ?
C01A C01Y C02S 121.4(4) . . ?
C02W C01Y C01A 117.1(4) . . ?
C02W C01Y C02S 121.1(4) . . ?
O8 C01Z C02C 121.0(4) . . ?
O8 C01Z C034 117.5(4) . . ?
C02C C01Z C034 121.5(4) . . ?
C02P C020 C02R 120.7(4) . . ?
C02P C020 C02U 118.2(4) . . ?
C02U C020 C02R 120.9(4) . . ?
C01G C021 H021 119.2 . . ?
C01W C021 C01G 121.7(5) . . ?
C01W C021 H021 119.2 . . ?
C01R C022 C04N 122.2(4) . . ?
C02B C022 C01R 117.2(4) . . ?
C02B C022 C04N 120.6(4) . . ?
O00S C023 C01D 118.7(4) . . ?
O00S C023 C02Z 118.0(4) . . ?
C02Z C023 C01D 123.3(4) . . ?
C036 C024 C046 119.3(5) . . ?
C03J C024 C036 117.5(4) . . ?
C03J C024 C046 123.2(5) . . ?
C02V C025 C03P 120.3(4) . . ?
C03Y C025 C02V 120.2(5) . . ?
C03Y C025 C03P 119.4(4) . . ?
C03L C026 C02O 122.1(4) . . ?
C03L C026 C03U 116.7(5) . . ?
C03U C026 C02O 120.7(5) . . ?
C02I C027 C03E 122.9(4) . . ?
C030 C027 C02I 116.9(4) . . ?
C030 C027 C03E 119.6(4) . . ?
C01L C028 H028 118.9 . . ?
C032 C028 C01L 122.1(5) . . ?
C032 C028 H028 118.9 . . ?
C01K C029 H02A 108.0 . . ?
C01K C029 H02B 108.0 . . ?
H02A C029 H02B 107.3 . . ?
C034 C029 C01K 117.0(4) . . ?
C034 C029 H02A 108.0 . . ?
C034 C029 H02B 108.0 . . ?
O11 C02A C01G 117.5(4) . . ?
O11 C02A C01P 119.1(4) . . ?
C01G C02A C01P 123.4(4) . . ?
C01H C02B H02C 118.4 . . ?
C022 C02B C01H 123.3(4) . . ?
C022 C02B H02C 118.4 . . ?
C01Z C02C C02O 122.0(4) . . ?
C04G C02C C01Z 117.3(4) . . ?
C04G C02C C02O 120.3(4) . . ?
C02J C02D C1 121.0(5) . . ?
C030 C02D C02J 118.4(4) . . ?
C030 C02D C1 120.6(4) . . ?
C04T O1 Ti6 121.1(4) . . ?
C01G C02F H02F 103(3) . . ?
C01G C02F C02L 116.4(4) . . ?
C02L C02F H02F 115(4) . . ?
C03G C02G C02Y 120.7(4) . . ?
C03K C02G C02Y 120.2(4) . . ?
C03K C02G C03G 119.0(4) . . ?
C02U C02H C03D 119.7(4) . . ?
C35 C02H C02U 120.0(4) . . ?
C35 C02H C03D 120.2(4) . . ?
O12 C02I C01T 117.3(3) . . ?
O12 C02I C027 121.0(4) . . ?
C01T C02I C027 121.8(4) . . ?
C01T C02J C02D 122.0(4) . . ?
C01T C02J H02J 119.0 . . ?
C02D C02J H02J 119.0 . . ?
C01P C02K H02K 118.8 . . ?
C01W C02K C01P 122.3(5) . . ?
C01W C02K H02K 118.8 . . ?
C01F C02L C02F 123.7(4) . . ?
C02T C02L C01F 117.4(4) . . ?
C02T C02L C02F 118.9(4) . . ?
O26 C02M C03B 117.4(4) . . ?
O26 C02M C03M 120.2(4) . . ?
C03B C02M C03M 122.4(4) . . ?
C01O C02N C03W 119.4(4) . . ?
C03I C02N C01O 118.7(4) . . ?
C03I C02N C03W 121.7(4) . . ?
C026 C02O C02C 121.4(4) . . ?
C026 C02O H02D 107.0 . . ?
C026 C02O H02E 107.0 . . ?
C02C C02O H02D 107.0 . . ?
C02C C02O H02E 107.0 . . ?
H02D C02O H02E 106.7 . . ?
C020 C02P H02P 118.6 . . ?
C020 C02P C03T 122.8(5) . . ?
C03T C02P H02P 118.6 . . ?
C02X C02Q C047 123.5(5) . . ?
C03I C02Q C02X 117.9(4) . . ?
C03I C02Q C047 118.4(4) . . ?
C01S C02R H02G 108.3 . . ?
C01S C02R H02H 108.3 . . ?
C020 C02R C01S 115.9(4) . . ?
C020 C02R H02G 108.3 . . ?
C020 C02R H02H 108.3 . . ?
H02G C02R H02H 107.4 . . ?
C01U C02S C01Y 119.2(4) . . ?
C01U C02S H02I 107.5 . . ?
C01U C02S H02L 107.5 . . ?
C01Y C02S H02I 107.5 . . ?
C01Y C02S H02L 107.5 . . ?
H02I C02S H02L 107.0 . . ?
C02L C02T H02T 118.2 . . ?
C02L C02T C037 123.6(4) . . ?
C037 C02T H02T 118.2 . . ?
O24 C02U C020 120.4(4) . . ?
O24 C02U C02H 119.6(4) . . ?
C02H C02U C020 119.7(4) . . ?
O9 C02V C01N 120.8(4) . . ?
O9 C02V C025 119.0(4) . . ?
C025 C02V C01N 119.9(4) . . ?
C01Y C02W H02W 118.6 . . ?
C01Y C02W C03F 122.9(4) . . ?
C03F C02W H02W 118.6 . . ?
C01U C02X H02X 119.1 . . ?
C02Q C02X C01U 121.7(4) . . ?
C02Q C02X H02X 119.1 . . ?
C02G C02Y H02M 108.6 . . ?
C02G C02Y H02N 108.6 . . ?
H02M C02Y H02N 107.5 . . ?
C03B C02Y C02G 114.8(4) . . ?
C03B C02Y H02M 108.6 . . ?
C03B C02Y H02N 108.6 . . ?
C023 C02Z C03J 117.5(5) . . ?
C023 C02Z C04F 120.7(4) . . ?
C03J C02Z C04F 121.8(4) . . ?
C027 C030 H030 118.8 . . ?
C02D C030 C027 122.4(4) . . ?
C02D C030 H030 118.8 . . ?
O21 C031 C03H 117.9(4) . . ?
O21 C031 C042 121.1(4) . . ?
C03H C031 C042 121.0(4) . . ?
C028 C032 C049 120.9(5) . . ?
C03K C032 C028 117.9(4) . . ?
C03K C032 C049 121.1(5) . . ?
C01I C033 H033 118.6 . . ?
C01I C033 C03V 122.8(4) . . ?
C03V C033 H033 118.6 . . ?
C01Z C034 C029 120.0(4) . . ?
C03S C034 C01Z 118.0(4) . . ?
C03S C034 C029 121.8(4) . . ?
C043 C035 C03P 122.1(4) . . ?
C04M C035 C03P 121.0(5) . . ?
C04M C035 C043 116.9(5) . . ?
C01D C036 C024 122.2(5) . . ?
C01D C036 H036 118.9 . . ?
C024 C036 H036 118.9 . . ?
C02T C037 C041 120.2(5) . . ?
C039 C037 C02T 117.5(4) . . ?
C039 C037 C041 122.3(5) . . ?
C01K C23 H23 119.0 . . ?
C01K C23 C03V 121.9(5) . . ?
C03V C23 H23 119.0 . . ?
C01C C039 H039 119.3 . . ?
C037 C039 C01C 121.5(4) . . ?
C037 C039 H039 119.3 . . ?
O14 C03A C01I 119.7(4) . . ?
O14 C03A C01K 117.8(4) . . ?
C01K C03A C01I 122.5(4) . . ?
C02M C03B C02Y 122.5(4) . . ?
C02M C03B C04J 117.6(4) . . ?
C04J C03B C02Y 119.9(4) . . ?
C02H C03D H03A 108.7 . . ?
C02H C03D H03B 108.7 . . ?
C02H C03D C03H 114.3(4) . . ?
H03A C03D H03B 107.6 . . ?
C03H C03D H03A 108.7 . . ?
C03H C03D H03B 108.7 . . ?
C01P C03E C027 122.1(4) . . ?
C01P C03E H03C 106.8 . . ?
C01P C03E H03D 106.8 . . ?
C027 C03E H03C 106.8 . . ?
C027 C03E H03D 106.8 . . ?
H03C C03E H03D 106.7 . . ?
C02W C03F C04C 120.1(4) . . ?
C03R C03F C02W 117.1(4) . . ?
C03R C03F C04C 122.8(4) . . ?
C01L C03G O27 121.3(4) . . ?
C01L C03G C02G 120.6(4) . . ?
C02G C03G O27 117.8(4) . . ?
C031 C03H C03D 122.1(4) . . ?
C04K C03H C031 118.2(5) . . ?
C04K C03H C03D 119.7(5) . . ?
C02N C03I C02Q 121.8(4) . . ?
C02N C03I H03I 119.1 . . ?
C02Q C03I H03I 119.1 . . ?
C024 C03J C02Z 122.4(5) . . ?
C024 C03J H03J 118.8 . . ?
C02Z C03J H03J 118.8 . . ?
C02G C03K H03K 119.0 . . ?
C032 C03K C02G 122.1(5) . . ?
C032 C03K H03K 119.0 . . ?
O5 C03L C026 118.1(4) . . ?
O5 C03L C03O 118.5(4) . . ?
C03O C03L C026 123.4(4) . . ?
C02M C03M C03W 124.0(4) . . ?
C04V C03M C02M 116.9(4) . . ?
C04V C03M C03W 119.0(4) . . ?
C01N C03N H03N 118.2 . . ?
C045 C03N C01N 123.5(5) . . ?
C045 C03N H03N 118.2 . . ?
C03L C03O C04I 121.1(4) . . ?
C04L C03O C03L 117.4(5) . . ?
C04L C03O C04I 121.4(5) . . ?
C025 C03P H03E 108.5 . . ?
C025 C03P H03F 108.5 . . ?
C035 C03P C025 115.1(4) . . ?
C035 C03P H03E 108.5 . . ?
C035 C03P H03F 108.5 . . ?
H03E C03P H03F 107.5 . . ?
H03L C03Q H03M 109.5 . . ?
H03L C03Q H03O 109.5 . . ?
H03M C03Q H03O 109.5 . . ?
C04A C03Q H03L 109.5 . . ?
C04A C03Q H03M 109.5 . . ?
C04A C03Q H03O 109.5 . . ?
C01S C03R C03F 122.5(4) . . ?
C01S C03R H03R 118.7 . . ?
C03F C03R H03R 118.7 . . ?
C034 C03S H03S 118.8 . . ?
C034 C03S C04B 122.3(4) . . ?
C04B C03S H03S 118.8 . . ?
C02P C03T C044 121.8(5) . . ?
C35 C03T C02P 117.3(4) . . ?
C35 C03T C044 121.0(5) . . ?
C026 C03U H03U 119.2 . . ?
C048 C03U C026 121.7(6) . . ?
C048 C03U H03U 119.2 . . ?
C033 C03V C23 117.6(4) . . ?
C033 C03V C19 122.0(5) . . ?
C23 C03V C19 120.4(5) . . ?
C02N C03W H03G 109.3 . . ?
C02N C03W H03H 109.3 . . ?
C03M C03W C02N 111.6(4) . . ?
C03M C03W H03G 109.3 . . ?
C03M C03W H03H 109.3 . . ?
H03G C03W H03H 108.0 . . ?
C02D C1 C2 106.8(5) . . ?
C3 C1 C02D 111.0(5) . . ?
C3 C1 C2 97.7(7) . . ?
C4 C1 C02D 114.4(5) . . ?
C4 C1 C3 114.4(6) . . ?
C4 C1 C2 111.1(7) . . ?
C025 C03Y H03Y 119.4 . . ?
C025 C03Y C045 121.3(5) . . ?
C045 C03Y H03Y 119.4 . . ?
C051 C040 C01W 112.0(5) . . ?
C051 C040 C056 109.8(5) . . ?
C051 C040 C059 107.8(5) . . ?
C056 C040 C01W 107.8(4) . . ?
C059 C040 C01W 108.6(4) . . ?
C059 C040 C056 110.9(6) . . ?
C037 C041 C04P 108.1(4) . . ?
C04D C041 C037 111.9(4) . . ?
C04D C041 C04P 107.9(6) . . ?
C04E C041 C037 108.8(5) . . ?
C04E C041 C04D 109.1(5) . . ?
C04E C041 C04P 111.1(5) . . ?
C031 C042 C04F 122.1(4) . . ?
C04R C042 C031 116.7(5) . . ?
C04R C042 C04F 121.3(5) . . ?
O6 C043 C035 117.3(4) . . ?
C04H C043 O6 120.9(4) . . ?
C04H C043 C035 121.8(4) . . ?
C22 C044 C03T 112.1(5) . . ?
C22 C044 C20 106.2(7) . . ?
C22 C044 C21 112.0(8) . . ?
C20 C044 C03T 110.4(6) . . ?
C20 C044 C21 108.9(7) . . ?
C21 C044 C03T 107.3(5) . . ?
C03N C045 C03Y 117.1(4) . . ?
C03N C045 C04W 121.9(5) . . ?
C03Y C045 C04W 121.0(5) . . ?
C024 C046 C053 108.0(4) . . ?
C04Y C046 C024 110.8(5) . . ?
C04Y C046 C053 110.3(5) . . ?
C04Y C046 C058 109.2(5) . . ?
C058 C046 C024 109.9(4) . . ?
C058 C046 C053 108.6(6) . . ?
C05A C047 C02Q 110.7(5) . . ?
C05A C047 C05F 106.4(5) . . ?
C05D C047 C02Q 109.8(5) . . ?
C05D C047 C05A 111.9(6) . . ?
C05D C047 C05F 109.1(6) . . ?
C05F C047 C02Q 108.8(5) . . ?
C03U C048 C04Z 120.7(6) . . ?
C04L C048 C03U 118.6(5) . . ?
C04L C048 C04Z 120.7(6) . . ?
C032 C049 C7 113.4(6) . . ?
C032 C049 C34 110.9(8) . . ?
C032 C049 C37 114.7(9) . . ?
C032 C049 C36 106.3(11) . . ?
C8 C049 C032 110.0(5) . . ?
C8 C049 C7 109.6(8) . . ?
C9 C049 C032 107.1(6) . . ?
C9 C049 C8 107.2(8) . . ?
C9 C049 C7 109.3(9) . . ?
C34 C049 C37 114.0(14) . . ?
C34 C049 C36 96.1(19) . . ?
C37 C049 C36 113.1(16) . . ?
N03Z C04A C03Q 178.7(6) . . ?
C03S C04B C04S 121.6(5) . . ?
C04G C04B C03S 117.3(4) . . ?
C04G C04B C04S 121.0(5) . . ?
C03F C04C C05Q 108.0(5) . . ?
C05M C04C C03F 108.9(5) . . ?
C05M C04C C05Q 110.3(7) . . ?
C05M C04C C062 108.2(6) . . ?
C062 C04C C03F 112.2(5) . . ?
C062 C04C C05Q 109.2(6) . . ?
C041 C04D H04A 109.5 . . ?
C041 C04D H04B 109.5 . . ?
C041 C04D H04C 109.5 . . ?
H04A C04D H04B 109.5 . . ?
H04A C04D H04C 109.5 . . ?
H04B C04D H04C 109.5 . . ?
C041 C04E H04D 109.5 . . ?
C041 C04E H04E 109.5 . . ?
C041 C04E H04F 109.5 . . ?
H04D C04E H04E 109.5 . . ?
H04D C04E H04F 109.5 . . ?
H04E C04E H04F 109.5 . . ?
C02Z C04F H04G 108.8 . . ?
C02Z C04F H04H 108.8 . . ?
C042 C04F C02Z 113.8(4) . . ?
C042 C04F H04G 108.8 . . ?
C042 C04F H04H 108.8 . . ?
H04G C04F H04H 107.7 . . ?
C02C C04G H04I 118.4 . . ?
C04B C04G C02C 123.3(5) . . ?
C04B C04G H04I 118.4 . . ?
C043 C04H C04I 123.0(4) . . ?
C043 C04H C04Q 118.0(5) . . ?
C04Q C04H C04I 118.9(5) . . ?
C03O C04I C04H 114.1(4) . . ?
C03O C04I H04J 108.7 . . ?
C03O C04I H04K 108.7 . . ?
C04H C04I H04J 108.7 . . ?
C04H C04I H04K 108.7 . . ?
H04J C04I H04K 107.6 . . ?
C03B C04J H04L 118.9 . . ?
C057 C04J C03B 122.1(5) . . ?
C057 C04J H04L 118.9 . . ?
C03H C04K H04M 119.1 . . ?
C03H C04K C04U 121.8(6) . . ?
C04U C04K H04M 119.1 . . ?
C03O C04L C048 122.1(6) . . ?
C03O C04L H04N 119.0 . . ?
C048 C04L H04N 119.0 . . ?
C035 C04M H04O 118.4 . . ?
C04O C04M C035 123.3(6) . . ?
C04O C04M H04O 118.4 . . ?
C022 C04N C05G 106.6(5) . . ?
C063 C04N C022 112.4(5) . . ?
C063 C04N C05G 101.4(6) . . ?
C063 C04N C066 119.0(7) . . ?
C066 C04N C022 113.7(5) . . ?
C066 C04N C05G 101.4(7) . . ?
C04M C04O C04Q 117.5(5) . . ?
C04M C04O C05O 121.9(7) . . ?
C04Q C04O C05O 120.5(7) . . ?
C041 C04P H04P 109.5 . . ?
C041 C04P H04Q 109.5 . . ?
C041 C04P H04R 109.5 . . ?
H04P C04P H04Q 109.5 . . ?
H04P C04P H04R 109.5 . . ?
H04Q C04P H04R 109.5 . . ?
C04H C04Q H04S 118.9 . . ?
C04O C04Q C04H 122.2(6) . . ?
C04O C04Q H04S 118.9 . . ?
C042 C04R H04T 117.6 . . ?
C04U C04R C042 124.8(6) . . ?
C04U C04R H04T 117.6 . . ?
C05V C04S C04B 108.2(6) . . ?
C05V C04S C06B 111.9(8) . . ?
C06B C04S C04B 108.3(6) . . ?
C06F C04S C04B 112.2(5) . . ?
C06F C04S C05V 107.3(8) . . ?
C06F C04S C06B 109.1(8) . . ?
O2 C04T O1 130.4(6) . . ?
O2 C04T C055 116.7(5) . . ?
O1 C04T C055 112.8(5) . . ?
C04K C04U C050 116.6(7) . . ?
C04R C04U C04K 117.1(5) . . ?
C04R C04U C050 126.3(6) . . ?
C03M C04V H04V 118.5 . . ?
C03M C04V C057 123.1(5) . . ?
C057 C04V H04V 118.5 . . ?
C045 C04W C27 106.7(7) . . ?
C26 C04W C045 114.2(6) . . ?
C26 C04W C27 95.8(9) . . ?
C25 C04W C045 113.2(6) . . ?
C25 C04W C26 123.7(7) . . ?
C25 C04W C27 98.1(9) . . ?
C03V C19 C6 105.3(8) . . ?
C03V C19 C32 111.3(9) . . ?
C03V C19 C33 104.3(10) . . ?
C5 C19 C03V 108.5(9) . . ?
C5 C19 C6 107.6(14) . . ?
C15 C19 C03V 112.1(7) . . ?
C15 C19 C5 124.2(10) . . ?
C15 C19 C6 97.0(12) . . ?
C31 C19 C03V 118.6(10) . . ?
C31 C19 C32 105.9(18) . . ?
C31 C19 C33 115.3(18) . . ?
C32 C19 C33 100.0(15) . . ?
C046 C04Y H04U 109.5 . . ?
C046 C04Y H04W 109.5 . . ?
C046 C04Y H04X 109.5 . . ?
H04U C04Y H04W 109.5 . . ?
H04U C04Y H04X 109.5 . . ?
H04W C04Y H04X 109.5 . . ?
C048 C04Z C06J 109.2(7) . . ?
C048 C04Z C06K 105.3(6) . . ?
C048 C04Z C29 106.9(8) . . ?
C048 C04Z C30 111.8(8) . . ?
C10 C04Z C048 108.8(7) . . ?
C10 C04Z C06J 115.1(12) . . ?
C10 C04Z C06K 115.1(10) . . ?
C06K C04Z C06J 102.8(9) . . ?
C28 C04Z C048 118.4(13) . . ?
C28 C04Z C29 104.4(18) . . ?
C28 C04Z C30 121.9(16) . . ?
C30 C04Z C29 86.6(12) . . ?
C04U C050 C05N 111.1(6) . . ?
C05I C050 C04U 109.9(7) . . ?
C05I C050 C05N 110.7(7) . . ?
C05I C050 C05X 107.0(7) . . ?
C05X C050 C04U 106.6(5) . . ?
C05X C050 C05N 111.4(8) . . ?
C040 C051 H05A 109.5 . . ?
C040 C051 H05B 109.5 . . ?
C040 C051 H05C 109.5 . . ?
H05A C051 H05B 109.5 . . ?
H05A C051 H05C 109.5 . . ?
H05B C051 H05C 109.5 . . ?
C046 C053 H05D 109.5 . . ?
C046 C053 H05E 109.5 . . ?
C046 C053 H05F 109.5 . . ?
H05D C053 H05E 109.5 . . ?
H05D C053 H05F 109.5 . . ?
H05E C053 H05F 109.5 . . ?
H05G C054 H05H 109.5 . . ?
H05G C054 H05I 109.5 . . ?
H05H C054 H05I 109.5 . . ?
C05L C054 H05G 109.5 . . ?
C05L C054 H05H 109.5 . . ?
C05L C054 H05I 109.5 . . ?
C04T C055 H05J 109.5 . . ?
C04T C055 H05K 109.5 . . ?
C04T C055 H05L 109.5 . . ?
H05J C055 H05K 109.5 . . ?
H05J C055 H05L 109.5 . . ?
H05K C055 H05L 109.5 . . ?
C040 C056 H05M 109.5 . . ?
C040 C056 H05N 109.5 . . ?
C040 C056 H05O 109.5 . . ?
H05M C056 H05N 109.5 . . ?
H05M C056 H05O 109.5 . . ?
H05N C056 H05O 109.5 . . ?
C04J C057 C04V 117.9(5) . . ?
C04J C057 C06A 122.4(6) . . ?
C04V C057 C06A 119.8(6) . . ?
C046 C058 H05P 109.5 . . ?
C046 C058 H05Q 109.5 . . ?
C046 C058 H05R 109.5 . . ?
H05P C058 H05Q 109.5 . . ?
H05P C058 H05R 109.5 . . ?
H05Q C058 H05R 109.5 . . ?
C040 C059 H05S 109.5 . . ?
C040 C059 H05T 109.5 . . ?
C040 C059 H05U 109.5 . . ?
H05S C059 H05T 109.5 . . ?
H05S C059 H05U 109.5 . . ?
H05T C059 H05U 109.5 . . ?
C047 C05A H05V 109.5 . . ?
C047 C05A H05W 109.5 . . ?
C047 C05A H05X 109.5 . . ?
H05V C05A H05W 109.5 . . ?
H05V C05A H05X 109.5 . . ?
H05W C05A H05X 109.5 . . ?
C044 C22 H22A 109.5 . . ?
C044 C22 H22B 109.5 . . ?
C044 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C044 C20 H20A 109.5 . . ?
C044 C20 H20B 109.5 . . ?
C044 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C047 C05D H05Y 109.5 . . ?
C047 C05D H 109.5 . . ?
C047 C05D HA 109.5 . . ?
H05Y C05D H 109.5 . . ?
H05Y C05D HA 109.5 . . ?
H C05D HA 109.5 . . ?
O23 C05E H05Z 108.3 . . ?
O23 C05E C05H 108.1(5) . . ?
O23 C05E C05S 107.2(7) . . ?
C05H C05E H05Z 108.3 . . ?
C05H C05E C05S 116.3(7) . . ?
C05S C05E H05Z 108.3 . . ?
C047 C05F H05 109.5 . . ?
C047 C05F HB 109.5 . . ?
C047 C05F HC 109.5 . . ?
H05 C05F HB 109.5 . . ?
H05 C05F HC 109.5 . . ?
HB C05F HC 109.5 . . ?
C04N C05G H1 109.5 . . ?
C04N C05G HD 109.5 . . ?
C04N C05G HE 109.5 . . ?
H1 C05G HD 109.5 . . ?
H1 C05G HE 109.5 . . ?
HD C05G HE 109.5 . . ?
C05E C05H H2 109.5 . . ?
C05E C05H HF 109.5 . . ?
C05E C05H HG 109.5 . . ?
H2 C05H HF 109.5 . . ?
H2 C05H HG 109.5 . . ?
HF C05H HG 109.5 . . ?
C050 C05I H3 109.5 . . ?
C050 C05I HH 109.5 . . ?
C050 C05I HI 109.5 . . ?
H3 C05I HH 109.5 . . ?
H3 C05I HI 109.5 . . ?
HH C05I HI 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C05O C13 H13A 109.5 . . ?
C05O C13 H13B 109.5 . . ?
C05O C13 H13C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O15 C05L C054 121.6(6) . . ?
O15 C05L C064 119.2(6) . . ?
C054 C05L C064 119.1(6) . . ?
C04C C05M H4 109.5 . . ?
C04C C05M HJ 109.5 . . ?
C04C C05M HK 109.5 . . ?
H4 C05M HJ 109.5 . . ?
H4 C05M HK 109.5 . . ?
HJ C05M HK 109.5 . . ?
C050 C05N H5 109.5 . . ?
C050 C05N HL 109.5 . . ?
C050 C05N HM 109.5 . . ?
H5 C05N HL 109.5 . . ?
H5 C05N HM 109.5 . . ?
HL C05N HM 109.5 . . ?
C04O C05O C12 105.0(7) . . ?
C13 C05O C04O 112.0(7) . . ?
C13 C05O C12 103.0(10) . . ?
C11 C05O C04O 114.9(9) . . ?
C11 C05O C13 115.0(8) . . ?
C11 C05O C12 105.4(9) . . ?
C04C C05Q H6 109.5 . . ?
C04C C05Q HN 109.5 . . ?
C04C C05Q HO 109.5 . . ?
H6 C05Q HN 109.5 . . ?
H6 C05Q HO 109.5 . . ?
HN C05Q HO 109.5 . . ?
N060 C05R C05T 177.9(9) . . ?
C05E C05S H7 109.5 . . ?
C05E C05S HP 109.5 . . ?
C05E C05S HQ 109.5 . . ?
H7 C05S HP 109.5 . . ?
H7 C05S HQ 109.5 . . ?
HP C05S HQ 109.5 . . ?
C05R C05T H11 109.5 . . ?
C05R C05T HR 109.5 . . ?
C05R C05T HS 109.5 . . ?
H11 C05T HR 109.5 . . ?
H11 C05T HS 109.5 . . ?
HR C05T HS 109.5 . . ?
C049 C8 H8A 109.5 . . ?
C049 C8 H8B 109.5 . . ?
C049 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C04S C05V H8 109.5 . . ?
C04S C05V HT 109.5 . . ?
C04S C05V HU 109.5 . . ?
H8 C05V HT 109.5 . . ?
H8 C05V HU 109.5 . . ?
HT C05V HU 109.5 . . ?
C044 C21 H21A 109.5 . . ?
C044 C21 H21B 109.5 . . ?
C044 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C050 C05X H9 109.5 . . ?
C050 C05X HV 109.5 . . ?
C050 C05X HW 109.5 . . ?
H9 C05X HV 109.5 . . ?
H9 C05X HW 109.5 . . ?
HV C05X HW 109.5 . . ?
O017 C05Y H10 109.6 . . ?
O017 C05Y C061 108.7(5) . . ?
O017 C05Y C06O 109.8(6) . . ?
C061 C05Y H10 109.6 . . ?
C061 C05Y C06O 109.5(7) . . ?
C06O C05Y H10 109.6 . . ?
C04W C26 H26A 109.5 . . ?
C04W C26 H26B 109.5 . . ?
C04W C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C05Y C061 H06A 109.5 . . ?
C05Y C061 H06B 109.5 . . ?
C05Y C061 H06C 109.5 . . ?
H06A C061 H06B 109.5 . . ?
H06A C061 H06C 109.5 . . ?
H06B C061 H06C 109.5 . . ?
C04C C062 H06D 109.5 . . ?
C04C C062 H06E 109.5 . . ?
C04C C062 H06F 109.5 . . ?
H06D C062 H06E 109.5 . . ?
H06D C062 H06F 109.5 . . ?
H06E C062 H06F 109.5 . . ?
C04N C063 H06G 109.5 . . ?
C04N C063 H06H 109.5 . . ?
C04N C063 H06I 109.5 . . ?
H06G C063 H06H 109.5 . . ?
H06G C063 H06I 109.5 . . ?
H06H C063 H06I 109.5 . . ?
C05L C064 H06J 109.5 . . ?
C05L C064 H06K 109.5 . . ?
C05L C064 H06L 109.5 . . ?
H06J C064 H06K 109.5 . . ?
H06J C064 H06L 109.5 . . ?
H06K C064 H06L 109.5 . . ?
C04W C25 H25A 109.5 . . ?
C04W C25 H25B 109.5 . . ?
C04W C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C04N C066 H06M 109.5 . . ?
C04N C066 H06N 109.5 . . ?
C04N C066 H06O 109.5 . . ?
H06M C066 H06N 109.5 . . ?
H06M C066 H06O 109.5 . . ?
H06N C066 H06O 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C06A C17 H17A 109.5 . . ?
C06A C17 H17B 109.5 . . ?
C06A C17 H17C 109.5 . . ?
C049 C9 H9A 109.5 . . ?
C049 C9 H9B 109.5 . . ?
C049 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C057 C06A C16 102.6(9) . . ?
C17 C06A C057 112.8(7) . . ?
C17 C06A C16 95.6(11) . . ?
C18 C06A C057 116.6(8) . . ?
C18 C06A C17 124.9(9) . . ?
C18 C06A C16 96.2(8) . . ?
C04S C06B H06P 109.5 . . ?
C04S C06B H06Q 109.5 . . ?
C04S C06B H06R 109.5 . . ?
H06P C06B H06Q 109.5 . . ?
H06P C06B H06R 109.5 . . ?
H06Q C06B H06R 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C19 C5 H5A 109.5 . . ?
C19 C5 H5B 109.5 . . ?
C19 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C06A C18 H18A 109.5 . . ?
C06A C18 H18B 109.5 . . ?
C06A C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C04S C06F H06S 109.5 . . ?
C04S C06F H06T 109.5 . . ?
C04S C06F H06U 109.5 . . ?
H06S C06F H06T 109.5 . . ?
H06S C06F H06U 109.5 . . ?
H06T C06F H06U 109.5 . . ?
C04Z C10 H10A 109.5 . . ?
C04Z C10 H10B 109.5 . . ?
C04Z C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C15 H15A 109.5 . . ?
C19 C15 H15B 109.5 . . ?
C19 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C05O C11 H11A 109.5 . . ?
C05O C11 H11B 109.5 . . ?
C05O C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C04Z C06J H06V 109.5 . . ?
C04Z C06J H06W 109.5 . . ?
C04Z C06J H06X 109.5 . . ?
H06V C06J H06W 109.5 . . ?
H06V C06J H06X 109.5 . . ?
H06W C06J H06X 109.5 . . ?
C04Z C06K H06Y 109.5 . . ?
C04Z C06K HX 109.5 . . ?
C04Z C06K HY 109.5 . . ?
H06Y C06K HX 109.5 . . ?
H06Y C06K HY 109.5 . . ?
HX C06K HY 109.5 . . ?
H06Z C06L HZ 109.5 . . ?
H06Z C06L H12 109.5 . . ?
HZ C06L H12 109.5 . . ?
C24 C06L H06Z 109.5 . . ?
C24 C06L HZ 109.5 . . ?
C24 C06L H12 109.5 . . ?
C049 C7 H7A 109.5 . . ?
C049 C7 H7B 109.5 . . ?
C049 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C05Y C06O H06 109.5 . . ?
C05Y C06O H13 109.5 . . ?
C05Y C06O H14 109.5 . . ?
H06 C06O H13 109.5 . . ?
H06 C06O H14 109.5 . . ?
H13 C06O H14 109.5 . . ?
O4 C24 C06L 112.0(6) . . ?
O4 C24 C14 114.9(7) . . ?
C14 C24 C06L 131.9(8) . . ?
C04W C27 H27A 109.5 . . ?
C04W C27 H27B 109.5 . . ?
C04W C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C05O C12 H12A 109.5 . . ?
C05O C12 H12B 109.5 . . ?
C05O C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C6 H6A 109.5 . . ?
C19 C6 H6B 109.5 . . ?
C19 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C24 C14 H14A 109.5 . . ?
C24 C14 H14B 109.5 . . ?
C24 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C06A C16 H16A 109.5 . . ?
C06A C16 H16B 109.5 . . ?
C06A C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C04Z C28 H28A 109.5 . . ?
C04Z C28 H28B 109.5 . . ?
C04Z C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C04Z C29 H29A 109.5 . . ?
C04Z C29 H29B 109.5 . . ?
C04Z C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C04Z C30 H30A 109.5 . . ?
C04Z C30 H30B 109.5 . . ?
C04Z C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C19 C32 H32A 109.5 . . ?
C19 C32 H32B 109.5 . . ?
C19 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C33 H33A 109.5 . . ?
C19 C33 H33B 109.5 . . ?
C19 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C049 C34 H34A 109.5 . . ?
C049 C34 H34B 109.5 . . ?
C049 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C049 C37 H37A 109.5 . . ?
C049 C37 H37B 109.5 . . ?
C049 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C049 C36 H36A 109.5 . . ?
C049 C36 H36B 109.5 . . ?
C049 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl09 Ti2A Ti1 85.4(2) . . ?
Cl09 Ti2A Ti3A 59.7(8) . . ?
O22 Ti2A Ti1 118.2(5) . . ?
O22 Ti2A Cl09 71.0(4) . . ?
O22 Ti2A O25 82.7(5) . . ?
O22 Ti2A O26 152.6(5) . . ?
O22 Ti2A O017 98.7(7) . . ?
O22 Ti2A Ti3A 44.1(4) . . ?
O25 Ti2A Ti1 35.56(12) . . ?
O25 Ti2A Cl09 71.6(4) . . ?
O25 Ti2A O26 76.52(18) . . ?
O25 Ti2A O017 140.4(11) . . ?
O25 Ti2A Ti3A 39.1(3) . . ?
O26 Ti2A Ti1 43.54(19) . . ?
O26 Ti2A Cl09 85.6(7) . . ?
O26 Ti2A O017 86.6(9) . . ?
O26 Ti2A Ti3A 111.7(4) . . ?
O27 Ti2A Ti1 112.7(7) . . ?
O27 Ti2A Cl09 157.8(12) . . ?
O27 Ti2A O22 108.4(8) . . ?
O27 Ti2A O25 130.6(15) . . ?
O27 Ti2A O26 98.7(2) . . ?
O27 Ti2A O017 86.8(6) . . ?
O27 Ti2A Ti3A 135.6(15) . . ?
O017 Ti2A Ti1 127.0(8) . . ?
O017 Ti2A Cl09 71.6(7) . . ?
O017 Ti2A Ti3A 125.2(9) . . ?
Ti3A Ti2A Ti1 74.5(3) . . ?
Cl09 Ti3A Ti4 81.0(5) . . ?
Cl09 Ti3A Ti2A 59.6(6) . . ?
O22 Ti3A Ti4 34.1(2) . . ?
O22 Ti3A Cl09 68.9(7) . . ?
O22 Ti3A O21 73.1(4) . . ?
O22 Ti3A Ti2A 39.0(3) . . ?
O25 Ti3A Ti4 112.7(6) . . ?
O25 Ti3A Cl09 72.0(8) . . ?
O25 Ti3A O22 78.6(6) . . ?
O25 Ti3A O21 148.6(9) . . ?
O25 Ti3A O23 103.4(11) . . ?
O25 Ti3A Ti2A 40.0(3) . . ?
O21 Ti3A Ti4 40.6(3) . . ?
O21 Ti3A Cl09 85.2(10) . . ?
O21 Ti3A Ti2A 109.6(6) . . ?
O24 Ti3A Ti4 108.3(12) . . ?
O24 Ti3A Cl09 170.3(12) . . ?
O24 Ti3A O22 120.3(19) . . ?
O24 Ti3A O25 105.7(14) . . ?
O24 Ti3A O21 100.2(8) . . ?
O24 Ti3A O23 96.2(7) . . ?
O24 Ti3A Ti2A 124.8(17) . . ?
O23 Ti3A Ti4 127.8(11) . . ?
O23 Ti3A Cl09 75.5(11) . . ?
O23 Ti3A O22 141.8(18) . . ?
O23 Ti3A O21 91.0(11) . . ?
O23 Ti3A Ti2A 127.5(13) . . ?
Ti2A Ti3A Ti4 73.0(3) . . ?
C02H C35 H35 119.0 . . ?
C03T C35 C02H 122.0(4) . . ?
C03T C35 H35 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti8 Ti7 O9 C02V 123.0(3) . . . . ?
Ti8 Ti7 O4 C24 44(2) . . . . ?
Ti8 O29 C015 O28 -174.5(3) 2_656 . . . ?
Ti8 O29 C015 C016 5.6(4) 2_656 . . . ?
Ti8 O30 C016 O31 176.9(3) 2_656 . . . ?
Ti8 O30 C016 C015 -3.1(4) 2_656 . . . ?
Ti8 O8 C01Z C02C 63.8(5) . . . . ?
Ti8 O8 C01Z C034 -118.0(4) . . . . ?
Ti8 O6 C043 C035 -101.0(5) . . . . ?
Ti8 O6 C043 C04H 79.0(5) . . . . ?
Ti8 O5 C03L C026 78.7(6) . . . . ?
Ti8 O5 C03L C03O -99.6(5) . . . . ?
Ti4 Ti3 O24 C02U 121.0(4) . . . . ?
Ti4 Ti3 O24 Ti3A -61(5) . . . . ?
Ti4 Ti3 O23 C05E 53.0(10) . . . . ?
Ti4 Ti3 O23 Ti3A -122(3) . . . . ?
Ti4 O19 C014 O16 -174.6(3) . . . . ?
Ti4 O19 C014 C019 6.4(4) . . . . ?
Ti4 O18 C019 O17 177.6(3) . . . . ?
Ti4 O18 C019 C014 -3.2(4) . . . . ?
Ti4 O20 C01B C01H 69.9(4) . . . . ?
Ti4 O20 C01B C01J -112.6(3) . . . . ?
Ti4 O22 Ti2A Ti1 -172.5(7) . . . . ?
Ti4 O22 Ti2A Cl09 -98.9(14) . . . . ?
Ti4 O22 Ti2A O25 -172.0(10) . . . . ?
Ti4 O22 Ti2A O26 -131.3(17) . . . . ?
Ti4 O22 Ti2A O27 58(3) . . . . ?
Ti4 O22 Ti2A O017 -32(2) . . . . ?
Ti4 O22 Ti2A Ti3A -165(2) . . . . ?
Ti4 O00S C023 C01D 78.7(5) . . . . ?
Ti4 O00S C023 C02Z -98.3(4) . . . . ?
Ti4 O21 C031 C03H -102.7(5) . . . . ?
Ti4 O21 C031 C042 78.3(5) . . . . ?
Ti1 Ti2 O27 C03G 125.2(4) . . . . ?
Ti1 Ti2 O27 Ti2A -47.4(10) . . . . ?
Ti1 Ti2 O017 Ti2A -118.5(18) . . . . ?
Ti1 O28 C015 O29 -174.2(3) . . . . ?
Ti1 O28 C015 C016 5.8(4) . . . . ?
Ti1 O33 C01A C01S -109.7(4) . . . . ?
Ti1 O33 C01A C01Y 71.7(5) . . . . ?
Ti1 O25 Ti3A Ti4 -173.7(8) . . . . ?
Ti1 O25 Ti3A Cl09 -102.0(18) . . . . ?
Ti1 O25 Ti3A O22 -173.2(12) . . . . ?
Ti1 O25 Ti3A O21 -147.3(19) . . . . ?
Ti1 O25 Ti3A O24 68(3) . . . . ?
Ti1 O25 Ti3A O23 -32(3) . . . . ?
Ti1 O25 Ti3A Ti2A -166(2) . . . . ?
Ti1 O31 C016 O30 176.5(3) . . . . ?
Ti1 O31 C016 C015 -3.5(4) . . . . ?
Ti1 O26 C02M C03B -101.9(4) . . . . ?
Ti1 O26 C02M C03M 77.0(5) . . . . ?
Ti1 O32 C01O C01U 77.8(5) . . . . ?
Ti1 O32 C01O C02N -99.3(5) . . . . ?
Ti5 Ti6 O7 Ti8 -162.7(2) . . . . ?
Ti5 Ti6 O7 Ti7 -18.23(12) . . . . ?
Ti5 Ti6 O14 C03A -34.4(11) . . . . ?
Ti5 O16 C014 O19 -174.2(3) . . . . ?
Ti5 O16 C014 C019 4.8(4) . . . . ?
Ti5 O17 C019 O18 177.3(3) . . . . ?
Ti5 O17 C019 C014 -1.8(4) . . . . ?
Ti5 O13 C01F C01C -110.4(4) . . . . ?
Ti5 O13 C01F C02L 69.4(5) . . . . ?
Ti5 O11 C02A C01G -96.1(5) . . . . ?
Ti5 O11 C02A C01P 80.9(5) . . . . ?
Ti5 O12 C02I C01T -112.0(4) . . . . ?
Ti5 O12 C02I C027 69.9(5) . . . . ?
Ti7 Ti8 O8 C01Z 88.8(3) . . . . ?
Ti7 Ti8 O7 Ti6 142.9(4) . . . . ?
Ti7 Ti8 O5 C03L 120.1(5) . . . . ?
Ti7 Ti6 O7 Ti8 -144.5(3) . . . . ?
Ti7 Ti6 O14 C03A 110.3(8) . . . . ?
Ti7 O6 C043 C035 81.1(4) . . . . ?
Ti7 O6 C043 C04H -98.9(5) . . . . ?
Ti7 O9 C02V C01N 99.1(5) . . . . ?
Ti7 O9 C02V C025 -86.3(5) . . . . ?
Ti7 O4 C24 C06L -118.3(18) . . . . ?
Ti7 O4 C24 C14 51(3) . . . . ?
Ti7 O2 C04T O1 16.5(9) . . . . ?
Ti7 O2 C04T C055 -160.3(4) . . . . ?
Ti3 Ti4 O20 C01B 91.7(4) . . . . ?
Ti3 Ti4 O22 Ti2 131.3(4) . . . . ?
Ti3 Ti4 O22 Ti2A 154.1(18) . . . . ?
Ti3 Ti4 O22 Ti3A -10.0(10) . . . . ?
Ti3 Ti4 O00S C023 119.1(4) . . . . ?
Ti3 Ti2 O27 C03G -163.0(4) . . . . ?
Ti3 Ti2 O27 Ti2A 24.4(8) . . . . ?
Ti3 Ti2 O017 Ti2A 127.6(16) . . . . ?
Ti3 O22 Ti2A Ti1 -17.5(11) . . . . ?
Ti3 O22 Ti2A Cl09 56.1(3) . . . . ?
Ti3 O22 Ti2A O25 -16.9(8) . . . . ?
Ti3 O22 Ti2A O26 24(3) . . . . ?
Ti3 O22 Ti2A O27 -147.3(11) . . . . ?
Ti3 O22 Ti2A O017 123.1(4) . . . . ?
Ti3 O22 Ti2A Ti3A -9.7(10) . . . . ?
Ti3 O25 Ti3A Ti4 -91(3) . . . . ?
Ti3 O25 Ti3A Cl09 -20(3) . . . . ?
Ti3 O25 Ti3A O22 -91(3) . . . . ?
Ti3 O25 Ti3A O21 -65(3) . . . . ?
Ti3 O25 Ti3A O24 150(4) . . . . ?
Ti3 O25 Ti3A O23 50(3) . . . . ?
Ti3 O25 Ti3A Ti2A -84(3) . . . . ?
Ti3 O21 C031 C03H 80.0(5) . . . . ?
Ti3 O21 C031 C042 -99.0(5) . . . . ?
Ti3 O24 C02U C020 101.8(5) . . . . ?
Ti3 O24 C02U C02H -84.3(5) . . . . ?
Ti3 O24 Ti3A Ti4 114(5) . . . . ?
Ti3 O24 Ti3A O22 149(6) . . . . ?
Ti3 O24 Ti3A O25 -125(6) . . . . ?
Ti3 O24 Ti3A O21 73(5) . . . . ?
Ti3 O24 Ti3A O23 -19(5) . . . . ?
Ti3 O24 Ti3A Ti2A -164(6) . . . . ?
Ti3 O23 C05E C05H 97.7(10) . . . . ?
Ti3 O23 C05E C05S -136.2(8) . . . . ?
Ti6 Ti5 O11 C02A 122.2(4) . . . . ?
Ti6 Ti5 O10 Ti7 140.5(3) . . . . ?
Ti6 Ti5 O12 C02I 93.7(3) . . . . ?
Ti6 Ti7 O9 C02V -164.2(3) . . . . ?
Ti6 Ti7 O4 C24 -73.9(19) . . . . ?
Ti6 O13 C01F C01C 74.9(4) . . . . ?
Ti6 O13 C01F C02L -105.3(4) . . . . ?
Ti6 O14 C03A C01I 51.7(12) . . . . ?
Ti6 O14 C03A C01K -130.7(8) . . . . ?
Ti6 O15 C05L C054 -0.7(13) . . . . ?
Ti6 O15 C05L C064 176.6(6) . . . . ?
Ti6 O1 C04T O2 -0.7(8) . . . . ?
Ti6 O1 C04T C055 176.2(3) . . . . ?
Ti2 Ti1 O33 C01A 88.2(4) . . . . ?
Ti2 Ti1 O25 Ti3 132.7(5) . . . . ?
Ti2 Ti1 O25 Ti2A -13.3(6) . . . . ?
Ti2 Ti1 O25 Ti3A 152(2) . . . . ?
Ti2 Ti1 O32 C01O 118.5(4) . . . . ?
Ti2 Ti3 O24 C02U -164.6(3) . . . . ?
Ti2 Ti3 O24 Ti3A 13(5) . . . . ?
Ti2 Ti3 O23 C05E -58.0(10) . . . . ?
Ti2 Ti3 O23 Ti3A 127(3) . . . . ?
Ti2 O22 Ti2A Ti1 -114.2(14) . . . . ?
Ti2 O22 Ti2A Cl09 -40.6(8) . . . . ?
Ti2 O22 Ti2A O25 -113.6(11) . . . . ?
Ti2 O22 Ti2A O26 -73(3) . . . . ?
Ti2 O22 Ti2A O27 116.0(12) . . . . ?
Ti2 O22 Ti2A O017 26.5(6) . . . . ?
Ti2 O22 Ti2A Ti3A -106.3(13) . . . . ?
Ti2 O25 Ti3A Ti4 -20.6(14) . . . . ?
Ti2 O25 Ti3A Cl09 51.1(5) . . . . ?
Ti2 O25 Ti3A O22 -20.2(10) . . . . ?
Ti2 O25 Ti3A O21 6(4) . . . . ?
Ti2 O25 Ti3A O24 -138.8(10) . . . . ?
Ti2 O25 Ti3A O23 120.7(8) . . . . ?
Ti2 O25 Ti3A Ti2A -12.9(6) . . . . ?
Ti2 O26 C02M C03B 82.5(5) . . . . ?
Ti2 O26 C02M C03M -98.6(5) . . . . ?
Ti2 O27 C03G C01L 99.3(5) . . . . ?
Ti2 O27 C03G C02G -87.0(5) . . . . ?
Ti2 O27 Ti2A Ti1 122.4(16) . . . . ?
Ti2 O27 Ti2A Cl09 -20.3(11) . . . . ?
Ti2 O27 Ti2A O22 -104.8(10) . . . . ?
Ti2 O27 Ti2A O25 159.0(17) . . . . ?
Ti2 O27 Ti2A O26 79.4(16) . . . . ?
Ti2 O27 Ti2A O017 -6.7(8) . . . . ?
Ti2 O27 Ti2A Ti3A -146.9(11) . . . . ?
Cl09 Ti3 O23 C05E -26.8(9) . . . . ?
Cl09 Ti3 O23 Ti3A 159(3) . . . . ?
Cl09 Ti2 O017 Ti2A 159.2(16) . . . . ?
O19 Ti4 O20 C01B 170.7(3) . . . . ?
O19 Ti4 O22 Ti3 88.30(19) . . . . ?
O19 Ti4 O22 Ti2 -140.4(3) . . . . ?
O19 Ti4 O22 Ti2A -117.6(17) . . . . ?
O19 Ti4 O22 Ti3A 78.3(11) . . . . ?
O19 Ti4 O00S C023 -12.8(7) . . . . ?
O19 C014 C019 O18 -2.2(5) . . . . ?
O19 C014 C019 O17 177.0(3) . . . . ?
O18 Ti4 O20 C01B -113.1(3) . . . . ?
O18 Ti4 O22 Ti3 34.8(3) . . . . ?
O18 Ti4 O22 Ti2 166.1(3) . . . . ?
O18 Ti4 O22 Ti2A -171.1(17) . . . . ?
O18 Ti4 O22 Ti3A 24.8(11) . . . . ?
O18 Ti4 O00S C023 0.6(4) . . . . ?
O29 Ti8 O8 C01Z 173.1(3) 2_656 . . . ?
O29 Ti8 O7 Ti7 90.71(12) 2_656 . . . ?
O29 Ti8 O7 Ti6 -126.3(3) 2_656 . . . ?
O29 Ti8 O5 C03L -3.9(8) 2_656 . . . ?
O29 C015 C016 O30 -1.6(5) . . . . ?
O29 C015 C016 O31 178.3(3) . . . . ?
O30 Ti8 O8 C01Z -110.1(3) 2_656 . . . ?
O30 Ti8 O7 Ti7 38.4(3) 2_656 . . . ?
O30 Ti8 O7 Ti6 -178.7(2) 2_656 . . . ?
O30 Ti8 O5 C03L 0.5(5) 2_656 . . . ?
O20 Ti4 O22 Ti3 172.54(19) . . . . ?
O20 Ti4 O22 Ti2 -56.2(3) . . . . ?
O20 Ti4 O22 Ti2A -33.4(18) . . . . ?
O20 Ti4 O22 Ti3A 162.6(11) . . . . ?
O20 Ti4 O00S C023 -93.8(4) . . . . ?
O20 C01B C01H C01V 7.6(5) . . . . ?
O20 C01B C01H C02B 179.9(3) . . . . ?
O20 C01B C01J C01R 179.1(3) . . . . ?
O20 C01B C01J C01X -5.5(5) . . . . ?
O16 Ti5 O11 C02A -9.6(8) . . . . ?
O16 Ti5 O10 Ti7 -142.1(3) . . . . ?
O16 Ti5 O10 Ti6 77.38(13) . . . . ?
O16 Ti5 O12 C02I 170.5(3) . . . . ?
O16 C014 C019 O18 178.7(3) . . . . ?
O16 C014 C019 O17 -2.1(5) . . . . ?
O17 Ti5 O11 C02A 2.7(5) . . . . ?
O17 Ti5 O10 Ti7 152.4(2) . . . . ?
O17 Ti5 O10 Ti6 11.9(4) . . . . ?
O17 Ti5 O12 C02I -113.0(3) . . . . ?
O8 Ti8 O7 Ti7 177.61(12) . . . . ?
O8 Ti8 O7 Ti6 -39.4(3) . . . . ?
O8 Ti8 O5 C03L -95.6(5) . . . . ?
O8 C01Z C02C C02O 9.8(7) . . . . ?
O8 C01Z C02C C04G -177.2(4) . . . . ?
O8 C01Z C034 C029 -8.6(6) . . . . ?
O8 C01Z C034 C03S 176.9(4) . . . . ?
O28 Ti1 O33 C01A 164.2(3) . . . . ?
O28 Ti1 O25 Ti3 -139.0(4) . . . . ?
O28 Ti1 O25 Ti2 88.4(2) . . . . ?
O28 Ti1 O25 Ti2A 75.1(8) . . . . ?
O28 Ti1 O25 Ti3A -119(2) . . . . ?
O28 Ti1 O32 C01O -14.7(8) . . . . ?
O28 C015 C016 O30 178.4(3) . . . . ?
O28 C015 C016 O31 -1.6(5) . . . . ?
O33 Ti1 O25 Ti3 -55.1(4) . . . . ?
O33 Ti1 O25 Ti2 172.2(2) . . . . ?
O33 Ti1 O25 Ti2A 159.0(8) . . . . ?
O33 Ti1 O25 Ti3A -36(2) . . . . ?
O33 Ti1 O32 C01O -92.4(4) . . . . ?
O33 C01A C01S C02R -7.2(6) . . . . ?
O33 C01A C01S C03R 177.3(4) . . . . ?
O33 C01A C01Y C02S 8.8(6) . . . . ?
O33 C01A C01Y C02W -178.4(4) . . . . ?
O13 Ti5 O11 C02A 85.0(5) . . . . ?
O13 Ti5 O10 Ti7 129.7(3) . . . . ?
O13 Ti5 O10 Ti6 -10.81(12) . . . . ?
O13 Ti6 O7 Ti8 -138.0(3) . . . . ?
O13 Ti6 O7 Ti7 6.5(3) . . . . ?
O13 Ti6 O14 C03A -63.0(10) . . . . ?
O13 C01F C02L C02F 1.1(6) . . . . ?
O13 C01F C02L C02T 178.1(4) . . . . ?
O7 Ti8 O8 C01Z 86.4(3) . . . . ?
O7 Ti8 O5 C03L 159.4(5) . . . . ?
O7 Ti7 O9 C02V 157.2(3) . . . . ?
O7 Ti7 O4 C24 -10(2) . . . . ?
O7 Ti6 O14 C03A 117.8(9) . . . . ?
O22 Ti4 O20 C01B 83.7(3) . . . . ?
O22 Ti4 O00S C023 159.9(4) . . . . ?
O22 Ti3 O24 C02U 155.6(4) . . . . ?
O22 Ti3 O24 Ti3A -26(5) . . . . ?
O22 Ti3 O23 C05E -2.6(14) . . . . ?
O22 Ti3 O23 Ti3A -177(100) . . . . ?
O22 Ti2 O27 C03G -128.0(4) . . . . ?
O22 Ti2 O27 Ti2A 59.4(8) . . . . ?
O22 Ti2 O017 Ti2A 83.6(15) . . . . ?
O25 Ti1 O33 C01A 79.2(3) . . . . ?
O25 Ti1 O32 C01O 160.2(4) . . . . ?
O25 Ti3 O24 C02U -128.2(4) . . . . ?
O25 Ti3 O24 Ti3A 50(5) . . . . ?
O25 Ti3 O23 C05E -103.7(9) . . . . ?
O25 Ti3 O23 Ti3A 82(3) . . . . ?
O25 Ti2 O27 C03G 158.4(4) . . . . ?
O25 Ti2 O27 Ti2A -14.2(9) . . . . ?
O25 Ti2 O017 Ti2A -175(2) . . . . ?
O31 Ti1 O33 C01A -119.5(3) . . . . ?
O31 Ti1 O25 Ti3 170.6(4) . . . . ?
O31 Ti1 O25 Ti2 37.9(3) . . . . ?
O31 Ti1 O25 Ti2A 24.7(8) . . . . ?
O31 Ti1 O25 Ti3A -170(2) . . . . ?
O31 Ti1 O32 C01O 0.8(4) . . . . ?
O11 Ti5 O10 Ti7 40.4(3) . . . . ?
O11 Ti5 O10 Ti6 -100.06(15) . . . . ?
O11 Ti5 O12 C02I -25.7(3) . . . . ?
O10 Ti5 O11 C02A 161.2(4) . . . . ?
O10 Ti5 O12 C02I 77.9(3) . . . . ?
O10 Ti7 O9 C02V -126.8(4) . . . . ?
O10 Ti7 O4 C24 -109.4(19) . . . . ?
O10 Ti6 O7 Ti8 -163.3(3) . . . . ?
O10 Ti6 O7 Ti7 -18.87(11) . . . . ?
O10 Ti6 O14 C03A 7.5(12) . . . . ?
O12 Ti5 O11 C02A -93.3(5) . . . . ?
O12 Ti5 O10 Ti7 -56.0(3) . . . . ?
O12 Ti5 O10 Ti6 163.50(13) . . . . ?
O00S Ti4 O20 C01B -24.9(3) . . . . ?
O00S Ti4 O22 Ti3 -89.7(2) . . . . ?
O00S Ti4 O22 Ti2 41.6(4) . . . . ?
O00S Ti4 O22 Ti2A 64.4(18) . . . . ?
O00S Ti4 O22 Ti3A -99.7(11) . . . . ?
O00S C023 C02Z C03J -178.3(4) . . . . ?
O00S C023 C02Z C04F 3.4(6) . . . . ?
O26 Ti1 O25 Ti3 127.6(4) . . . . ?
O26 Ti1 O25 Ti2 -5.0(2) . . . . ?
O26 Ti1 O25 Ti2A -18.3(8) . . . . ?
O26 Ti1 O25 Ti3A 147(2) . . . . ?
O26 Ti1 O32 C01O 84.3(4) . . . . ?
O26 Ti2 O27 C03G 86.7(5) . . . . ?
O26 Ti2 O27 Ti2A -85.9(11) . . . . ?
O26 Ti2 O017 Ti2A -105.1(17) . . . . ?
O26 C02M C03B C02Y 2.4(6) . . . . ?
O26 C02M C03B C04J -178.9(4) . . . . ?
O26 C02M C03M C03W -3.1(7) . . . . ?
O26 C02M C03M C04V 179.1(5) . . . . ?
O32 Ti1 O33 C01A -28.5(3) . . . . ?
O32 Ti1 O25 Ti3 42.2(4) . . . . ?
O32 Ti1 O25 Ti2 -90.5(2) . . . . ?
O32 Ti1 O25 Ti2A -103.8(8) . . . . ?
O32 Ti1 O25 Ti3A 62(2) . . . . ?
O32 C01O C01U C02S -7.7(6) . . . . ?
O32 C01O C01U C02X -179.4(3) . . . . ?
O32 C01O C02N C03I 178.5(4) . . . . ?
O32 C01O C02N C03W 3.3(5) . . . . ?
O6 Ti8 O7 Ti7 -2.29(12) . . . . ?
O6 Ti8 O7 Ti6 140.7(3) . . . . ?
O6 Ti8 O5 C03L 84.7(5) . . . . ?
O6 Ti7 O9 C02V 83.4(4) . . . . ?
O6 Ti7 O4 C24 59.2(19) . . . . ?
O6 C043 C04H C04I -2.0(7) . . . . ?
O6 C043 C04H C04Q 175.3(4) . . . . ?
O21 Ti4 O22 Ti3 -4.14(19) . . . . ?
O21 Ti4 O22 Ti2 127.1(3) . . . . ?
O21 Ti4 O22 Ti2A 149.9(18) . . . . ?
O21 Ti4 O22 Ti3A -14.1(11) . . . . ?
O21 Ti4 O00S C023 83.5(4) . . . . ?
O21 Ti3 O24 C02U 81.4(4) . . . . ?
O21 Ti3 O24 Ti3A -101(5) . . . . ?
O21 Ti3 O23 C05E 68.0(9) . . . . ?
O21 Ti3 O23 Ti3A -107(3) . . . . ?
O21 C031 C03H C03D 6.3(7) . . . . ?
O21 C031 C03H C04K -174.6(4) . . . . ?
O21 C031 C042 C04F -6.6(7) . . . . ?
O21 C031 C042 C04R 173.9(4) . . . . ?
O5 Ti8 O8 C01Z -21.1(3) . . . . ?
O5 Ti8 O7 Ti7 -85.27(15) . . . . ?
O5 Ti8 O7 Ti6 57.7(3) . . . . ?
O5 C03L C03O C04I 5.3(7) . . . . ?
O5 C03L C03O C04L -178.3(4) . . . . ?
O9 Ti7 O4 C24 154.5(19) . . . . ?
O24 Ti3 O23 C05E 162.3(9) . . . . ?
O24 Ti3 O23 Ti3A -12(3) . . . . ?
O4 Ti7 O9 C02V -18.0(4) . . . . ?
O27 Ti2 O017 Ti2A -12.0(15) . . . . ?
O23 Ti3 O24 C02U -19.1(5) . . . . ?
O23 Ti3 O24 Ti3A 159(5) . . . . ?
O14 Ti6 O7 Ti8 40.3(4) . . . . ?
O14 Ti6 O7 Ti7 -175.2(2) . . . . ?
O017 Ti2 O27 C03G -15.9(4) . . . . ?
O017 Ti2 O27 Ti2A 171.5(10) . . . . ?
O2 Ti7 O4 C24 -25.8(19) . . . . ?
C01A C01S C02R C020 147.7(4) . . . . ?
C01A C01S C03R C03F 1.7(7) . . . . ?
C01A C01Y C02S C01U -97.8(5) . . . . ?
C01A C01Y C02W C03F 0.5(7) . . . . ?
C01B C01H C01V C01D -96.3(5) . . . . ?
C01B C01H C02B C022 -0.2(6) . . . . ?
C01B C01J C01R C022 2.1(6) . . . . ?
C01B C01J C01X C01L 144.7(4) . . . . ?
C01C C01F C02L C02F -179.1(4) . . . . ?
C01C C01F C02L C02T -2.2(6) . . . . ?
C01D C023 C02Z C03J 4.9(6) . . . . ?
C01D C023 C02Z C04F -173.5(4) . . . . ?
O15 Ti6 O7 Ti8 114.5(3) . . . . ?
O15 Ti6 O7 Ti7 -101.02(14) . . . . ?
O15 Ti6 O14 C03A 33.7(9) . . . . ?
C01F C01C C01Q C01I -103.9(5) . . . . ?
C01F C01C C039 C037 -1.2(7) . . . . ?
C01F C02L C02T C037 -0.7(7) . . . . ?
C01G C02F C02L C01F -94.3(5) . . . . ?
C01G C02F C02L C02T 88.8(5) . . . . ?
C01H C01B C01J C01R -3.4(6) . . . . ?
C01H C01B C01J C01X 171.9(3) . . . . ?
C01I C033 C03V C23 3.6(9) . . . . ?
C01I C033 C03V C19 -178.7(7) . . . . ?
C01J C01B C01H C01V -169.8(4) . . . . ?
C01J C01B C01H C02B 2.5(5) . . . . ?
C01J C01R C022 C02B 0.1(7) . . . . ?
C01J C01R C022 C04N 178.1(4) . . . . ?
C01K C029 C034 C01Z 143.9(4) . . . . ?
C01K C029 C034 C03S -41.8(6) . . . . ?
C01K C23 C03V C033 -4.3(9) . . . . ?
C01K C23 C03V C19 177.9(7) . . . . ?
C01L C028 C032 C03K -4.1(7) . . . . ?
C01L C028 C032 C049 175.4(5) . . . . ?
C01M C01N C02V O9 -5.9(6) . . . . ?
C01M C01N C02V C025 179.5(4) . . . . ?
C01M C01N C03N C045 -178.5(5) . . . . ?
C01M C01T C02I O12 -2.0(6) . . . . ?
C01M C01T C02I C027 176.1(4) . . . . ?
C01M C01T C02J C02D -173.2(4) . . . . ?
C01N C01M C01T C02I 144.3(4) . . . . ?
C01N C01M C01T C02J -40.5(6) . . . . ?
C01N C03N C045 C03Y -1.3(9) . . . . ?
C01N C03N C045 C04W 178.9(6) . . . . ?
C01O C01U C02S C01Y 55.5(6) . . . . ?
C01O C01U C02X C02Q 0.8(6) . . . . ?
C01O C02N C03I C02Q 1.1(7) . . . . ?
C01O C02N C03W C03M 88.6(5) . . . . ?
C01Q C01C C01F O13 1.3(6) . . . . ?
C01Q C01C C01F C02L -178.5(4) . . . . ?
C01Q C01C C039 C037 -179.7(4) . . . . ?
C01Q C01I C033 C03V -175.5(5) . . . . ?
C01Q C01I C03A O14 -11.7(7) . . . . ?
C01Q C01I C03A C01K 170.8(4) . . . . ?
C01R C01J C01X C01L -40.2(5) . . . . ?
C01R C022 C02B C01H -1.1(7) . . . . ?
C01R C022 C04N C05G -117.4(6) . . . . ?
C01R C022 C04N C063 132.4(7) . . . . ?
C01R C022 C04N C066 -6.5(9) . . . . ?
C01S C01A C01Y C02S -169.7(4) . . . . ?
C01S C01A C01Y C02W 3.2(6) . . . . ?
C01T C01M C01N C02V -103.3(5) . . . . ?
C01T C01M C01N C03N 77.7(6) . . . . ?
C01U C01O C02N C03I 1.5(6) . . . . ?
C01U C01O C02N C03W -173.7(4) . . . . ?
C01V C01D C023 O00S -9.8(6) . . . . ?
C01V C01D C023 C02Z 167.0(4) . . . . ?
C01V C01D C036 C024 -170.0(4) . . . . ?
C01V C01H C02B C022 172.3(4) . . . . ?
C01X C01J C01R C022 -173.1(4) . . . . ?
C01X C01L C028 C032 179.4(4) . . . . ?
C01X C01L C03G O27 -3.6(6) . . . . ?
C01X C01L C03G C02G -177.1(4) . . . . ?
C01Y C01A C01S C02R 171.3(4) . . . . ?
C01Y C01A C01S C03R -4.2(6) . . . . ?
C01Y C02W C03F C03R -2.9(8) . . . . ?
C01Y C02W C03F C04C 179.3(5) . . . . ?
C01Z C02C C02O C026 -98.8(6) . . . . ?
C01Z C02C C04G C04B -0.9(8) . . . . ?
C01Z C034 C03S C04B 1.4(7) . . . . ?
C020 C02P C03T C044 180.0(5) . . . . ?
C020 C02P C03T C35 -1.0(8) . . . . ?
C021 C01G C02A O11 -176.0(3) . . . . ?
C021 C01G C02A C01P 7.1(6) . . . . ?
C021 C01G C02F C02L -93.1(5) . . . . ?
C021 C01W C02K C01P 3.4(7) . . . . ?
C021 C01W C040 C051 -173.1(5) . . . . ?
C021 C01W C040 C056 66.0(6) . . . . ?
C021 C01W C040 C059 -54.2(7) . . . . ?
C023 C01D C01V C01H 55.6(6) . . . . ?
C023 C01D C036 C024 2.1(6) . . . . ?
C023 C02Z C03J C024 -2.4(7) . . . . ?
C023 C02Z C04F C042 90.5(5) . . . . ?
C025 C03Y C045 C03N -1.0(9) . . . . ?
C025 C03Y C045 C04W 178.9(6) . . . . ?
C026 C03L C03O C04I -172.9(4) . . . . ?
C026 C03L C03O C04L 3.5(7) . . . . ?
C026 C03U C048 C04L 2.1(9) . . . . ?
C026 C03U C048 C04Z 179.4(6) . . . . ?
C028 C01L C01X C01J 78.2(5) . . . . ?
C028 C01L C03G O27 172.8(4) . . . . ?
C028 C01L C03G C02G -0.7(6) . . . . ?
C028 C032 C03K C02G 3.2(7) . . . . ?
C028 C032 C049 C8 -55.2(9) . . . . ?
C028 C032 C049 C9 61.0(8) . . . . ?
C028 C032 C049 C7 -178.4(9) . . . . ?
C028 C032 C049 C34 124.5(12) . . . . ?
C028 C032 C049 C37 -6.4(15) . . . . ?
C028 C032 C049 C36 -132.2(15) . . . . ?
C029 C01K C23 C03V 175.7(5) . . . . ?
C029 C01K C03A O14 12.3(7) . . . . ?
C029 C01K C03A C01I -170.2(4) . . . . ?
C029 C034 C03S C04B -173.1(5) . . . . ?
C02A C01G C021 C01W -1.1(6) . . . . ?
C02A C01G C02F C02L 88.6(5) . . . . ?
C02A C01P C02K C01W 2.1(6) . . . . ?
C02A C01P C03E C027 60.0(6) . . . . ?
C02B C01H C01V C01D 91.7(5) . . . . ?
C02B C022 C04N C05G 60.5(6) . . . . ?
C02B C022 C04N C063 -49.7(8) . . . . ?
C02B C022 C04N C066 171.5(7) . . . . ?
C02C C01Z C034 C029 169.5(4) . . . . ?
C02C C01Z C034 C03S -5.0(6) . . . . ?
O1 Ti6 O7 Ti8 -58.6(3) . . . . ?
O1 Ti6 O7 Ti7 85.83(16) . . . . ?
O1 Ti6 O14 C03A -150.2(9) . . . . ?
C02F C01G C021 C01W -179.5(4) . . . . ?
C02F C01G C02A O11 2.3(5) . . . . ?
C02F C01G C02A C01P -174.5(4) . . . . ?
C02F C02L C02T C037 176.4(4) . . . . ?
C02G C02Y C03B C02M -99.1(5) . . . . ?
C02G C02Y C03B C04J 82.2(6) . . . . ?
C02H C03D C03H C031 -103.7(5) . . . . ?
C02H C03D C03H C04K 77.2(6) . . . . ?
C02I C01T C02J C02D 2.0(6) . . . . ?
C02I C027 C030 C02D 1.7(7) . . . . ?
C02I C027 C03E C01P -93.9(5) . . . . ?
C02J C01T C02I O12 -177.4(4) . . . . ?
C02J C01T C02I C027 0.7(6) . . . . ?
C02J C02D C030 C027 0.8(7) . . . . ?
C02J C02D C1 C3 132.5(6) . . . . ?
C02J C02D C1 C2 -122.1(6) . . . . ?
C02J C02D C1 C4 1.2(9) . . . . ?
C02K C01P C02A O11 175.7(4) . . . . ?
C02K C01P C02A C01G -7.6(6) . . . . ?
C02K C01P C03E C027 -129.7(4) . . . . ?
C02K C01W C021 C01G -3.9(7) . . . . ?
C02K C01W C040 C051 8.4(7) . . . . ?
C02K C01W C040 C056 -112.5(6) . . . . ?
C02K C01W C040 C059 127.3(6) . . . . ?
C02L C02T C037 C039 2.5(8) . . . . ?
C02L C02T C037 C041 -177.6(5) . . . . ?
C02M C03B C04J C057 -1.6(9) . . . . ?
C02M C03M C03W C02N -93.4(5) . . . . ?
C02M C03M C04V C057 1.2(9) . . . . ?
C02N C01O C01U C02S 169.3(4) . . . . ?
C02N C01O C01U C02X -2.4(6) . . . . ?
C02O C026 C03L O5 -10.5(6) . . . . ?
C02O C026 C03L C03O 167.7(4) . . . . ?
C02O C026 C03U C048 -170.8(5) . . . . ?
C02O C02C C04G C04B 172.3(5) . . . . ?
C02P C020 C02R C01S 80.6(5) . . . . ?
C02P C020 C02U O24 173.2(4) . . . . ?
C02P C020 C02U C02H -0.8(6) . . . . ?
C02P C03T C044 C22 -15.2(10) . . . . ?
C02P C03T C044 C20 -133.4(7) . . . . ?
C02P C03T C044 C21 108.2(7) . . . . ?
C02P C03T C35 C02H 0.0(8) . . . . ?
C02R C01S C03R C03F -173.6(4) . . . . ?
C02R C020 C02P C03T 177.8(4) . . . . ?
C02R C020 C02U O24 -3.2(6) . . . . ?
C02R C020 C02U C02H -177.2(4) . . . . ?
C02S C01U C02X C02Q -171.1(4) . . . . ?
C02S C01Y C02W C03F 173.4(4) . . . . ?
C02T C037 C039 C01C -1.6(7) . . . . ?
C02T C037 C041 C04D 177.4(5) . . . . ?
C02T C037 C041 C04E -62.0(7) . . . . ?
C02T C037 C041 C04P 58.7(7) . . . . ?
C02U O24 Ti3A Ti4 116.6(10) . . . . ?
C02U O24 Ti3A O22 151.8(8) . . . . ?
C02U O24 Ti3A O25 -122.4(11) . . . . ?
C02U O24 Ti3A O21 75.5(13) . . . . ?
C02U O24 Ti3A O23 -16.6(11) . . . . ?
C02U O24 Ti3A Ti2A -161.8(6) . . . . ?
C02U C020 C02P C03T 1.4(7) . . . . ?
C02U C020 C02R C01S -103.1(5) . . . . ?
C02U C02H C03D C03H 87.5(5) . . . . ?
C02U C02H C35 C03T 0.6(7) . . . . ?
C02V C01N C03N C045 2.4(8) . . . . ?
C02V C025 C03P C035 87.9(5) . . . . ?
C02V C025 C03Y C045 1.9(8) . . . . ?
C02W C01Y C02S C01U 89.6(5) . . . . ?
C02W C03F C03R C01S 1.8(8) . . . . ?
C02W C03F C04C C05M -57.3(8) . . . . ?
C02W C03F C04C C05Q 62.5(7) . . . . ?
C02W C03F C04C C062 -177.1(6) . . . . ?
C02X C01U C02S C01Y -133.0(4) . . . . ?
C02X C02Q C03I C02N -2.5(7) . . . . ?
C02X C02Q C047 C05A 10.3(8) . . . . ?
C02X C02Q C047 C05D -113.7(6) . . . . ?
C02X C02Q C047 C05F 126.9(6) . . . . ?
C02Y C02G C03G O27 3.2(6) . . . . ?
C02Y C02G C03G C01L 176.9(4) . . . . ?
C02Y C02G C03K C032 -178.2(4) . . . . ?
C02Y C03B C04J C057 177.1(6) . . . . ?
C030 C027 C02I O12 175.6(4) . . . . ?
C030 C027 C02I C01T -2.5(6) . . . . ?
C030 C027 C03E C01P 95.5(5) . . . . ?
C030 C02D C02J C01T -2.8(7) . . . . ?
C030 C02D C1 C3 -49.3(8) . . . . ?
C030 C02D C1 C2 56.1(7) . . . . ?
C030 C02D C1 C4 179.4(7) . . . . ?
C031 C03H C04K C04U 1.1(8) . . . . ?
C031 C042 C04F C02Z -88.3(5) . . . . ?
C031 C042 C04R C04U 0.2(8) . . . . ?
C033 C01I C01Q C01C -106.9(5) . . . . ?
C033 C01I C03A O14 171.3(5) . . . . ?
C033 C01I C03A C01K -6.2(7) . . . . ?
C033 C03V C19 C5 131.4(12) . . . . ?
C033 C03V C19 C15 -9.4(16) . . . . ?
C033 C03V C19 C6 -113.7(10) . . . . ?
C033 C03V C19 C31 -177(2) . . . . ?
C033 C03V C19 C32 -54.0(17) . . . . ?
C033 C03V C19 C33 53.0(12) . . . . ?
C034 C01Z C02C C02O -168.3(4) . . . . ?
C034 C01Z C02C C04G 4.8(7) . . . . ?
C034 C03S C04B C04G 2.3(8) . . . . ?
C034 C03S C04B C04S -179.7(5) . . . . ?
C035 C043 C04H C04I 178.0(4) . . . . ?
C035 C043 C04H C04Q -4.7(7) . . . . ?
C035 C04M C04O C04Q -3.5(9) . . . . ?
C035 C04M C04O C05O 175.4(7) . . . . ?
C036 C01D C01V C01H -132.8(4) . . . . ?
C036 C01D C023 O00S 178.5(3) . . . . ?
C036 C01D C023 C02Z -4.7(6) . . . . ?
C036 C024 C03J C02Z 0.0(7) . . . . ?
C036 C024 C046 C04Y -177.1(5) . . . . ?
C036 C024 C046 C053 62.0(6) . . . . ?
C036 C024 C046 C058 -56.3(7) . . . . ?
C23 C01K C029 C034 96.8(5) . . . . ?
C23 C01K C03A O14 -172.0(5) . . . . ?
C23 C01K C03A C01I 5.5(7) . . . . ?
C23 C03V C19 C5 -50.9(15) . . . . ?
C23 C03V C19 C15 168.3(11) . . . . ?
C23 C03V C19 C6 64.0(10) . . . . ?
C23 C03V C19 C31 0(2) . . . . ?
C23 C03V C19 C32 123.7(14) . . . . ?
C23 C03V C19 C33 -129.3(10) . . . . ?
C039 C01C C01F O13 -177.2(4) . . . . ?
C039 C01C C01F C02L 3.1(6) . . . . ?
C039 C01C C01Q C01I 74.6(5) . . . . ?
C039 C037 C041 C04D -2.7(8) . . . . ?
C039 C037 C041 C04E 117.9(6) . . . . ?
C039 C037 C041 C04P -121.4(6) . . . . ?
C03A C01I C01Q C01C 76.2(5) . . . . ?
C03A C01I C033 C03V 1.5(8) . . . . ?
C03A C01K C029 C034 -87.7(5) . . . . ?
C03A C01K C23 C03V -0.1(8) . . . . ?
C03B C02M C03M C03W 175.7(4) . . . . ?
C03B C02M C03M C04V -2.1(7) . . . . ?
C03B C04J C057 C04V 0.8(11) . . . . ?
C03B C04J C057 C06A 179.4(9) . . . . ?
C03D C02H C02U O24 5.1(6) . . . . ?
C03D C02H C02U C020 179.1(4) . . . . ?
C03D C02H C35 C03T -178.7(5) . . . . ?
C03D C03H C04K C04U -179.7(5) . . . . ?
C03E C01P C02A O11 -13.6(6) . . . . ?
C03E C01P C02A C01G 163.2(4) . . . . ?
C03E C01P C02K C01W -168.8(4) . . . . ?
C03E C027 C02I O12 4.7(6) . . . . ?
C03E C027 C02I C01T -173.3(4) . . . . ?
C03E C027 C030 C02D 172.9(4) . . . . ?
C03G O27 Ti2A Ti1 112.5(11) . . . . ?
C03G O27 Ti2A Cl09 -30.3(18) . . . . ?
C03G O27 Ti2A O22 -114.7(11) . . . . ?
C03G O27 Ti2A O25 149.1(10) . . . . ?
C03G O27 Ti2A O26 69.4(11) . . . . ?
C03G O27 Ti2A O017 -16.6(6) . . . . ?
C03G O27 Ti2A Ti3A -156.8(9) . . . . ?
C03G C01L C01X C01J -105.5(5) . . . . ?
C03G C01L C028 C032 2.9(6) . . . . ?
C03G C02G C02Y C03B 90.2(5) . . . . ?
C03G C02G C03K C032 -1.1(7) . . . . ?
C03H C031 C042 C04F 174.4(4) . . . . ?
C03H C031 C042 C04R -5.1(7) . . . . ?
C03H C04K C04U C04R -5.8(9) . . . . ?
C03H C04K C04U C050 175.1(5) . . . . ?
C03I C02N C03W C03M -86.6(5) . . . . ?
C03I C02Q C02X C01U 1.6(7) . . . . ?
C03I C02Q C047 C05A -174.3(5) . . . . ?
C03I C02Q C047 C05D 61.6(7) . . . . ?
C03I C02Q C047 C05F -57.7(7) . . . . ?
C03J C024 C036 C01D 0.2(6) . . . . ?
C03J C024 C046 C04Y 2.1(7) . . . . ?
C03J C024 C046 C053 -118.9(6) . . . . ?
C03J C024 C046 C058 122.8(6) . . . . ?
C03J C02Z C04F C042 -87.8(5) . . . . ?
C03K C02G C02Y C03B -92.8(5) . . . . ?
C03K C02G C03G O27 -173.9(4) . . . . ?
C03K C02G C03G C01L -0.2(6) . . . . ?
C03K C032 C049 C8 124.3(8) . . . . ?
C03K C032 C049 C9 -119.5(7) . . . . ?
C03K C032 C049 C7 1.1(10) . . . . ?
C03K C032 C049 C34 -56.0(13) . . . . ?
C03K C032 C049 C37 173.1(14) . . . . ?
C03K C032 C049 C36 47.3(16) . . . . ?
C03L C026 C02O C02C 58.9(6) . . . . ?
C03L C026 C03U C048 1.3(8) . . . . ?
C03L C03O C04I C04H 86.2(6) . . . . ?
C03L C03O C04L C048 0.2(8) . . . . ?
C03M C02M C03B C02Y -176.4(4) . . . . ?
C03M C02M C03B C04J 2.3(7) . . . . ?
C03M C04V C057 C04J -0.6(11) . . . . ?
C03M C04V C057 C06A -179.3(9) . . . . ?
C03N C01N C02V O9 173.3(4) . . . . ?
C03N C01N C02V C025 -1.4(7) . . . . ?
C03N C045 C04W C26 158.4(9) . . . . ?
C03N C045 C04W C25 -52.9(12) . . . . ?
C03N C045 C04W C27 53.9(10) . . . . ?
C03P C025 C02V O9 5.6(6) . . . . ?
C03P C025 C02V C01N -179.7(4) . . . . ?
C03P C025 C03Y C045 -179.1(5) . . . . ?
C03P C035 C043 O6 2.8(6) . . . . ?
C03P C035 C043 C04H -177.2(4) . . . . ?
C03P C035 C04M C04O -178.5(5) . . . . ?
C03R C01S C02R C020 -37.0(6) . . . . ?
C03R C03F C04C C05M 125.1(7) . . . . ?
C03R C03F C04C C05Q -115.1(7) . . . . ?
C03R C03F C04C C062 5.2(9) . . . . ?
C03S C04B C04G C02C -2.6(9) . . . . ?
C03S C04B C04S C05V -118.8(8) . . . . ?
C03S C04B C04S C06B 119.8(8) . . . . ?
C03S C04B C04S C06F -0.6(10) . . . . ?
C03U C026 C02O C02C -129.4(5) . . . . ?
C03U C026 C03L O5 177.5(4) . . . . ?
C03U C026 C03L C03O -4.3(7) . . . . ?
C03U C048 C04L C03O -3.0(10) . . . . ?
C03U C048 C04Z C10 -110.4(11) . . . . ?
C03U C048 C04Z C06J 16.0(12) . . . . ?
C03U C048 C04Z C06K 125.8(7) . . . . ?
C03U C048 C04Z C28 57(2) . . . . ?
C03U C048 C04Z C29 -60.7(11) . . . . ?
C03U C048 C04Z C30 -153.8(11) . . . . ?
C03W C02N C03I C02Q 176.2(4) . . . . ?
C03W C03M C04V C057 -176.7(6) . . . . ?
C1 C02D C02J C01T 175.4(4) . . . . ?
C1 C02D C030 C027 -177.4(4) . . . . ?
C03Y C025 C02V O9 -175.4(4) . . . . ?
C03Y C025 C02V C01N -0.7(7) . . . . ?
C03Y C025 C03P C035 -91.1(5) . . . . ?
C03Y C045 C04W C26 -21.5(12) . . . . ?
C03Y C045 C04W C25 127.3(9) . . . . ?
C03Y C045 C04W C27 -126.0(9) . . . . ?
C040 C01W C021 C01G 177.5(4) . . . . ?
C040 C01W C02K C01P -178.1(4) . . . . ?
C041 C037 C039 C01C 178.6(5) . . . . ?
C042 C031 C03H C03D -174.7(4) . . . . ?
C042 C031 C03H C04K 4.5(7) . . . . ?
C042 C04R C04U C04K 5.1(9) . . . . ?
C042 C04R C04U C050 -175.8(6) . . . . ?
C043 C035 C03P C025 -100.1(5) . . . . ?
C043 C035 C04M C04O 1.3(8) . . . . ?
C043 C04H C04I C03O -91.0(6) . . . . ?
C043 C04H C04Q C04O 2.4(8) . . . . ?
C044 C03T C35 C02H 179.0(5) . . . . ?
C046 C024 C036 C01D 179.4(4) . . . . ?
C046 C024 C03J C02Z -179.2(4) . . . . ?
C047 C02Q C02X C01U 176.9(5) . . . . ?
C047 C02Q C03I C02N -178.2(5) . . . . ?
C049 C032 C03K C02G -176.4(5) . . . . ?
C04C C03F C03R C01S 179.5(5) . . . . ?
C04F C02Z C03J C024 175.9(4) . . . . ?
C04F C042 C04R C04U -179.3(5) . . . . ?
C04G C02C C02O C026 88.3(6) . . . . ?
C04G C04B C04S C05V 59.2(9) . . . . ?
C04G C04B C04S C06B -62.3(9) . . . . ?
C04G C04B C04S C06F 177.3(8) . . . . ?
C04I C03O C04L C048 176.6(5) . . . . ?
C04I C04H C04Q C04O 179.8(6) . . . . ?
C04J C057 C06A C17 10.5(17) . . . . ?
C04J C057 C06A C18 -144.2(10) . . . . ?
C04J C057 C06A C16 112.2(9) . . . . ?
C04K C04U C050 C05I 174.3(6) . . . . ?
C04K C04U C050 C05N 51.4(8) . . . . ?
C04K C04U C050 C05X -70.1(9) . . . . ?
C04L C03O C04I C04H -90.0(6) . . . . ?
C04L C048 C04Z C10 66.8(12) . . . . ?
C04L C048 C04Z C06J -166.8(9) . . . . ?
C04L C048 C04Z C06K -57.1(9) . . . . ?
C04L C048 C04Z C28 -126(2) . . . . ?
C04L C048 C04Z C29 116.5(10) . . . . ?
C04L C048 C04Z C30 23.3(13) . . . . ?
C04M C035 C03P C025 79.7(5) . . . . ?
C04M C035 C043 O6 -177.1(4) . . . . ?
C04M C035 C043 C04H 2.9(7) . . . . ?
C04M C04O C04Q C04H 1.6(10) . . . . ?
C04M C04O C05O C13 44.6(12) . . . . ?
C04M C04O C05O C11 178.3(8) . . . . ?
C04M C04O C05O C12 -66.5(10) . . . . ?
C04N C022 C02B C01H -179.1(4) . . . . ?
C04Q C04H C04I C03O 91.7(6) . . . . ?
C04Q C04O C05O C13 -136.6(9) . . . . ?
C04Q C04O C05O C11 -2.9(12) . . . . ?
C04Q C04O C05O C12 112.4(9) . . . . ?
C04R C042 C04F C02Z 91.2(6) . . . . ?
C04R C04U C050 C05I -4.8(10) . . . . ?
C04R C04U C050 C05N -127.6(8) . . . . ?
C04R C04U C050 C05X 110.8(9) . . . . ?
C04S C04B C04G C02C 179.4(6) . . . . ?
C04V C03M C03W C02N 84.3(6) . . . . ?
C04V C057 C06A C17 -170.9(10) . . . . ?
C04V C057 C06A C18 34.4(17) . . . . ?
C04V C057 C06A C16 -69.2(11) . . . . ?
C04Z C048 C04L C03O 179.8(6) . . . . ?
C05O C04O C04Q C04H -177.3(6) . . . . ?
Ti2A Ti1 O33 C01A 98.8(6) . . . . ?
Ti2A Ti1 O25 Ti3 145.9(9) . . . . ?
Ti2A Ti1 O25 Ti2 13.3(6) . . . . ?
Ti2A Ti1 O25 Ti3A 165(2) . . . . ?
Ti2A Ti1 O32 C01O 121.2(4) . . . . ?
Ti2A O25 Ti3A Ti4 -7.8(16) . . . . ?
Ti2A O25 Ti3A Cl09 63.9(9) . . . . ?
Ti2A O25 Ti3A O22 -7.3(13) . . . . ?
Ti2A O25 Ti3A O21 19(4) . . . . ?
Ti2A O25 Ti3A O24 -125.9(13) . . . . ?
Ti2A O25 Ti3A O23 133.6(11) . . . . ?
Ti2A O26 C02M C03B 68.2(10) . . . . ?
Ti2A O26 C02M C03M -113.0(9) . . . . ?
Ti2A O27 C03G C01L 102.7(6) . . . . ?
Ti2A O27 C03G C02G -83.6(7) . . . . ?
Ti3A Ti4 O20 C01B 100.8(10) . . . . ?
Ti3A Ti4 O22 Ti3 10.0(10) . . . . ?
Ti3A Ti4 O22 Ti2 141.3(12) . . . . ?
Ti3A Ti4 O22 Ti2A 164(2) . . . . ?
Ti3A Ti4 O00S C023 119.3(5) . . . . ?
Ti3A O22 Ti2A Ti1 -7.9(15) . . . . ?
Ti3A O22 Ti2A Cl09 65.8(11) . . . . ?
Ti3A O22 Ti2A O25 -7.3(13) . . . . ?
Ti3A O22 Ti2A O26 33(3) . . . . ?
Ti3A O22 Ti2A O27 -137.7(15) . . . . ?
Ti3A O22 Ti2A O017 132.8(11) . . . . ?
Ti3A O21 C031 C03H 68.6(13) . . . . ?
Ti3A O21 C031 C042 -110.4(13) . . . . ?
Ti3A O24 C02U C020 101.5(9) . . . . ?
Ti3A O24 C02U C02H -84.6(9) . . . . ?
Ti3A O23 C05E C05H 100.2(18) . . . . ?
Ti3A O23 C05E C05S -133.6(17) . . . . ?
C35 C02H C02U O24 -174.2(4) . . . . ?
C35 C02H C02U C020 -0.2(7) . . . . ?
C35 C02H C03D C03H -93.2(5) . . . . ?
C35 C03T C044 C22 165.8(8) . . . . ?
C35 C03T C044 C20 47.7(8) . . . . ?
C35 C03T C044 C21 -70.8(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.131 0.250 531.5 218.2 ?
2 0.000 0.131 0.750 531.5 218.1 ?
3 -0.894 -0.856 -0.616 10469.0 3684.8 ?
4 0.127 0.014 0.494 12.9 0.0 ?
5 0.127 -0.014 0.994 12.9 0.0 ?
6 0.215 0.015 0.258 24.6 0.0 ?
7 0.215 -0.015 0.758 24.6 0.0 ?
8 0.237 0.303 0.967 19.5 0.0 ?
9 0.237 0.697 0.467 19.5 0.0 ?
10 0.230 0.354 0.780 8.9 0.0 ?
11 0.230 0.646 0.280 8.9 0.0 ?
12 0.263 0.197 0.033 19.5 0.0 ?
13 0.263 0.803 0.533 19.5 0.0 ?
14 0.285 0.485 0.742 24.6 0.0 ?
15 0.285 0.515 0.242 24.6 0.0 ?
16 0.270 0.146 0.220 8.9 0.0 ?
17 0.270 0.854 0.720 8.9 0.0 ?
18 0.373 0.486 0.506 12.9 0.0 ?
19 0.373 0.514 0.006 12.9 0.0 ?
20 0.500 0.369 0.250 531.5 216.4 ?
21 0.500 0.631 0.750 531.5 216.3 ?
22 0.627 0.486 0.994 12.9 0.0 ?
23 0.627 0.514 0.494 12.9 0.0 ?
24 0.715 0.485 0.758 24.6 0.0 ?
25 0.715 0.515 0.258 24.6 0.0 ?
26 0.737 0.197 0.467 19.5 0.0 ?
27 0.737 0.803 0.967 19.5 0.0 ?
28 0.730 0.146 0.280 8.9 0.0 ?
29 0.730 0.854 0.780 8.9 0.0 ?
30 0.763 0.303 0.533 19.5 0.0 ?
31 0.763 0.697 0.033 19.5 0.0 ?
32 0.785 0.015 0.242 24.6 0.0 ?
33 0.785 -0.015 0.742 24.6 0.0 ?
34 0.770 0.354 0.720 8.9 0.0 ?
35 0.770 0.646 0.220 8.9 0.0 ?
36 0.873 -0.014 0.506 12.9 0.0 ?
37 0.873 0.014 0.006 12.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-HCla
_database_code_depnum_ccdc_archive 'CCDC 2287668'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti16L4-1-HCla       
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT084_Ti16L4-1-HCla       
; 
PROBLEM:High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE:After the crystal was immersed in acid and alkali, 
cracks appeared on the surface of the crystal, 
and the high-angle diffraction points disappeared, 
resulting in poor diffraction data collected.
;
_vrf_PLAT242_Ti16L4-1-HCla       
; 
PROBLEM:Low   'MainMol' Ueq as Compared to Neighbors of         C1 Check
RESPONSE:The C1 atom is connected to the terminal chloride ion on chloroacetic acid, which is somewhat disordered and has a high temperature factor, leading to the occurrence of this warning.
;
_vrf_PLAT341_Ti16L4-1-HCla       
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02979 Ang
RESPONSE:This error is due to the presence of many disordered
tert butyl  groups and solvent molecules in the structure.
;
# end Validation Reply Form
_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C380 H452 Cl4 O72 Ti16, 30[H2O], 16[H2O], 2[H2O], 2[H2O]'
_chemical_formula_sum            'C380 H552 Cl4 O122 Ti16'
_chemical_formula_weight         7980.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0300 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.051(3)
_cell_length_b                   32.810(3)
_cell_length_c                   37.614(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.050(3)
_cell_angle_gamma                90
_cell_volume                     43661(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      38.886
_cell_measurement_theta_min      3.068
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16912
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1644
_diffrn_reflns_av_unetI/netI     0.1401
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            146370
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        42.494
_diffrn_reflns_theta_max         42.494
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III 28detector'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13036
_reflns_number_total             23005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2481
_refine_ls_number_reflns         23005
_refine_ls_number_restraints     917
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.1329
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3450
_refine_ls_wR_factor_ref         0.3742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-C66
 1.45 with sigma of 0.01
 O2-C66
 1.5 with sigma of 0.01
 C95-C96
 2.3 with sigma of 0.01
 C66-C82
 1.45 with sigma of 0.01
 C86-C73
 1.5 with sigma of 0.01
 C91-C97
 2.3 with sigma of 0.01
 C25-C64
 2.3 with sigma of 0.01
 C25-C28
 2.3 with sigma of 0.01
 C42-C43
 1.5 with sigma of 0.01
 C78-C79
 1.5 with sigma of 0.01
 C80-C79
 1.5 with sigma of 0.01
 C87-C67
 2.3 with sigma of 0.01
 C74-C41
 2.3 with sigma of 0.01
 C27-C62 \\sim C27-C28
 with sigma of 0.02
 C27-C65 \\sim C27-C25
 with sigma of 0.02
 C27-C63 \\sim C27-C64
 with sigma of 0.02
 C31-C36 \\sim C31-C35
 with sigma of 0.02
 C31-C34 \\sim C31-C33
 with sigma of 0.02
 C31-C32 \\sim C31-C37
 with sigma of 0.02
 C48-C57 \\sim C48-C56
 with sigma of 0.02
 C48-C55 \\sim C48-C60
 with sigma of 0.02
 C48-C59 \\sim C48-C58
 with sigma of 0.02
 C51-C52 \\sim C51-C54
 with sigma of 0.02
 C51-C50 \\sim C51-C53
 with sigma of 0.02
 C51-C38 \\sim C51-C49
 with sigma of 0.02
 C04Z-C75 \\sim C04Z-C41
 with sigma of 0.02
 C04Z-C76 \\sim C04Z-C70
 with sigma of 0.02
 C04Z-C69 \\sim C04Z-C74
 with sigma of 0.02
 C86-C68 \\sim C86-C87
 with sigma of 0.02
 C86-C77 \\sim C86-C88
 with sigma of 0.02
 C86-C73 \\sim C86-C67
 with sigma of 0.02
 C20-C23 \\sim C20-C26
 with sigma of 0.02
 C20-C22 \\sim C20-C19
 with sigma of 0.02
 C20-C102 \\sim C20-C24
 with sigma of 0.02
 C13-C14 \\sim C12-C14
 with sigma of 0.02
 C104-C14 \\sim C103-C14
 with sigma of 0.02
 C11-C14 \\sim C105-C14
 with sigma of 0.02
 C21-C95 \\sim C21-C97
 with sigma of 0.02
 C21-C96 \\sim C21-C91
 with sigma of 0.02
 C21-C93 \\sim C21-C94
 with sigma of 0.02
 C98-C048 \\sim C99-C048
 with sigma of 0.02
 C100-C048 \\sim C84-C048
 with sigma of 0.02
 C048-C90 \\sim C048-C101
 with sigma of 0.02
 C72-C4 \\sim C72-C3
 with sigma of 0.02
 C72-C6 \\sim C72-C5
 with sigma of 0.02
 C72-C2 \\sim C72-C111
 with sigma of 0.02
3. Rigid bond restraints
 O2, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C111 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C98 \\sim C99 \\sim C100 \\sim C84 \\sim C90 \\sim C101: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C81 \\sim C66 \\sim C82 \\sim O2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C61 \\sim C27 \\sim C29 \\sim C30 \\sim C62 \\sim C63 \\sim C65 \\sim C64 \\sim
C25 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C21 \\sim C95 \\sim C96 \\sim C93: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C31 \\sim C32 \\sim C34 \\sim C36 \\sim C33 \\sim C35 \\sim C37: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C48 \\sim C55 \\sim C57 \\sim C59 \\sim C56 \\sim C58 \\sim C60: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C38 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C74 \\sim C75 \\sim C41 \\sim C76 \\sim C70 \\sim C69: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C77 \\sim C88 \\sim C73 \\sim C67 \\sim C68 \\sim C86 \\sim C87: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C78 \\sim C79 \\sim C80: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C19 \\sim C23 \\sim C26 \\sim C20 \\sim C22 \\sim C24 \\sim C102: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C103 \\sim C104 \\sim C105 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C91 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C89) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C81) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C92) \\sim Ueq,
Uanis(C98) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C106)
\\sim Ueq, Uanis(C107) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C111) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C62, C63, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C64, C25, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C34, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C35, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C57, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, C58, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C50, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C54, C53, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75, C76, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C70, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C77, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87, C88, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C22, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C19, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C104, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C103, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C95, C96, C93
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C91, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C98, C100, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C99, C84, C101
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(1)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(2)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(2)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(3)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(3)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(4)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(4)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(5)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(5)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=1-FVAR(6)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(6)
 Sof(O2)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=Sof(C66)=Sof(H66)=1-FVAR(7)
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C79)=Sof(H79)=Sof(C78)=Sof(H78A)=
 Sof(H78B)=Sof(H78C)=Sof(O1)=FVAR(7)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(8)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C102)=Sof(H10L)=Sof(H10M)=Sof(H10N)=FVAR(8)
 Sof(C103)=Sof(H10O)=Sof(H10P)=Sof(H10Q)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C105)=Sof(H10R)=Sof(H10S)=Sof(H10T)=1-FVAR(9)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C104)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(9)
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=1-FVAR(10)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(10)
 Sof(C101)=Sof(H10U)=Sof(H10V)=Sof(H10W)=Sof(C99)=Sof(H99A)=Sof(H99B)=
 Sof(H99C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=1-FVAR(11)
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C100)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(11)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(12)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(12)
 Fixed Sof: H1BC(0.75) H1BD(0.75) H1AA(0.25) H1AB(0.25) Cl3(0.75) Cl2(0.25)
7.a Riding coordinates:
 C04P(H04A,H04B,H04D), C71(H71A,H71B,H71C), C04Y(H04E,H04F,H04H), C13(H13A,
 H13B,H13C), C17(H17A,H17B,H17C), C109(H10A,H10B,H10C), C05F(H05A,H05B,H05C),
 C05G(H05D,H05E,H05F), C4(H4A,H4B,H4C), C75(H75A,H75B,H75C), C18(H18A,H18B,
 H18C), C98(H98A,H98B,H98C), C05Q(H05G,H05H,H05I), C76(H76A,H76B,H76C),
 C83(H83A,H83B,H83C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C),
  C100(H10D,H10E,H10F), C06C(H06A,H06B,H06C), C2(H2A,H2B,H2C), C52(H52A,H52B,
 H52C), C16(H16A,H16B,H16C), C50(H50A,H50B,H50C), C104(H10G,H10H,H10I),
 C69(H69A,H69B,H69C), C11(H11A,H11B,H11C), C044(H04M,H04N,H04O), C050(H05J,H05K,
 H05L), C68(H68A,H68B,H68C), C056(H05M,H05N,H05O), C059(H05P,H05Q,H05R),
 C90(H90A,H90B,H90C), C38(H38A,H38B,H38C), C102(H10L,H10M,H10N), C77(H77A,H77B,
 H77C), C85(H85A,H85B,H85C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C59(H59A,
 H59B,H59C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C93(H93A,H93B,H93C), C25(H25A,H25B,H25C),
 C28(H28A,H28B,H28C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C73(H73A,H73B,H73C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C80(H80A,H80B,H80C), C78(H78A,H78B,H78C), C41(H41A,H41B,H41C),
 C70(H70A,H70B,H70C), C74(H74A,H74B,H74C), C88(H88A,H88B,H88C), C67(H67A,H67B,
 H67C), C87(H87A,H87B,H87C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C26(H26A,
 H26B,H26C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C103(H10O,H10P,H10Q),
 C12(H12A,H12B,H12C), C105(H10R,H10S,H10T), C97(H97A,H97B,H97C), C91(H91A,H91B,
 H91C), C94(H94A,H94B,H94C), C101(H10U,H10V,H10W), C99(H99A,H99B,H99C),
 C84(H84A,H84B,H84C), C5(H5A,H5B,H5C), C111(H11D,H11E,H11F), C3(H3A,H3B,H3C)
7.b Ternary CH refined with riding coordinates:
 C055(H055), C79(H79), C66(H66)
7.c Secondary CH2 refined with riding coordinates:
 C01I(H01A,H01B), C01S(H01C,H01D), C43(H43A,H43B), C02F(H02A,H02B), C02K(H02D,
 H02E), C03D(H03A,H03B), C03E(H03C,H03D), C03J(H03E,H03F), C03R(H03G,H03H),
 C03S(H03J,H03K), C03Y(H03L,H03M), C1(H1BC,H1BD), C1(H1AA,H1AB), C10(H10J,H10K),
  C028(H02F,H02G), C036(H03N,H03O), C039(H03P,H03Q), C040(H04I,H04K), C047(H04P,
 H04Q)
7.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C01T(H01T), C108(H108), C01Z(H01Z), C02C(H02C), C02M(H02M),
 C02N(H02N), C02O(H02O), C02U(H02U), C02W(H02W), C02X(H02X), C44(H44),
 C03I(H03I), C03X(H03X), C04C(H04C), C04G(H04G), C04J(H04J), C04L(H04L),
 C04S(H04S), C04W(H04W), C107(H107), C46(H46), C61(H61), C024(H024), C025(H025),
  C30(H30), C041(H041), C042(H042), C043(H043), C045(H045), C049(H049),
 C051(H051)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.35794(5) 0.66476(6) 0.30929(6) 0.0607(6) Uani 1 1 d . . . . .
Ti02 Ti 0.47072(5) 0.53805(6) 0.30534(6) 0.0611(6) Uani 1 1 d . . . . .
Ti03 Ti 0.43512(5) 0.94848(6) 0.26246(6) 0.0589(6) Uani 1 1 d . . . . .
Ti04 Ti 0.40444(5) 0.82067(6) 0.36378(6) 0.0604(6) Uani 1 1 d . . . . .
Ti05 Ti 0.38401(6) 0.86706(7) 0.28453(6) 0.0715(7) Uani 1 1 d . . . . .
Ti06 Ti 0.45573(5) 0.90620(7) 0.34571(6) 0.0697(7) Uani 1 1 d . . . . .
Ti07 Ti 0.43408(6) 0.61555(8) 0.34869(7) 0.0865(8) Uani 1 1 d . . . . .
Ti08 Ti 0.38980(7) 0.58118(8) 0.26689(6) 0.0905(9) Uani 1 1 d . . . . .
Cl1 Cl 0.35051(17) 0.4857(2) 0.35307(19) 0.191(3) Uani 1 1 d . . . A 1
O00A O 0.42129(18) 0.9048(2) 0.2857(2) 0.0608(19) Uani 1 1 d . . . . .
O00B O 0.35743(17) 0.8368(2) 0.31163(19) 0.0569(18) Uani 1 1 d . . . . .
O00C O 0.40021(18) 0.6478(2) 0.3650(2) 0.061(2) Uani 1 1 d . . . . .
O00D O 0.38763(19) 0.6263(2) 0.2980(2) 0.0618(19) Uani 1 1 d . . . . .
O00E O 0.36734(17) 0.7743(3) 0.3651(2) 0.0591(19) Uani 1 1 d . . . . .
O00F O 0.39339(18) 0.7113(3) 0.3078(2) 0.0599(19) Uani 1 1 d . . . . .
O00G O 0.3894(2) 0.8513(2) 0.3929(2) 0.067(2) Uani 1 1 d . . . . .
O00H O 0.48724(19) 0.4985(2) 0.2713(2) 0.064(2) Uani 1 1 d . . . . .
O00I O 0.52686(19) 0.9886(2) 0.2452(2) 0.0591(19) Uani 1 1 d . . . . .
O00J O 0.47080(18) 0.9532(2) 0.3234(2) 0.065(2) Uani 1 1 d . . . . .
O00K O 0.47335(18) 0.9086(2) 0.2553(2) 0.0581(19) Uani 1 1 d . . . . .
O00L O 0.42382(18) 0.8589(2) 0.3396(2) 0.0618(19) Uani 1 1 d . . . . .
O00M O 0.34777(19) 0.7115(2) 0.34192(19) 0.0585(19) Uani 1 1 d . . . . .
O00N O 0.44274(19) 0.5807(2) 0.3124(2) 0.066(2) Uani 1 1 d . . . . .
O00O O 0.4460(2) 0.8023(2) 0.4059(2) 0.068(2) Uani 1 1 d . . . . .
O00P O 0.41694(18) 0.5335(2) 0.2587(2) 0.063(2) Uani 1 1 d . . . . .
O00Q O 0.46030(19) 0.4947(2) 0.3274(2) 0.065(2) Uani 1 1 d . . . . .
O00R O 0.32468(18) 0.6827(2) 0.2612(2) 0.066(2) Uani 1 1 d . . . . .
O00S O 0.41452(19) 0.7740(2) 0.33249(19) 0.0584(19) Uani 1 1 d . . . . .
O00T O 0.3512(2) 0.8564(2) 0.2363(2) 0.080(2) Uani 1 1 d . . . . .
O00U O 0.40380(18) 0.9422(2) 0.2101(2) 0.065(2) Uani 1 1 d . . . . .
O00V O 0.41064(18) 0.9922(3) 0.2682(2) 0.067(2) Uani 1 1 d . . . . .
O00W O 0.48701(18) 0.5783(2) 0.2719(2) 0.060(2) Uani 1 1 d . . . . .
O00X O 0.5185(2) 0.5447(2) 0.3450(2) 0.075(2) Uani 1 1 d . . . . .
O00Y O 0.4074(2) 0.9422(2) 0.3426(2) 0.076(2) Uani 1 1 d . . . . .
O00Z O 0.4990(2) 0.8770(3) 0.3560(2) 0.085(3) Uani 1 1 d . . . . .
O3 O 0.3765(3) 0.5459(3) 0.3082(4) 0.117(3) Uani 1 1 d . U . A 1
O03W O 0.4539(3) 0.6648(3) 0.3218(3) 0.118(3) Uani 1 1 d . . . . .
O010 O 0.3578(2) 0.9155(3) 0.2908(3) 0.085(3) Uani 1 1 d . . . . .
O011 O 0.32281(18) 0.6352(2) 0.3167(2) 0.065(2) Uani 1 1 d . . . . .
O012 O 0.4727(2) 0.9245(3) 0.3949(2) 0.086(3) Uani 1 1 d . . . . .
O014 O 0.4121(2) 0.8200(2) 0.2711(2) 0.077(2) Uani 1 1 d . . . . .
O015 O 0.3821(3) 0.6054(3) 0.2229(3) 0.123(4) Uani 1 1 d . . . . .
O018 O 0.4762(2) 0.6297(4) 0.3855(3) 0.126(4) Uani 1 1 d . . . . .
O031 O 0.4204(3) 0.5702(3) 0.3694(3) 0.111(3) Uani 1 1 d . . . A 1
C42 C 0.3951(4) 0.5479(5) 0.3481(5) 0.092(4) Uani 1 1 d D U . A 1
C8 C 0.3104(3) 0.8007(4) 0.2076(3) 0.065(3) Uani 1 1 d . . . . .
C01B C 0.4983(3) 0.9830(4) 0.3433(3) 0.066(3) Uani 1 1 d . . . . .
C110 C 0.2822(3) 0.7942(4) 0.1361(4) 0.068(3) Uani 1 1 d . . . . .
C01D C 0.3982(3) 0.5105(4) 0.1928(4) 0.067(3) Uani 1 1 d . . . . .
C01E C 0.4308(3) 0.6796(4) 0.4276(3) 0.062(3) Uani 1 1 d . . . . .
C01F C 0.500000 0.9725(5) 0.250000 0.064(5) Uani 1 2 d S T P . .
C01G C 0.3180(3) 0.8320(4) 0.2997(3) 0.063(3) Uani 1 1 d . . . . .
C01H C 0.5446(3) 0.4920(4) 0.3925(3) 0.068(3) Uani 1 1 d . . . . .
C01I C 0.5507(3) 0.6067(4) 0.3996(4) 0.077(4) Uani 1 1 d . . . . .
H01A H 0.575000 0.614515 0.399171 0.093 Uiso 1 1 calc R U . . .
H01B H 0.531047 0.608810 0.372251 0.093 Uiso 1 1 calc R U . . .
C01J C 0.2897(3) 0.6548(4) 0.1973(3) 0.071(3) Uani 1 1 d . . . . .
C01K C 0.5535(3) 0.5635(4) 0.4112(4) 0.072(3) Uani 1 1 d . . . . .
C01L C 0.3913(3) 0.4663(4) 0.2394(3) 0.064(3) Uani 1 1 d . . . . .
C01M C 0.2651(3) 0.6623(4) 0.3147(3) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.2857(3) 0.7803(4) 0.1731(3) 0.065(3) Uani 1 1 d . . . . .
H7 H 0.271623 0.757409 0.174730 0.078 Uiso 1 1 calc R U . . .
C01O C 0.5806(3) 0.5109(5) 0.4605(3) 0.076(4) Uani 1 1 d . . . . .
C01P C 0.4108(3) 1.0346(4) 0.2662(4) 0.071(3) Uani 1 1 d . . . . .
C01Q C 0.3965(3) 1.0519(4) 0.2308(4) 0.071(3) Uani 1 1 d . . . . .
C01R C 0.4258(3) 1.0552(4) 0.3017(4) 0.071(3) Uani 1 1 d . . . . .
C01S C 0.3180(3) 0.7825(3) 0.2473(3) 0.062(3) Uani 1 1 d . . . . .
H01C H 0.345664 0.781772 0.263441 0.075 Uiso 1 1 calc R U . . .
H01D H 0.308681 0.754062 0.243509 0.075 Uiso 1 1 calc R U . . .
C01T C 0.5653(3) 0.4802(5) 0.4311(4) 0.093(4) Uani 1 1 d . . . . .
H01T H 0.569328 0.452201 0.437952 0.112 Uiso 1 1 calc R U . . .
C01U C 0.500000 0.5618(5) 0.250000 0.058(4) Uani 1 2 d S T P . .
C01V C 0.3299(3) 0.8351(4) 0.2039(4) 0.065(3) Uani 1 1 d . . . . .
C01W C 0.3686(3) 0.9539(4) 0.1861(3) 0.068(3) Uani 1 1 d . . . . .
C108 C 0.3039(3) 0.8260(4) 0.1353(3) 0.074(4) Uani 1 1 d . . . . .
H108 H 0.302156 0.834523 0.110464 0.089 Uiso 1 1 calc R U . . .
C01Y C 0.4674(3) 0.8205(4) 0.4414(3) 0.069(3) Uani 1 1 d . . . . .
C01Z C 0.2609(3) 0.7992(4) 0.2583(4) 0.077(4) Uani 1 1 d . . . . .
H01Z H 0.248048 0.780894 0.237285 0.093 Uiso 1 1 calc R U . . .
C43 C 0.3931(6) 0.5082(5) 0.3686(6) 0.149(7) Uani 1 1 d D U . A 1
H43A H 0.402301 0.513896 0.396980 0.179 Uiso 1 1 calc R U . A 1
H43B H 0.410831 0.488490 0.365490 0.179 Uiso 1 1 calc R U . A 1
C02A C 0.3611(3) 0.6034(4) 0.1816(4) 0.075(3) Uani 1 1 d . . . . .
C02B C 0.2905(3) 0.6664(4) 0.2338(4) 0.073(4) Uani 1 1 d . . . . .
C02C C 0.2618(3) 0.8443(4) 0.3075(4) 0.073(3) Uani 1 1 d . . . . .
H02C H 0.249476 0.856914 0.321666 0.088 Uiso 1 1 calc R U . . .
C02D C 0.5044(3) 0.8310(4) 0.4499(4) 0.078(4) Uani 1 1 d . . . . .
C02E C 0.5376(3) 0.5326(4) 0.3815(3) 0.067(3) Uani 1 1 d . . . . .
C02F C 0.4560(3) 0.7026(4) 0.4145(4) 0.074(4) Uani 1 1 d . . . . .
H02A H 0.456797 0.731471 0.422549 0.089 Uiso 1 1 calc R U . . .
H02B H 0.445315 0.701867 0.385473 0.089 Uiso 1 1 calc R U . . .
C02G C 0.3588(3) 0.9954(4) 0.1784(4) 0.082(4) Uani 1 1 d . . . . .
C9 C 0.3287(3) 0.8473(4) 0.1682(3) 0.067(3) Uani 1 1 d . . . . .
C02I C 0.5468(3) 0.8503(4) 0.4156(4) 0.067(3) Uani 1 1 d . . . . .
C02K C 0.2580(3) 0.6871(4) 0.2782(4) 0.080(4) Uani 1 1 d . . . . .
H02D H 0.276656 0.709556 0.286016 0.096 Uiso 1 1 calc R U . . .
H02E H 0.232694 0.699680 0.269425 0.096 Uiso 1 1 calc R U . . .
C02L C 0.3934(3) 0.7425(4) 0.3271(3) 0.056(3) Uani 1 1 d . . . . .
C02M C 0.4331(4) 0.6861(4) 0.4653(4) 0.083(4) Uani 1 1 d . . . . .
H02M H 0.452182 0.703824 0.482499 0.099 Uiso 1 1 calc R U . . .
C02N C 0.3562(3) 0.5810(4) 0.1196(3) 0.074(4) Uani 1 1 d . . . . .
H02N H 0.364929 0.564067 0.104663 0.089 Uiso 1 1 calc R U . . .
C02O C 0.3956(4) 1.0955(5) 0.2309(4) 0.086(4) Uani 1 1 d . . . . .
H02O H 0.385131 1.109580 0.206566 0.104 Uiso 1 1 calc R U . . .
C02P C 0.3432(3) 0.9229(4) 0.1657(4) 0.076(4) Uani 1 1 d . . . . .
C02Q C 0.4094(4) 1.1179(4) 0.2651(5) 0.082(4) Uani 1 1 d . . . . .
C02R C 0.5351(3) 0.8777(4) 0.3847(4) 0.076(4) Uani 1 1 d . . . . .
C02S C 0.500000 0.9244(5) 0.250000 0.065(5) Uani 1 2 d S T P . .
C02T C 0.4623(4) 0.4526(4) 0.3266(3) 0.075(3) Uani 1 1 d . . . . .
C02U C 0.4241(4) 1.0965(5) 0.2991(4) 0.079(4) Uani 1 1 d . . . . .
H02U H 0.433977 1.111541 0.322886 0.095 Uiso 1 1 calc R U . . .
C02V C 0.3674(3) 0.7429(4) 0.3460(3) 0.061(3) Uani 1 1 d . . . . .
C02W C 0.5739(3) 0.5515(4) 0.4499(4) 0.072(3) Uani 1 1 d . . . . .
H02W H 0.583554 0.571739 0.469657 0.086 Uiso 1 1 calc R U . . .
C02X C 0.2557(3) 0.6373(4) 0.1711(4) 0.091(4) Uani 1 1 d . . . . .
H02X H 0.254323 0.627241 0.146871 0.109 Uiso 1 1 calc R U . . .
C02Y C 0.4528(3) 0.8242(5) 0.4685(4) 0.090(4) Uani 1 1 d . . . . .
C02Z C 0.2410(3) 0.8175(4) 0.2761(4) 0.079(4) Uani 1 1 d . . . . .
C44 C 0.5258(4) 0.7033(4) 0.4631(4) 0.088(4) Uani 1 1 d . . . . .
H44 H 0.520844 0.725621 0.476339 0.105 Uiso 1 1 calc R U . . .
C03B C 0.5351(3) 0.9743(4) 0.3535(3) 0.072(3) Uani 1 1 d . . . . .
C03C C 0.4306(4) 0.4321(4) 0.3065(4) 0.083(4) Uani 1 1 d . . . . .
C03D C 0.3475(3) 0.6032(4) 0.3923(4) 0.077(4) Uani 1 1 d . . . . .
H03A H 0.345756 0.581765 0.409928 0.093 Uiso 1 1 calc R U . . .
H03B H 0.354981 0.589905 0.372962 0.093 Uiso 1 1 calc R U . . .
C03E C 0.3223(3) 0.6636(4) 0.1869(3) 0.070(3) Uani 1 1 d . . . . .
H03C H 0.344776 0.669038 0.211718 0.084 Uiso 1 1 calc R U . . .
H03D H 0.316369 0.689193 0.171511 0.084 Uiso 1 1 calc R U . . .
C03F C 0.3080(4) 0.6233(4) 0.3701(4) 0.080(4) Uani 1 1 d . . . . .
C03G C 0.6116(3) 0.8780(5) 0.4402(4) 0.088(4) Uani 1 1 d . . . . .
C03H C 0.2553(4) 0.7749(4) 0.0969(4) 0.089(4) Uani 1 1 d . . . . .
C03I C 0.3077(4) 0.8653(5) 0.4126(4) 0.098(5) Uani 1 1 d . . . . .
H03I H 0.283478 0.877673 0.400814 0.117 Uiso 1 1 calc R U . . .
C03J C 0.4083(3) 0.5509(4) 0.1815(3) 0.069(3) Uani 1 1 d . . . . .
H03E H 0.420511 0.546324 0.163537 0.083 Uiso 1 1 calc R U . . .
H03F H 0.426956 0.564444 0.205340 0.083 Uiso 1 1 calc R U . . .
C03K C 0.2499(4) 0.6477(4) 0.3696(5) 0.085(4) Uani 1 1 d . . . . .
C03M C 0.3778(4) 0.6332(4) 0.4161(4) 0.079(4) Uani 1 1 d . . . . .
C03N C 0.5616(4) 0.9044(4) 0.3812(4) 0.079(4) Uani 1 1 d . . . . .
C03O C 0.1984(3) 0.8101(5) 0.2649(5) 0.099(5) Uani 1 1 d . . . . .
C03P C 0.3721(4) 0.4433(6) 0.1714(5) 0.099(5) Uani 1 1 d . . . . .
C03Q C 0.5535(4) 1.0413(6) 0.3819(4) 0.097(5) Uani 1 1 d . . . . .
C03R C 0.5198(3) 0.8201(4) 0.4202(3) 0.073(3) Uani 1 1 d . . . . .
H03G H 0.532916 0.793483 0.427801 0.088 Uiso 1 1 calc R U . . .
H03H H 0.498205 0.816449 0.394327 0.088 Uiso 1 1 calc R U . . .
C03S C 0.4448(3) 1.0316(4) 0.3407(4) 0.073(3) Uani 1 1 d . . . . .
H03J H 0.444021 1.048440 0.362208 0.088 Uiso 1 1 calc R U . . .
H03K H 0.430393 1.006298 0.339001 0.088 Uiso 1 1 calc R U . . .
C03U C 0.3743(3) 0.9433(5) 0.3165(4) 0.084(4) Uani 1 1 d . . . . .
C03X C 0.5983(3) 0.9038(4) 0.4086(4) 0.077(4) Uani 1 1 d . . . . .
H03X H 0.615654 0.922233 0.405532 0.092 Uiso 1 1 calc R U . . .
C03Y C 0.5484(3) 0.9342(5) 0.3456(4) 0.086(4) Uani 1 1 d . . . . .
H03L H 0.569664 0.938850 0.338289 0.104 Uiso 1 1 calc R U . . .
H03M H 0.527648 0.921249 0.322925 0.104 Uiso 1 1 calc R U . . .
C45 C 0.5625(4) 0.6889(5) 0.4758(4) 0.110(5) Uani 1 1 d . . . . .
C04C C 0.5156(4) 1.0502(4) 0.3706(4) 0.089(4) Uani 1 1 d . . . . .
H04C H 0.508803 1.076298 0.376447 0.107 Uiso 1 1 calc R U . . .
C04D C 0.3789(3) 0.8297(4) 0.4480(4) 0.081(4) Uani 1 1 d . . . . .
C04E C 0.2233(3) 0.6338(5) 0.1785(4) 0.100(5) Uani 1 1 d . . . . .
C04G C 0.3064(3) 0.9334(4) 0.1405(4) 0.098(5) Uani 1 1 d . . . . .
H04G H 0.288811 0.912299 0.127793 0.118 Uiso 1 1 calc R U . . .
C04H C 0.4083(5) 0.6675(5) 0.4789(4) 0.097(4) Uani 1 1 d . . . . .
C04J C 0.3824(4) 0.6404(4) 0.4547(4) 0.090(4) Uani 1 1 d . . . . .
H04J H 0.366955 0.625838 0.464213 0.108 Uiso 1 1 calc R U . . .
C04K C 0.6053(3) 0.4964(5) 0.5028(4) 0.093(4) Uani 1 1 d . . . . .
C04L C 0.5852(4) 0.8510(5) 0.4430(4) 0.097(4) Uani 1 1 d . . . . .
H04L H 0.593346 0.832382 0.464351 0.116 Uiso 1 1 calc R U . . .
C51 C 0.4076(5) 1.1653(5) 0.2637(5) 0.117(5) Uani 1 1 d D U . . .
C20 C 0.6513(4) 0.8759(5) 0.4704(4) 0.098(4) Uani 1 1 d D U . . .
C04P C 0.6202(4) 0.5325(5) 0.5311(4) 0.105(5) Uani 1 1 d . . . . .
H04A H 0.635741 0.550889 0.523478 0.157 Uiso 1 1 d R U . . .
H04B H 0.598691 0.547569 0.531448 0.157 Uiso 1 1 d R U . . .
H04D H 0.635521 0.521519 0.557358 0.157 Uiso 1 1 d R U . . .
C89 C 0.5114(4) 0.8589(5) 0.5108(5) 0.105(5) Uani 1 1 d . U . . .
C71 C 0.2311(4) 0.8059(5) 0.0679(4) 0.126(6) Uani 1 1 d . U . . .
H71A H 0.216057 0.819310 0.079838 0.188 Uiso 1 1 d R U . . .
H71B H 0.246817 0.826210 0.062758 0.188 Uiso 1 1 d R U . . .
H71C H 0.214137 0.793010 0.043198 0.188 Uiso 1 1 d R U . . .
C04S C 0.3547(4) 0.8291(5) 0.4667(4) 0.102(5) Uani 1 1 d . . . . .
H04S H 0.362759 0.816162 0.491504 0.122 Uiso 1 1 calc R U . . .
C04T C 0.5369(4) 0.8873(6) 0.5499(5) 0.112(5) Uani 1 1 d . . . . .
C72 C 0.3058(4) 0.6058(5) 0.0549(4) 0.094(4) Uani 1 1 d D U . . .
C1 C 0.3508(4) 0.9800(5) 0.3165(4) 0.107(5) Uani 1 1 d . . . . .
H1BC H 0.323851 0.972074 0.305449 0.128 Uiso 0.75 1 calc R U P B 2
H1BD H 0.353783 1.001443 0.299559 0.128 Uiso 0.75 1 calc R U P B 2
H1AA H 0.366552 1.004707 0.320486 0.128 Uiso 0.25 1 calc R U P C 1
H1AB H 0.344475 0.977671 0.339296 0.128 Uiso 0.25 1 calc R U P C 1
C04W C 0.5257(4) 0.8506(5) 0.4838(4) 0.111(6) Uani 1 1 d . . . . .
H04W H 0.550682 0.858731 0.489027 0.134 Uiso 1 1 calc R U . . .
C107 C 0.4746(5) 0.8430(5) 0.5047(5) 0.114(5) Uani 1 1 d . U . . .
H107 H 0.465570 0.845339 0.524434 0.136 Uiso 1 1 calc R U . . .
C04Y C 0.5843(4) 0.4672(5) 0.5166(4) 0.098(4) Uani 1 1 d . . . . .
H04E H 0.561407 0.480726 0.515415 0.147 Uiso 1 1 d R U . . .
H04F H 0.577167 0.442966 0.499835 0.147 Uiso 1 1 d R U . . .
H04H H 0.600197 0.459166 0.543745 0.147 Uiso 1 1 d R U . . .
C04Z C 0.2926(4) 0.8452(7) 0.4700(5) 0.133(7) Uani 1 1 d D . . . .
C46 C 0.5692(4) 0.6557(5) 0.4555(4) 0.094(4) Uani 1 1 d . . . . .
H46 H 0.594302 0.645634 0.465124 0.112 Uiso 1 1 calc R U . . .
C13 C 0.6229(6) 1.0550(9) 0.4187(9) 0.112(8) Uani 0.629(18) 1 d D U P D 1
H13A H 0.642506 1.075082 0.432993 0.167 Uiso 0.629(18) 1 d R U P D 1
H13B H 0.624406 1.032282 0.436263 0.167 Uiso 0.629(18) 1 d R U P D 1
H13C H 0.626796 1.044712 0.396243 0.167 Uiso 0.629(18) 1 d R U P D 1
C92 C 0.2944(4) 0.9734(5) 0.1330(5) 0.108(5) Uani 1 1 d . U . . .
C17 C 0.2387(5) 1.0142(6) 0.1245(7) 0.159(7) Uani 1 1 d . U . . .
H17A H 0.237764 1.001085 0.147525 0.239 Uiso 1 1 d R U . . .
H17B H 0.254834 1.038435 0.132895 0.239 Uiso 1 1 d R U . . .
H17C H 0.213064 1.022335 0.106215 0.239 Uiso 1 1 d R U . . .
C15 C 0.2551(6) 0.9854(7) 0.1033(7) 0.148(7) Uani 1 1 d . U . . .
C109 C 0.2296(5) 0.7423(5) 0.1043(5) 0.135(6) Uani 1 1 d . U . . .
H10A H 0.245733 0.720750 0.121136 0.203 Uiso 1 1 d R U . . .
H10B H 0.214943 0.754780 0.117126 0.203 Uiso 1 1 d R U . . .
H10C H 0.212363 0.730680 0.079076 0.203 Uiso 1 1 d R U . . .
C05F C 0.5188(6) 0.9638(6) 0.4494(6) 0.164(8) Uani 1 1 d . . . . .
H05A H 0.522308 0.981665 0.471525 0.245 Uiso 1 1 d R U . . .
H05B H 0.530968 0.937475 0.459305 0.245 Uiso 1 1 d R U . . .
H05C H 0.530088 0.976385 0.433285 0.245 Uiso 1 1 d R U . . .
C05G C 0.5142(5) 0.9266(6) 0.5485(5) 0.137(7) Uani 1 1 d . . . . .
H05D H 0.509113 0.941765 0.524396 0.206 Uiso 1 1 d R U . . .
H05E H 0.490243 0.919175 0.549356 0.206 Uiso 1 1 d R U . . .
H05F H 0.529083 0.943545 0.571325 0.206 Uiso 1 1 d R U . . .
C4 C 0.3339(6) 0.6127(9) 0.0384(6) 0.119(7) Uani 0.759(16) 1 d D U P E 1
H4A H 0.332424 0.590360 0.020529 0.179 Uiso 0.759(16) 1 d R U P E 1
H4B H 0.359404 0.613700 0.059809 0.179 Uiso 0.759(16) 1 d R U P E 1
H4C H 0.328444 0.638570 0.024029 0.179 Uiso 0.759(16) 1 d R U P E 1
C75 C 0.2838(7) 0.8877(6) 0.4777(7) 0.118(7) Uani 0.756(15) 1 d D U P F 1
H75A H 0.271917 0.902552 0.452848 0.178 Uiso 0.756(15) 1 d R U P F 1
H75B H 0.266477 0.886742 0.490368 0.178 Uiso 0.756(15) 1 d R U P F 1
H75C H 0.307207 0.903112 0.494958 0.178 Uiso 0.756(15) 1 d R U P F 1
C18 C 0.5371(6) 0.8596(7) 0.5793(7) 0.173(8) Uani 1 1 d . U . . .
H18A H 0.511200 0.854568 0.576158 0.259 Uiso 1 1 d R U . . .
H18B H 0.548971 0.833608 0.578088 0.259 Uiso 1 1 d R U . . .
H18C H 0.551651 0.872588 0.604698 0.259 Uiso 1 1 d R U . . .
C98 C 0.2385(6) 0.6328(7) 0.4308(6) 0.120(7) Uani 0.75(2) 1 d D U P G 1
H98A H 0.217397 0.623873 0.436456 0.180 Uiso 0.75(2) 1 d R U P G 1
H98B H 0.254107 0.652293 0.450936 0.180 Uiso 0.75(2) 1 d R U P G 1
H98C H 0.253937 0.609183 0.430956 0.180 Uiso 0.75(2) 1 d R U P G 1
C86 C 0.4177(6) 0.6705(6) 0.5229(6) 0.135(5) Uani 1 1 d D U . . .
C05Q C 0.5718(6) 0.8984(6) 0.5519(6) 0.163(8) Uani 1 1 d . . . . .
H05G H 0.586211 0.873541 0.553367 0.245 Uiso 1 1 d R U . . .
H05H H 0.568621 0.913911 0.528487 0.245 Uiso 1 1 d R U . . .
H05I H 0.585381 0.915061 0.575347 0.245 Uiso 1 1 d R U . . .
C76 C 0.2554(6) 0.8183(8) 0.4403(7) 0.138(7) Uani 0.756(15) 1 d D U P F 1
H76A H 0.237505 0.815810 0.452232 0.207 Uiso 0.756(15) 1 d R U P F 1
H76B H 0.242945 0.831580 0.414672 0.207 Uiso 0.756(15) 1 d R U P F 1
H76C H 0.264075 0.791150 0.436972 0.207 Uiso 0.756(15) 1 d R U P F 1
C83 C 0.2293(5) 0.9491(6) 0.0900(6) 0.173(8) Uani 1 1 d . U . . .
H83A H 0.239278 0.930219 0.076496 0.260 Uiso 1 1 d R U . . .
H83B H 0.227838 0.935319 0.112365 0.260 Uiso 1 1 d R U . . .
H83C H 0.204078 0.958279 0.071776 0.260 Uiso 1 1 d R U . . .
C6 C 0.2774(5) 0.6406(7) 0.0380(5) 0.106(7) Uani 0.759(16) 1 d D U P E 1
H6A H 0.288369 0.665886 0.052146 0.159 Uiso 0.759(16) 1 d R U P E 1
H6B H 0.254279 0.634116 0.040936 0.159 Uiso 0.759(16) 1 d R U P E 1
H6C H 0.271479 0.644116 0.010126 0.159 Uiso 0.759(16) 1 d R U P E 1
C23 C 0.6679(5) 0.8368(7) 0.4653(6) 0.095(6) Uani 0.629(13) 1 d D U P H 1
H23A H 0.653039 0.813903 0.467849 0.142 Uiso 0.629(13) 1 d R U P H 1
H23B H 0.667409 0.836483 0.438979 0.142 Uiso 0.629(13) 1 d R U P H 1
H23C H 0.694129 0.834263 0.484989 0.142 Uiso 0.629(13) 1 d R U P H 1
C22 C 0.6554(6) 0.8822(9) 0.5089(6) 0.096(6) Uani 0.629(13) 1 d D U P H 1
H22A H 0.646320 0.909760 0.510252 0.143 Uiso 0.629(13) 1 d R U P H 1
H22B H 0.640910 0.862320 0.516332 0.143 Uiso 0.629(13) 1 d R U P H 1
H22C H 0.682260 0.880150 0.526982 0.143 Uiso 0.629(13) 1 d R U P H 1
C47 C 0.5420(3) 0.6369(4) 0.4229(4) 0.077(4) Uani 1 1 d . . . . .
C100 C 0.2167(8) 0.6966(6) 0.3934(8) 0.124(7) Uani 0.75(2) 1 d D U P G 1
H10D H 0.199362 0.707309 0.367718 0.186 Uiso 0.75(2) 1 d R U P G 1
H10E H 0.240842 0.711089 0.402598 0.186 Uiso 0.75(2) 1 d R U P G 1
H10F H 0.205652 0.700469 0.412198 0.186 Uiso 0.75(2) 1 d R U P G 1
C06C C 0.4483(6) 0.9386(7) 0.4402(7) 0.171(9) Uani 1 1 d . . . . .
H06A H 0.423011 0.933793 0.419280 0.257 Uiso 1 1 d R U . . .
H06B H 0.459321 0.912653 0.452660 0.257 Uiso 1 1 d R U . . .
H06C H 0.446411 0.957043 0.459790 0.257 Uiso 1 1 d R U . . .
C2 C 0.2876(7) 0.5633(7) 0.0433(7) 0.135(8) Uani 0.759(16) 1 d D U P E 1
H2A H 0.269929 0.563926 0.015495 0.202 Uiso 0.759(16) 1 d R U P E 1
H2B H 0.273959 0.556256 0.059115 0.202 Uiso 0.759(16) 1 d R U P E 1
H2C H 0.307229 0.542826 0.047405 0.202 Uiso 0.759(16) 1 d R U P E 1
C52 C 0.4237(10) 1.1854(8) 0.3030(7) 0.122(7) Uani 0.581(17) 1 d D U P I 1
H52A H 0.410120 1.176568 0.318420 0.183 Uiso 0.581(17) 1 d R U P I 1
H52B H 0.450370 1.177648 0.316710 0.183 Uiso 0.581(17) 1 d R U P I 1
H52C H 0.421710 1.215028 0.299720 0.183 Uiso 0.581(17) 1 d R U P I 1
C16 C 0.2575(6) 1.0111(7) 0.0681(7) 0.189(9) Uani 1 1 d . U . . .
H16A H 0.273631 1.035126 0.078197 0.284 Uiso 1 1 d R U . . .
H16B H 0.268641 0.992876 0.055247 0.284 Uiso 1 1 d R U . . .
H16C H 0.232311 1.019626 0.049197 0.284 Uiso 1 1 d R U . . .
C50 C 0.3632(8) 1.1744(9) 0.2509(10) 0.137(9) Uani 0.581(17) 1 d D U P I 1
H50A H 0.347046 1.161926 0.225631 0.206 Uiso 0.581(17) 1 d R U P I 1
H50B H 0.355996 1.164086 0.271231 0.206 Uiso 0.581(17) 1 d R U P I 1
H50C H 0.359966 1.204086 0.248921 0.206 Uiso 0.581(17) 1 d R U P I 1
C104 C 0.5766(9) 1.0930(11) 0.4387(9) 0.138(9) Uani 0.629(18) 1 d D U P D 1
H10G H 0.551330 1.105185 0.429083 0.207 Uiso 0.629(18) 1 d R U P D 1
H10H H 0.578550 1.070575 0.456593 0.207 Uiso 0.629(18) 1 d R U P D 1
H10I H 0.595640 1.113725 0.452573 0.207 Uiso 0.629(18) 1 d R U P D 1
C69 C 0.3083(6) 0.8206(7) 0.5076(7) 0.127(7) Uani 0.756(15) 1 d D U P F 1
H69A H 0.331264 0.834458 0.525780 0.190 Uiso 0.756(15) 1 d R U P F 1
H69B H 0.289674 0.820237 0.518750 0.190 Uiso 0.756(15) 1 d R U P F 1
H69C H 0.314434 0.792527 0.503480 0.190 Uiso 0.756(15) 1 d R U P F 1
C11 C 0.5783(8) 1.1084(7) 0.3724(8) 0.122(9) Uani 0.629(18) 1 d D U P D 1
H11A H 0.552299 1.118609 0.362290 0.183 Uiso 0.629(18) 1 d R U P D 1
H11B H 0.595969 1.130979 0.384160 0.183 Uiso 0.629(18) 1 d R U P D 1
H11C H 0.582819 1.096619 0.350800 0.183 Uiso 0.629(18) 1 d R U P D 1
C48 C 0.3537(6) 0.4123(6) 0.1395(6) 0.133(6) Uani 1 1 d D U . . .
C61 C 0.4321(4) 0.3890(4) 0.3069(4) 0.097(4) Uani 1 1 d . U . . .
H61 H 0.409789 0.373787 0.292627 0.117 Uiso 1 1 calc R U . . .
C016 C 0.500000 0.5163(6) 0.250000 0.063(5) Uani 1 2 d S T P . .
C017 C 0.4020(3) 0.5032(4) 0.2303(4) 0.067(3) Uani 1 1 d . . . . .
C020 C 0.2994(3) 0.8061(4) 0.2694(3) 0.067(3) Uani 1 1 d . . . . .
C021 C 0.2596(3) 0.6652(4) 0.2418(3) 0.074(3) Uani 1 1 d . . . . .
C21 C 0.1884(5) 0.6186(6) 0.1458(5) 0.120(5) Uani 1 1 d D U . . .
C022 C 0.2994(3) 0.8525(4) 0.3180(3) 0.070(3) Uani 1 1 d . . . . .
C023 C 0.2975(4) 0.6392(4) 0.3340(4) 0.072(3) Uani 1 1 d . . . . .
C024 C 0.2835(4) 0.6276(4) 0.3883(5) 0.090(4) Uani 1 1 d . . . . .
H024 H 0.290231 0.616502 0.413683 0.108 Uiso 1 1 calc R U . . .
C025 C 0.2418(3) 0.6643(4) 0.3342(4) 0.081(4) Uani 1 1 d . . . . .
H025 H 0.218482 0.678426 0.321627 0.098 Uiso 1 1 calc R U . . .
C026 C 0.4022(3) 0.6532(4) 0.4025(4) 0.067(3) Uani 1 1 d . . . . .
C10 C 0.3560(3) 0.8803(4) 0.1673(4) 0.073(3) Uani 1 1 d . . . . .
H10J H 0.380144 0.877182 0.190995 0.088 Uiso 1 1 calc R U . . .
H10K H 0.361396 0.875441 0.144211 0.088 Uiso 1 1 calc R U . . .
C27 C 0.4654(5) 0.3216(5) 0.3273(5) 0.131(5) Uani 1 1 d D U . . .
C028 C 0.3932(3) 0.4546(4) 0.2808(4) 0.077(4) Uani 1 1 d . . . . .
H02F H 0.391195 0.479686 0.294483 0.093 Uiso 1 1 calc R U . . .
H02G H 0.371469 0.436857 0.277270 0.093 Uiso 1 1 calc R U . . .
C029 C 0.3664(4) 0.8504(4) 0.4126(4) 0.072(3) Uani 1 1 d . . . . .
C29 C 0.4654(5) 0.3692(4) 0.3275(5) 0.106(4) Uani 1 1 d . U . . .
C30 C 0.4974(4) 0.3919(4) 0.3454(4) 0.102(4) Uani 1 1 d . U . . .
H30 H 0.520980 0.378333 0.358222 0.123 Uiso 1 1 calc R U . . .
C030 C 0.3298(4) 0.8664(4) 0.3925(4) 0.078(4) Uani 1 1 d . . . . .
C31 C 0.5947(5) 0.7095(6) 0.5107(5) 0.135(6) Uani 1 1 d D U . . .
C032 C 0.3332(3) 0.6320(4) 0.1643(3) 0.065(3) Uani 1 1 d . . . . .
C033 C 0.3189(4) 0.8469(5) 0.4498(4) 0.105(5) Uani 1 1 d . . . . .
C034 C 0.4967(4) 0.4340(4) 0.3455(4) 0.083(4) Uani 1 1 d . . . . .
C035 C 0.4859(3) 1.0208(4) 0.3502(3) 0.073(3) Uani 1 1 d . . . . .
C036 C 0.5357(3) 0.4567(4) 0.3615(4) 0.085(4) Uani 1 1 d . . . . .
H03N H 0.538570 0.468143 0.338544 0.102 Uiso 1 1 calc R U . . .
H03O H 0.555663 0.435827 0.373143 0.102 Uiso 1 1 calc R U . . .
C037 C 0.3746(3) 0.5794(4) 0.1615(3) 0.063(3) Uani 1 1 d . . . . .
C106 C 0.3258(3) 0.6068(4) 0.1003(3) 0.072(3) Uani 1 1 d . U . . .
C039 C 0.3886(3) 1.0291(4) 0.1935(4) 0.077(4) Uani 1 1 d . . . . .
H03P H 0.412853 1.016905 0.196376 0.093 Uiso 1 1 calc R U . . .
H03Q H 0.381728 1.049692 0.172296 0.093 Uiso 1 1 calc R U . . .
C39 C 0.5042(4) 0.6524(5) 0.4133(4) 0.094(4) Uani 1 1 d . . . . .
C40 C 0.4961(4) 0.6857(4) 0.4313(4) 0.079(4) Uani 1 1 d . . . . .
C040 C 0.4154(4) 0.8047(5) 0.4642(4) 0.093(4) Uani 1 1 d . . . . .
H04I H 0.411073 0.780470 0.447197 0.111 Uiso 1 1 calc R U . . .
H04K H 0.419241 0.794693 0.490470 0.111 Uiso 1 1 calc R U . . .
C041 C 0.5626(4) 1.0042(5) 0.3744(4) 0.094(4) Uani 1 1 d . . . . .
H041 H 0.588586 0.997441 0.383454 0.112 Uiso 1 1 calc R U . . .
C042 C 0.3754(3) 0.4364(5) 0.2090(5) 0.091(4) Uani 1 1 d . . . . .
H042 H 0.366929 0.411172 0.214757 0.110 Uiso 1 1 calc R U . . .
C043 C 0.3149(3) 0.6326(4) 0.1232(4) 0.080(4) Uani 1 1 d . . . . .
H043 H 0.294477 0.651000 0.110548 0.096 Uiso 1 1 calc R U . . .
C044 C 0.1779(3) 0.8507(5) 0.2561(5) 0.123(6) Uani 1 1 d . . . . .
H04M H 0.189534 0.868047 0.279486 0.184 Uiso 1 1 d R U . . .
H04N H 0.180434 0.863827 0.233976 0.184 Uiso 1 1 d R U . . .
H04O H 0.151094 0.846837 0.249856 0.184 Uiso 1 1 d R U . . .
C045 C 0.2265(3) 0.6480(5) 0.2135(4) 0.095(5) Uani 1 1 d . . . . .
H045 H 0.205021 0.646160 0.219213 0.114 Uiso 1 1 calc R U . . .
C047 C 0.3178(4) 0.8840(4) 0.3524(4) 0.082(4) Uani 1 1 d . . . . .
H04P H 0.340190 0.896237 0.350576 0.099 Uiso 1 1 calc R U . . .
H04Q H 0.299454 0.906167 0.348816 0.099 Uiso 1 1 calc R U . . .
C048 C 0.2229(4) 0.6535(5) 0.3899(4) 0.095(4) Uani 1 1 d D . . . .
C049 C 0.3822(4) 0.4805(5) 0.1630(4) 0.086(4) Uani 1 1 d . . . . .
H049 H 0.378564 0.486484 0.136940 0.103 Uiso 1 1 calc R U . . .
C050 C 0.1812(3) 0.7818(5) 0.2303(5) 0.126(6) Uani 1 1 d . . . . .
H05J H 0.183540 0.794293 0.207781 0.189 Uiso 1 1 d R U . . .
H05K H 0.194450 0.755553 0.236311 0.189 Uiso 1 1 d R U . . .
H05L H 0.154450 0.777483 0.224071 0.189 Uiso 1 1 d R U . . .
C051 C 0.3221(4) 1.0045(4) 0.1542(4) 0.111(5) Uani 1 1 d . . . . .
H051 H 0.314365 1.032266 0.151185 0.133 Uiso 1 1 calc R U . . .
C68 C 0.4247(9) 0.7162(8) 0.5371(10) 0.112(7) Uani 0.592(18) 1 d D U P J 1
H68A H 0.400887 0.731402 0.526928 0.168 Uiso 0.592(18) 1 d R U P J 1
H68B H 0.436257 0.717182 0.565858 0.168 Uiso 0.592(18) 1 d R U P J 1
H68C H 0.441907 0.728352 0.527288 0.168 Uiso 0.592(18) 1 d R U P J 1
C055 C 0.4754(5) 0.9548(7) 0.4244(5) 0.126(6) Uani 1 1 d . . . . .
H055 H 0.464041 0.980471 0.409853 0.152 Uiso 1 1 calc R U . . .
C056 C 0.1955(4) 0.7872(6) 0.3001(5) 0.128(6) Uani 1 1 d . . . . .
H05M H 0.208174 0.760638 0.304507 0.192 Uiso 1 1 d R U . . .
H05N H 0.206874 0.803618 0.324007 0.192 Uiso 1 1 d R U . . .
H05O H 0.168574 0.783178 0.293207 0.192 Uiso 1 1 d R U . . .
C14 C 0.5839(6) 1.0743(6) 0.4053(6) 0.137(6) Uani 1 1 d D . . . .
C059 C 0.6413(4) 0.4742(5) 0.5037(5) 0.114(5) Uani 1 1 d . . . . .
H05P H 0.633564 0.450187 0.486598 0.170 Uiso 1 1 d R U . . .
H05Q H 0.655544 0.492767 0.494538 0.170 Uiso 1 1 d R U . . .
H05R H 0.657284 0.465657 0.530648 0.170 Uiso 1 1 d R U . . .
C90 C 0.1868(6) 0.6310(7) 0.3662(10) 0.121(8) Uani 0.75(2) 1 d D U P G 1
H90A H 0.191782 0.601668 0.367413 0.182 Uiso 0.75(2) 1 d R U P G 1
H90B H 0.176692 0.640148 0.338823 0.182 Uiso 0.75(2) 1 d R U P G 1
H90C H 0.168262 0.636658 0.376803 0.182 Uiso 0.75(2) 1 d R U P G 1
C38 C 0.4166(10) 1.1843(11) 0.2333(8) 0.127(8) Uani 0.581(17) 1 d D U P I 1
H38A H 0.442249 1.175928 0.237797 0.191 Uiso 0.581(17) 1 d R U P I 1
H38B H 0.398459 1.173458 0.208047 0.191 Uiso 0.581(17) 1 d R U P I 1
H38C H 0.415099 1.214088 0.232937 0.191 Uiso 0.581(17) 1 d R U P I 1
C102 C 0.6762(6) 0.9115(8) 0.4589(7) 0.100(6) Uani 0.629(13) 1 d D U P H 1
H10L H 0.674788 0.904594 0.433019 0.150 Uiso 0.629(13) 1 d R U P H 1
H10M H 0.665348 0.938634 0.457999 0.150 Uiso 0.629(13) 1 d R U P H 1
H10N H 0.702648 0.911394 0.478219 0.150 Uiso 0.629(13) 1 d R U P H 1
C77 C 0.3959(9) 0.6471(10) 0.5351(10) 0.131(7) Uani 0.592(18) 1 d D U P J 1
H77A H 0.405966 0.644837 0.563751 0.196 Uiso 0.592(18) 1 d R U P J 1
H77B H 0.370566 0.659077 0.524801 0.196 Uiso 0.592(18) 1 d R U P J 1
H77C H 0.394586 0.619946 0.523751 0.196 Uiso 0.592(18) 1 d R U P J 1
C85 C 0.2796(6) 0.7538(7) 0.0779(5) 0.161(8) Uani 1 1 d . . . . .
H85A H 0.295972 0.774156 0.073911 0.241 Uiso 1 1 d R U . . .
H85B H 0.295232 0.732526 0.095721 0.241 Uiso 1 1 d R U . . .
H85C H 0.263152 0.741536 0.052651 0.241 Uiso 1 1 d R U . . .
C55 C 0.3808(8) 0.3785(9) 0.1505(9) 0.143(8) Uani 0.593(18) 1 d D U P K 2
H55A H 0.403529 0.390040 0.149462 0.215 Uiso 0.593(18) 1 d R U P K 2
H55B H 0.387379 0.366190 0.176272 0.215 Uiso 0.593(18) 1 d R U P K 2
H55C H 0.370119 0.357570 0.130092 0.215 Uiso 0.593(18) 1 d R U P K 2
C57 C 0.3499(10) 0.4238(10) 0.1006(6) 0.122(8) Uani 0.593(18) 1 d D U P K 2
H57A H 0.334030 0.448213 0.092595 0.183 Uiso 0.593(18) 1 d R U P K 2
H57B H 0.374770 0.429823 0.101325 0.183 Uiso 0.593(18) 1 d R U P K 2
H57C H 0.337940 0.401773 0.081785 0.183 Uiso 0.593(18) 1 d R U P K 2
C59 C 0.3205(10) 0.3914(11) 0.1423(10) 0.152(9) Uani 0.593(18) 1 d D U P K 2
H59A H 0.330724 0.375664 0.166744 0.228 Uiso 0.593(18) 1 d R U P K 2
H59B H 0.299704 0.408634 0.141634 0.228 Uiso 0.593(18) 1 d R U P K 2
H59C H 0.311014 0.372704 0.119894 0.228 Uiso 0.593(18) 1 d R U P K 2
C62 C 0.4470(9) 0.3081(7) 0.2846(7) 0.147(8) Uani 0.696(15) 1 d D U P L 2
H62A H 0.420748 0.317305 0.275654 0.220 Uiso 0.696(15) 1 d R U P L 2
H62B H 0.457758 0.319745 0.267564 0.220 Uiso 0.696(15) 1 d R U P L 2
H62C H 0.447598 0.278325 0.283424 0.220 Uiso 0.696(15) 1 d R U P L 2
C63 C 0.5062(7) 0.3048(6) 0.3445(8) 0.140(8) Uani 0.696(15) 1 d D U P L 2
H63A H 0.520420 0.315196 0.330310 0.210 Uiso 0.696(15) 1 d R U P L 2
H63B H 0.518810 0.313236 0.372100 0.210 Uiso 0.696(15) 1 d R U P L 2
H63C H 0.505120 0.275006 0.342970 0.210 Uiso 0.696(15) 1 d R U P L 2
C65 C 0.4441(8) 0.3068(7) 0.3481(8) 0.141(7) Uani 0.696(15) 1 d D U P L 2
H65A H 0.456686 0.316940 0.375099 0.212 Uiso 0.696(15) 1 d R U P L 2
H65B H 0.417906 0.316550 0.336139 0.212 Uiso 0.696(15) 1 d R U P L 2
H65C H 0.444276 0.276920 0.348339 0.212 Uiso 0.696(15) 1 d R U P L 2
C32 C 0.5805(8) 0.7472(9) 0.5258(8) 0.157(9) Uani 0.678(18) 1 d D U P M 1
H32A H 0.574875 0.764033 0.502446 0.236 Uiso 0.678(18) 1 d R U P M 1
H32B H 0.558305 0.746303 0.531606 0.236 Uiso 0.678(18) 1 d R U P M 1
H32C H 0.601875 0.759033 0.548186 0.236 Uiso 0.678(18) 1 d R U P M 1
C34 C 0.6211(6) 0.7289(8) 0.4942(7) 0.135(9) Uani 0.678(18) 1 d D U P M 1
H34A H 0.606339 0.746353 0.471757 0.203 Uiso 0.678(18) 1 d R U P M 1
H34B H 0.633319 0.707283 0.485677 0.203 Uiso 0.678(18) 1 d R U P M 1
H34C H 0.640489 0.745253 0.514657 0.203 Uiso 0.678(18) 1 d R U P M 1
C36 C 0.6159(10) 0.6790(10) 0.5412(9) 0.146(10) Uani 0.678(18) 1 d D U P M 1
H36A H 0.599704 0.663975 0.550728 0.220 Uiso 0.678(18) 1 d R U P M 1
H36B H 0.626994 0.659925 0.528968 0.220 Uiso 0.678(18) 1 d R U P M 1
H36C H 0.636054 0.692735 0.563288 0.220 Uiso 0.678(18) 1 d R U P M 1
Cl3 Cl 0.3647(2) 1.0003(3) 0.3657(3) 0.194(4) Uani 0.75 1 d . . P N 2
C56 C 0.3691(13) 0.4072(16) 0.1108(12) 0.121(9) Uani 0.407(18) 1 d D U P K 1
H56A H 0.363954 0.433361 0.096934 0.181 Uiso 0.407(18) 1 d R U P K 1
H56B H 0.396134 0.401051 0.121134 0.181 Uiso 0.407(18) 1 d R U P K 1
H56C H 0.354584 0.385641 0.092694 0.181 Uiso 0.407(18) 1 d R U P K 1
C58 C 0.3151(11) 0.4300(13) 0.1110(12) 0.153(9) Uani 0.407(18) 1 d D U P K 1
H58A H 0.297772 0.436106 0.123051 0.230 Uiso 0.407(18) 1 d R U P K 1
H58B H 0.320132 0.454926 0.099741 0.230 Uiso 0.407(18) 1 d R U P K 1
H58C H 0.303572 0.409626 0.090291 0.230 Uiso 0.407(18) 1 d R U P K 1
C60 C 0.3435(16) 0.3741(12) 0.1526(14) 0.138(9) Uani 0.407(18) 1 d D U P K 1
H60A H 0.366954 0.363342 0.173141 0.207 Uiso 0.407(18) 1 d R U P K 1
H60B H 0.326234 0.381962 0.164171 0.207 Uiso 0.407(18) 1 d R U P K 1
H60C H 0.331564 0.352972 0.132671 0.207 Uiso 0.407(18) 1 d R U P K 1
C64 C 0.4766(17) 0.3075(16) 0.3704(9) 0.139(9) Uani 0.304(15) 1 d D U P L 1
H64A H 0.501295 0.319742 0.386195 0.208 Uiso 0.304(15) 1 d R U P L 1
H64B H 0.458065 0.317632 0.379465 0.208 Uiso 0.304(15) 1 d R U P L 1
H64C H 0.478445 0.277812 0.373085 0.208 Uiso 0.304(15) 1 d R U P L 1
C95 C 0.1787(11) 0.6340(13) 0.1075(9) 0.129(8) Uani 0.46(2) 1 d D U P O 1
H95A H 0.175205 0.663615 0.106221 0.193 Uiso 0.46(2) 1 d R U P O 1
H95B H 0.198635 0.626855 0.099341 0.193 Uiso 0.46(2) 1 d R U P O 1
H95C H 0.155005 0.620775 0.090071 0.193 Uiso 0.46(2) 1 d R U P O 1
C96 C 0.1977(11) 0.5718(9) 0.1371(13) 0.129(9) Uani 0.46(2) 1 d D U P O 1
H96A H 0.219517 0.571057 0.130613 0.194 Uiso 0.46(2) 1 d R U P O 1
H96B H 0.203587 0.556327 0.161303 0.194 Uiso 0.46(2) 1 d R U P O 1
H96C H 0.175777 0.559577 0.115653 0.194 Uiso 0.46(2) 1 d R U P O 1
C93 C 0.1580(11) 0.6135(13) 0.1629(13) 0.101(9) Uani 0.46(2) 1 d D U P O 1
H93A H 0.133307 0.624417 0.145104 0.151 Uiso 0.46(2) 1 d R U P O 1
H93B H 0.166367 0.626627 0.188624 0.151 Uiso 0.46(2) 1 d R U P O 1
H93C H 0.155887 0.584007 0.165814 0.151 Uiso 0.46(2) 1 d R U P O 1
C25 C 0.4298(9) 0.2996(16) 0.3080(14) 0.149(10) Uani 0.304(15) 1 d D U P L 1
H25A H 0.417918 0.306189 0.325573 0.223 Uiso 0.304(15) 1 d R U P L 1
H25B H 0.413148 0.307909 0.281193 0.223 Uiso 0.304(15) 1 d R U P L 1
H25C H 0.435888 0.270109 0.308593 0.223 Uiso 0.304(15) 1 d R U P L 1
C28 C 0.4853(15) 0.3104(16) 0.3018(16) 0.148(10) Uani 0.304(15) 1 d D U P L 1
H28A H 0.462400 0.323040 0.282070 0.222 Uiso 0.304(15) 1 d R U P L 1
H28B H 0.507610 0.324640 0.302520 0.222 Uiso 0.304(15) 1 d R U P L 1
H28C H 0.486280 0.281690 0.294980 0.222 Uiso 0.304(15) 1 d R U P L 1
C33 C 0.6066(17) 0.7543(10) 0.5164(18) 0.146(10) Uani 0.322(18) 1 d D U P M 2
H33A H 0.587398 0.770113 0.495280 0.220 Uiso 0.322(18) 1 d R U P M 2
H33B H 0.631288 0.758403 0.516000 0.220 Uiso 0.322(18) 1 d R U P M 2
H33C H 0.607768 0.763263 0.541740 0.220 Uiso 0.322(18) 1 d R U P M 2
C35 C 0.624(2) 0.677(2) 0.529(2) 0.141(13) Uani 0.322(18) 1 d D U P M 2
H35A H 0.611166 0.655183 0.536634 0.211 Uiso 0.322(18) 1 d R U P M 2
H35B H 0.631046 0.667553 0.508714 0.211 Uiso 0.322(18) 1 d R U P M 2
H35C H 0.646446 0.685733 0.552214 0.211 Uiso 0.322(18) 1 d R U P M 2
C37 C 0.5792(13) 0.7058(19) 0.5430(12) 0.149(10) Uani 0.322(18) 1 d D U P M 2
H37A H 0.556836 0.723132 0.530687 0.224 Uiso 0.322(18) 1 d R U P M 2
H37B H 0.572006 0.679892 0.550937 0.224 Uiso 0.322(18) 1 d R U P M 2
H37C H 0.598016 0.719572 0.566157 0.224 Uiso 0.322(18) 1 d R U P M 2
C73 C 0.4554(7) 0.6490(9) 0.5461(8) 0.141(8) Uani 0.592(18) 1 d D U P J 1
H73A H 0.473482 0.662289 0.538009 0.211 Uiso 0.592(18) 1 d R U P J 1
H73B H 0.464042 0.651999 0.574479 0.211 Uiso 0.592(18) 1 d R U P J 1
H73C H 0.453562 0.620019 0.539299 0.211 Uiso 0.592(18) 1 d R U P J 1
C49 C 0.3981(15) 1.1805(16) 0.2239(9) 0.128(10) Uani 0.419(17) 1 d D U P I 2
H49A H 0.416243 1.172611 0.213418 0.193 Uiso 0.419(17) 1 d R U P I 2
H49B H 0.372823 1.171082 0.206138 0.193 Uiso 0.419(17) 1 d R U P I 2
H49C H 0.397963 1.210292 0.226208 0.193 Uiso 0.419(17) 1 d R U P I 2
C53 C 0.3831(13) 1.1829(12) 0.2854(13) 0.137(9) Uani 0.419(17) 1 d D U P I 2
H53A H 0.358518 1.172054 0.282082 0.206 Uiso 0.419(17) 1 d R U P I 2
H53B H 0.402548 1.174494 0.311002 0.206 Uiso 0.419(17) 1 d R U P I 2
H53C H 0.381828 1.212764 0.284102 0.206 Uiso 0.419(17) 1 d R U P I 2
C54 C 0.4490(8) 1.1782(11) 0.2847(13) 0.126(8) Uani 0.419(17) 1 d D U P I 2
H54A H 0.458539 1.167820 0.311651 0.189 Uiso 0.419(17) 1 d R U P I 2
H54B H 0.463729 1.166290 0.271681 0.189 Uiso 0.419(17) 1 d R U P I 2
H54C H 0.451469 1.207930 0.285261 0.189 Uiso 0.419(17) 1 d R U P I 2
O2 O 0.4627(6) 0.5773(7) 0.4023(6) 0.129(6) Uani 0.522(10) 1 d D U P A 2
C80 C 0.2850(7) 0.5519(8) 0.2528(8) 0.090(8) Uani 0.478(10) 1 d D U P A 2
H80A H 0.280735 0.579561 0.241988 0.135 Uiso 0.478(10) 1 d R U P A 2
H80B H 0.260646 0.538501 0.246178 0.135 Uiso 0.478(10) 1 d R U P A 2
H80C H 0.299056 0.553281 0.281468 0.135 Uiso 0.478(10) 1 d R U P A 2
C79 C 0.3072(9) 0.5334(11) 0.2323(9) 0.126(9) Uani 0.478(10) 1 d D U P A 2
H79 H 0.318598 0.507945 0.247304 0.151 Uiso 0.478(10) 1 calc R U P A 2
C78 C 0.2966(9) 0.5230(11) 0.1897(8) 0.127(10) Uani 0.478(10) 1 d D U P A 2
H78A H 0.272833 0.507535 0.179405 0.191 Uiso 0.478(10) 1 d R U P A 2
H78B H 0.292903 0.548615 0.175215 0.191 Uiso 0.478(10) 1 d R U P A 2
H78C H 0.316253 0.506855 0.186535 0.191 Uiso 0.478(10) 1 d R U P A 2
O1 O 0.3394(3) 0.5613(4) 0.2404(4) 0.050(4) Uani 0.478(10) 1 d . . P A 2
C41 C 0.2551(11) 0.867(2) 0.4485(15) 0.125(10) Uani 0.244(15) 1 d D U P F 2
H41A H 0.245364 0.874040 0.467684 0.188 Uiso 0.244(15) 1 d R U P F 2
H41B H 0.262004 0.891360 0.438414 0.188 Uiso 0.244(15) 1 d R U P F 2
H41C H 0.235684 0.851700 0.426724 0.188 Uiso 0.244(15) 1 d R U P F 2
C70 C 0.280(2) 0.7965(12) 0.458(2) 0.147(11) Uani 0.244(15) 1 d D U P F 2
H70A H 0.274296 0.786042 0.479745 0.220 Uiso 0.244(15) 1 d R U P F 2
H70B H 0.257076 0.795052 0.433625 0.220 Uiso 0.244(15) 1 d R U P F 2
H70C H 0.299936 0.780072 0.456345 0.220 Uiso 0.244(15) 1 d R U P F 2
C74 C 0.3087(14) 0.8732(19) 0.5060(14) 0.115(10) Uani 0.244(15) 1 d D U P F 2
H74A H 0.319093 0.897986 0.499905 0.172 Uiso 0.244(15) 1 d R U P F 2
H74B H 0.290113 0.880466 0.516025 0.172 Uiso 0.244(15) 1 d R U P F 2
H74C H 0.329233 0.857416 0.525975 0.172 Uiso 0.244(15) 1 d R U P F 2
C88 C 0.4179(16) 0.6399(13) 0.5469(13) 0.132(9) Uani 0.408(18) 1 d D U P J 2
H88A H 0.443205 0.638323 0.568508 0.197 Uiso 0.408(18) 1 d R U P J 2
H88B H 0.399265 0.644763 0.557578 0.197 Uiso 0.408(18) 1 d R U P J 2
H88C H 0.412015 0.614253 0.532218 0.197 Uiso 0.408(18) 1 d R U P J 2
C67 C 0.4409(9) 0.7094(10) 0.5394(15) 0.116(9) Uani 0.408(18) 1 d D U P J 2
H67A H 0.427760 0.731551 0.521237 0.174 Uiso 0.408(18) 1 d R U P J 2
H67B H 0.444510 0.716911 0.565987 0.174 Uiso 0.408(18) 1 d R U P J 2
H67C H 0.465550 0.704791 0.539117 0.174 Uiso 0.408(18) 1 d R U P J 2
C87 C 0.3778(8) 0.6936(12) 0.5131(11) 0.135(8) Uani 0.408(18) 1 d D U P J 2
H87A H 0.379214 0.703801 0.538132 0.202 Uiso 0.408(18) 1 d R U P J 2
H87B H 0.376714 0.716611 0.496062 0.202 Uiso 0.408(18) 1 d R U P J 2
H87C H 0.355004 0.676871 0.500312 0.202 Uiso 0.408(18) 1 d R U P J 2
C81 C 0.4782(7) 0.5104(7) 0.4302(8) 0.097(7) Uani 0.522(10) 1 d D U P A .
H81A H 0.451683 0.503916 0.413613 0.145 Uiso 0.522(10) 1 d R U P . .
H81B H 0.492913 0.508506 0.414683 0.145 Uiso 0.522(10) 1 d R U P . .
H81C H 0.488233 0.491156 0.452153 0.145 Uiso 0.522(10) 1 d R U P . .
C82 C 0.4952(7) 0.5769(8) 0.4762(8) 0.110(8) Uani 0.522(10) 1 d D U P A .
H82A H 0.515644 0.594323 0.476499 0.164 Uiso 0.522(10) 1 d R U P . .
H82B H 0.475174 0.593873 0.477729 0.164 Uiso 0.522(10) 1 d R U P . .
H82C H 0.505014 0.558303 0.498699 0.164 Uiso 0.522(10) 1 d R U P . .
C66 C 0.4804(8) 0.5536(7) 0.4402(7) 0.122(7) Uani 0.522(10) 1 d D U P . .
H66 H 0.455315 0.551778 0.441287 0.146 Uiso 0.522(10) 1 calc R U P A 2
Cl2 Cl 0.3077(6) 0.9869(7) 0.2730(8) 0.205(10) Uani 0.25 1 d . U P N 1
C26 C 0.6783(9) 0.8773(15) 0.4523(10) 0.099(8) Uani 0.371(13) 1 d D U P H 2
H26A H 0.674409 0.854744 0.433878 0.149 Uiso 0.371(13) 1 d R U P H 2
H26B H 0.675089 0.903284 0.438318 0.149 Uiso 0.371(13) 1 d R U P H 2
H26C H 0.703849 0.875774 0.473398 0.149 Uiso 0.371(13) 1 d R U P H 2
C24 C 0.6557(9) 0.9213(10) 0.4939(10) 0.095(7) Uani 0.371(13) 1 d D U P H 2
H24A H 0.651495 0.944170 0.475796 0.143 Uiso 0.371(13) 1 d R U P H 2
H24B H 0.637045 0.922220 0.504926 0.143 Uiso 0.371(13) 1 d R U P H 2
H24C H 0.681205 0.923240 0.515246 0.143 Uiso 0.371(13) 1 d R U P H 2
C19 C 0.6590(10) 0.8508(12) 0.5034(9) 0.092(7) Uani 0.371(13) 1 d D U P H 2
H19A H 0.643547 0.860534 0.516471 0.138 Uiso 0.371(13) 1 d R U P H 2
H19B H 0.651596 0.822804 0.494141 0.138 Uiso 0.371(13) 1 d R U P H 2
H19C H 0.685746 0.851244 0.521941 0.138 Uiso 0.371(13) 1 d R U P H 2
C103 C 0.5937(14) 1.0631(15) 0.4488(9) 0.131(10) Uani 0.371(18) 1 d D U P D 2
H10O H 0.613462 1.080933 0.466957 0.196 Uiso 0.371(18) 1 d R U P D 2
H10P H 0.602142 1.034662 0.453717 0.196 Uiso 0.371(18) 1 d R U P D 2
H10Q H 0.570602 1.066312 0.452817 0.196 Uiso 0.371(18) 1 d R U P D 2
C12 C 0.6231(9) 1.0732(15) 0.4068(16) 0.108(11) Uani 0.371(18) 1 d D U P D 2
H12A H 0.634230 1.100448 0.409444 0.162 Uiso 0.371(18) 1 d R U P D 2
H12B H 0.640260 1.055568 0.427754 0.162 Uiso 0.371(18) 1 d R U P D 2
H12C H 0.618960 1.061698 0.381244 0.162 Uiso 0.371(18) 1 d R U P D 2
C105 C 0.5646(12) 1.1154(11) 0.4129(17) 0.131(10) Uani 0.371(18) 1 d D U P D 2
H10R H 0.553705 1.111700 0.431830 0.197 Uiso 0.371(18) 1 d R U P D 2
H10S H 0.544315 1.121060 0.386890 0.197 Uiso 0.371(18) 1 d R U P D 2
H10T H 0.582305 1.138350 0.421060 0.197 Uiso 0.371(18) 1 d R U P D 2
C97 C 0.1881(9) 0.5942(12) 0.1154(9) 0.116(8) Uani 0.54(2) 1 d D U P O 2
H97A H 0.192456 0.619859 0.104603 0.175 Uiso 0.54(2) 1 d R U P O 2
H97B H 0.206666 0.573919 0.115923 0.175 Uiso 0.54(2) 1 d R U P O 2
H97C H 0.162556 0.584289 0.098953 0.175 Uiso 0.54(2) 1 d R U P O 2
C91 C 0.1625(11) 0.5922(10) 0.1607(10) 0.113(11) Uani 0.54(2) 1 d D U P O 2
H91A H 0.139741 0.598634 0.164447 0.170 Uiso 0.54(2) 1 d R U P O 2
H91B H 0.156141 0.573004 0.138887 0.170 Uiso 0.54(2) 1 d R U P O 2
H91C H 0.181451 0.579854 0.184757 0.170 Uiso 0.54(2) 1 d R U P O 2
C94 C 0.1669(10) 0.6578(11) 0.1226(12) 0.168(13) Uani 0.54(2) 1 d D U P O 2
H94A H 0.159874 0.674890 0.139876 0.252 Uiso 0.54(2) 1 d R U P O 2
H94B H 0.144033 0.649510 0.099776 0.252 Uiso 0.54(2) 1 d R U P O 2
H94C H 0.183364 0.673310 0.113866 0.252 Uiso 0.54(2) 1 d R U P O 2
C101 C 0.200(2) 0.6158(17) 0.372(3) 0.123(14) Uani 0.25(2) 1 d D U P G 2
H10U H 0.173890 0.623680 0.354871 0.185 Uiso 0.25(2) 1 d R U P G 2
H10V H 0.199760 0.598600 0.393451 0.185 Uiso 0.25(2) 1 d R U P G 2
H10W H 0.210930 0.600710 0.357161 0.185 Uiso 0.25(2) 1 d R U P G 2
C99 C 0.2510(15) 0.671(2) 0.4305(13) 0.126(10) Uani 0.25(2) 1 d D U P G 2
H99A H 0.245966 0.657708 0.451218 0.189 Uiso 0.25(2) 1 d R U P G 2
H99B H 0.248326 0.700258 0.431588 0.189 Uiso 0.25(2) 1 d R U P G 2
H99C H 0.276836 0.664148 0.434218 0.189 Uiso 0.25(2) 1 d R U P G 2
C84 C 0.1909(16) 0.681(2) 0.375(2) 0.120(10) Uani 0.25(2) 1 d D U P G 2
H84A H 0.192715 0.699248 0.396766 0.181 Uiso 0.25(2) 1 d R U P G 2
H84B H 0.167075 0.665968 0.365866 0.181 Uiso 0.25(2) 1 d R U P G 2
H84C H 0.191635 0.697448 0.353796 0.181 Uiso 0.25(2) 1 d R U P G 2
C5 C 0.3190(17) 0.6476(12) 0.0488(18) 0.116(10) Uani 0.241(16) 1 d D U P E 2
H5A H 0.346590 0.649004 0.062279 0.175 Uiso 0.241(16) 1 d R U P E 2
H5B H 0.307950 0.668584 0.059359 0.175 Uiso 0.241(16) 1 d R U P E 2
H5C H 0.310870 0.652324 0.020629 0.175 Uiso 0.241(16) 1 d R U P E 2
C111 C 0.2705(16) 0.579(2) 0.048(2) 0.128(14) Uani 0.241(16) 1 d D U P E 2
H11D H 0.278487 0.557580 0.067519 0.192 Uiso 0.241(16) 1 d R U P E 2
H11E H 0.260097 0.567230 0.021479 0.192 Uiso 0.241(16) 1 d R U P E 2
H11F H 0.251107 0.596040 0.050809 0.192 Uiso 0.241(16) 1 d R U P E 2
C3 C 0.3257(19) 0.577(2) 0.0386(19) 0.120(11) Uani 0.241(16) 1 d D U P E 2
H3A H 0.318454 0.583856 0.010890 0.181 Uiso 0.241(16) 1 d R U P E 2
H3B H 0.318534 0.549296 0.040950 0.181 Uiso 0.241(16) 1 d R U P E 2
H3C H 0.353084 0.580616 0.053340 0.181 Uiso 0.241(16) 1 d R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 Ti07 3.148(3) . ?
Ti01 O00C 2.121(7) . ?
Ti01 O00D 1.880(7) . ?
Ti01 O00F 2.078(7) . ?
Ti01 O00M 2.104(8) . ?
Ti01 O00R 1.822(7) . ?
Ti01 O011 1.796(7) . ?
Ti02 Ti08 3.195(3) . ?
Ti02 O00H 2.107(8) . ?
Ti02 O00N 1.862(7) . ?
Ti02 O00P 2.095(7) . ?
Ti02 O00Q 1.780(8) . ?
Ti02 O00W 2.099(8) . ?
Ti02 O00X 1.843(7) . ?
Ti03 Ti06 3.200(3) . ?
Ti03 O00A 1.875(7) . ?
Ti03 O00I 2.094(7) 2_655 ?
Ti03 O00J 2.126(7) . ?
Ti03 O00K 2.088(7) . ?
Ti03 O00U 1.837(7) . ?
Ti03 O00V 1.786(8) . ?
Ti04 Ti05 3.134(3) . ?
Ti04 O00B 2.109(6) . ?
Ti04 O00E 2.116(7) . ?
Ti04 O00G 1.760(8) . ?
Ti04 O00L 1.884(7) . ?
Ti04 O00O 1.825(7) . ?
Ti04 O00S 2.067(7) . ?
Ti05 Ti06 3.055(3) . ?
Ti05 O00A 1.897(7) . ?
Ti05 O00B 1.999(7) . ?
Ti05 O00L 2.014(7) . ?
Ti05 O00T 1.757(7) . ?
Ti05 O010 1.960(9) . ?
Ti05 O014 2.076(8) . ?
Ti06 O00A 2.081(7) . ?
Ti06 O00J 1.962(8) . ?
Ti06 O00L 1.943(7) . ?
Ti06 O00Y 2.188(8) . ?
Ti06 O00Z 1.836(8) . ?
Ti06 O012 1.785(8) . ?
Ti07 Ti08 3.037(3) . ?
Ti07 O00C 1.983(7) . ?
Ti07 O00D 2.029(7) . ?
Ti07 O00N 1.918(7) . ?
Ti07 O03W 2.214(11) . ?
Ti07 O018 1.707(8) . ?
Ti07 O031 1.859(11) . ?
Ti07 C42 2.686(15) . ?
Ti07 O2 2.23(2) . ?
Ti08 O00D 1.912(7) . ?
Ti08 O00N 2.051(7) . ?
Ti08 O00P 1.986(7) . ?
Ti08 O3 2.171(12) . ?
Ti08 O015 1.744(9) . ?
Ti08 O1 1.904(11) . ?
Cl1 C43 1.682(19) . ?
O00B C01G 1.417(12) . ?
O00C C026 1.390(13) . ?
O00E C02V 1.254(13) . ?
O00F C02L 1.256(13) . ?
O00G C029 1.387(14) . ?
O00H C016 1.253(10) . ?
O00I C01F 1.253(9) . ?
O00J C01B 1.410(13) . ?
O00K C02S 1.252(9) . ?
O00M C02V 1.255(13) . ?
O00O C01Y 1.375(13) . ?
O00P C017 1.394(13) . ?
O00Q C02T 1.382(14) . ?
O00R C02B 1.401(13) . ?
O00S C02L 1.285(13) . ?
O00T C01V 1.344(13) . ?
O00U C01W 1.343(12) . ?
O00V C01P 1.393(14) . ?
O00W C01U 1.257(9) . ?
O00X C02E 1.317(13) . ?
O00Y C03U 1.248(14) . ?
O00Z C02R 1.365(14) . ?
O3 C42 1.362(17) . ?
O010 C03U 1.285(14) . ?
O011 C023 1.399(14) . ?
O012 C055 1.460(19) . ?
O015 C02A 1.417(14) . ?
O018 C39 1.367(16) . ?
O031 C42 1.219(16) . ?
C42 C43 1.533(10) . ?
C8 C7 1.415(15) . ?
C8 C01S 1.514(15) . ?
C8 C01V 1.402(15) . ?
C01B C03B 1.351(16) . ?
C01B C035 1.394(16) . ?
C110 C7 1.411(15) . ?
C110 C108 1.357(16) . ?
C110 C03H 1.539(16) . ?
C01D C03J 1.494(16) . ?
C01D C017 1.377(16) . ?
C01D C049 1.424(17) . ?
C01E C02F 1.481(16) . ?
C01E C02M 1.399(17) . ?
C01E C026 1.411(16) . ?
C01F C02S 1.58(2) . ?
C01G C020 1.358(15) . ?
C01G C022 1.372(16) . ?
C01H C01T 1.387(16) . ?
C01H C02E 1.387(16) . ?
C01H C036 1.574(16) . ?
C01I H01A 0.9900 . ?
C01I H01B 0.9900 . ?
C01I C01K 1.472(16) . ?
C01I C47 1.456(16) . ?
C01J C02B 1.414(16) . ?
C01J C02X 1.397(16) . ?
C01J C03E 1.507(15) . ?
C01K C02E 1.439(16) . ?
C01K C02W 1.389(16) . ?
C01L C017 1.369(16) . ?
C01L C028 1.575(17) . ?
C01L C042 1.434(18) . ?
C01M C02K 1.515(16) . ?
C01M C023 1.385(17) . ?
C01M C025 1.393(16) . ?
C7 H7 0.9500 . ?
C01O C01T 1.425(18) . ?
C01O C02W 1.382(17) . ?
C01O C04K 1.544(17) . ?
C01P C01Q 1.336(16) . ?
C01P C01R 1.386(17) . ?
C01Q C02O 1.432(18) . ?
C01Q C039 1.502(17) . ?
C01R C02U 1.358(17) . ?
C01R C03S 1.541(17) . ?
C01S H01C 0.9900 . ?
C01S H01D 0.9900 . ?
C01S C020 1.528(15) . ?
C01T H01T 0.9500 . ?
C01U C016 1.49(2) . ?
C01V C9 1.382(15) . ?
C01W C02G 1.411(17) . ?
C01W C02P 1.399(16) . ?
C108 H108 0.9500 . ?
C108 C9 1.392(16) . ?
C01Y C02D 1.386(16) . ?
C01Y C02Y 1.370(16) . ?
C01Z H01Z 0.9500 . ?
C01Z C02Z 1.363(16) . ?
C01Z C020 1.396(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C02A C032 1.375(16) . ?
C02A C037 1.343(15) . ?
C02B C021 1.362(16) . ?
C02C H02C 0.9500 . ?
C02C C02Z 1.421(17) . ?
C02C C022 1.377(16) . ?
C02D C03R 1.518(16) . ?
C02D C04W 1.354(17) . ?
C02F H02A 0.9900 . ?
C02F H02B 0.9900 . ?
C02F C40 1.527(16) . ?
C02G C039 1.529(16) . ?
C02G C051 1.367(17) . ?
C9 C10 1.532(15) . ?
C02I C02R 1.387(16) . ?
C02I C03R 1.507(16) . ?
C02I C04L 1.415(17) . ?
C02K H02D 0.9900 . ?
C02K H02E 0.9900 . ?
C02K C021 1.572(17) . ?
C02L C02V 1.467(16) . ?
C02M H02M 0.9500 . ?
C02M C04H 1.413(19) . ?
C02N H02N 0.9500 . ?
C02N C037 1.431(16) . ?
C02N C106 1.386(16) . ?
C02O H02O 0.9500 . ?
C02O C02Q 1.377(18) . ?
C02P C04G 1.390(17) . ?
C02P C10 1.478(16) . ?
C02Q C02U 1.353(18) . ?
C02Q C51 1.56(2) . ?
C02R C03N 1.406(17) . ?
C02T C03C 1.328(17) . ?
C02T C034 1.370(17) . ?
C02U H02U 0.9500 . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C04E 1.409(17) . ?
C02Y C107 1.406(19) . ?
C02Y C040 1.536(18) . ?
C02Z C03O 1.551(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(18) . ?
C44 C40 1.390(17) . ?
C03B C03Y 1.492(17) . ?
C03B C041 1.420(17) . ?
C03C C61 1.415(18) . ?
C03C C028 1.556(17) . ?
C03D H03A 0.9900 . ?
C03D H03B 0.9900 . ?
C03D C03F 1.556(17) . ?
C03D C03M 1.507(17) . ?
C03E H03C 0.9900 . ?
C03E H03D 0.9900 . ?
C03E C032 1.513(15) . ?
C03F C023 1.347(17) . ?
C03F C024 1.400(18) . ?
C03G C03X 1.370(17) . ?
C03G C04L 1.396(19) . ?
C03G C20 1.489(18) . ?
C03H C71 1.498(19) . ?
C03H C109 1.569(19) . ?
C03H C85 1.57(2) . ?
C03I H03I 0.9500 . ?
C03I C030 1.363(17) . ?
C03I C033 1.415(19) . ?
C03J H03E 0.9900 . ?
C03J H03F 0.9900 . ?
C03J C037 1.527(15) . ?
C03K C024 1.367(19) . ?
C03K C025 1.346(17) . ?
C03K C048 1.555(19) . ?
C03M C04J 1.404(17) . ?
C03M C026 1.421(17) . ?
C03N C03X 1.365(16) . ?
C03N C03Y 1.559(17) . ?
C03O C044 1.518(19) . ?
C03O C050 1.50(2) . ?
C03O C056 1.57(2) . ?
C03P C48 1.50(2) . ?
C03P C042 1.383(19) . ?
C03P C049 1.360(19) . ?
C03Q C04C 1.386(19) . ?
C03Q C041 1.332(19) . ?
C03Q C14 1.57(2) . ?
C03R H03G 0.9900 . ?
C03R H03H 0.9900 . ?
C03S H03J 0.9900 . ?
C03S H03K 0.9900 . ?
C03S C035 1.533(16) . ?
C03U C1 1.514(18) . ?
C03X H03X 0.9500 . ?
C03Y H03L 0.9900 . ?
C03Y H03M 0.9900 . ?
C45 C46 1.415(19) . ?
C45 C31 1.54(2) . ?
C04C H04C 0.9500 . ?
C04C C035 1.452(16) . ?
C04D C04S 1.396(17) . ?
C04D C029 1.386(17) . ?
C04D C040 1.530(17) . ?
C04E C21 1.48(2) . ?
C04E C045 1.353(17) . ?
C04G H04G 0.9500 . ?
C04G C92 1.381(18) . ?
C04H C04J 1.366(19) . ?
C04H C86 1.54(2) . ?
C04J H04J 0.9500 . ?
C04K C04P 1.534(19) . ?
C04K C04Y 1.492(18) . ?
C04K C059 1.572(18) . ?
C04L H04L 0.9500 . ?
C51 C52 1.49(2) . ?
C51 C50 1.62(3) . ?
C51 C38 1.47(2) . ?
C51 C49 1.47(3) . ?
C51 C53 1.61(3) . ?
C51 C54 1.53(3) . ?
C20 C23 1.49(2) . ?
C20 C22 1.40(2) . ?
C20 C102 1.69(2) . ?
C20 C26 1.48(3) . ?
C20 C24 1.71(3) . ?
C20 C19 1.41(2) . ?
C04P H04A 0.9800 . ?
C04P H04B 0.9804 . ?
C04P H04D 0.9803 . ?
C89 C04T 1.67(2) . ?
C89 C04W 1.376(18) . ?
C89 C107 1.45(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9801 . ?
C71 H71C 0.9799 . ?
C04S H04S 0.9500 . ?
C04S C033 1.396(19) . ?
C04T C05G 1.55(2) . ?
C04T C18 1.43(2) . ?
C04T C05Q 1.38(2) . ?
C72 C4 1.49(2) . ?
C72 C6 1.53(2) . ?
C72 C2 1.54(2) . ?
C72 C106 1.549(18) . ?
C72 C5 1.52(3) . ?
C72 C111 1.55(3) . ?
C72 C3 1.50(3) . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 Cl3 1.818(16) . ?
C1 Cl2 1.80(2) . ?
C04W H04W 0.9500 . ?
C107 H107 0.9500 . ?
C04Y H04E 0.9802 . ?
C04Y H04F 0.9804 . ?
C04Y H04H 0.9802 . ?
C04Z C75 1.49(2) . ?
C04Z C76 1.66(3) . ?
C04Z C69 1.51(2) . ?
C04Z C033 1.52(2) . ?
C04Z C41 1.51(3) . ?
C04Z C70 1.68(3) . ?
C04Z C74 1.53(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(17) . ?
C13 H13A 0.9801 . ?
C13 H13B 0.9802 . ?
C13 H13C 0.9798 . ?
C13 C14 1.53(3) . ?
C92 C15 1.52(2) . ?
C92 C051 1.457(19) . ?
C17 H17A 0.9798 . ?
C17 H17B 0.9799 . ?
C17 H17C 0.9804 . ?
C17 C15 1.54(2) . ?
C15 C83 1.50(2) . ?
C15 C16 1.60(3) . ?
C109 H10A 0.9802 . ?
C109 H10B 0.9805 . ?
C109 H10C 0.9798 . ?
C05F H05A 0.9798 . ?
C05F H05B 0.9801 . ?
C05F H05C 0.9798 . ?
C05F C055 1.58(2) . ?
C05G H05D 0.9800 . ?
C05G H05E 0.9798 . ?
C05G H05F 0.9800 . ?
C4 H4A 0.9798 . ?
C4 H4B 0.9799 . ?
C4 H4C 0.9799 . ?
C75 H75A 0.9793 . ?
C75 H75B 0.9800 . ?
C75 H75C 1.0056 . ?
C18 H18A 0.9799 . ?
C18 H18B 0.9805 . ?
C18 H18C 0.9798 . ?
C98 H98A 0.9798 . ?
C98 H98B 0.9801 . ?
C98 H98C 0.9800 . ?
C98 C048 1.55(2) . ?
C86 C68 1.58(3) . ?
C86 C77 1.36(2) . ?
C86 C73 1.528(10) . ?
C86 C88 1.35(3) . ?
C86 C67 1.54(2) . ?
C86 C87 1.63(3) . ?
C05Q H05G 0.9800 . ?
C05Q H05H 0.9796 . ?
C05Q H05I 0.9802 . ?
C76 H76A 0.9805 . ?
C76 H76B 0.9804 . ?
C76 H76C 0.9798 . ?
C83 H83A 0.9804 . ?
C83 H83B 0.9793 . ?
C83 H83C 0.9798 . ?
C6 H6A 0.9798 . ?
C6 H6B 0.9802 . ?
C6 H6C 0.9799 . ?
C23 H23A 0.9797 . ?
C23 H23B 0.9802 . ?
C23 H23C 0.9798 . ?
C22 H22A 0.9806 . ?
C22 H22B 0.9797 . ?
C22 H22C 0.9801 . ?
C47 C39 1.454(18) . ?
C100 H10D 0.9801 . ?
C100 H10E 0.9798 . ?
C100 H10F 0.9800 . ?
C100 C048 1.45(2) . ?
C06C H06A 0.9799 . ?
C06C H06B 0.9801 . ?
C06C H06C 0.9796 . ?
C06C C055 1.51(2) . ?
C2 H2A 0.9799 . ?
C2 H2B 0.9801 . ?
C2 H2C 0.9800 . ?
C52 H52A 0.9806 . ?
C52 H52B 0.9799 . ?
C52 H52C 0.9796 . ?
C16 H16A 0.9804 . ?
C16 H16B 0.9798 . ?
C16 H16C 0.9797 . ?
C50 H50A 0.9803 . ?
C50 H50B 0.9801 . ?
C50 H50C 0.9800 . ?
C104 H10G 0.9801 . ?
C104 H10H 0.9792 . ?
C104 H10I 0.9796 . ?
C104 C14 1.53(3) . ?
C69 H69A 0.9798 . ?
C69 H69B 0.9801 . ?
C69 H69C 0.9802 . ?
C11 H11A 0.9801 . ?
C11 H11B 0.9798 . ?
C11 H11C 0.9808 . ?
C11 C14 1.61(3) . ?
C48 C55 1.47(3) . ?
C48 C57 1.46(2) . ?
C48 C59 1.51(3) . ?
C48 C56 1.45(3) . ?
C48 C58 1.55(3) . ?
C48 C60 1.46(3) . ?
C61 H61 0.9500 . ?
C61 C29 1.363(19) . ?
C021 C045 1.400(17) . ?
C21 C95 1.42(3) . ?
C21 C96 1.64(3) . ?
C21 C93 1.58(3) . ?
C21 C97 1.39(2) . ?
C21 C91 1.60(3) . ?
C21 C94 1.58(3) . ?
C022 C047 1.570(17) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C10 H10J 0.9900 . ?
C10 H10K 0.9900 . ?
C27 C29 1.56(2) . ?
C27 C62 1.52(3) . ?
C27 C63 1.54(2) . ?
C27 C65 1.45(3) . ?
C27 C64 1.56(3) . ?
C27 C25 1.46(3) . ?
C27 C28 1.51(3) . ?
C028 H02F 0.9900 . ?
C028 H02G 0.9900 . ?
C029 C030 1.407(17) . ?
C29 C30 1.363(19) . ?
C30 H30 0.9500 . ?
C30 C034 1.379(17) . ?
C030 C047 1.494(17) . ?
C31 C32 1.56(3) . ?
C31 C34 1.55(3) . ?
C31 C36 1.48(3) . ?
C31 C33 1.53(3) . ?
C31 C35 1.49(3) . ?
C31 C37 1.58(3) . ?
C032 C043 1.404(16) . ?
C034 C036 1.568(17) . ?
C036 H03N 0.9900 . ?
C036 H03O 0.9900 . ?
C106 C043 1.396(16) . ?
C039 H03P 0.9900 . ?
C039 H03Q 0.9900 . ?
C39 C40 1.391(18) . ?
C040 H04I 0.9900 . ?
C040 H04K 0.9900 . ?
C041 H041 0.9500 . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C044 H04M 0.9812 . ?
C044 H04N 0.9789 . ?
C044 H04O 0.9799 . ?
C045 H045 0.9500 . ?
C047 H04P 0.9900 . ?
C047 H04Q 0.9900 . ?
C048 C90 1.51(2) . ?
C048 C101 1.51(3) . ?
C048 C99 1.56(3) . ?
C048 C84 1.45(3) . ?
C049 H049 0.9500 . ?
C050 H05J 0.9802 . ?
C050 H05K 0.9798 . ?
C050 H05L 0.9794 . ?
C051 H051 0.9500 . ?
C68 H68A 0.9793 . ?
C68 H68B 0.9799 . ?
C68 H68C 0.9789 . ?
C055 H055 1.0000 . ?
C056 H05M 0.9800 . ?
C056 H05N 0.9799 . ?
C056 H05O 0.9805 . ?
C14 C103 1.56(3) . ?
C14 C12 1.51(3) . ?
C14 C105 1.63(3) . ?
C059 H05P 0.9792 . ?
C059 H05Q 0.9803 . ?
C059 H05R 0.9804 . ?
C90 H90A 0.9799 . ?
C90 H90B 0.9802 . ?
C90 H90C 0.9799 . ?
C38 H38A 0.9807 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C102 H10L 0.9796 . ?
C102 H10M 0.9806 . ?
C102 H10N 0.9796 . ?
C77 H77A 0.9798 . ?
C77 H77B 0.9798 . ?
C77 H77C 0.9805 . ?
C85 H85A 0.9799 . ?
C85 H85B 0.9802 . ?
C85 H85C 0.9800 . ?
C55 H55A 0.9812 . ?
C55 H55B 0.9796 . ?
C55 H55C 0.9803 . ?
C57 H57A 0.9803 . ?
C57 H57B 0.9792 . ?
C57 H57C 0.9802 . ?
C59 H59A 0.9797 . ?
C59 H59B 0.9798 . ?
C59 H59C 0.9799 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9798 . ?
C62 H62C 0.9801 . ?
C63 H63A 0.9810 . ?
C63 H63B 0.9803 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9799 . ?
C65 H65B 0.9803 . ?
C65 H65C 0.9798 . ?
C32 H32A 0.9798 . ?
C32 H32B 0.9802 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9802 . ?
C34 H34B 0.9798 . ?
C34 H34C 0.9799 . ?
C36 H36A 0.9792 . ?
C36 H36B 0.9801 . ?
C36 H36C 0.9806 . ?
C56 H56A 0.9799 . ?
C56 H56B 0.9808 . ?
C56 H56C 0.9802 . ?
C58 H58A 0.9804 . ?
C58 H58B 0.9797 . ?
C58 H58C 0.9793 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9795 . ?
C60 H60C 0.9806 . ?
C64 H64A 0.9790 . ?
C64 H64B 0.9801 . ?
C64 H64C 0.9799 . ?
C95 H95A 0.9799 . ?
C95 H95B 0.9803 . ?
C95 H95C 0.9796 . ?
C96 H96A 0.9803 . ?
C96 H96B 0.9798 . ?
C96 H96C 0.9801 . ?
C93 H93A 0.9803 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9797 . ?
C25 H25A 0.9804 . ?
C25 H25B 0.9799 . ?
C25 H25C 0.9927 . ?
C28 H28A 0.9807 . ?
C28 H28B 0.9796 . ?
C28 H28C 0.9797 . ?
C33 H33A 0.9798 . ?
C33 H33B 0.9799 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9804 . ?
C35 H35B 0.9797 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9803 . ?
C37 H37B 0.9799 . ?
C37 H37C 0.9802 . ?
C73 H73A 0.9805 . ?
C73 H73B 0.9801 . ?
C73 H73C 0.9797 . ?
C49 H49A 0.9794 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9802 . ?
C53 H53A 0.9799 . ?
C53 H53B 0.9802 . ?
C53 H53C 0.9802 . ?
C54 H54A 0.9801 . ?
C54 H54B 0.9806 . ?
C54 H54C 0.9798 . ?
O2 C66 1.510(10) . ?
C80 H80A 0.9795 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9806 . ?
C80 C79 1.510(10) . ?
C79 H79 1.0000 . ?
C79 C78 1.517(10) . ?
C79 O1 1.48(3) . ?
C78 H78A 0.9802 . ?
C78 H78B 0.9794 . ?
C78 H78C 0.9804 . ?
C41 H41A 0.9801 . ?
C41 H41B 0.9804 . ?
C41 H41C 0.9796 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9803 . ?
C70 H70C 0.9800 . ?
C74 H74A 0.9794 . ?
C74 H74B 0.9795 . ?
C74 H74C 0.9808 . ?
C88 H88A 0.9795 . ?
C88 H88B 0.9809 . ?
C88 H88C 0.9802 . ?
C67 H67A 0.9803 . ?
C67 H67B 0.9797 . ?
C67 H67C 0.9793 . ?
C87 H87A 0.9794 . ?
C87 H87B 0.9796 . ?
C87 H87C 0.9799 . ?
C81 H81A 0.9799 . ?
C81 H81B 0.9801 . ?
C81 H81C 0.9800 . ?
C81 C66 1.457(10) . ?
C82 H82A 0.9799 . ?
C82 H82B 0.9806 . ?
C82 H82C 0.9799 . ?
C82 C66 1.445(10) . ?
C66 H66 1.0000 . ?
C26 H26A 0.9799 . ?
C26 H26B 0.9807 . ?
C26 H26C 0.9795 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9795 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9803 . ?
C19 H19B 0.9801 . ?
C19 H19C 0.9801 . ?
C103 H10O 0.9801 . ?
C103 H10P 0.9803 . ?
C103 H10Q 0.9794 . ?
C12 H12A 0.9799 . ?
C12 H12B 0.9799 . ?
C12 H12C 0.9800 . ?
C105 H10R 0.9801 . ?
C105 H10S 0.9801 . ?
C105 H10T 0.9792 . ?
C97 H97A 0.9797 . ?
C97 H97B 0.9796 . ?
C97 H97C 0.9804 . ?
C91 H91A 0.9808 . ?
C91 H91B 0.9799 . ?
C91 H91C 0.9796 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9799 . ?
C94 H94C 0.9798 . ?
C101 H10U 0.9801 . ?
C101 H10V 0.9800 . ?
C101 H10W 0.9808 . ?
C99 H99A 0.9799 . ?
C99 H99B 0.9798 . ?
C99 H99C 0.9796 . ?
C84 H84A 0.9798 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9801 . ?
C5 H5A 0.9802 . ?
C5 H5B 0.9799 . ?
C5 H5C 0.9801 . ?
C111 H11D 0.9802 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9802 . ?
C3 H3A 0.9799 . ?
C3 H3B 0.9802 . ?
C3 H3C 0.9798 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00C Ti01 Ti07 38.31(19) . . ?
O00D Ti01 Ti07 38.0(2) . . ?
O00D Ti01 O00C 75.5(3) . . ?
O00D Ti01 O00F 90.3(3) . . ?
O00D Ti01 O00M 155.2(3) . . ?
O00F Ti01 Ti07 83.2(2) . . ?
O00F Ti01 O00C 88.3(3) . . ?
O00F Ti01 O00M 76.9(3) . . ?
O00M Ti01 Ti07 118.23(19) . . ?
O00M Ti01 O00C 82.8(3) . . ?
O00R Ti01 Ti07 140.1(2) . . ?
O00R Ti01 O00C 174.8(3) . . ?
O00R Ti01 O00D 104.0(3) . . ?
O00R Ti01 O00F 86.5(3) . . ?
O00R Ti01 O00M 96.5(3) . . ?
O011 Ti01 Ti07 106.3(2) . . ?
O011 Ti01 O00C 91.8(3) . . ?
O011 Ti01 O00D 104.9(3) . . ?
O011 Ti01 O00F 164.3(3) . . ?
O011 Ti01 O00M 87.6(3) . . ?
O011 Ti01 O00R 93.4(3) . . ?
O00H Ti02 Ti08 119.8(2) . . ?
O00N Ti02 Ti08 37.3(2) . . ?
O00N Ti02 O00H 154.0(3) . . ?
O00N Ti02 O00P 74.5(3) . . ?
O00N Ti02 O00W 87.6(3) . . ?
O00P Ti02 Ti08 37.3(2) . . ?
O00P Ti02 O00H 84.5(3) . . ?
O00P Ti02 O00W 89.7(3) . . ?
O00Q Ti02 Ti08 100.8(2) . . ?
O00Q Ti02 O00H 88.9(3) . . ?
O00Q Ti02 O00N 105.7(3) . . ?
O00Q Ti02 O00P 89.2(3) . . ?
O00Q Ti02 O00W 165.8(3) . . ?
O00Q Ti02 O00X 94.0(3) . . ?
O00W Ti02 Ti08 86.7(2) . . ?
O00W Ti02 O00H 77.0(3) . . ?
O00X Ti02 Ti08 141.5(3) . . ?
O00X Ti02 O00H 95.7(3) . . ?
O00X Ti02 O00N 104.5(3) . . ?
O00X Ti02 O00P 176.7(4) . . ?
O00X Ti02 O00W 87.2(3) . . ?
O00A Ti03 Ti06 38.2(2) . . ?
O00A Ti03 O00I 155.0(3) . 2_655 ?
O00A Ti03 O00J 74.9(3) . . ?
O00A Ti03 O00K 86.8(3) . . ?
O00I Ti03 Ti06 120.6(2) 2_655 . ?
O00I Ti03 O00J 85.6(3) 2_655 . ?
O00J Ti03 Ti06 36.7(2) . . ?
O00K Ti03 Ti06 87.5(2) . . ?
O00K Ti03 O00I 77.8(3) . 2_655 ?
O00K Ti03 O00J 90.4(3) . . ?
O00U Ti03 Ti06 141.1(2) . . ?
O00U Ti03 O00A 102.9(3) . . ?
O00U Ti03 O00I 96.4(3) . 2_655 ?
O00U Ti03 O00J 177.7(3) . . ?
O00U Ti03 O00K 88.8(3) . . ?
O00V Ti03 Ti06 99.0(3) . . ?
O00V Ti03 O00A 106.5(3) . . ?
O00V Ti03 O00I 87.7(3) . 2_655 ?
O00V Ti03 O00J 87.2(3) . . ?
O00V Ti03 O00K 165.4(3) . . ?
O00V Ti03 O00U 94.1(3) . . ?
O00B Ti04 Ti05 38.99(18) . . ?
O00B Ti04 O00E 82.4(3) . . ?
O00E Ti04 Ti05 118.0(2) . . ?
O00G Ti04 Ti05 107.3(3) . . ?
O00G Ti04 O00B 92.7(3) . . ?
O00G Ti04 O00E 89.0(4) . . ?
O00G Ti04 O00L 103.2(3) . . ?
O00G Ti04 O00O 93.3(3) . . ?
O00G Ti04 O00S 166.1(4) . . ?
O00L Ti04 Ti05 37.9(2) . . ?
O00L Ti04 O00B 75.7(3) . . ?
O00L Ti04 O00E 155.2(3) . . ?
O00L Ti04 O00S 90.3(3) . . ?
O00O Ti04 Ti05 139.5(3) . . ?
O00O Ti04 O00B 173.9(3) . . ?
O00O Ti04 O00E 96.3(3) . . ?
O00O Ti04 O00L 104.3(3) . . ?
O00O Ti04 O00S 86.4(3) . . ?
O00S Ti04 Ti05 81.5(2) . . ?
O00S Ti04 O00B 87.5(3) . . ?
O00S Ti04 O00E 77.2(3) . . ?
Ti06 Ti05 Ti04 72.82(7) . . ?
O00A Ti05 Ti04 114.2(2) . . ?
O00A Ti05 Ti06 42.1(2) . . ?
O00A Ti05 O00B 150.5(3) . . ?
O00A Ti05 O00L 79.2(3) . . ?
O00A Ti05 O010 84.4(3) . . ?
O00A Ti05 O014 90.6(3) . . ?
O00B Ti05 Ti04 41.60(18) . . ?
O00B Ti05 Ti06 109.4(2) . . ?
O00B Ti05 O00L 75.5(3) . . ?
O00B Ti05 O014 101.4(3) . . ?
O00L Ti05 Ti04 35.08(19) . . ?
O00L Ti05 Ti06 38.6(2) . . ?
O00L Ti05 O014 83.9(3) . . ?
O00T Ti05 Ti04 131.8(3) . . ?
O00T Ti05 Ti06 153.7(3) . . ?
O00T Ti05 O00A 111.8(3) . . ?
O00T Ti05 O00B 96.8(3) . . ?
O00T Ti05 O00L 160.7(4) . . ?
O00T Ti05 O010 95.5(4) . . ?
O00T Ti05 O014 80.3(4) . . ?
O010 Ti05 Ti04 102.4(3) . . ?
O010 Ti05 Ti06 85.8(3) . . ?
O010 Ti05 O00B 86.0(3) . . ?
O010 Ti05 O00L 101.5(3) . . ?
O010 Ti05 O014 171.8(3) . . ?
O014 Ti05 Ti04 85.6(2) . . ?
O014 Ti05 Ti06 94.9(2) . . ?
Ti05 Ti06 Ti03 71.01(7) . . ?
O00A Ti06 Ti03 33.88(19) . . ?
O00A Ti06 Ti05 37.67(19) . . ?
O00A Ti06 O00Y 78.9(3) . . ?
O00J Ti06 Ti03 40.3(2) . . ?
O00J Ti06 Ti05 110.7(2) . . ?
O00J Ti06 O00A 74.2(3) . . ?
O00J Ti06 O00Y 87.7(3) . . ?
O00L Ti06 Ti03 110.4(2) . . ?
O00L Ti06 Ti05 40.3(2) . . ?
O00L Ti06 O00A 76.5(3) . . ?
O00L Ti06 O00J 150.7(3) . . ?
O00L Ti06 O00Y 86.0(3) . . ?
O00Y Ti06 Ti03 81.9(2) . . ?
O00Y Ti06 Ti05 72.0(2) . . ?
O00Z Ti06 Ti03 105.0(3) . . ?
O00Z Ti06 Ti05 114.1(3) . . ?
O00Z Ti06 O00A 109.3(3) . . ?
O00Z Ti06 O00J 94.8(3) . . ?
O00Z Ti06 O00L 95.5(3) . . ?
O00Z Ti06 O00Y 171.8(4) . . ?
O012 Ti06 Ti03 134.3(3) . . ?
O012 Ti06 Ti05 137.8(3) . . ?
O012 Ti06 O00A 156.5(3) . . ?
O012 Ti06 O00J 97.6(4) . . ?
O012 Ti06 O00L 109.1(4) . . ?
O012 Ti06 O00Y 78.9(3) . . ?
O012 Ti06 O00Z 93.0(4) . . ?
Ti08 Ti07 Ti01 72.21(7) . . ?
O00C Ti07 Ti01 41.5(2) . . ?
O00C Ti07 Ti08 110.1(2) . . ?
O00C Ti07 O00D 75.5(3) . . ?
O00C Ti07 O03W 99.2(4) . . ?
O00C Ti07 C42 89.6(4) . . ?
O00C Ti07 O2 99.4(6) . . ?
O00D Ti07 Ti01 34.76(19) . . ?
O00D Ti07 Ti08 38.19(19) . . ?
O00D Ti07 O03W 77.9(3) . . ?
O00D Ti07 C42 81.8(4) . . ?
O00D Ti07 O2 148.4(6) . . ?
O00N Ti07 Ti01 112.8(2) . . ?
O00N Ti07 Ti08 41.7(2) . . ?
O00N Ti07 O00C 151.7(3) . . ?
O00N Ti07 O00D 78.0(3) . . ?
O00N Ti07 O03W 84.8(4) . . ?
O00N Ti07 C42 76.8(4) . . ?
O00N Ti07 O2 97.9(6) . . ?
O03W Ti07 Ti01 81.6(3) . . ?
O03W Ti07 Ti08 88.1(3) . . ?
O03W Ti07 C42 155.0(4) . . ?
O03W Ti07 O2 133.3(6) . . ?
O018 Ti07 Ti01 129.5(4) . . ?
O018 Ti07 Ti08 149.7(4) . . ?
O018 Ti07 O00C 98.3(4) . . ?
O018 Ti07 O00D 152.4(5) . . ?
O018 Ti07 O00N 109.9(4) . . ?
O018 Ti07 O03W 76.6(5) . . ?
O018 Ti07 O031 103.2(6) . . ?
O018 Ti07 C42 125.5(6) . . ?
O018 Ti07 O2 58.6(7) . . ?
O031 Ti07 Ti01 103.0(3) . . ?
O031 Ti07 Ti08 89.2(4) . . ?
O031 Ti07 O00C 87.1(4) . . ?
O031 Ti07 O00D 103.4(4) . . ?
O031 Ti07 O00N 89.4(4) . . ?
O031 Ti07 O03W 173.7(4) . . ?
O031 Ti07 C42 23.1(4) . . ?
C42 Ti07 Ti01 90.0(3) . . ?
C42 Ti07 Ti08 66.9(4) . . ?
O2 Ti07 Ti01 136.4(6) . . ?
O2 Ti07 Ti08 124.0(6) . . ?
Ti07 Ti08 Ti02 71.10(7) . . ?
O00D Ti08 Ti02 110.9(2) . . ?
O00D Ti08 Ti07 41.0(2) . . ?
O00D Ti08 O00N 77.6(3) . . ?
O00D Ti08 O00P 150.5(3) . . ?
O00D Ti08 O3 83.5(4) . . ?
O00N Ti08 Ti02 33.3(2) . . ?
O00N Ti08 Ti07 38.5(2) . . ?
O00N Ti08 O3 82.0(4) . . ?
O00P Ti08 Ti02 39.7(2) . . ?
O00P Ti08 Ti07 109.7(2) . . ?
O00P Ti08 O00N 73.0(3) . . ?
O00P Ti08 O3 89.8(4) . . ?
O3 Ti08 Ti02 86.0(3) . . ?
O3 Ti08 Ti07 71.2(3) . . ?
O015 Ti08 Ti02 111.8(4) . . ?
O015 Ti08 Ti07 126.0(4) . . ?
O015 Ti08 O00D 101.2(4) . . ?
O015 Ti08 O00N 120.3(5) . . ?
O015 Ti08 O00P 95.8(4) . . ?
O015 Ti08 O3 157.8(5) . . ?
O015 Ti08 O1 86.2(6) . . ?
O1 Ti08 Ti02 133.6(4) . . ?
O1 Ti08 Ti07 132.5(4) . . ?
O1 Ti08 O00D 106.4(4) . . ?
O1 Ti08 O00N 152.4(5) . . ?
O1 Ti08 O00P 98.6(4) . . ?
Ti03 O00A Ti05 149.1(4) . . ?
Ti03 O00A Ti06 107.9(3) . . ?
Ti05 O00A Ti06 100.2(3) . . ?
Ti05 O00B Ti04 99.4(3) . . ?
C01G O00B Ti04 131.9(6) . . ?
C01G O00B Ti05 128.5(6) . . ?
Ti07 O00C Ti01 100.2(3) . . ?
C026 O00C Ti01 130.9(6) . . ?
C026 O00C Ti07 128.6(6) . . ?
Ti01 O00D Ti07 107.2(3) . . ?
Ti01 O00D Ti08 148.2(4) . . ?
Ti08 O00D Ti07 100.8(3) . . ?
C02V O00E Ti04 114.3(8) . . ?
C02L O00F Ti01 114.8(7) . . ?
C029 O00G Ti04 141.7(7) . . ?
C016 O00H Ti02 114.1(8) . . ?
C01F O00I Ti03 116.1(8) . 2_655 ?
Ti06 O00J Ti03 103.0(3) . . ?
C01B O00J Ti03 128.8(7) . . ?
C01B O00J Ti06 128.2(7) . . ?
C02S O00K Ti03 116.6(8) . . ?
Ti04 O00L Ti05 107.0(3) . . ?
Ti04 O00L Ti06 147.5(4) . . ?
Ti06 O00L Ti05 101.0(3) . . ?
C02V O00M Ti01 114.5(7) . . ?
Ti02 O00N Ti07 147.2(4) . . ?
Ti02 O00N Ti08 109.4(3) . . ?
Ti07 O00N Ti08 99.8(3) . . ?
C01Y O00O Ti04 130.6(7) . . ?
Ti08 O00P Ti02 103.1(3) . . ?
C017 O00P Ti02 129.7(6) . . ?
C017 O00P Ti08 127.0(6) . . ?
C02T O00Q Ti02 139.6(7) . . ?
C02B O00R Ti01 131.5(7) . . ?
C02L O00S Ti04 115.0(7) . . ?
C01V O00T Ti05 160.0(8) . . ?
C01W O00U Ti03 135.8(7) . . ?
C01P O00V Ti03 141.4(7) . . ?
C01U O00W Ti02 115.5(8) . . ?
C02E O00X Ti02 137.9(8) . . ?
C03U O00Y Ti06 129.7(8) . . ?
C02R O00Z Ti06 135.0(8) . . ?
C42 O3 Ti08 125.8(9) . . ?
C03U O010 Ti05 122.9(7) . . ?
C023 O011 Ti01 139.2(7) . . ?
C055 O012 Ti06 153.2(9) . . ?
C02A O015 Ti08 143.8(10) . . ?
C39 O018 Ti07 162.2(10) . . ?
C42 O031 Ti07 120.0(10) . . ?
O3 C42 Ti07 94.9(8) . . ?
O3 C42 C43 113.3(15) . . ?
O031 C42 Ti07 36.8(7) . . ?
O031 C42 O3 131.3(13) . . ?
O031 C42 C43 112.2(15) . . ?
C43 C42 Ti07 147.9(12) . . ?
C7 C8 C01S 119.5(10) . . ?
C01V C8 C7 118.4(11) . . ?
C01V C8 C01S 121.8(10) . . ?
C03B C01B O00J 119.0(11) . . ?
C03B C01B C035 123.1(11) . . ?
C035 C01B O00J 117.9(10) . . ?
C7 C110 C03H 123.8(11) . . ?
C108 C110 C7 117.9(10) . . ?
C108 C110 C03H 118.3(12) . . ?
C017 C01D C03J 121.4(11) . . ?
C017 C01D C049 120.4(13) . . ?
C049 C01D C03J 118.0(12) . . ?
C02M C01E C02F 119.5(11) . . ?
C02M C01E C026 117.8(12) . . ?
C026 C01E C02F 122.5(11) . . ?
O00I C01F O00I 130.1(14) . 2_655 ?
O00I C01F C02S 115.0(7) . . ?
O00I C01F C02S 114.9(7) 2_655 . ?
C020 C01G O00B 117.4(11) . . ?
C020 C01G C022 121.3(11) . . ?
C022 C01G O00B 121.3(10) . . ?
C01T C01H C02E 122.1(12) . . ?
C01T C01H C036 114.8(12) . . ?
C02E C01H C036 122.2(10) . . ?
H01A C01I H01B 107.0 . . ?
C01K C01I H01A 107.6 . . ?
C01K C01I H01B 107.6 . . ?
C47 C01I H01A 107.6 . . ?
C47 C01I H01B 107.6 . . ?
C47 C01I C01K 118.9(11) . . ?
C02B C01J C03E 121.6(10) . . ?
C02X C01J C02B 114.8(11) . . ?
C02X C01J C03E 123.5(11) . . ?
C02E C01K C01I 119.7(11) . . ?
C02W C01K C01I 121.5(11) . . ?
C02W C01K C02E 118.6(12) . . ?
C017 C01L C028 124.7(11) . . ?
C017 C01L C042 118.7(12) . . ?
C042 C01L C028 116.6(12) . . ?
C023 C01M C02K 123.0(11) . . ?
C023 C01M C025 113.9(12) . . ?
C025 C01M C02K 122.7(12) . . ?
C8 C7 H7 120.1 . . ?
C110 C7 C8 119.9(11) . . ?
C110 C7 H7 120.1 . . ?
C01T C01O C04K 117.0(13) . . ?
C02W C01O C01T 119.3(11) . . ?
C02W C01O C04K 123.7(13) . . ?
C01Q C01P O00V 117.9(12) . . ?
C01Q C01P C01R 125.6(13) . . ?
C01R C01P O00V 116.5(12) . . ?
C01P C01Q C02O 114.9(13) . . ?
C01P C01Q C039 123.7(12) . . ?
C02O C01Q C039 120.4(12) . . ?
C01P C01R C03S 120.5(12) . . ?
C02U C01R C01P 115.4(12) . . ?
C02U C01R C03S 124.0(12) . . ?
C8 C01S H01C 108.9 . . ?
C8 C01S H01D 108.9 . . ?
C8 C01S C020 113.3(9) . . ?
H01C C01S H01D 107.7 . . ?
C020 C01S H01C 108.9 . . ?
C020 C01S H01D 108.9 . . ?
C01H C01T C01O 118.9(13) . . ?
C01H C01T H01T 120.5 . . ?
C01O C01T H01T 120.5 . . ?
O00W C01U O00W 129.0(15) 2_655 . ?
O00W C01U C016 115.5(8) . . ?
O00W C01U C016 115.5(8) 2_655 . ?
O00T C01V C8 118.8(11) . . ?
O00T C01V C9 118.9(11) . . ?
C9 C01V C8 122.2(11) . . ?
O00U C01W C02G 121.5(10) . . ?
O00U C01W C02P 116.6(11) . . ?
C02P C01W C02G 121.5(10) . . ?
C110 C108 H108 117.5 . . ?
C110 C108 C9 125.0(11) . . ?
C9 C108 H108 117.5 . . ?
O00O C01Y C02D 118.4(11) . . ?
C02Y C01Y O00O 119.3(10) . . ?
C02Y C01Y C02D 122.0(11) . . ?
C02Z C01Z H01Z 118.4 . . ?
C02Z C01Z C020 123.2(12) . . ?
C020 C01Z H01Z 118.4 . . ?
Cl1 C43 H43A 108.1 . . ?
Cl1 C43 H43B 108.1 . . ?
C42 C43 Cl1 116.8(14) . . ?
C42 C43 H43A 108.1 . . ?
C42 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C032 C02A O015 117.5(11) . . ?
C037 C02A O015 117.4(11) . . ?
C037 C02A C032 123.8(11) . . ?
O00R C02B C01J 116.1(10) . . ?
C021 C02B O00R 120.4(12) . . ?
C021 C02B C01J 123.3(10) . . ?
C02Z C02C H02C 119.2 . . ?
C022 C02C H02C 119.2 . . ?
C022 C02C C02Z 121.7(12) . . ?
C01Y C02D C03R 118.2(11) . . ?
C04W C02D C01Y 119.9(13) . . ?
C04W C02D C03R 122.0(12) . . ?
O00X C02E C01H 123.5(10) . . ?
O00X C02E C01K 117.6(11) . . ?
C01H C02E C01K 118.8(11) . . ?
C01E C02F H02A 109.0 . . ?
C01E C02F H02B 109.0 . . ?
C01E C02F C40 112.7(10) . . ?
H02A C02F H02B 107.8 . . ?
C40 C02F H02A 109.0 . . ?
C40 C02F H02B 109.0 . . ?
C01W C02G C039 121.7(10) . . ?
C051 C02G C01W 117.6(11) . . ?
C051 C02G C039 120.5(12) . . ?
C01V C9 C108 116.3(11) . . ?
C01V C9 C10 119.2(10) . . ?
C108 C9 C10 124.3(12) . . ?
C02R C02I C03R 121.7(9) . . ?
C02R C02I C04L 118.0(12) . . ?
C04L C02I C03R 120.3(13) . . ?
C01M C02K H02D 107.6 . . ?
C01M C02K H02E 107.6 . . ?
C01M C02K C021 118.9(11) . . ?
H02D C02K H02E 107.0 . . ?
C021 C02K H02D 107.6 . . ?
C021 C02K H02E 107.6 . . ?
O00F C02L O00S 126.2(10) . . ?
O00F C02L C02V 117.3(12) . . ?
O00S C02L C02V 116.4(12) . . ?
C01E C02M H02M 118.6 . . ?
C01E C02M C04H 122.7(12) . . ?
C04H C02M H02M 118.6 . . ?
C037 C02N H02N 119.4 . . ?
C106 C02N H02N 119.4 . . ?
C106 C02N C037 121.2(11) . . ?
C01Q C02O H02O 118.8 . . ?
C02Q C02O C01Q 122.4(13) . . ?
C02Q C02O H02O 118.8 . . ?
C01W C02P C10 121.0(10) . . ?
C04G C02P C01W 118.8(12) . . ?
C04G C02P C10 119.8(12) . . ?
C02O C02Q C51 120.4(14) . . ?
C02U C02Q C02O 116.6(13) . . ?
C02U C02Q C51 123.1(13) . . ?
O00Z C02R C02I 121.1(11) . . ?
O00Z C02R C03N 119.4(12) . . ?
C02I C02R C03N 119.3(10) . . ?
O00K C02S O00K 131.0(15) . 2_655 ?
O00K C02S C01F 114.5(8) . . ?
O00K C02S C01F 114.5(8) 2_655 . ?
C03C C02T O00Q 118.0(12) . . ?
C03C C02T C034 122.8(13) . . ?
C034 C02T O00Q 119.2(12) . . ?
C01R C02U H02U 117.5 . . ?
C02Q C02U C01R 125.1(12) . . ?
C02Q C02U H02U 117.5 . . ?
O00E C02V O00M 126.7(11) . . ?
O00E C02V C02L 117.0(12) . . ?
O00M C02V C02L 116.3(12) . . ?
C01K C02W H02W 118.9 . . ?
C01O C02W C01K 122.2(12) . . ?
C01O C02W H02W 118.9 . . ?
C01J C02X H02X 118.0 . . ?
C01J C02X C04E 124.0(12) . . ?
C04E C02X H02X 118.0 . . ?
C01Y C02Y C107 119.1(12) . . ?
C01Y C02Y C040 124.2(11) . . ?
C107 C02Y C040 116.4(13) . . ?
C01Z C02Z C02C 115.9(11) . . ?
C01Z C02Z C03O 124.5(13) . . ?
C02C C02Z C03O 119.6(13) . . ?
C45 C44 H44 119.4 . . ?
C45 C44 C40 121.1(13) . . ?
C40 C44 H44 119.4 . . ?
C01B C03B C03Y 123.2(11) . . ?
C01B C03B C041 118.4(13) . . ?
C041 C03B C03Y 118.3(12) . . ?
C02T C03C C61 118.4(13) . . ?
C02T C03C C028 121.2(12) . . ?
C61 C03C C028 120.2(12) . . ?
H03A C03D H03B 107.8 . . ?
C03F C03D H03A 109.0 . . ?
C03F C03D H03B 109.0 . . ?
C03M C03D H03A 109.0 . . ?
C03M C03D H03B 109.0 . . ?
C03M C03D C03F 113.0(10) . . ?
C01J C03E H03C 107.6 . . ?
C01J C03E H03D 107.6 . . ?
C01J C03E C032 118.9(10) . . ?
H03C C03E H03D 107.0 . . ?
C032 C03E H03C 107.6 . . ?
C032 C03E H03D 107.6 . . ?
C023 C03F C03D 121.0(13) . . ?
C023 C03F C024 118.3(14) . . ?
C024 C03F C03D 120.6(13) . . ?
C03X C03G C04L 116.0(11) . . ?
C03X C03G C20 125.4(14) . . ?
C04L C03G C20 118.5(14) . . ?
C110 C03H C109 109.6(11) . . ?
C110 C03H C85 108.6(11) . . ?
C71 C03H C110 112.5(12) . . ?
C71 C03H C109 109.7(12) . . ?
C71 C03H C85 106.7(13) . . ?
C109 C03H C85 109.6(13) . . ?
C030 C03I H03I 118.0 . . ?
C030 C03I C033 123.9(12) . . ?
C033 C03I H03I 118.0 . . ?
C01D C03J H03E 108.7 . . ?
C01D C03J H03F 108.7 . . ?
C01D C03J C037 114.1(9) . . ?
H03E C03J H03F 107.6 . . ?
C037 C03J H03E 108.7 . . ?
C037 C03J H03F 108.7 . . ?
C024 C03K C048 120.6(14) . . ?
C025 C03K C024 118.6(13) . . ?
C025 C03K C048 120.8(13) . . ?
C04J C03M C03D 116.7(13) . . ?
C04J C03M C026 118.9(12) . . ?
C026 C03M C03D 124.4(12) . . ?
C02R C03N C03Y 118.8(11) . . ?
C03X C03N C02R 120.0(12) . . ?
C03X C03N C03Y 121.1(12) . . ?
C02Z C03O C056 107.3(12) . . ?
C044 C03O C02Z 109.1(12) . . ?
C044 C03O C056 112.6(13) . . ?
C050 C03O C02Z 111.5(12) . . ?
C050 C03O C044 110.7(13) . . ?
C050 C03O C056 105.5(13) . . ?
C042 C03P C48 120.8(17) . . ?
C049 C03P C48 120.7(16) . . ?
C049 C03P C042 118.2(13) . . ?
C04C C03Q C14 118.9(17) . . ?
C041 C03Q C04C 118.2(12) . . ?
C041 C03Q C14 122.8(16) . . ?
C02D C03R H03G 108.2 . . ?
C02D C03R H03H 108.2 . . ?
C02I C03R C02D 116.2(10) . . ?
C02I C03R H03G 108.2 . . ?
C02I C03R H03H 108.2 . . ?
H03G C03R H03H 107.4 . . ?
C01R C03S H03J 109.3 . . ?
C01R C03S H03K 109.3 . . ?
H03J C03S H03K 107.9 . . ?
C035 C03S C01R 111.8(10) . . ?
C035 C03S H03J 109.3 . . ?
C035 C03S H03K 109.3 . . ?
O00Y C03U O010 126.5(12) . . ?
O00Y C03U C1 116.6(12) . . ?
O010 C03U C1 116.9(11) . . ?
C03G C03X H03X 118.2 . . ?
C03N C03X C03G 123.6(12) . . ?
C03N C03X H03X 118.2 . . ?
C03B C03Y C03N 113.5(11) . . ?
C03B C03Y H03L 108.9 . . ?
C03B C03Y H03M 108.9 . . ?
C03N C03Y H03L 108.9 . . ?
C03N C03Y H03M 108.9 . . ?
H03L C03Y H03M 107.7 . . ?
C44 C45 C46 118.5(12) . . ?
C44 C45 C31 119.8(15) . . ?
C46 C45 C31 121.7(13) . . ?
C03Q C04C H04C 118.9 . . ?
C03Q C04C C035 122.2(13) . . ?
C035 C04C H04C 118.9 . . ?
C04S C04D C040 120.6(13) . . ?
C029 C04D C04S 116.8(12) . . ?
C029 C04D C040 122.3(12) . . ?
C02X C04E C21 116.8(12) . . ?
C045 C04E C02X 116.4(11) . . ?
C045 C04E C21 126.5(12) . . ?
C02P C04G H04G 118.7 . . ?
C92 C04G C02P 122.6(13) . . ?
C92 C04G H04G 118.7 . . ?
C02M C04H C86 118.3(15) . . ?
C04J C04H C02M 117.8(13) . . ?
C04J C04H C86 122.2(16) . . ?
C03M C04J H04J 118.8 . . ?
C04H C04J C03M 122.3(14) . . ?
C04H C04J H04J 118.9 . . ?
C01O C04K C059 109.2(12) . . ?
C04P C04K C01O 111.5(12) . . ?
C04P C04K C059 105.7(11) . . ?
C04Y C04K C01O 111.1(11) . . ?
C04Y C04K C04P 110.9(13) . . ?
C04Y C04K C059 108.3(12) . . ?
C02I C04L H04L 118.5 . . ?
C03G C04L C02I 123.0(14) . . ?
C03G C04L H04L 118.5 . . ?
C02Q C51 C50 102.7(15) . . ?
C02Q C51 C53 111.6(19) . . ?
C52 C51 C02Q 114.3(17) . . ?
C52 C51 C50 99(2) . . ?
C38 C51 C02Q 115(2) . . ?
C38 C51 C52 117(2) . . ?
C38 C51 C50 106(2) . . ?
C49 C51 C02Q 111(2) . . ?
C49 C51 C53 117(3) . . ?
C49 C51 C54 101(3) . . ?
C54 C51 C02Q 103.7(19) . . ?
C54 C51 C53 111(2) . . ?
C03G C20 C102 107.4(13) . . ?
C03G C20 C24 101.4(15) . . ?
C23 C20 C03G 108.2(13) . . ?
C23 C20 C102 103.6(15) . . ?
C22 C20 C03G 114.0(14) . . ?
C22 C20 C23 113.4(18) . . ?
C22 C20 C102 109.5(17) . . ?
C26 C20 C03G 111.2(18) . . ?
C26 C20 C24 106(2) . . ?
C19 C20 C03G 117.6(19) . . ?
C19 C20 C26 120(3) . . ?
C19 C20 C24 97(2) . . ?
C04K C04P H04A 111.8 . . ?
C04K C04P H04B 108.8 . . ?
C04K C04P H04D 107.8 . . ?
H04A C04P H04B 109.5 . . ?
H04A C04P H04D 109.5 . . ?
H04B C04P H04D 109.4 . . ?
C04W C89 C04T 118.9(13) . . ?
C04W C89 C107 119.7(14) . . ?
C107 C89 C04T 121.4(14) . . ?
C03H C71 H71A 106.7 . . ?
C03H C71 H71B 110.4 . . ?
C03H C71 H71C 111.2 . . ?
H71A C71 H71B 109.4 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C04D C04S H04S 119.1 . . ?
C04D C04S C033 121.8(14) . . ?
C033 C04S H04S 119.1 . . ?
C05G C04T C89 108.4(13) . . ?
C18 C04T C89 97.6(16) . . ?
C18 C04T C05G 111.7(16) . . ?
C05Q C04T C89 113.8(15) . . ?
C05Q C04T C05G 108.5(17) . . ?
C05Q C04T C18 116.4(19) . . ?
C4 C72 C6 104.2(15) . . ?
C4 C72 C2 110.5(16) . . ?
C4 C72 C106 109.8(13) . . ?
C6 C72 C2 113.1(15) . . ?
C6 C72 C106 112.5(12) . . ?
C2 C72 C106 106.8(14) . . ?
C106 C72 C111 102(3) . . ?
C5 C72 C106 96(2) . . ?
C5 C72 C111 144(4) . . ?
C3 C72 C106 111(3) . . ?
C3 C72 C5 103(4) . . ?
C3 C72 C111 99(4) . . ?
C03U C1 H1BC 109.2 . . ?
C03U C1 H1BD 109.2 . . ?
C03U C1 H1AA 108.3 . . ?
C03U C1 H1AB 108.3 . . ?
C03U C1 Cl3 111.9(11) . . ?
C03U C1 Cl2 115.7(12) . . ?
H1BC C1 H1BD 107.9 . . ?
H1AA C1 H1AB 107.4 . . ?
Cl3 C1 H1BC 109.2 . . ?
Cl3 C1 H1BD 109.2 . . ?
Cl2 C1 H1AA 108.3 . . ?
Cl2 C1 H1AB 108.3 . . ?
C02D C04W C89 120.7(14) . . ?
C02D C04W H04W 119.6 . . ?
C89 C04W H04W 119.6 . . ?
C02Y C107 C89 117.7(14) . . ?
C02Y C107 H107 121.2 . . ?
C89 C107 H107 121.2 . . ?
C04K C04Y H04E 108.6 . . ?
C04K C04Y H04F 110.1 . . ?
C04K C04Y H04H 109.7 . . ?
H04E C04Y H04F 109.5 . . ?
H04E C04Y H04H 109.5 . . ?
H04F C04Y H04H 109.4 . . ?
C75 C04Z C76 114.8(16) . . ?
C75 C04Z C69 110.7(16) . . ?
C75 C04Z C033 108.8(18) . . ?
C69 C04Z C76 103.7(18) . . ?
C69 C04Z C033 113.4(14) . . ?
C033 C04Z C76 105.5(14) . . ?
C033 C04Z C70 95(3) . . ?
C033 C04Z C74 108(3) . . ?
C41 C04Z C033 115(3) . . ?
C41 C04Z C70 101(4) . . ?
C41 C04Z C74 98.0(17) . . ?
C74 C04Z C70 140(4) . . ?
C45 C46 H46 117.5 . . ?
C47 C46 C45 125.0(12) . . ?
C47 C46 H46 117.5 . . ?
H13A C13 H13B 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.4 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 107.8 . . ?
C14 C13 H13C 110.8 . . ?
C04G C92 C15 123.1(15) . . ?
C04G C92 C051 116.4(12) . . ?
C051 C92 C15 120.4(14) . . ?
H17A C17 H17B 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.4 . . ?
C15 C17 H17A 111.4 . . ?
C15 C17 H17B 108.0 . . ?
C15 C17 H17C 109.0 . . ?
C92 C15 C17 106.8(16) . . ?
C92 C15 C16 110.6(17) . . ?
C17 C15 C16 106.7(18) . . ?
C83 C15 C92 111.4(17) . . ?
C83 C15 C17 106.8(18) . . ?
C83 C15 C16 114.0(19) . . ?
C03H C109 H10A 108.9 . . ?
C03H C109 H10B 110.8 . . ?
C03H C109 H10C 108.8 . . ?
H10A C109 H10B 109.4 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
H05A C05F H05B 109.4 . . ?
H05A C05F H05C 109.5 . . ?
H05B C05F H05C 109.5 . . ?
C055 C05F H05A 110.4 . . ?
C055 C05F H05B 106.8 . . ?
C055 C05F H05C 111.2 . . ?
C04T C05G H05D 110.0 . . ?
C04T C05G H05E 109.4 . . ?
C04T C05G H05F 108.9 . . ?
H05D C05G H05E 109.4 . . ?
H05D C05G H05F 109.5 . . ?
H05E C05G H05F 109.5 . . ?
C72 C4 H4A 109.4 . . ?
C72 C4 H4B 109.5 . . ?
C72 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C04Z C75 H75A 109.7 . . ?
C04Z C75 H75B 109.1 . . ?
C04Z C75 H75C 112.0 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 107.4 . . ?
H75B C75 H75C 109.1 . . ?
C04T C18 H18A 110.3 . . ?
C04T C18 H18B 111.4 . . ?
C04T C18 H18C 106.7 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.4 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C048 C98 H98A 109.4 . . ?
C048 C98 H98B 109.6 . . ?
C048 C98 H98C 109.4 . . ?
C04H C86 C68 110.7(19) . . ?
C04H C86 C87 90.9(19) . . ?
C77 C86 C04H 115(2) . . ?
C77 C86 C68 118(2) . . ?
C77 C86 C73 98(2) . . ?
C73 C86 C04H 108.5(18) . . ?
C73 C86 C68 105(2) . . ?
C88 C86 C04H 127(3) . . ?
C88 C86 C67 121(3) . . ?
C88 C86 C87 103(3) . . ?
C67 C86 C04H 109(3) . . ?
C67 C86 C87 92.8(14) . . ?
C04T C05Q H05G 108.3 . . ?
C04T C05Q H05H 110.1 . . ?
C04T C05Q H05I 110.1 . . ?
H05G C05Q H05H 109.4 . . ?
H05G C05Q H05I 109.5 . . ?
H05H C05Q H05I 109.4 . . ?
C04Z C76 H76A 109.1 . . ?
C04Z C76 H76B 110.8 . . ?
C04Z C76 H76C 108.6 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.6 . . ?
H76B C76 H76C 109.4 . . ?
C15 C83 H83A 108.5 . . ?
C15 C83 H83B 110.9 . . ?
C15 C83 H83C 109.0 . . ?
H83A C83 H83B 109.4 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C72 C6 H6A 109.5 . . ?
C72 C6 H6B 109.3 . . ?
C72 C6 H6C 109.6 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C23 H23A 109.7 . . ?
C20 C23 H23B 108.4 . . ?
C20 C23 H23C 110.3 . . ?
H23A C23 H23B 109.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.4 . . ?
C20 C22 H22A 107.7 . . ?
C20 C22 H22B 111.6 . . ?
C20 C22 H22C 109.1 . . ?
H22A C22 H22B 109.4 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.5 . . ?
C46 C47 C01I 123.5(12) . . ?
C46 C47 C39 112.4(12) . . ?
C39 C47 C01I 123.9(11) . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C048 C100 H10D 109.5 . . ?
C048 C100 H10E 109.4 . . ?
C048 C100 H10F 109.5 . . ?
H06A C06C H06B 109.4 . . ?
H06A C06C H06C 109.5 . . ?
H06B C06C H06C 109.5 . . ?
C055 C06C H06A 112.1 . . ?
C055 C06C H06B 104.7 . . ?
C055 C06C H06C 111.5 . . ?
C72 C2 H2A 108.4 . . ?
C72 C2 H2B 110.1 . . ?
C72 C2 H2C 109.9 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C51 C52 H52A 110.5 . . ?
C51 C52 H52B 108.3 . . ?
C51 C52 H52C 109.6 . . ?
H52A C52 H52B 109.4 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 106.3 . . ?
C15 C16 H16C 111.1 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C51 C50 H50A 112.3 . . ?
C51 C50 H50B 109.2 . . ?
C51 C50 H50C 107.0 . . ?
H50A C50 H50B 109.4 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H10G C104 H10H 109.4 . . ?
H10G C104 H10I 109.4 . . ?
H10H C104 H10I 109.5 . . ?
C14 C104 H10G 111.7 . . ?
C14 C104 H10H 106.0 . . ?
C14 C104 H10I 110.7 . . ?
C04Z C69 H69A 106.9 . . ?
C04Z C69 H69B 108.9 . . ?
C04Z C69 H69C 112.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C11 H11A 108.3 . . ?
C14 C11 H11B 109.7 . . ?
C14 C11 H11C 110.3 . . ?
C03P C48 C59 112.7(19) . . ?
C03P C48 C58 107(2) . . ?
C55 C48 C03P 104.0(18) . . ?
C55 C48 C59 100(2) . . ?
C57 C48 C03P 116.0(19) . . ?
C57 C48 C55 103(2) . . ?
C57 C48 C59 118(2) . . ?
C56 C48 C03P 118(2) . . ?
C56 C48 C58 97(3) . . ?
C56 C48 C60 114(3) . . ?
C60 C48 C03P 115(2) . . ?
C60 C48 C58 103(3) . . ?
C03C C61 H61 119.8 . . ?
C29 C61 C03C 120.5(14) . . ?
C29 C61 H61 119.8 . . ?
O00H C016 O00H 124.5(17) 2_655 . ?
O00H C016 C01U 117.8(8) 2_655 . ?
O00H C016 C01U 117.8(8) . . ?
C01D C017 O00P 119.2(12) . . ?
C01L C017 O00P 120.9(12) . . ?
C01L C017 C01D 119.9(12) . . ?
C01G C020 C01S 124.3(10) . . ?
C01G C020 C01Z 118.6(12) . . ?
C01Z C020 C01S 117.0(11) . . ?
C02B C021 C02K 123.0(11) . . ?
C02B C021 C045 117.7(11) . . ?
C045 C021 C02K 118.8(11) . . ?
C04E C21 C96 106.0(18) . . ?
C04E C21 C93 107(2) . . ?
C04E C21 C91 112.7(18) . . ?
C04E C21 C94 105.9(18) . . ?
C95 C21 C04E 119(2) . . ?
C95 C21 C96 96.7(15) . . ?
C95 C21 C93 122(3) . . ?
C93 C21 C96 104(2) . . ?
C97 C21 C04E 124.0(18) . . ?
C97 C21 C91 100.8(15) . . ?
C97 C21 C94 101(2) . . ?
C94 C21 C91 111(2) . . ?
C01G C022 C02C 119.1(11) . . ?
C01G C022 C047 125.6(10) . . ?
C02C C022 C047 115.1(12) . . ?
C01M C023 O011 118.4(12) . . ?
C03F C023 O011 117.2(13) . . ?
C03F C023 C01M 124.2(12) . . ?
C03F C024 H024 119.9 . . ?
C03K C024 C03F 120.2(14) . . ?
C03K C024 H024 119.9 . . ?
C01M C025 H025 117.7 . . ?
C03K C025 C01M 124.6(13) . . ?
C03K C025 H025 117.7 . . ?
O00C C026 C01E 116.6(12) . . ?
O00C C026 C03M 123.2(11) . . ?
C01E C026 C03M 120.2(12) . . ?
C9 C10 H10J 108.2 . . ?
C9 C10 H10K 108.2 . . ?
C02P C10 C9 116.3(10) . . ?
C02P C10 H10J 108.2 . . ?
C02P C10 H10K 108.2 . . ?
H10J C10 H10K 107.4 . . ?
C62 C27 C29 107.1(16) . . ?
C62 C27 C63 106.5(19) . . ?
C63 C27 C29 110.9(15) . . ?
C65 C27 C29 109.3(18) . . ?
C65 C27 C62 110.5(19) . . ?
C65 C27 C63 112.4(19) . . ?
C64 C27 C29 107(2) . . ?
C25 C27 C29 120(3) . . ?
C25 C27 C64 99.2(16) . . ?
C25 C27 C28 101.6(18) . . ?
C28 C27 C29 104(3) . . ?
C28 C27 C64 126(3) . . ?
C01L C028 H02F 109.3 . . ?
C01L C028 H02G 109.3 . . ?
C03C C028 C01L 111.5(10) . . ?
C03C C028 H02F 109.3 . . ?
C03C C028 H02G 109.3 . . ?
H02F C028 H02G 108.0 . . ?
O00G C029 C030 116.4(12) . . ?
C04D C029 O00G 118.7(11) . . ?
C04D C029 C030 124.3(12) . . ?
C61 C29 C27 118.4(14) . . ?
C30 C29 C61 118.4(13) . . ?
C30 C29 C27 123.1(15) . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C034 122.1(14) . . ?
C034 C30 H30 118.9 . . ?
C03I C030 C029 115.3(12) . . ?
C03I C030 C047 124.7(13) . . ?
C029 C030 C047 120.0(12) . . ?
C45 C31 C32 111.8(15) . . ?
C45 C31 C34 106.4(17) . . ?
C45 C31 C37 100(2) . . ?
C34 C31 C32 103(2) . . ?
C36 C31 C45 110(2) . . ?
C36 C31 C32 115(2) . . ?
C36 C31 C34 110(2) . . ?
C33 C31 C45 129(2) . . ?
C33 C31 C37 99(4) . . ?
C35 C31 C45 106(3) . . ?
C35 C31 C33 119(4) . . ?
C35 C31 C37 93(4) . . ?
C02A C032 C03E 123.9(11) . . ?
C02A C032 C043 117.6(11) . . ?
C043 C032 C03E 118.4(11) . . ?
C03I C033 C04Z 121.6(14) . . ?
C04S C033 C03I 117.2(13) . . ?
C04S C033 C04Z 121.1(14) . . ?
C02T C034 C30 117.5(13) . . ?
C02T C034 C036 124.4(11) . . ?
C30 C034 C036 117.4(12) . . ?
C01B C035 C03S 125.2(10) . . ?
C01B C035 C04C 115.2(11) . . ?
C04C C035 C03S 119.4(12) . . ?
C01H C036 H03N 107.2 . . ?
C01H C036 H03O 107.2 . . ?
C034 C036 C01H 120.6(11) . . ?
C034 C036 H03N 107.2 . . ?
C034 C036 H03O 107.2 . . ?
H03N C036 H03O 106.8 . . ?
C02A C037 C02N 117.7(11) . . ?
C02A C037 C03J 123.0(11) . . ?
C02N C037 C03J 119.4(10) . . ?
C02N C106 C72 119.0(11) . . ?
C02N C106 C043 117.8(11) . . ?
C043 C106 C72 123.2(11) . . ?
C01Q C039 C02G 121.9(11) . . ?
C01Q C039 H03P 106.9 . . ?
C01Q C039 H03Q 106.9 . . ?
C02G C039 H03P 106.9 . . ?
C02G C039 H03Q 106.9 . . ?
H03P C039 H03Q 106.7 . . ?
O018 C39 C47 113.5(13) . . ?
O018 C39 C40 121.8(12) . . ?
C40 C39 C47 124.6(12) . . ?
C44 C40 C02F 122.7(12) . . ?
C44 C40 C39 117.9(12) . . ?
C39 C40 C02F 119.3(11) . . ?
C02Y C040 H04I 107.3 . . ?
C02Y C040 H04K 107.3 . . ?
C04D C040 C02Y 120.2(12) . . ?
C04D C040 H04I 107.3 . . ?
C04D C040 H04K 107.3 . . ?
H04I C040 H04K 106.9 . . ?
C03B C041 H041 118.6 . . ?
C03Q C041 C03B 122.7(13) . . ?
C03Q C041 H041 118.6 . . ?
C01L C042 H042 119.1 . . ?
C03P C042 C01L 121.8(14) . . ?
C03P C042 H042 119.1 . . ?
C032 C043 H043 119.2 . . ?
C106 C043 C032 121.6(11) . . ?
C106 C043 H043 119.2 . . ?
C03O C044 H04M 108.3 . . ?
C03O C044 H04N 109.7 . . ?
C03O C044 H04O 110.5 . . ?
H04M C044 H04N 109.4 . . ?
H04M C044 H04O 109.4 . . ?
H04N C044 H04O 109.5 . . ?
C04E C045 C021 123.5(12) . . ?
C04E C045 H045 118.3 . . ?
C021 C045 H045 118.3 . . ?
C022 C047 H04P 108.6 . . ?
C022 C047 H04Q 108.6 . . ?
C030 C047 C022 114.6(11) . . ?
C030 C047 H04P 108.6 . . ?
C030 C047 H04Q 108.6 . . ?
H04P C047 H04Q 107.6 . . ?
C03K C048 C99 101(3) . . ?
C98 C048 C03K 111.8(14) . . ?
C100 C048 C03K 109.8(15) . . ?
C100 C048 C98 110.3(16) . . ?
C100 C048 C90 112.3(17) . . ?
C90 C048 C03K 108.0(16) . . ?
C90 C048 C98 104.5(19) . . ?
C101 C048 C03K 95(4) . . ?
C101 C048 C99 140(5) . . ?
C84 C048 C03K 123(3) . . ?
C84 C048 C101 95(4) . . ?
C84 C048 C99 106(4) . . ?
C01D C049 H049 119.6 . . ?
C03P C049 C01D 120.9(13) . . ?
C03P C049 H049 119.6 . . ?
C03O C050 H05J 108.5 . . ?
C03O C050 H05K 110.1 . . ?
C03O C050 H05L 109.7 . . ?
H05J C050 H05K 109.5 . . ?
H05J C050 H05L 109.5 . . ?
H05K C050 H05L 109.5 . . ?
C02G C051 C92 122.6(13) . . ?
C02G C051 H051 118.7 . . ?
C92 C051 H051 118.7 . . ?
C86 C68 H68A 110.7 . . ?
C86 C68 H68B 109.8 . . ?
C86 C68 H68C 108.0 . . ?
H68A C68 H68B 109.4 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O012 C055 C05F 107.2(13) . . ?
O012 C055 C06C 102.6(15) . . ?
O012 C055 H055 106.6 . . ?
C05F C055 H055 106.6 . . ?
C06C C055 C05F 125.8(16) . . ?
C06C C055 H055 106.6 . . ?
C03O C056 H05M 111.0 . . ?
C03O C056 H05N 110.2 . . ?
C03O C056 H05O 107.2 . . ?
H05M C056 H05N 109.5 . . ?
H05M C056 H05O 109.5 . . ?
H05N C056 H05O 109.4 . . ?
C03Q C14 C11 102.9(15) . . ?
C03Q C14 C105 112(2) . . ?
C13 C14 C03Q 108.1(18) . . ?
C13 C14 C104 114(2) . . ?
C13 C14 C11 109(2) . . ?
C104 C14 C03Q 112.1(18) . . ?
C104 C14 C11 110(2) . . ?
C103 C14 C03Q 102(2) . . ?
C103 C14 C105 86(3) . . ?
C12 C14 C03Q 121(2) . . ?
C12 C14 C103 99(3) . . ?
C12 C14 C105 123(3) . . ?
C04K C059 H05P 109.5 . . ?
C04K C059 H05Q 109.8 . . ?
C04K C059 H05R 109.0 . . ?
H05P C059 H05Q 109.5 . . ?
H05P C059 H05R 109.5 . . ?
H05Q C059 H05R 109.5 . . ?
C048 C90 H90A 109.5 . . ?
C048 C90 H90B 109.4 . . ?
C048 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C51 C38 H38A 108.1 . . ?
C51 C38 H38B 106.7 . . ?
C51 C38 H38C 113.6 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.4 . . ?
H38B C38 H38C 109.5 . . ?
C20 C102 H10L 107.4 . . ?
C20 C102 H10M 110.7 . . ?
C20 C102 H10N 110.4 . . ?
H10L C102 H10M 109.4 . . ?
H10L C102 H10N 109.4 . . ?
H10M C102 H10N 109.4 . . ?
C86 C77 H77A 113.4 . . ?
C86 C77 H77B 108.1 . . ?
C86 C77 H77C 106.9 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.4 . . ?
C03H C85 H85A 109.1 . . ?
C03H C85 H85B 109.0 . . ?
C03H C85 H85C 110.3 . . ?
H85A C85 H85B 109.4 . . ?
H85A C85 H85C 109.4 . . ?
H85B C85 H85C 109.5 . . ?
C48 C55 H55A 104.7 . . ?
C48 C55 H55B 116.5 . . ?
C48 C55 H55C 107.0 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.4 . . ?
H55B C55 H55C 109.4 . . ?
C48 C57 H57A 107.5 . . ?
C48 C57 H57B 110.3 . . ?
C48 C57 H57C 110.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C59 H59A 106.4 . . ?
C48 C59 H59B 117.5 . . ?
C48 C59 H59C 104.2 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.4 . . ?
H59B C59 H59C 109.4 . . ?
C27 C62 H62A 103.4 . . ?
C27 C62 H62B 115.8 . . ?
C27 C62 H62C 109.0 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C27 C63 H63A 111.6 . . ?
C27 C63 H63B 108.1 . . ?
C27 C63 H63C 108.6 . . ?
H63A C63 H63B 109.4 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C27 C65 H65A 107.2 . . ?
C27 C65 H65B 111.7 . . ?
C27 C65 H65C 109.6 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.4 . . ?
H65B C65 H65C 109.5 . . ?
C31 C32 H32A 95.7 . . ?
C31 C32 H32B 122.8 . . ?
C31 C32 H32C 108.8 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.4 . . ?
C31 C34 H34A 109.6 . . ?
C31 C34 H34B 109.4 . . ?
C31 C34 H34C 109.4 . . ?
H34A C34 H34B 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C36 H36A 112.9 . . ?
C31 C36 H36B 106.2 . . ?
C31 C36 H36C 109.1 . . ?
H36A C36 H36B 109.6 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C48 C56 H56A 104.0 . . ?
C48 C56 H56B 116.6 . . ?
C48 C56 H56C 107.6 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C48 C58 H58A 114.7 . . ?
C48 C58 H58B 107.3 . . ?
C48 C58 H58C 106.3 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C60 H60A 106.0 . . ?
C48 C60 H60B 105.0 . . ?
C48 C60 H60C 117.1 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.4 . . ?
H60B C60 H60C 109.4 . . ?
C27 C64 H64A 106.3 . . ?
C27 C64 H64B 109.9 . . ?
C27 C64 H64C 112.2 . . ?
H64A C64 H64B 109.4 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.4 . . ?
C21 C95 H95A 112.1 . . ?
C21 C95 H95B 109.1 . . ?
C21 C95 H95C 107.2 . . ?
H95A C95 H95B 109.4 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C21 C96 H96A 111.1 . . ?
C21 C96 H96B 106.4 . . ?
C21 C96 H96C 110.9 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.4 . . ?
C21 C93 H93A 111.9 . . ?
C21 C93 H93B 111.0 . . ?
C21 C93 H93C 105.3 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C27 C25 H25A 100.3 . . ?
C27 C25 H25B 116.9 . . ?
C27 C25 H25C 107.6 . . ?
H25A C25 H25B 109.4 . . ?
H25A C25 H25C 112.2 . . ?
H25B C25 H25C 110.1 . . ?
C27 C28 H28A 80.1 . . ?
C27 C28 H28B 123.7 . . ?
C27 C28 H28C 119.1 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C33 H33A 108.2 . . ?
C31 C33 H33B 111.9 . . ?
C31 C33 H33C 108.2 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.4 . . ?
C31 C35 H35A 106.3 . . ?
C31 C35 H35B 106.2 . . ?
C31 C35 H35C 115.7 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C37 H37A 98.4 . . ?
C31 C37 H37B 123.9 . . ?
C31 C37 H37C 105.2 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C86 C73 H73A 105.4 . . ?
C86 C73 H73B 112.3 . . ?
C86 C73 H73C 110.7 . . ?
H73A C73 H73B 109.4 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C51 C49 H49A 114.0 . . ?
C51 C49 H49B 109.5 . . ?
C51 C49 H49C 104.9 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C53 H53A 124.4 . . ?
C51 C53 H53B 90.9 . . ?
C51 C53 H53C 111.1 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.4 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 107.1 . . ?
C51 C54 H54B 110.2 . . ?
C51 C54 H54C 111.0 . . ?
H54A C54 H54B 109.4 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C66 O2 Ti07 175.3(18) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.4 . . ?
C79 C80 H80A 101.1 . . ?
C79 C80 H80B 113.2 . . ?
C79 C80 H80C 113.8 . . ?
C80 C79 H79 105.3 . . ?
C80 C79 C78 132(3) . . ?
C78 C79 H79 105.3 . . ?
O1 C79 C80 106(2) . . ?
O1 C79 H79 105.3 . . ?
O1 C79 C78 101(2) . . ?
C79 C78 H78A 108.8 . . ?
C79 C78 H78B 107.7 . . ?
C79 C78 H78C 111.8 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 O1 Ti08 156.8(17) . . ?
C04Z C41 H41A 108.1 . . ?
C04Z C41 H41B 103.4 . . ?
C04Z C41 H41C 116.7 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.4 . . ?
C04Z C70 H70A 105.3 . . ?
C04Z C70 H70B 110.2 . . ?
C04Z C70 H70C 112.8 . . ?
H70A C70 H70B 109.4 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C04Z C74 H74A 110.3 . . ?
C04Z C74 H74B 113.0 . . ?
C04Z C74 H74C 104.9 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C86 C88 H88A 108.2 . . ?
C86 C88 H88B 111.0 . . ?
C86 C88 H88C 109.2 . . ?
H88A C88 H88B 109.4 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.4 . . ?
C86 C67 H67A 106.8 . . ?
C86 C67 H67B 115.2 . . ?
C86 C67 H67C 106.3 . . ?
H67A C67 H67B 109.4 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C86 C87 H87A 106.3 . . ?
C86 C87 H87B 106.2 . . ?
C86 C87 H87C 115.7 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C66 C81 H81A 107.9 . . ?
C66 C81 H81B 103.3 . . ?
C66 C81 H81C 116.8 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.4 . . ?
H82B C82 H82C 109.5 . . ?
C66 C82 H82A 108.6 . . ?
C66 C82 H82B 110.2 . . ?
C66 C82 H82C 109.6 . . ?
O2 C66 H66 90.1 . . ?
C81 C66 O2 108(2) . . ?
C81 C66 H66 90.1 . . ?
C82 C66 O2 117(2) . . ?
C82 C66 C81 135(2) . . ?
C82 C66 H66 90.1 . . ?
C20 C26 H26A 112.0 . . ?
C20 C26 H26B 108.7 . . ?
C20 C26 H26C 107.7 . . ?
H26A C26 H26B 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C24 H24A 111.0 . . ?
C20 C24 H24B 108.4 . . ?
C20 C24 H24C 109.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.4 . . ?
C20 C19 H19A 107.7 . . ?
C20 C19 H19B 108.3 . . ?
C20 C19 H19C 112.4 . . ?
H19A C19 H19B 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C103 H10O 111.1 . . ?
C14 C103 H10P 109.6 . . ?
C14 C103 H10Q 107.7 . . ?
H10O C103 H10P 109.5 . . ?
H10O C103 H10Q 109.5 . . ?
H10P C103 H10Q 109.5 . . ?
C14 C12 H12A 112.5 . . ?
C14 C12 H12B 112.5 . . ?
C14 C12 H12C 103.3 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C105 H10R 113.5 . . ?
C14 C105 H10S 102.7 . . ?
C14 C105 H10T 111.9 . . ?
H10R C105 H10S 109.5 . . ?
H10R C105 H10T 109.5 . . ?
H10S C105 H10T 109.5 . . ?
C21 C97 H97A 84.5 . . ?
C21 C97 H97B 128.8 . . ?
C21 C97 H97C 111.4 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.4 . . ?
H97B C97 H97C 109.4 . . ?
C21 C91 H91A 132.6 . . ?
C21 C91 H91B 91.7 . . ?
C21 C91 H91C 101.8 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C21 C94 H94A 109.4 . . ?
C21 C94 H94B 109.4 . . ?
C21 C94 H94C 109.6 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C048 C101 H10U 109.6 . . ?
C048 C101 H10V 108.8 . . ?
C048 C101 H10W 110.0 . . ?
H10U C101 H10V 109.5 . . ?
H10U C101 H10W 109.4 . . ?
H10V C101 H10W 109.5 . . ?
C048 C99 H99A 109.1 . . ?
C048 C99 H99B 110.9 . . ?
C048 C99 H99C 108.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C048 C84 H84A 108.4 . . ?
C048 C84 H84B 110.6 . . ?
C048 C84 H84C 109.3 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.4 . . ?
H84B C84 H84C 109.5 . . ?
C72 C5 H5A 109.4 . . ?
C72 C5 H5B 109.7 . . ?
C72 C5 H5C 109.4 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C72 C111 H11D 107.6 . . ?
C72 C111 H11E 111.1 . . ?
C72 C111 H11F 109.8 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C72 C3 H3A 109.6 . . ?
C72 C3 H3B 109.3 . . ?
C72 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti01 Ti07 O018 C39 -7(4) . . . . ?
Ti01 Ti07 O031 C42 57.2(11) . . . . ?
Ti01 O00C C026 C01E -113.7(10) . . . . ?
Ti01 O00C C026 C03M 67.5(14) . . . . ?
Ti01 O00F C02L O00S 175.7(7) . . . . ?
Ti01 O00F C02L C02V -3.4(11) . . . . ?
Ti01 O00M C02V O00E -177.8(8) . . . . ?
Ti01 O00M C02V C02L 1.1(11) . . . . ?
Ti01 O00R C02B C01J -116.6(11) . . . . ?
Ti01 O00R C02B C021 68.3(15) . . . . ?
Ti01 O011 C023 C01M 75.1(14) . . . . ?
Ti01 O011 C023 C03F -99.3(14) . . . . ?
Ti02 Ti08 O015 C02A 109.0(14) . . . . ?
Ti02 O00H C016 O00H 177.1(5) . . . 2_655 ?
Ti02 O00H C016 C01U -3.0(5) . . . . ?
Ti02 O00P C017 C01D -104.3(11) . . . . ?
Ti02 O00P C017 C01L 75.0(13) . . . . ?
Ti02 O00Q C02T C03C -102.4(14) . . . . ?
Ti02 O00Q C02T C034 75.6(15) . . . . ?
Ti02 O00W C01U O00W -177.2(5) . . . 2_655 ?
Ti02 O00W C01U C016 2.8(5) . . . . ?
Ti02 O00X C02E C01H 60.1(17) . . . . ?
Ti02 O00X C02E C01K -122.8(11) . . . . ?
Ti03 Ti06 O00Z C02R 119.1(11) . . . . ?
Ti03 Ti06 O012 C055 34(2) . . . . ?
Ti03 O00I C01F O00I -179.1(5) 2_655 . . 2_655 ?
Ti03 O00I C01F C02S 0.9(5) 2_655 . . . ?
Ti03 O00J C01B C03B -100.1(12) . . . . ?
Ti03 O00J C01B C035 77.6(12) . . . . ?
Ti03 O00K C02S O00K -179.6(5) . . . 2_655 ?
Ti03 O00K C02S C01F 0.4(5) . . . . ?
Ti03 O00U C01W C02G 63.7(16) . . . . ?
Ti03 O00U C01W C02P -123.3(11) . . . . ?
Ti03 O00V C01P C01Q 76.8(14) . . . . ?
Ti03 O00V C01P C01R -103.2(13) . . . . ?
Ti04 Ti05 O00A Ti03 -166.6(7) . . . . ?
Ti04 Ti05 O00A Ti06 -11.2(3) . . . . ?
Ti04 Ti05 O00T C01V -36(3) . . . . ?
Ti04 O00B C01G C020 -113.3(10) . . . . ?
Ti04 O00B C01G C022 66.5(14) . . . . ?
Ti04 O00E C02V O00M -179.3(8) . . . . ?
Ti04 O00E C02V C02L 1.8(11) . . . . ?
Ti04 O00G C029 C04D 75.8(15) . . . . ?
Ti04 O00G C029 C030 -96.3(14) . . . . ?
Ti04 O00O C01Y C02D -113.6(11) . . . . ?
Ti04 O00O C01Y C02Y 72.7(15) . . . . ?
Ti04 O00S C02L O00F 176.9(8) . . . . ?
Ti04 O00S C02L C02V -4.0(10) . . . . ?
Ti05 Ti04 O00G C029 123.3(11) . . . . ?
Ti05 Ti04 O00L Ti06 148.4(9) . . . . ?
Ti05 Ti04 O00O C01Y 92.7(10) . . . . ?
Ti05 Ti06 O00Z C02R -165.3(11) . . . . ?
Ti05 Ti06 O012 C055 -80(2) . . . . ?
Ti05 O00B C01G C020 73.7(12) . . . . ?
Ti05 O00B C01G C022 -106.4(11) . . . . ?
Ti05 O00T C01V C8 47(3) . . . . ?
Ti05 O00T C01V C9 -132(2) . . . . ?
Ti05 O010 C03U O00Y -6(2) . . . . ?
Ti05 O010 C03U C1 177.1(9) . . . . ?
Ti06 Ti03 O00A Ti05 154.5(10) . . . . ?
Ti06 Ti03 O00U C01W 88.1(11) . . . . ?
Ti06 Ti03 O00V C01P 125.4(12) . . . . ?
Ti06 Ti05 O00A Ti03 -155.4(10) . . . . ?
Ti06 Ti05 O00T C01V 120(2) . . . . ?
Ti06 O00J C01B C03B 80.6(12) . . . . ?
Ti06 O00J C01B C035 -101.7(11) . . . . ?
Ti06 O00Y C03U O010 22(2) . . . . ?
Ti06 O00Y C03U C1 -161.8(9) . . . . ?
Ti06 O00Z C02R C02I 99.2(14) . . . . ?
Ti06 O00Z C02R C03N -86.3(15) . . . . ?
Ti06 O012 C055 C05F -125.3(19) . . . . ?
Ti06 O012 C055 C06C 101(2) . . . . ?
Ti07 Ti01 O00D Ti08 150.6(10) . . . . ?
Ti07 Ti01 O00R C02B 96.8(10) . . . . ?
Ti07 Ti01 O011 C023 121.6(11) . . . . ?
Ti07 Ti08 O015 C02A -169.1(12) . . . . ?
Ti07 O00C C026 C01E 74.6(12) . . . . ?
Ti07 O00C C026 C03M -104.3(11) . . . . ?
Ti07 O018 C39 C47 -156(3) . . . . ?
Ti07 O018 C39 C40 27(4) . . . . ?
Ti07 O031 C42 O3 11(2) . . . . ?
Ti07 O031 C42 C43 168.8(10) . . . . ?
Ti07 C42 C43 Cl1 164.5(13) . . . . ?
Ti08 Ti02 O00N Ti07 151.6(10) . . . . ?
Ti08 Ti02 O00Q C02T 122.7(11) . . . . ?
Ti08 Ti02 O00X C02E 95.6(11) . . . . ?
Ti08 Ti07 O018 C39 122(3) . . . . ?
Ti08 Ti07 O031 C42 -14.3(11) . . . . ?
Ti08 O00P C017 C01D 81.3(12) . . . . ?
Ti08 O00P C017 C01L -99.4(11) . . . . ?
Ti08 O3 C42 Ti07 11.8(11) . . . . ?
Ti08 O3 C42 O031 5(2) . . . . ?
Ti08 O3 C42 C43 -152.4(11) . . . . ?
Ti08 O015 C02A C032 109.0(14) . . . . ?
Ti08 O015 C02A C037 -83.9(17) . . . . ?
O00A Ti03 O00U C01W 86.4(11) . . . . ?
O00A Ti03 O00V C01P 163.9(12) . . . . ?
O00A Ti05 O00T C01V 126(2) . . . . ?
O00A Ti06 O00Z C02R 154.3(11) . . . . ?
O00A Ti06 O012 C055 -15(3) . . . . ?
O00B Ti04 O00G C029 86.4(12) . . . . ?
O00B Ti04 O00L Ti05 -11.8(3) . . . . ?
O00B Ti04 O00L Ti06 136.6(8) . . . . ?
O00B Ti05 O00A Ti03 -137.1(7) . . . . ?
O00B Ti05 O00A Ti06 18.3(7) . . . . ?
O00B Ti05 O00T C01V -61(2) . . . . ?
O00B C01G C020 C01S -0.7(16) . . . . ?
O00B C01G C020 C01Z 176.8(10) . . . . ?
O00B C01G C022 C02C -174.7(10) . . . . ?
O00B C01G C022 C047 2.0(18) . . . . ?
O00C Ti01 O00D Ti07 -9.6(3) . . . . ?
O00C Ti01 O00D Ti08 141.0(8) . . . . ?
O00C Ti01 O011 C023 85.6(11) . . . . ?
O00C Ti07 O018 C39 -37(4) . . . . ?
O00C Ti07 O031 C42 95.9(11) . . . . ?
O00D Ti01 O00R C02B 82.5(10) . . . . ?
O00D Ti01 O011 C023 161.1(11) . . . . ?
O00D Ti07 O018 C39 37(4) . . . . ?
O00D Ti07 O031 C42 21.5(12) . . . . ?
O00D Ti08 O015 C02A -132.9(14) . . . . ?
O00E Ti04 O00G C029 4.1(12) . . . . ?
O00E Ti04 O00L Ti05 16.7(9) . . . . ?
O00E Ti04 O00L Ti06 165.2(6) . . . . ?
O00E Ti04 O00O C01Y -118.4(10) . . . . ?
O00F Ti01 O00D Ti07 78.6(4) . . . . ?
O00F Ti01 O00D Ti08 -130.8(8) . . . . ?
O00F Ti01 O00R C02B 171.9(10) . . . . ?
O00F Ti01 O011 C023 -4.5(19) . . . . ?
O00F C02L C02V O00E -179.4(9) . . . . ?
O00F C02L C02V O00M 1.6(13) . . . . ?
O00G Ti04 O00L Ti05 -101.2(4) . . . . ?
O00G Ti04 O00L Ti06 47.2(8) . . . . ?
O00G Ti04 O00O C01Y -29.0(10) . . . . ?
O00G C029 C030 C03I -179.8(11) . . . . ?
O00G C029 C030 C047 -1.3(17) . . . . ?
O00H Ti02 O00N Ti07 -173.9(6) . . . . ?
O00H Ti02 O00N Ti08 34.6(9) . . . . ?
O00H Ti02 O00Q C02T 2.6(11) . . . . ?
O00H Ti02 O00X C02E -106.6(11) . . . . ?
O00I Ti03 O00A Ti05 -166.8(6) 2_655 . . . ?
O00I Ti03 O00A Ti06 38.7(9) 2_655 . . . ?
O00I Ti03 O00U C01W -109.6(11) 2_655 . . . ?
O00I Ti03 O00V C01P 4.8(12) 2_655 . . . ?
O00I C01F C02S O00K 179.1(5) 2_655 . . 2_655 ?
O00I C01F C02S O00K 179.1(5) . . . . ?
O00I C01F C02S O00K -0.9(5) . . . 2_655 ?
O00I C01F C02S O00K -0.9(5) 2_655 . . . ?
O00J Ti03 O00A Ti05 153.3(9) . . . . ?
O00J Ti03 O00A Ti06 -1.2(3) . . . . ?
O00J Ti03 O00V C01P 90.5(12) . . . . ?
O00J Ti06 O00Z C02R 79.4(12) . . . . ?
O00J Ti06 O012 C055 53(2) . . . . ?
O00J C01B C03B C03Y -1.3(18) . . . . ?
O00J C01B C03B C041 -178.4(11) . . . . ?
O00J C01B C035 C03S 5.0(18) . . . . ?
O00J C01B C035 C04C -179.8(10) . . . . ?
O00K Ti03 O00A Ti05 -115.4(8) . . . . ?
O00K Ti03 O00A Ti06 90.1(3) . . . . ?
O00K Ti03 O00U C01W 172.8(11) . . . . ?
O00K Ti03 O00V C01P 10(2) . . . . ?
O00L Ti04 O00G C029 162.4(11) . . . . ?
O00L Ti04 O00O C01Y 75.6(10) . . . . ?
O00L Ti05 O00A Ti03 -168.3(8) . . . . ?
O00L Ti05 O00A Ti06 -12.9(3) . . . . ?
O00L Ti05 O00T C01V 4(3) . . . . ?
O00L Ti06 O00Z C02R -128.0(12) . . . . ?
O00L Ti06 O012 C055 -115(2) . . . . ?
O00M Ti01 O00D Ti07 20.5(9) . . . . ?
O00M Ti01 O00D Ti08 171.1(6) . . . . ?
O00M Ti01 O00R C02B -111.8(10) . . . . ?
O00M Ti01 O011 C023 2.9(11) . . . . ?
O00N Ti02 O00Q C02T 160.7(11) . . . . ?
O00N Ti02 O00X C02E 90.0(11) . . . . ?
O00N Ti07 O018 C39 140(3) . . . . ?
O00N Ti07 O031 C42 -56.0(11) . . . . ?
O00N Ti08 O015 C02A 145.0(14) . . . . ?
O00O Ti04 O00G C029 -92.1(12) . . . . ?
O00O Ti04 O00L Ti05 161.9(3) . . . . ?
O00O Ti04 O00L Ti06 -49.7(8) . . . . ?
O00O C01Y C02D C03R -2.5(17) . . . . ?
O00O C01Y C02D C04W 177.1(12) . . . . ?
O00O C01Y C02Y C107 -179.6(12) . . . . ?
O00O C01Y C02Y C040 7(2) . . . . ?
O00P Ti02 O00N Ti07 149.0(8) . . . . ?
O00P Ti02 O00N Ti08 -2.6(3) . . . . ?
O00P Ti02 O00Q C02T 87.1(11) . . . . ?
O00P Ti08 O015 C02A 71.4(14) . . . . ?
O00Q Ti02 O00N Ti07 64.3(8) . . . . ?
O00Q Ti02 O00N Ti08 -87.3(4) . . . . ?
O00Q Ti02 O00X C02E -17.4(11) . . . . ?
O00Q C02T C03C C61 -177.5(11) . . . . ?
O00Q C02T C03C C028 6.5(19) . . . . ?
O00Q C02T C034 C30 177.5(12) . . . . ?
O00Q C02T C034 C036 -12(2) . . . . ?
O00R Ti01 O00D Ti07 165.0(3) . . . . ?
O00R Ti01 O00D Ti08 -44.4(9) . . . . ?
O00R Ti01 O011 C023 -93.5(12) . . . . ?
O00R C02B C021 C02K 9.1(18) . . . . ?
O00R C02B C021 C045 -179.1(11) . . . . ?
O00S Ti04 O00G C029 -4(2) . . . . ?
O00S Ti04 O00L Ti05 75.6(3) . . . . ?
O00S Ti04 O00L Ti06 -136.0(7) . . . . ?
O00S Ti04 O00O C01Y 165.0(10) . . . . ?
O00S C02L C02V O00E 1.4(13) . . . . ?
O00S C02L C02V O00M -177.6(8) . . . . ?
O00T Ti05 O00A Ti03 28.2(9) . . . . ?
O00T Ti05 O00A Ti06 -176.4(4) . . . . ?
O00T C01V C9 C108 -175.0(10) . . . . ?
O00T C01V C9 C10 9.3(16) . . . . ?
O00U Ti03 O00A Ti05 -27.3(9) . . . . ?
O00U Ti03 O00A Ti06 178.2(3) . . . . ?
O00U Ti03 O00V C01P -91.4(12) . . . . ?
O00U C01W C02G C039 6.5(19) . . . . ?
O00U C01W C02G C051 -178.6(13) . . . . ?
O00U C01W C02P C04G -179.9(11) . . . . ?
O00U C01W C02P C10 -6.9(17) . . . . ?
O00V Ti03 O00A Ti05 70.9(9) . . . . ?
O00V Ti03 O00A Ti06 -83.6(4) . . . . ?
O00V Ti03 O00U C01W -21.6(11) . . . . ?
O00V C01P C01Q C02O 176.7(10) . . . . ?
O00V C01P C01Q C039 -14.6(16) . . . . ?
O00V C01P C01R C02U -177.2(10) . . . . ?
O00V C01P C01R C03S 5.7(16) . . . . ?
O00W Ti02 O00N Ti07 -120.7(8) . . . . ?
O00W Ti02 O00N Ti08 87.7(4) . . . . ?
O00W Ti02 O00Q C02T 1.4(19) . . . . ?
O00W Ti02 O00X C02E 176.8(11) . . . . ?
O00W C01U C016 O00H 0.1(5) 2_655 . . 2_655 ?
O00W C01U C016 O00H -179.9(5) 2_655 . . . ?
O00W C01U C016 O00H -179.9(5) . . . 2_655 ?
O00W C01U C016 O00H 0.1(5) . . . . ?
O00X Ti02 O00N Ti07 -34.2(9) . . . . ?
O00X Ti02 O00N Ti08 174.2(4) . . . . ?
O00X Ti02 O00Q C02T -93.1(11) . . . . ?
O00Y Ti06 O012 C055 -33(2) . . . . ?
O00Y C03U C1 Cl3 -30.0(17) . . . . ?
O00Y C03U C1 Cl2 166.4(16) . . . . ?
O00Z Ti06 O012 C055 148(2) . . . . ?
O00Z C02R C03N C03X -176.2(12) . . . . ?
O00Z C02R C03N C03Y 3.5(18) . . . . ?
O3 Ti08 O015 C02A -32(2) . . . . ?
O3 C42 C43 Cl1 -46.0(19) . . . . ?
O03W Ti07 O018 C39 60(4) . . . . ?
O010 Ti05 O00A Ti03 -65.5(8) . . . . ?
O010 Ti05 O00A Ti06 89.9(4) . . . . ?
O010 Ti05 O00T C01V -148(2) . . . . ?
O010 C03U C1 Cl3 146.9(11) . . . . ?
O010 C03U C1 Cl2 -17(2) . . . . ?
O011 Ti01 O00D Ti07 -97.6(4) . . . . ?
O011 Ti01 O00D Ti08 53.1(8) . . . . ?
O011 Ti01 O00R C02B -23.8(10) . . . . ?
O012 Ti06 O00Z C02R -18.5(12) . . . . ?
O014 Ti05 O00A Ti03 108.0(8) . . . . ?
O014 Ti05 O00A Ti06 -96.6(3) . . . . ?
O014 Ti05 O00T C01V 39(2) . . . . ?
O015 C02A C032 C03E -3.6(18) . . . . ?
O015 C02A C032 C043 174.0(11) . . . . ?
O015 C02A C037 C02N -172.7(11) . . . . ?
O015 C02A C037 C03J 7.4(18) . . . . ?
O018 Ti07 O031 C42 -166.3(11) . . . . ?
O018 C39 C40 C02F -12(2) . . . . ?
O018 C39 C40 C44 170.9(13) . . . . ?
O031 Ti07 O018 C39 -126(4) . . . . ?
O031 C42 C43 Cl1 151.8(13) . . . . ?
C42 Ti07 O018 C39 -133(4) . . . . ?
C8 C01S C020 C01G -102.9(12) . . . . ?
C8 C01S C020 C01Z 79.5(12) . . . . ?
C8 C01V C9 C108 6.3(17) . . . . ?
C8 C01V C9 C10 -169.3(10) . . . . ?
C01B C03B C03Y C03N -96.3(14) . . . . ?
C01B C03B C041 C03Q -5(2) . . . . ?
C110 C108 C9 C01V -1.9(18) . . . . ?
C110 C108 C9 C10 173.5(11) . . . . ?
C01D C03J C037 C02A 84.4(14) . . . . ?
C01D C03J C037 C02N -95.5(13) . . . . ?
C01E C02F C40 C44 -100.9(14) . . . . ?
C01E C02F C40 C39 82.3(15) . . . . ?
C01E C02M C04H C04J 4(2) . . . . ?
C01E C02M C04H C86 169.1(13) . . . . ?
C01G C022 C047 C030 -95.5(14) . . . . ?
C01I C01K C02E O00X -5.2(16) . . . . ?
C01I C01K C02E C01H 172.1(11) . . . . ?
C01I C01K C02W C01O -172.1(11) . . . . ?
C01I C47 C39 O018 14(2) . . . . ?
C01I C47 C39 C40 -169.1(13) . . . . ?
C01J C02B C021 C02K -165.6(12) . . . . ?
C01J C02B C021 C045 6(2) . . . . ?
C01J C02X C04E C21 173.4(15) . . . . ?
C01J C02X C04E C045 -1(2) . . . . ?
C01J C03E C032 C02A -95.0(14) . . . . ?
C01J C03E C032 C043 87.3(13) . . . . ?
C01K C01I C47 C46 87.4(16) . . . . ?
C01K C01I C47 C39 -96.3(15) . . . . ?
C01M C02K C021 C02B -98.7(15) . . . . ?
C01M C02K C021 C045 89.6(14) . . . . ?
C7 C8 C01S C020 -108.2(11) . . . . ?
C7 C8 C01V O00T 175.0(10) . . . . ?
C7 C8 C01V C9 -6.3(16) . . . . ?
C7 C110 C108 C9 -2.4(18) . . . . ?
C7 C110 C03H C71 129.6(14) . . . . ?
C7 C110 C03H C109 7.2(18) . . . . ?
C7 C110 C03H C85 -112.5(14) . . . . ?
C01P C01Q C02O C02Q 1.7(18) . . . . ?
C01P C01Q C039 C02G 64.8(16) . . . . ?
C01P C01R C02U C02Q -0.6(19) . . . . ?
C01P C01R C03S C035 82.7(14) . . . . ?
C01Q C01P C01R C02U 2.8(18) . . . . ?
C01Q C01P C01R C03S -174.4(11) . . . . ?
C01Q C02O C02Q C02U 0.1(19) . . . . ?
C01Q C02O C02Q C51 -179.8(13) . . . . ?
C01R C01P C01Q C02O -3.2(18) . . . . ?
C01R C01P C01Q C039 165.5(11) . . . . ?
C01R C03S C035 C01B -99.1(14) . . . . ?
C01R C03S C035 C04C 85.9(14) . . . . ?
C01S C8 C7 C110 -171.9(10) . . . . ?
C01S C8 C01V O00T -11.5(16) . . . . ?
C01S C8 C01V C9 167.1(10) . . . . ?
C01T C01H C02E O00X 179.0(11) . . . . ?
C01T C01H C02E C01K 1.9(18) . . . . ?
C01T C01H C036 C034 97.2(14) . . . . ?
C01T C01O C02W C01K -1.6(18) . . . . ?
C01T C01O C04K C04P 179.2(12) . . . . ?
C01T C01O C04K C04Y -56.6(16) . . . . ?
C01T C01O C04K C059 62.8(16) . . . . ?
C01V C8 C7 C110 1.7(16) . . . . ?
C01V C8 C01S C020 78.4(13) . . . . ?
C01V C9 C10 C02P -87.6(13) . . . . ?
C01W C02G C039 C01Q -96.4(15) . . . . ?
C01W C02G C051 C92 -7(2) . . . . ?
C01W C02P C04G C92 3(2) . . . . ?
C01W C02P C10 C9 142.9(12) . . . . ?
C108 C110 C7 C8 2.5(16) . . . . ?
C108 C110 C03H C71 -50.9(17) . . . . ?
C108 C110 C03H C109 -173.3(13) . . . . ?
C108 C110 C03H C85 67.0(16) . . . . ?
C108 C9 C10 C02P 97.1(14) . . . . ?
C01Y C02D C03R C02I 143.8(12) . . . . ?
C01Y C02D C04W C89 3(2) . . . . ?
C01Y C02Y C107 C89 2(2) . . . . ?
C01Y C02Y C040 C04D -96.4(17) . . . . ?
C01Z C02Z C03O C044 -125.5(15) . . . . ?
C01Z C02Z C03O C050 -3(2) . . . . ?
C01Z C02Z C03O C056 112.2(15) . . . . ?
C02A C032 C043 C106 -3.7(18) . . . . ?
C02B C01J C02X C04E 4(2) . . . . ?
C02B C01J C03E C032 141.3(12) . . . . ?
C02B C021 C045 C04E -2(2) . . . . ?
C02C C02Z C03O C044 55.8(18) . . . . ?
C02C C02Z C03O C050 178.3(13) . . . . ?
C02C C02Z C03O C056 -66.5(16) . . . . ?
C02C C022 C047 C030 81.3(14) . . . . ?
C02D C01Y C02Y C107 7(2) . . . . ?
C02D C01Y C02Y C040 -166.0(13) . . . . ?
C02E C01H C01T C01O -1.1(19) . . . . ?
C02E C01H C036 C034 -92.8(15) . . . . ?
C02E C01K C02W C01O 2.4(17) . . . . ?
C02F C01E C02M C04H 175.4(12) . . . . ?
C02F C01E C026 O00C 3.9(15) . . . . ?
C02F C01E C026 C03M -177.3(10) . . . . ?
C02G C01W C02P C04G -7(2) . . . . ?
C02G C01W C02P C10 166.2(12) . . . . ?
C02I C02R C03N C03X -1.6(19) . . . . ?
C02I C02R C03N C03Y 178.1(12) . . . . ?
C02K C01M C023 O011 -7.1(17) . . . . ?
C02K C01M C023 C03F 166.8(12) . . . . ?
C02K C01M C025 C03K -169.7(13) . . . . ?
C02K C021 C045 C04E 170.1(14) . . . . ?
C02M C01E C02F C40 77.8(14) . . . . ?
C02M C01E C026 O00C 179.1(10) . . . . ?
C02M C01E C026 C03M -2.1(16) . . . . ?
C02M C04H C04J C03M -5(2) . . . . ?
C02M C04H C86 C68 52(2) . . . . ?
C02M C04H C86 C77 -171(2) . . . . ?
C02M C04H C86 C73 -62(2) . . . . ?
C02M C04H C86 C88 -132(4) . . . . ?
C02M C04H C86 C67 27(2) . . . . ?
C02M C04H C86 C87 120.5(19) . . . . ?
C02N C106 C043 C032 -1.4(18) . . . . ?
C02O C01Q C039 C02G -127.1(12) . . . . ?
C02O C02Q C02U C01R -1(2) . . . . ?
C02O C02Q C51 C52 -179.9(19) . . . . ?
C02O C02Q C51 C50 74(2) . . . . ?
C02O C02Q C51 C38 -41(2) . . . . ?
C02O C02Q C51 C49 -12(3) . . . . ?
C02O C02Q C51 C53 120(2) . . . . ?
C02O C02Q C51 C54 -120(2) . . . . ?
C02P C01W C02G C039 -166.2(12) . . . . ?
C02P C01W C02G C051 9(2) . . . . ?
C02P C04G C92 C15 175.4(17) . . . . ?
C02P C04G C92 C051 -2(2) . . . . ?
C02R C02I C03R C02D -100.5(13) . . . . ?
C02R C02I C04L C03G 0(2) . . . . ?
C02R C03N C03X C03G 0(2) . . . . ?
C02R C03N C03Y C03B 90.3(14) . . . . ?
C02T C03C C61 C29 0(2) . . . . ?
C02T C03C C028 C01L 82.3(16) . . . . ?
C02T C034 C036 C01H 58.3(18) . . . . ?
C02U C01R C03S C035 -94.2(14) . . . . ?
C02U C02Q C51 C52 0(3) . . . . ?
C02U C02Q C51 C50 -106.3(18) . . . . ?
C02U C02Q C51 C38 139(2) . . . . ?
C02U C02Q C51 C49 168(3) . . . . ?
C02U C02Q C51 C53 -60(3) . . . . ?
C02U C02Q C51 C54 60(2) . . . . ?
C02W C01K C02E O00X -179.7(10) . . . . ?
C02W C01K C02E C01H -2.5(17) . . . . ?
C02W C01O C01T C01H 0.9(19) . . . . ?
C02W C01O C04K C04P 1.7(17) . . . . ?
C02W C01O C04K C04Y 125.9(14) . . . . ?
C02W C01O C04K C059 -114.7(14) . . . . ?
C02X C01J C02B O00R 177.9(11) . . . . ?
C02X C01J C02B C021 -7.2(19) . . . . ?
C02X C01J C03E C032 -43.2(17) . . . . ?
C02X C04E C21 C95 -43(3) . . . . ?
C02X C04E C21 C96 64(2) . . . . ?
C02X C04E C21 C93 175(2) . . . . ?
C02X C04E C21 C97 25(3) . . . . ?
C02X C04E C21 C91 147.0(19) . . . . ?
C02X C04E C21 C94 -91(3) . . . . ?
C02X C04E C045 C021 0(2) . . . . ?
C02Y C01Y C02D C03R 171.0(12) . . . . ?
C02Y C01Y C02D C04W -9(2) . . . . ?
C02Z C01Z C020 C01G 0.7(18) . . . . ?
C02Z C01Z C020 C01S 178.4(11) . . . . ?
C02Z C02C C022 C01G -5.0(18) . . . . ?
C02Z C02C C022 C047 178.0(11) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C44 C45 C31 C32 -3(3) . . . . ?
C44 C45 C31 C34 -114.8(18) . . . . ?
C44 C45 C31 C36 126(2) . . . . ?
C44 C45 C31 C33 -55(5) . . . . ?
C44 C45 C31 C35 152(4) . . . . ?
C44 C45 C31 C37 56(3) . . . . ?
C03B C01B C035 C03S -177.4(11) . . . . ?
C03B C01B C035 C04C -2.2(18) . . . . ?
C03C C02T C034 C30 -5(2) . . . . ?
C03C C02T C034 C036 165.8(13) . . . . ?
C03C C61 C29 C27 179.4(15) . . . . ?
C03C C61 C29 C30 -4(2) . . . . ?
C03D C03F C023 O011 3.0(16) . . . . ?
C03D C03F C023 C01M -171.0(11) . . . . ?
C03D C03F C024 C03K 175.6(11) . . . . ?
C03D C03M C04J C04H -178.7(12) . . . . ?
C03D C03M C026 O00C 1.5(18) . . . . ?
C03D C03M C026 C01E -177.3(11) . . . . ?
C03E C01J C02B O00R -6.3(17) . . . . ?
C03E C01J C02B C021 168.7(12) . . . . ?
C03E C01J C02X C04E -171.4(14) . . . . ?
C03E C032 C043 C106 174.1(11) . . . . ?
C03F C03D C03M C04J 88.1(15) . . . . ?
C03F C03D C03M C026 -94.2(15) . . . . ?
C03H C110 C7 C8 -178.1(12) . . . . ?
C03H C110 C108 C9 178.1(12) . . . . ?
C03I C030 C047 C022 -92.0(16) . . . . ?
C03J C01D C017 O00P -2.8(15) . . . . ?
C03J C01D C017 C01L 177.8(10) . . . . ?
C03J C01D C049 C03P -179.3(12) . . . . ?
C03M C03D C03F C023 87.9(15) . . . . ?
C03M C03D C03F C024 -87.8(15) . . . . ?
C03Q C04C C035 C01B 0.9(19) . . . . ?
C03Q C04C C035 C03S 176.4(12) . . . . ?
C03R C02D C04W C89 -177.7(14) . . . . ?
C03R C02I C02R O00Z -3.6(19) . . . . ?
C03R C02I C02R C03N -178.0(11) . . . . ?
C03R C02I C04L C03G 179.3(12) . . . . ?
C03S C01R C02U C02Q 176.4(12) . . . . ?
C03X C03G C04L C02I -1(2) . . . . ?
C03X C03G C20 C23 -109.9(18) . . . . ?
C03X C03G C20 C22 123(2) . . . . ?
C03X C03G C20 C102 1(2) . . . . ?
C03X C03G C20 C26 -43(3) . . . . ?
C03X C03G C20 C24 69(2) . . . . ?
C03X C03G C20 C19 173(2) . . . . ?
C03X C03N C03Y C03B -90.0(14) . . . . ?
C03Y C03B C041 C03Q 177.9(14) . . . . ?
C03Y C03N C03X C03G -179.4(13) . . . . ?
C45 C44 C40 C02F -175.1(14) . . . . ?
C45 C44 C40 C39 2(2) . . . . ?
C45 C46 C47 C01I 171.1(14) . . . . ?
C45 C46 C47 C39 -6(2) . . . . ?
C04C C03Q C041 C03B 4(2) . . . . ?
C04C C03Q C14 C13 172.5(19) . . . . ?
C04C C03Q C14 C104 46(3) . . . . ?
C04C C03Q C14 C11 -72(2) . . . . ?
C04C C03Q C14 C103 91(3) . . . . ?
C04C C03Q C14 C12 -159(3) . . . . ?
C04C C03Q C14 C105 0(3) . . . . ?
C04D C04S C033 C03I 1(2) . . . . ?
C04D C04S C033 C04Z 178.6(16) . . . . ?
C04D C029 C030 C03I 9(2) . . . . ?
C04D C029 C030 C047 -173.0(12) . . . . ?
C04G C02P C10 C9 -44.2(17) . . . . ?
C04G C92 C15 C17 128.5(18) . . . . ?
C04G C92 C15 C83 12(3) . . . . ?
C04G C92 C15 C16 -116(2) . . . . ?
C04G C92 C051 C02G 4(3) . . . . ?
C04J C03M C026 O00C 179.2(11) . . . . ?
C04J C03M C026 C01E 0.4(17) . . . . ?
C04J C04H C86 C68 -142.8(19) . . . . ?
C04J C04H C86 C77 -6(3) . . . . ?
C04J C04H C86 C73 102(2) . . . . ?
C04J C04H C86 C88 33(4) . . . . ?
C04J C04H C86 C67 -167.9(19) . . . . ?
C04J C04H C86 C87 -75(2) . . . . ?
C04K C01O C01T C01H -176.7(11) . . . . ?
C04K C01O C02W C01K 175.8(11) . . . . ?
C04L C02I C02R O00Z 176.0(11) . . . . ?
C04L C02I C02R C03N 1.5(18) . . . . ?
C04L C02I C03R C02D 80.0(14) . . . . ?
C04L C03G C03X C03N 1(2) . . . . ?
C04L C03G C20 C23 68.3(19) . . . . ?
C04L C03G C20 C22 -59(2) . . . . ?
C04L C03G C20 C102 179.5(15) . . . . ?
C04L C03G C20 C26 135(2) . . . . ?
C04L C03G C20 C24 -113(2) . . . . ?
C04L C03G C20 C19 -9(3) . . . . ?
C51 C02Q C02U C01R 179.2(13) . . . . ?
C20 C03G C03X C03N 179.1(14) . . . . ?
C20 C03G C04L C02I -179.3(13) . . . . ?
C04S C04D C029 O00G -179.1(11) . . . . ?
C04S C04D C029 C030 -8(2) . . . . ?
C04S C04D C040 C02Y -133.4(14) . . . . ?
C04T C89 C04W C02D -173.7(15) . . . . ?
C04T C89 C107 C02Y 171.5(15) . . . . ?
C72 C106 C043 C032 178.6(12) . . . . ?
C04W C02D C03R C02I -35.8(18) . . . . ?
C04W C89 C04T C05G 118.0(17) . . . . ?
C04W C89 C04T C18 -126.0(17) . . . . ?
C04W C89 C04T C05Q -3(3) . . . . ?
C04W C89 C107 C02Y -8(2) . . . . ?
C107 C02Y C040 C04D 90.6(16) . . . . ?
C107 C89 C04T C05G -62(2) . . . . ?
C107 C89 C04T C18 54(2) . . . . ?
C107 C89 C04T C05Q 177.6(17) . . . . ?
C107 C89 C04W C02D 6(3) . . . . ?
C46 C45 C31 C32 176(2) . . . . ?
C46 C45 C31 C34 64(2) . . . . ?
C46 C45 C31 C36 -55(3) . . . . ?
C46 C45 C31 C33 124(4) . . . . ?
C46 C45 C31 C35 -29(4) . . . . ?
C46 C45 C31 C37 -125(3) . . . . ?
C46 C47 C39 O018 -169.5(13) . . . . ?
C46 C47 C39 C40 8(2) . . . . ?
C15 C92 C051 C02G -173.4(17) . . . . ?
C4 C72 C106 C02N -55.0(19) . . . . ?
C4 C72 C106 C043 125.0(16) . . . . ?
C75 C04Z C033 C03I -62(2) . . . . ?
C75 C04Z C033 C04S 120.1(19) . . . . ?
C86 C04H C04J C03M -170.2(14) . . . . ?
C76 C04Z C033 C03I 61(2) . . . . ?
C76 C04Z C033 C04S -116.3(17) . . . . ?
C6 C72 C106 C02N -170.5(13) . . . . ?
C6 C72 C106 C043 10(2) . . . . ?
C47 C01I C01K C02E 139.1(11) . . . . ?
C47 C01I C01K C02W -46.6(16) . . . . ?
C47 C39 C40 C02F 171.0(13) . . . . ?
C47 C39 C40 C44 -6(2) . . . . ?
C2 C72 C106 C02N 64.8(17) . . . . ?
C2 C72 C106 C043 -115.2(16) . . . . ?
C69 C04Z C033 C03I 174.1(18) . . . . ?
C69 C04Z C033 C04S -4(3) . . . . ?
C48 C03P C042 C01L -177.0(14) . . . . ?
C48 C03P C049 C01D 177.3(14) . . . . ?
C61 C03C C028 C01L -93.7(14) . . . . ?
C61 C29 C30 C034 4(3) . . . . ?
C017 C01D C03J C037 -96.9(12) . . . . ?
C017 C01D C049 C03P -3.4(18) . . . . ?
C017 C01L C028 C03C -94.5(13) . . . . ?
C017 C01L C042 C03P 2.8(18) . . . . ?
C020 C01G C022 C02C 5.2(17) . . . . ?
C020 C01G C022 C047 -178.2(11) . . . . ?
C020 C01Z C02Z C02C -0.5(18) . . . . ?
C020 C01Z C02Z C03O -179.2(12) . . . . ?
C21 C04E C045 C021 -174.1(16) . . . . ?
C022 C01G C020 C01S 179.4(10) . . . . ?
C022 C01G C020 C01Z -3.1(17) . . . . ?
C022 C02C C02Z C01Z 2.7(18) . . . . ?
C022 C02C C02Z C03O -178.5(12) . . . . ?
C023 C01M C02K C021 55.1(16) . . . . ?
C023 C01M C025 C03K 3.4(19) . . . . ?
C023 C03F C024 C03K -0.2(19) . . . . ?
C024 C03F C023 O011 178.8(10) . . . . ?
C024 C03F C023 C01M 4.8(18) . . . . ?
C024 C03K C025 C01M 1(2) . . . . ?
C024 C03K C048 C98 -2(2) . . . . ?
C024 C03K C048 C100 120.7(19) . . . . ?
C024 C03K C048 C90 -116.6(18) . . . . ?
C024 C03K C048 C101 -94(4) . . . . ?
C024 C03K C048 C99 50(3) . . . . ?
C024 C03K C048 C84 167(5) . . . . ?
C025 C01M C02K C021 -132.4(12) . . . . ?
C025 C01M C023 O011 179.9(10) . . . . ?
C025 C01M C023 C03F -6.2(17) . . . . ?
C025 C03K C024 C03F -2(2) . . . . ?
C025 C03K C048 C98 -178.3(15) . . . . ?
C025 C03K C048 C100 -55(2) . . . . ?
C025 C03K C048 C90 67(2) . . . . ?
C025 C03K C048 C101 90(4) . . . . ?
C025 C03K C048 C99 -126(3) . . . . ?
C025 C03K C048 C84 -9(5) . . . . ?
C026 C01E C02F C40 -107.1(12) . . . . ?
C026 C01E C02M C04H 0.1(18) . . . . ?
C026 C03M C04J C04H 3(2) . . . . ?
C10 C02P C04G C92 -169.6(15) . . . . ?
C27 C29 C30 C034 -179.5(16) . . . . ?
C028 C01L C017 O00P 2.3(16) . . . . ?
C028 C01L C017 C01D -178.3(9) . . . . ?
C028 C01L C042 C03P 179.7(12) . . . . ?
C028 C03C C61 C29 176.1(14) . . . . ?
C029 C04D C04S C033 3(2) . . . . ?
C029 C04D C040 C02Y 53.0(19) . . . . ?
C029 C030 C047 C022 89.7(15) . . . . ?
C29 C30 C034 C02T 0(2) . . . . ?
C29 C30 C034 C036 -171.2(14) . . . . ?
C30 C034 C036 C01H -131.3(13) . . . . ?
C030 C03I C033 C04S 0(2) . . . . ?
C030 C03I C033 C04Z -177.6(16) . . . . ?
C31 C45 C46 C47 -176.9(17) . . . . ?
C032 C02A C037 C02N -6.5(18) . . . . ?
C032 C02A C037 C03J 173.7(11) . . . . ?
C033 C03I C030 C029 -5(2) . . . . ?
C033 C03I C030 C047 177.0(14) . . . . ?
C034 C02T C03C C61 5(2) . . . . ?
C034 C02T C03C C028 -171.4(12) . . . . ?
C035 C01B C03B C03Y -178.9(12) . . . . ?
C035 C01B C03B C041 4.0(19) . . . . ?
C036 C01H C01T C01O 168.9(11) . . . . ?
C036 C01H C02E O00X 9.8(18) . . . . ?
C036 C01H C02E C01K -167.3(10) . . . . ?
C037 C02A C032 C03E -169.8(11) . . . . ?
C037 C02A C032 C043 7.8(18) . . . . ?
C037 C02N C106 C72 -177.1(12) . . . . ?
C037 C02N C106 C043 2.8(17) . . . . ?
C106 C02N C037 C02A 0.9(17) . . . . ?
C106 C02N C037 C03J -179.2(11) . . . . ?
C039 C01Q C02O C02Q -167.4(11) . . . . ?
C039 C02G C051 C92 167.7(14) . . . . ?
C40 C44 C45 C46 0(2) . . . . ?
C40 C44 C45 C31 179.2(16) . . . . ?
C040 C02Y C107 C89 175.3(13) . . . . ?
C040 C04D C04S C033 -171.2(14) . . . . ?
C040 C04D C029 O00G -5.4(19) . . . . ?
C040 C04D C029 C030 166.0(13) . . . . ?
C041 C03B C03Y C03N 80.8(14) . . . . ?
C041 C03Q C04C C035 -2(2) . . . . ?
C041 C03Q C14 C13 -3(3) . . . . ?
C041 C03Q C14 C104 -130(2) . . . . ?
C041 C03Q C14 C11 112.4(19) . . . . ?
C041 C03Q C14 C103 -84(3) . . . . ?
C041 C03Q C14 C12 25(4) . . . . ?
C041 C03Q C14 C105 -176(3) . . . . ?
C042 C01L C017 O00P 178.9(9) . . . . ?
C042 C01L C017 C01D -1.7(16) . . . . ?
C042 C01L C028 C03C 88.8(12) . . . . ?
C042 C03P C48 C55 -70(2) . . . . ?
C042 C03P C48 C57 177(2) . . . . ?
C042 C03P C48 C59 37(3) . . . . ?
C042 C03P C48 C56 -144(3) . . . . ?
C042 C03P C48 C58 108(3) . . . . ?
C042 C03P C48 C60 -6(4) . . . . ?
C042 C03P C049 C01D 4(2) . . . . ?
C045 C04E C21 C95 130(3) . . . . ?
C045 C04E C21 C96 -123(2) . . . . ?
C045 C04E C21 C93 -12(3) . . . . ?
C045 C04E C21 C97 -161(3) . . . . ?
C045 C04E C21 C91 -39(3) . . . . ?
C045 C04E C21 C94 83(3) . . . . ?
C048 C03K C024 C03F -178.5(12) . . . . ?
C048 C03K C025 C01M 176.9(12) . . . . ?
C049 C01D C03J C037 79.0(13) . . . . ?
C049 C01D C017 O00P -178.6(10) . . . . ?
C049 C01D C017 C01L 2.1(16) . . . . ?
C049 C03P C48 C55 117(2) . . . . ?
C049 C03P C48 C57 4(3) . . . . ?
C049 C03P C48 C59 -136(2) . . . . ?
C049 C03P C48 C56 43(4) . . . . ?
C049 C03P C48 C58 -64(3) . . . . ?
C049 C03P C48 C60 -178(3) . . . . ?
C049 C03P C042 C01L -4(2) . . . . ?
C051 C02G C039 C01Q 88.9(17) . . . . ?
C051 C92 C15 C17 -54(2) . . . . ?
C051 C92 C15 C83 -170.5(18) . . . . ?
C051 C92 C15 C16 62(2) . . . . ?
C14 C03Q C04C C035 -177.8(14) . . . . ?
C14 C03Q C041 C03B 179.5(14) . . . . ?
C62 C27 C29 C61 52(2) . . . . ?
C62 C27 C29 C30 -124(2) . . . . ?
C63 C27 C29 C61 168.1(18) . . . . ?
C63 C27 C29 C30 -8(3) . . . . ?
C65 C27 C29 C61 -67(2) . . . . ?
C65 C27 C29 C30 117(2) . . . . ?
C64 C27 C29 C61 -116(3) . . . . ?
C64 C27 C29 C30 68(3) . . . . ?
C25 C27 C29 C61 -5(3) . . . . ?
C25 C27 C29 C30 179(3) . . . . ?
C28 C27 C29 C61 108(3) . . . . ?
C28 C27 C29 C30 -68(3) . . . . ?
O2 Ti07 O018 C39 -133(4) . . . . ?
C80 C79 O1 Ti08 96(4) . . . . ?
C78 C79 O1 Ti08 -125(3) . . . . ?
O1 Ti08 O015 C02A -26.9(14) . . . . ?
C41 C04Z C033 C03I -3(4) . . . . ?
C41 C04Z C033 C04S 179(3) . . . . ?
C70 C04Z C033 C03I 101(3) . . . . ?
C70 C04Z C033 C04S -76(3) . . . . ?
C74 C04Z C033 C03I -111(3) . . . . ?
C74 C04Z C033 C04S 71(3) . . . . ?
C5 C72 C106 C02N -111(3) . . . . ?
C5 C72 C106 C043 69(3) . . . . ?
C111 C72 C106 C02N 100(3) . . . . ?
C111 C72 C106 C043 -80(3) . . . . ?
C3 C72 C106 C02N -4(4) . . . . ?
C3 C72 C106 C043 176(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.154 0.750 1723.5 299.7 '30 H2O'
2 0.000 0.242 0.250 636.5 147.4 '16 H2O'
3 0.000 0.846 0.250 1723.5 301.9 '30 H2O'
4 0.000 0.758 0.750 636.5 147.5 '16 H2O'
5 0.500 0.654 0.750 1723.5 299.7 '30 H2O'
6 0.500 0.346 0.250 1723.5 301.9 '30 H2O'
7 0.194 0.246 0.109 59.3 7.5 '1 H2O'
8 0.194 0.754 0.609 59.3 7.5 '1 H2O'
9 0.201 0.424 0.776 47.0 7.6 '1 H2O'
10 0.201 0.576 0.276 47.0 7.5 '1 H2O'
11 0.299 0.076 0.224 47.0 7.9 '1 H2O'
12 0.299 0.924 0.724 47.0 8.0 '1 H2O'
13 0.306 0.254 0.891 59.3 7.6 '1 H2O'
14 0.306 0.746 0.391 59.3 7.6 '1 H2O'
15 0.500 0.258 0.750 636.5 147.5 '16 H2O'
16 0.500 0.742 0.250 636.5 147.4 '16 H2O'
17 0.694 0.254 0.609 59.3 7.5 '1 H2O'
18 0.694 0.746 0.109 59.3 7.5 '1 H2O'
19 0.701 0.076 0.276 47.0 7.5 '1 H2O'
20 0.701 0.924 0.776 47.0 7.6 '1 H2O'
21 0.799 0.424 0.724 47.0 8.0 '1 H2O'
22 0.799 0.576 0.224 47.0 7.9 '1 H2O'
23 0.806 0.246 0.391 59.3 7.6 '1 H2O'
24 0.806 0.754 0.891 59.3 7.6 '1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-postcatalysis
_database_code_depnum_ccdc_archive 'CCDC 2287594'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C386 H468 O71 Ti16, 2(C2 H3 N)'
_chemical_formula_sum            'C390 H474 N2 O71 Ti16'
_chemical_formula_weight         7092.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.0491(14)
_cell_length_b                   32.3507(12)
_cell_length_c                   37.9914(14)
_cell_angle_alpha                90
_cell_angle_beta                 115.3290(10)
_cell_angle_gamma                90
_cell_volume                     43379(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      51.30
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1506 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.7362.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14992
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            302985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        51.363
_diffrn_reflns_theta_max         51.363
_diffrn_reflns_theta_min         2.350
_diffrn_ambient_temperature      90.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27444
_reflns_number_total             35755
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2422
_refine_ls_number_reflns         35755
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1953P)²+92.0210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2887
_refine_ls_wR_factor_ref         0.3070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C139-C33
 1.45 with sigma of 0.01
 O7-C33
 1.45 with sigma of 0.01
 Ti2-C33
 2.8 with sigma of 0.01
 O15-C33
 1.45 with sigma of 0.01
 C212-C213 = C213-C214
 1.5 with sigma of 0.02
 C209-C210 = C210-C211
 1.5 with sigma of 0.02
 C5-C159
 1.45 with sigma of 0.01
 C191-C175 \\sim C191-C56
 with sigma of 0.02
 C175-C171 \\sim C56-C173
 with sigma of 0.02
 C191-C11 \\sim C191-C89
 with sigma of 0.02
 C191-C171 \\sim C191-C173
 with sigma of 0.02
 C159-C4 \\sim C159-C5
 with sigma of 0.02
 C159-C6 \\sim C159-C1
 with sigma of 0.02
 C159-C2 \\sim C159-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Ti2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(O29) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C143)
\\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C167) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C171) \\sim Ueq,
Uanis(C175) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C137)
\\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C81) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C164)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O25) \\sim Ueq,
Uanis(O29) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O29A) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq,
Uanis(C214) \\sim Ueq, Uanis(C213) \\sim Ueq, Uanis(C212) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Ti6, O27, C212, C213, C214
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O37, C211, C210, C209, Ti2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C167)=Sof(H16O)=Sof(H16P)=Sof(H16Q)=FVAR(1)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(2)
 Sof(C189)=Sof(H18J)=Sof(H18K)=Sof(H18L)=FVAR(2)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=1-FVAR(3)
 Sof(C215)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(3)
 Sof(C164)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(4)
 Sof(C162)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(4)
 Sof(C165)=Sof(H16L)=Sof(H16M)=Sof(H16N)=1-FVAR(5)
 Sof(C163)=Sof(H16I)=Sof(H16J)=Sof(H16K)=FVAR(5)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C173)=Sof(H17K)=Sof(H17L)=
 Sof(H17M)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=1-FVAR(6)
 Sof(C171)=Sof(H17H)=Sof(H17I)=Sof(H17J)=Sof(C175)=Sof(H17N)=Sof(H17O)=
 Sof(H17P)=Sof(C11)=Sof(H11J)=Sof(H11K)=Sof(H11L)=FVAR(6)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=1-FVAR(7)
 Sof(C121)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(7)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(8)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(8)
 Sof(O29A)=1-FVAR(9)
 Sof(O29)=FVAR(9)
 Fixed Sof: O7(0.5) O15(0.5) O31(0.5) C33(0.5) O133(0.5) C135(0.5) C17(0.5)
 H17E(0.5) H17F(0.5) H17G(0.5) C139(0.5) H13F(0.5) H13G(0.5) H13H(0.5) O37(0.5)
 C209(0.5) H20P(0.5) H20Q(0.5) H20R(0.5) C210(0.5) C212(0.5) H21G(0.5)
 H21H(0.5) H21I(0.5) C214(0.5) H21J(0.5) H21K(0.5) H21L(0.5) C211(0.5)
 H21M(0.5) H21N(0.5) H21O(0.5) C213(0.5)
6.a Riding coordinates:
 C169(H16R,H16S,H16T), C209(H20P,H20Q,H20R)
6.b Ternary CH refined with riding coordinates:
 C39(H39), C208(H208)
6.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C34(H34A,H34B), C38(H38A,H38B), C48(H48A,H48B), C62(H62A,
 H62B), C82(H82A,H82B), C94(H94A,H94B), C130(H13A,H13B), C142(H14A,H14B),
 C144(H14C,H14D), C170(H17A,H17B), C176(H17C,H17D), C151(H15A,H15B), C157(H15C,
 H15D), C161(H16G,H16H), C87(H87A,H87B)
6.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C36(H36), C54(H54), C70(H70), C76(H76), C80(H80), C88(H88),
 C100(H100), C102(H102), C114(H114), C120(H120), C122(H122), C132(H132),
 C136(H136), C146(H146), C150(H150), C156(H156), C158(H158), C160(H160),
 C168(H168), C174(H174), C9(H9), C73(H73), C155(H155), C41(H41), C83(H83),
 C43(H43), C45(H45), C181(H181), C187(H187), C99(H99), C203(H203)
6.e Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C162(H16A,H16B,H16C), C164(H16D,H16E,H16F), C180(H18A,
 H18B,H18C), C182(H18D,H18E,H18F), C188(H18G,H18H,H18I), C190(H19A,H19B,H19C),
 C192(H19D,H19E,H19F), C196(H19G,H19H,H19I), C198(H19J,H19K,H19L), C200(H20A,
 H20B,H20C), C202(H20D,H20E,H20F), C105(H10A,H10B,H10C), C107(H10D,H10E,H10F),
 C27(H27A,H27B,H27C), C109(H10G,H10H,H10I), C111(H11A,H11B,H11C), C113(H11D,
 H11E,H11F), C57(H57A,H57B,H57C), C115(H11G,H11H,H11I), C29(H29A,H29B,H29C),
 C59(H59A,H59B,H59C), C121(H12A,H12B,H12C), C61(H61A,H61B,H61C), C123(H12D,H12E,
 H12F), C31(H31A,H31B,H31C), C63(H63A,H63B,H63C), C127(H12G,H12H,H12I),
 C129(H12J,H12K,H12L), C17(H17E,H17F,H17G), C137(H13C,H13D,H13E), C139(H13F,
 H13G,H13H), C141(H14E,H14F,H14G), C143(H14H,H14I,H14J), C75(H75A,H75B,H75C),
 C215(H21A,H21B,H21C), C81(H81A,H81B,H81C), C163(H16I,H16J,H16K), C165(H16L,
 H16M,H16N), C167(H16O,H16P,H16Q), C21(H21D,H21E,H21F), C171(H17H,H17I,H17J),
 C173(H17K,H17L,H17M), C175(H17N,H17O,H17P), C11(H11J,H11K,H11L), C89(H89A,H89B,
 H89C), C179(H17Q,H17R,H17S), C91(H91A,H91B,H91C), C189(H18J,H18K,H18L),
 C95(H95A,H95B,H95C), C112(H11M,H11N,H11O), C193(H19M,H19N,H19O), C97(H97A,H97B,
 H97C), C195(H19P,H19Q,H19R), C25(H25A,H25B,H25C), C201(H20G,H20H,H20I),
 C101(H10J,H10K,H10L), C51(H51A,H51B,H51C), C205(H20J,H20K,H20L), C103(H10M,
 H10N,H10O), C207(H20M,H20N,H20O), C212(H21G,H21H,H21I), C214(H21J,H21K,H21L),
 C211(H21M,H21N,H21O), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C),
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.52789(2) 0.46154(3) 0.69447(2) 0.0567(2) Uani 1 1 d . . . . .
Ti2 Ti 0.60841(3) 0.41804(4) 0.73173(2) 0.0846(4) Uani 1 1 d D . . . .
Ti3 Ti 0.56608(3) 0.39048(3) 0.64668(3) 0.0702(3) Uani 1 1 d . . . . .
Ti4 Ti 0.64087(2) 0.33586(3) 0.68826(2) 0.0529(2) Uani 1 1 d . . . . .
Ti5 Ti 0.59609(2) 0.17573(3) 0.63856(2) 0.0519(2) Uani 1 1 d . . . . .
Ti6 Ti 0.61820(3) 0.12678(3) 0.71649(2) 0.0666(3) Uani 1 1 d . . . . .
Ti7 Ti 0.54499(2) 0.08833(3) 0.65546(2) 0.0575(2) Uani 1 1 d . . . . .
Ti8 Ti 0.56524(2) 0.04627(3) 0.73811(2) 0.0506(2) Uani 1 1 d . . . . .
O1 O 0.52658(8) 0.00542(9) 0.74447(8) 0.0511(7) Uani 1 1 d . . . . .
O4 O 0.63277(8) 0.22241(10) 0.63624(8) 0.0533(7) Uani 1 1 d . . . . .
O6 O 0.57722(8) 0.13641(10) 0.66215(8) 0.0542(7) Uani 1 1 d . . . . .
O8 O 0.51344(8) 0.42097(9) 0.72910(8) 0.0516(7) Uani 1 1 d . . . . .
O10 O 0.67379(8) 0.31726(10) 0.73630(8) 0.0549(7) Uani 1 1 d . . . . .
O12 O 0.57918(8) 0.09072(10) 0.71554(8) 0.0544(7) Uani 1 1 d . . . . .
O14 O 0.53051(8) 0.03960(10) 0.67800(8) 0.0563(8) Uani 1 1 d . . . . .
O16 O 0.65069(8) 0.28770(11) 0.65621(8) 0.0561(8) Uani 1 1 d . . . . .
O18 O 0.64369(8) 0.15930(11) 0.68973(8) 0.0567(8) Uani 1 1 d . . . . .
O20 O 0.60372(8) 0.28953(10) 0.68915(8) 0.0537(7) Uani 1 1 d . . . . .
O22 O 0.58688(8) 0.22378(10) 0.67015(8) 0.0527(7) Uani 1 1 d . . . . .
O24 O 0.55430(9) 0.19499(10) 0.59692(8) 0.0561(7) Uani 1 1 d . . . . .
O26 O 0.61073(9) 0.37390(10) 0.69902(8) 0.0594(8) Uani 1 1 d . . . . .
O28 O 0.67653(9) 0.36580(10) 0.68185(8) 0.0578(8) Uani 1 1 d . . . . .
O30 O 0.60073(9) 0.35561(11) 0.63283(8) 0.0589(8) Uani 1 1 d . . . . .
O32 O 0.55558(9) 0.41955(10) 0.68539(8) 0.0586(8) Uani 1 1 d . . . . .
O34 O 0.59203(8) 0.00263(10) 0.73436(9) 0.0593(8) Uani 1 1 d . . . . .
O36 O 0.59459(8) 0.05318(10) 0.79017(8) 0.0569(8) Uani 1 1 d . . . . .
O9 O 0.58233(10) 0.46799(11) 0.73986(9) 0.0650(9) Uani 1 1 d . . . . .
O19 O 0.61108(9) 0.14507(11) 0.60886(8) 0.0592(8) Uani 1 1 d . . . . .
O5 O 0.51262(9) 0.50261(9) 0.72846(9) 0.0587(8) Uani 1 1 d . . . . .
O21 O 0.47948(10) 0.45330(10) 0.65773(9) 0.0667(9) Uani 1 1 d . . . . .
O11 O 0.50185(8) 0.11773(12) 0.64637(9) 0.0643(9) Uani 1 1 d . . . . .
O23 O 0.53565(12) 0.50539(11) 0.67042(9) 0.0754(10) Uani 1 1 d . . . . .
O3 O 0.52883(12) 0.07005(12) 0.60746(10) 0.0760(10) Uani 1 1 d . . . . .
O25 O 0.64808(16) 0.14058(15) 0.76364(11) 0.1071(17) Uani 1 1 d . U . . .
O13 O 0.54329(18) 0.42238(16) 0.60223(16) 0.1173(18) Uani 1 1 d . . . . .
O27 O 0.59017(15) 0.17607(15) 0.73023(12) 0.0991(13) Uani 1 1 d . . . . .
O7 O 0.60404(17) 0.4440(2) 0.65181(17) 0.0586(15) Uani 0.5 1 d D . P A 2
O29 O 0.6150(3) 0.3917(3) 0.77372(16) 0.060(3) Uani 0.60(2) 1 d . U P B 1
O15 O 0.6359(3) 0.4499(3) 0.7214(3) 0.092(3) Uani 0.5 1 d D U P A 2
O31 O 0.6590(2) 0.4396(3) 0.7549(3) 0.083(2) Uani 0.5 1 d . . P B 1
O2 O 0.52570(8) 0.08659(9) 0.74378(8) 0.0493(7) Uani 1 1 d . . . . .
O33 O 0.52709(11) 0.35609(14) 0.62938(13) 0.0903(13) Uani 1 1 d . . . . .
O38 O 0.64395(12) 0.08059(14) 0.70975(14) 0.0895(12) Uani 1 1 d . . . . .
O35 O 0.59449(12) 0.05273(15) 0.65967(12) 0.0887(12) Uani 1 1 d . . . . .
N1 N 0.6807(2) 0.2873(3) 0.5237(2) 0.136(3) Uani 1 1 d . . . . .
C108 C 0.500000 0.02235(19) 0.750000 0.0498(15) Uani 1 2 d S T P . .
C39 C 0.5394(3) 0.4485(3) 0.5719(3) 0.136(3) Uani 1 1 d . U . . .
H39 H 0.564910 0.451325 0.571835 0.163 Uiso 1 1 calc R U . . .
C60 C 0.68773(12) 0.19814(14) 0.79244(13) 0.0528(10) Uani 1 1 d . . . . .
C8 C 0.68229(12) 0.16578(16) 0.70168(12) 0.0558(11) Uani 1 1 d . . . . .
C10 C 0.70112(12) 0.19279(15) 0.73220(12) 0.0549(11) Uani 1 1 d . . . . .
C12 C 0.44613(13) 0.43233(15) 0.59285(13) 0.0592(12) Uani 1 1 d . . . . .
C14 C 0.71254(13) 0.21667(16) 0.82659(13) 0.0610(12) Uani 1 1 d . . . . .
H14 H 0.727067 0.239603 0.825119 0.073 Uiso 1 1 calc R U . . .
C16 C 0.71012(13) 0.34357(17) 0.79978(12) 0.0609(12) Uani 1 1 d . . . . .
C18 C 0.53251(14) 0.17820(16) 0.56144(12) 0.0595(12) Uani 1 1 d . . . . .
C20 C 0.49566(13) 0.16570(17) 0.55414(13) 0.0633(13) Uani 1 1 d . . . . .
C22 C 0.50413(13) 0.00870(17) 0.65797(13) 0.0645(13) Uani 1 1 d . . . . .
C24 C 0.50616(14) 0.31217(15) 0.57280(13) 0.0609(12) Uani 1 1 d . . . . .
C26 C 0.68115(13) 0.21528(15) 0.75281(12) 0.0551(11) Uani 1 1 d . . . . .
H26A H 0.653586 0.214833 0.735865 0.066 Uiso 1 1 calc R U . . .
H26B H 0.689372 0.244530 0.756112 0.066 Uiso 1 1 calc R U . . .
C28 C 0.45951(14) 0.46397(15) 0.61941(14) 0.0639(13) Uani 1 1 d . . . . .
C30 C 0.46487(13) 0.11648(18) 0.61752(13) 0.0638(13) Uani 1 1 d . . . . .
C32 C 0.73327(14) 0.33761(17) 0.68329(13) 0.0626(12) Uani 1 1 d . . . . .
C34 C 0.47998(14) 0.17585(18) 0.58311(13) 0.0650(13) Uani 1 1 d . . . . .
H34A H 0.501525 0.179389 0.608992 0.078 Uiso 1 1 calc R U . . .
H34B H 0.466722 0.202762 0.575755 0.078 Uiso 1 1 calc R U . . .
C36 C 0.69334(14) 0.17122(16) 0.86416(13) 0.0625(12) Uani 1 1 d . . . . .
H36 H 0.694194 0.163241 0.888592 0.075 Uiso 1 1 calc R U . . .
C38 C 0.54622(14) 0.29582(15) 0.58620(12) 0.0602(12) Uani 1 1 d . . . . .
H38A H 0.544908 0.266941 0.577097 0.072 Uiso 1 1 calc R U . . .
H38B H 0.558570 0.295431 0.615026 0.072 Uiso 1 1 calc R U . . .
C40 C 0.70050(14) 0.36130(16) 0.66435(13) 0.0611(12) Uani 1 1 d . . . . .
C42 C 0.71712(14) 0.20307(16) 0.86307(13) 0.0635(12) Uani 1 1 d . . . . .
C44 C 0.66770(14) 0.36545(17) 0.83361(13) 0.0620(12) Uani 1 1 d . . . . .
C46 C 0.63353(14) 0.14777(17) 0.59004(14) 0.0622(12) Uani 1 1 d . . . . .
C48 C 0.45138(14) 0.38741(15) 0.60644(14) 0.0611(12) Uani 1 1 d . . . . .
H48A H 0.471734 0.386585 0.633303 0.073 Uiso 1 1 calc R U . . .
H48B H 0.427741 0.378303 0.607725 0.073 Uiso 1 1 calc R U . . .
C50 C 0.63046(14) 0.04233(16) 0.81581(14) 0.0632(13) Uani 1 1 d . . . . .
C52 C 0.46580(13) 0.01728(18) 0.64616(13) 0.0647(13) Uani 1 1 d . . . . .
C54 C 0.73946(13) 0.20006(18) 0.74425(14) 0.0655(13) Uani 1 1 d . . . . .
H54 H 0.751962 0.218748 0.765148 0.079 Uiso 1 1 calc R U . . .
C56 C 0.6620(7) 0.5756(6) 0.8968(4) 0.099(6) Uani 0.46(2) 1 d D U P C 2
H56A H 0.674694 0.597622 0.915591 0.149 Uiso 0.46(2) 1 calc R U P C 2
H56B H 0.678842 0.551575 0.902513 0.149 Uiso 0.46(2) 1 calc R U P C 2
H56C H 0.638642 0.567647 0.898702 0.149 Uiso 0.46(2) 1 calc R U P C 2
C58 C 0.41758(15) 0.48324(18) 0.54164(14) 0.0710(14) Uani 1 1 d . . . . .
C62 C 0.59297(13) 0.44911(16) 0.81725(13) 0.0618(12) Uani 1 1 d . . . . .
H62A H 0.580687 0.454151 0.834880 0.074 Uiso 1 1 calc R U . . .
H62B H 0.574247 0.435191 0.793653 0.074 Uiso 1 1 calc R U . . .
C64 C 0.73984(13) 0.33243(18) 0.75542(13) 0.0623(12) Uani 1 1 d . . . . .
C66 C 0.70166(15) 0.14544(17) 0.68268(14) 0.0652(13) Uani 1 1 d . . . . .
C68 C 0.59793(15) 0.49890(17) 0.76759(13) 0.0677(13) Uani 1 1 d . . . . .
C70 C 0.75674(15) 0.33305(18) 0.66455(15) 0.0678(13) Uani 1 1 d . . . . .
H70 H 0.779398 0.317460 0.676941 0.081 Uiso 1 1 calc R U . . .
C72 C 0.60436(14) -0.05865(16) 0.77189(17) 0.0724(15) Uani 1 1 d . . . . .
C74 C 0.62630(13) 0.42063(17) 0.83728(13) 0.0616(12) Uani 1 1 d . . . . .
C76 C 0.64399(14) 0.41737(19) 0.87749(14) 0.0680(14) Uani 1 1 d . . . . .
H76 H 0.635320 0.434135 0.892562 0.082 Uiso 1 1 calc R U . . .
C78 C 0.46090(14) 0.35630(15) 0.58262(14) 0.0640(13) Uani 1 1 d . . . . .
C80 C 0.40229(14) 0.0880(2) 0.59274(14) 0.0729(15) Uani 1 1 d . . . . .
H80 H 0.385046 0.068352 0.594555 0.087 Uiso 1 1 calc R U . . .
C82 C 0.45201(14) 0.05799(19) 0.65385(14) 0.0688(14) Uani 1 1 d . . . . .
H82A H 0.430601 0.052843 0.660697 0.083 Uiso 1 1 calc R U . . .
H82B H 0.472624 0.070922 0.676735 0.083 Uiso 1 1 calc R U . . .
C84 C 0.45144(16) 0.50628(16) 0.60899(14) 0.0745(16) Uani 1 1 d . . . . .
C86 C 0.69018(16) 0.37822(16) 0.62763(13) 0.0649(13) Uani 1 1 d . . . . .
C88 C 0.74380(14) 0.3598(2) 0.82649(13) 0.0732(15) Uani 1 1 d . . . . .
H88 H 0.745149 0.369529 0.850648 0.088 Uiso 1 1 calc R U . . .
C90 C 0.67045(15) 0.13209(18) 0.60932(13) 0.0679(13) Uani 1 1 d . . . . .
C92 C 0.54708(14) 0.17347(18) 0.53373(13) 0.0671(13) Uani 1 1 d . . . . .
C94 C 0.74004(14) 0.31201(18) 0.71909(13) 0.0642(13) Uani 1 1 d . . . . .
H94A H 0.764896 0.298234 0.727192 0.077 Uiso 1 1 calc R U . . .
H94B H 0.720625 0.289923 0.710900 0.077 Uiso 1 1 calc R U . . .
C96 C 0.57660(15) -0.06125(17) 0.70047(17) 0.0707(14) Uani 1 1 d . . . . .
C98 C 0.45323(13) 0.14496(18) 0.58695(14) 0.0648(13) Uani 1 1 d . . . . .
C100 C 0.43074(16) 0.51450(17) 0.56924(15) 0.0755(16) Uani 1 1 d . . . . .
H100 H 0.425517 0.542411 0.560892 0.091 Uiso 1 1 calc R U . . .
C102 C 0.68419(13) 0.36394(19) 0.87432(13) 0.0677(14) Uani 1 1 d . . . . .
H102 H 0.703187 0.343806 0.887127 0.081 Uiso 1 1 calc R U . . .
C104 C 0.74817(17) 0.35069(19) 0.62784(15) 0.0726(15) Uani 1 1 d . . . . .
C106 C 0.38917(15) 0.1161(2) 0.56171(15) 0.0781(16) Uani 1 1 d . . . . .
C110 C 0.39339(16) 0.4954(2) 0.49849(15) 0.0797(16) Uani 1 1 d . . . . .
C114 C 0.77283(14) 0.3483(2) 0.78371(14) 0.0753(16) Uani 1 1 d . . . . .
H114 H 0.794578 0.349679 0.778577 0.090 Uiso 1 1 calc R U . . .
C116 C 0.67403(15) 0.3904(2) 0.89654(14) 0.0759(16) Uani 1 1 d . . . . .
C118 C 0.62127(16) 0.37011(16) 0.58245(13) 0.0656(13) Uani 1 1 d . . . . .
C120 C 0.69350(16) 0.1353(2) 0.58963(15) 0.0752(15) Uani 1 1 d . . . . .
H120 H 0.718625 0.124838 0.601731 0.090 Uiso 1 1 calc R U . . .
C122 C 0.74012(15) 0.1540(2) 0.69602(16) 0.0737(14) Uani 1 1 d . . . . .
H122 H 0.753534 0.140735 0.683424 0.088 Uiso 1 1 calc R U . . .
C124 C 0.49757(15) 0.34265(17) 0.59363(16) 0.0719(14) Uani 1 1 d . . . . .
C126 C 0.77579(15) 0.3625(2) 0.81964(14) 0.0824(18) Uani 1 1 d . . . . .
C128 C 0.51636(14) -0.02889(19) 0.64988(15) 0.0694(14) Uani 1 1 d . . . . .
C130 C 0.58397(16) 0.19297(19) 0.53875(14) 0.0718(14) Uani 1 1 d . . . . .
H13A H 0.588309 0.217086 0.556190 0.086 Uiso 1 1 calc R U . . .
H13B H 0.580222 0.203922 0.513023 0.086 Uiso 1 1 calc R U . . .
C132 C 0.43963(16) -0.0139(2) 0.62603(16) 0.0815(17) Uani 1 1 d . . . . .
H132 H 0.413402 -0.008711 0.617993 0.098 Uiso 1 1 calc R U . . .
C134 C 0.63923(17) 0.39474(19) 0.81553(14) 0.0720(14) Uani 1 1 d . . . . .
C136 C 0.64490(16) 0.1698(2) 0.53612(14) 0.0748(15) Uani 1 1 d . . . . .
H136 H 0.636142 0.182961 0.511445 0.090 Uiso 1 1 calc R U . . .
C138 C 0.74451(18) 0.2233(2) 0.90136(15) 0.087(2) Uani 1 1 d . . . . .
C140 C 0.43963(16) 0.3079(2) 0.52799(17) 0.0853(18) Uani 1 1 d . . . . .
C142 C 0.55862(15) -0.03875(18) 0.66232(16) 0.0736(15) Uani 1 1 d . . . . .
H14A H 0.561078 -0.055808 0.641888 0.088 Uiso 1 1 calc R U . . .
H14B H 0.572493 -0.012580 0.664368 0.088 Uiso 1 1 calc R U . . .
C144 C 0.65241(16) 0.39921(17) 0.60704(14) 0.0688(13) Uani 1 1 d . . . . .
H14C H 0.654676 0.421412 0.590229 0.083 Uiso 1 1 calc R U . . .
H14D H 0.645458 0.412257 0.626651 0.083 Uiso 1 1 calc R U . . .
C146 C 0.41511(14) 0.1439(2) 0.55984(14) 0.0720(15) Uani 1 1 d . . . . .
H146 H 0.406716 0.163411 0.539124 0.086 Uiso 1 1 calc R U . . .
C148 C 0.68055(17) 0.1538(2) 0.55185(15) 0.0786(16) Uani 1 1 d . . . . .
C150 C 0.52327(16) 0.1539(2) 0.49845(14) 0.0796(16) Uani 1 1 d . . . . .
H150 H 0.532045 0.150918 0.478804 0.096 Uiso 1 1 calc R U . . .
C152 C 0.64033(16) 0.00090(18) 0.82267(17) 0.0828(18) Uani 1 1 d . . . . .
C154 C 0.48674(16) 0.1383(2) 0.49106(15) 0.0803(16) Uani 1 1 d . . . . .
C156 C 0.6198(2) 0.5212(2) 0.83367(16) 0.091(2) Uani 1 1 d . . . . .
H156 H 0.623878 0.515569 0.859726 0.109 Uiso 1 1 calc R U . . .
C158 C 0.57701(18) -0.10404(19) 0.7029(2) 0.0871(18) Uani 1 1 d . . . . .
H158 H 0.567034 -0.119524 0.679361 0.105 Uiso 1 1 calc R U . . .
C160 C 0.48940(17) -0.0590(2) 0.63058(18) 0.0858(18) Uani 1 1 d . . . . .
H160 H 0.497636 -0.085324 0.626144 0.103 Uiso 1 1 calc R U . . .
C162 C 0.3311(3) 0.1619(5) 0.5365(4) 0.106(6) Uani 0.570(17) 1 d . . P D 1
H16A H 0.344319 0.183851 0.529426 0.159 Uiso 0.570(17) 1 calc R U P D 1
H16B H 0.335514 0.165367 0.563761 0.159 Uiso 0.570(17) 1 calc R U P D 1
H16C H 0.303904 0.163515 0.519703 0.159 Uiso 0.570(17) 1 calc R U P D 1
C164 C 0.3205(5) 0.1157(8) 0.5460(5) 0.088(6) Uani 0.430(17) 1 d . U P D 2
H16D H 0.320213 0.142843 0.557451 0.131 Uiso 0.430(17) 1 calc R U P D 2
H16E H 0.326906 0.094386 0.566153 0.131 Uiso 0.430(17) 1 calc R U P D 2
H16F H 0.295424 0.109995 0.525064 0.131 Uiso 0.430(17) 1 calc R U P D 2
C166 C 0.7072(2) 0.1570(3) 0.53166(18) 0.098(2) Uani 1 1 d . . . . .
C168 C 0.6151(2) 0.36334(19) 0.54378(15) 0.0819(17) Uani 1 1 d . . . . .
H168 H 0.630708 0.377566 0.534204 0.098 Uiso 1 1 calc R U . . .
C170 C 0.4604(2) 0.54057(17) 0.63857(16) 0.095(2) Uani 1 1 d . . . . .
H17A H 0.439130 0.560425 0.627837 0.114 Uiso 1 1 calc R U . . .
H17B H 0.459421 0.528156 0.661925 0.114 Uiso 1 1 calc R U . . .
C172 C 0.45058(19) -0.0518(3) 0.6175(2) 0.100(2) Uani 1 1 d . . . . .
C174 C 0.69181(19) 0.0644(2) 0.8604(2) 0.107(3) Uani 1 1 d . . . . .
H174 H 0.709421 0.086106 0.872313 0.128 Uiso 1 1 calc R U . . .
C176 C 0.6020(2) 0.5483(2) 0.71595(18) 0.100(2) Uani 1 1 d . . . . .
H17C H 0.623213 0.566446 0.717954 0.120 Uiso 1 1 calc R U . . .
H17D H 0.603328 0.522852 0.702125 0.120 Uiso 1 1 calc R U . . .
C178 C 0.80234(16) 0.1892(2) 0.7394(2) 0.0916(19) Uani 1 1 d . . . . .
C180 C 0.4858(2) 0.0320(2) 0.55348(18) 0.0927(19) Uani 1 1 d . . . . .
H18A H 0.471915 0.057874 0.543771 0.139 Uiso 1 1 calc R U . . .
H18B H 0.475385 0.017483 0.569401 0.139 Uiso 1 1 calc R U . . .
H18C H 0.483183 0.014486 0.531413 0.139 Uiso 1 1 calc R U . . .
C182 C 0.81938(17) 0.2174(3) 0.7740(2) 0.109(2) Uani 1 1 d . . . . .
H18D H 0.817435 0.204495 0.796432 0.163 Uiso 1 1 calc R U . . .
H18E H 0.805721 0.243740 0.768061 0.163 Uiso 1 1 calc R U . . .
H18F H 0.846099 0.222254 0.780113 0.163 Uiso 1 1 calc R U . . .
C184 C 0.5873(2) 0.3367(2) 0.51861(15) 0.0879(19) Uani 1 1 d . . . . .
C186 C 0.4074(2) 0.2884(3) 0.4915(2) 0.114(3) Uani 1 1 d . . . . .
C188 C 0.48396(18) 0.0763(2) 0.45082(18) 0.0911(19) Uani 1 1 d . . . . .
H18G H 0.509005 0.084050 0.452827 0.137 Uiso 1 1 calc R U . . .
H18H H 0.469856 0.061645 0.426254 0.137 Uiso 1 1 calc R U . . .
H18I H 0.486921 0.058341 0.472683 0.137 Uiso 1 1 calc R U . . .
C190 C 0.7241(2) 0.3595(3) 0.95781(16) 0.115(3) Uani 1 1 d . . . . .
H19A H 0.736258 0.362175 0.986234 0.172 Uiso 1 1 calc R U . . .
H19B H 0.742791 0.364447 0.947468 0.172 Uiso 1 1 calc R U . . .
H19C H 0.713611 0.331613 0.950693 0.172 Uiso 1 1 calc R U . . .
C192 C 0.4584(2) 0.1445(3) 0.41907(18) 0.112(3) Uani 1 1 d . . . . .
H19D H 0.445568 0.169677 0.421575 0.168 Uiso 1 1 calc R U . . .
H19E H 0.443272 0.131520 0.393842 0.168 Uiso 1 1 calc R U . . .
H19F H 0.483433 0.151702 0.420828 0.168 Uiso 1 1 calc R U . . .
C194 C 0.69318(19) 0.3902(3) 0.94126(16) 0.104(3) Uani 1 1 d . . . . .
C196 C 0.7218(3) 0.2428(3) 0.9217(2) 0.120(3) Uani 1 1 d . . . . .
H19G H 0.707721 0.221157 0.927970 0.180 Uiso 1 1 calc R U . . .
H19H H 0.703937 0.263123 0.904283 0.180 Uiso 1 1 calc R U . . .
H19I H 0.739170 0.256498 0.945682 0.180 Uiso 1 1 calc R U . . .
C198 C 0.7694(2) 0.1903(3) 0.9284(2) 0.137(4) Uani 1 1 d . . . . .
H19J H 0.783786 0.202087 0.954397 0.206 Uiso 1 1 calc R U . . .
H19K H 0.786993 0.179730 0.918349 0.206 Uiso 1 1 calc R U . . .
H19L H 0.753539 0.167563 0.930117 0.206 Uiso 1 1 calc R U . . .
C200 C 0.7686(2) 0.2561(3) 0.89496(18) 0.124(3) Uani 1 1 d . . . . .
H20A H 0.752817 0.280014 0.882056 0.186 Uiso 1 1 calc R U . . .
H20B H 0.780147 0.245008 0.878543 0.186 Uiso 1 1 calc R U . . .
H20C H 0.788603 0.264661 0.920111 0.186 Uiso 1 1 calc R U . . .
C202 C 0.82370(19) 0.1477(3) 0.7496(3) 0.126(3) Uani 1 1 d . . . . .
H20D H 0.850405 0.152349 0.755511 0.189 Uiso 1 1 calc R U . . .
H20E H 0.812463 0.128758 0.727497 0.189 Uiso 1 1 calc R U . . .
H20F H 0.821837 0.135659 0.772411 0.189 Uiso 1 1 calc R U . . .
C204 C 0.62731(19) 0.0525(2) 0.68440(19) 0.0908(19) Uani 1 1 d . . . . .
C206 C 0.81317(18) 0.3796(4) 0.85057(18) 0.129(4) Uani 1 1 d . . . . .
C208 C 0.5263(2) 0.0411(2) 0.57742(19) 0.094(2) Uani 1 1 d . . . . .
H208 H 0.538487 0.014860 0.590780 0.113 Uiso 1 1 calc R U . . .
C13 C 0.5656(2) 0.5698(2) 0.69235(17) 0.106(3) Uani 1 1 d . . . . .
C105 C 0.6008(3) 0.3568(3) 0.46227(19) 0.122(3) Uani 1 1 d . . . . .
H10A H 0.626639 0.345790 0.474239 0.183 Uiso 1 1 calc R U . . .
H10B H 0.600921 0.385644 0.470127 0.183 Uiso 1 1 calc R U . . .
H10C H 0.590918 0.355198 0.433855 0.183 Uiso 1 1 calc R U . . .
C53 C 0.7036(2) 0.0240(2) 0.8690(3) 0.130(4) Uani 1 1 d . . . . .
C107 C 0.6520(2) 0.0146(2) 0.6864(2) 0.108(2) Uani 1 1 d . . . . .
H10D H 0.657054 0.013948 0.663290 0.161 Uiso 1 1 calc R U . . .
H10E H 0.638660 -0.010692 0.687485 0.161 Uiso 1 1 calc R U . . .
H10F H 0.676048 0.016421 0.709834 0.161 Uiso 1 1 calc R U . . .
C27 C 0.8119(2) 0.3682(3) 0.6337(3) 0.123(3) Uani 1 1 d . . . . .
H27A H 0.825738 0.353572 0.658326 0.184 Uiso 1 1 calc R U . . .
H27B H 0.805298 0.396002 0.638926 0.184 Uiso 1 1 calc R U . . .
H27C H 0.827744 0.370141 0.619562 0.184 Uiso 1 1 calc R U . . .
C109 C 0.7422(2) 0.1830(3) 0.5574(2) 0.115(3) Uani 1 1 d . . . . .
H10G H 0.733972 0.209949 0.562650 0.172 Uiso 1 1 calc R U . . .
H10H H 0.758407 0.186971 0.543794 0.172 Uiso 1 1 calc R U . . .
H10I H 0.756576 0.168526 0.582038 0.172 Uiso 1 1 calc R U . . .
C55 C 0.6761(2) 0.2801(3) 0.5512(2) 0.104(2) Uani 1 1 d . . . . .
C111 C 0.6887(3) 0.1792(3) 0.4924(2) 0.126(3) Uani 1 1 d . . . . .
H11A H 0.667140 0.162870 0.474478 0.189 Uiso 1 1 calc R U . . .
H11B H 0.707221 0.182433 0.481599 0.189 Uiso 1 1 calc R U . . .
H11C H 0.679790 0.206463 0.496113 0.189 Uiso 1 1 calc R U . . .
C7 C 0.5945(3) -0.1727(2) 0.7390(3) 0.137(4) Uani 1 1 d . . . . .
C113 C 0.7591(3) 0.3651(3) 0.5674(2) 0.133(3) Uani 1 1 d . . . . .
H11D H 0.778764 0.365825 0.557898 0.199 Uiso 1 1 calc R U . . .
H11E H 0.750873 0.393289 0.569216 0.199 Uiso 1 1 calc R U . . .
H11F H 0.737393 0.349006 0.549300 0.199 Uiso 1 1 calc R U . . .
C57 C 0.7172(3) 0.1146(3) 0.5249(3) 0.146(4) Uani 1 1 d . . . . .
H57A H 0.735865 0.103014 0.549468 0.219 Uiso 1 1 calc R U . . .
H57B H 0.728016 0.115383 0.505888 0.219 Uiso 1 1 calc R U . . .
H57C H 0.694423 0.097314 0.514858 0.219 Uiso 1 1 calc R U . . .
C115 C 0.5900(3) -0.1894(3) 0.7720(4) 0.166(5) Uani 1 1 d . . . E 1
H11G H 0.595157 -0.219134 0.773840 0.249 Uiso 1 1 calc R U . E 1
H11H H 0.564029 -0.184575 0.768643 0.249 Uiso 1 1 calc R U . E 1
H11I H 0.607816 -0.175715 0.795813 0.249 Uiso 1 1 calc R U . E 1
C29 C 0.5264(3) 0.4874(3) 0.5738(3) 0.125(3) Uani 1 1 d . . . . .
H29A H 0.502884 0.485396 0.576958 0.188 Uiso 1 1 calc R U . . .
H29B H 0.521657 0.502381 0.549702 0.188 Uiso 1 1 calc R U . . .
H29C H 0.545511 0.502252 0.596014 0.188 Uiso 1 1 calc R U . . .
C117 C 0.7425(2) 0.0136(3) 0.9008(3) 0.146(4) Uani 1 1 d . . . . .
C59 C 0.5369(3) 0.3540(3) 0.4511(2) 0.130(3) Uani 1 1 d . . . . .
H59A H 0.532085 0.356598 0.423729 0.195 Uiso 1 1 calc R U . . .
H59B H 0.536756 0.381430 0.461956 0.195 Uiso 1 1 calc R U . . .
H59C H 0.517066 0.336870 0.453146 0.195 Uiso 1 1 calc R U . . .
C119 C 0.5195(4) 0.6823(3) 0.6765(3) 0.160(5) Uani 1 1 d . . . . .
C15 C 0.5326(2) 0.54759(19) 0.67107(16) 0.099(2) Uani 1 1 d . . . . .
C121 C 0.8417(3) 0.3341(4) 0.8635(4) 0.106(5) Uani 0.613(19) 1 d . U P F 1
H12A H 0.827247 0.311181 0.867335 0.160 Uiso 0.613(19) 1 calc R U P F 1
H12B H 0.864474 0.339037 0.887659 0.160 Uiso 0.613(19) 1 calc R U P F 1
H12C H 0.849079 0.327100 0.842595 0.160 Uiso 0.613(19) 1 calc R U P F 1
C61 C 0.8263(6) 0.3554(10) 0.8868(6) 0.115(9) Uani 0.387(19) 1 d . U P F 2
H61A H 0.809050 0.359792 0.899113 0.173 Uiso 0.387(19) 1 calc R U P F 2
H61B H 0.851869 0.364294 0.904628 0.173 Uiso 0.387(19) 1 calc R U P F 2
H61C H 0.826675 0.325963 0.880854 0.173 Uiso 0.387(19) 1 calc R U P F 2
C123 C 0.8368(3) 0.3997(3) 0.8351(2) 0.134(3) Uani 1 1 d . U . . .
H12D H 0.845833 0.379216 0.821961 0.201 Uiso 1 1 calc R U . . .
H12E H 0.858595 0.412500 0.856393 0.201 Uiso 1 1 calc R U . . .
H12F H 0.822133 0.421002 0.816391 0.201 Uiso 1 1 calc R U . . .
C31 C 0.6664(2) 0.3872(3) 0.95789(18) 0.124(3) Uani 1 1 d . U . . .
H31A H 0.654132 0.360054 0.951955 0.186 Uiso 1 1 calc R U . . .
H31B H 0.647129 0.408870 0.946847 0.186 Uiso 1 1 calc R U . . .
H31C H 0.679580 0.390783 0.986182 0.186 Uiso 1 1 calc R U . . .
C125 C 0.500000 0.06957(19) 0.750000 0.0467(14) Uani 1 2 d S T P . .
C63 C 0.7671(3) 0.0513(3) 0.9175(4) 0.181(5) Uani 1 1 d . U . . .
H63A H 0.773743 0.063529 0.897625 0.271 Uiso 1 1 calc R U . . .
H63B H 0.790234 0.043211 0.940094 0.271 Uiso 1 1 calc R U . . .
H63C H 0.753147 0.071602 0.925460 0.271 Uiso 1 1 calc R U . . .
C19 C 0.500000 0.43815(18) 0.750000 0.0473(14) Uani 1 2 d S T P . .
C127 C 0.7394(3) -0.0080(4) 0.9354(3) 0.178(5) Uani 1 1 d . U . . .
H12G H 0.730830 0.011912 0.949389 0.268 Uiso 1 1 calc R U . . .
H12H H 0.764257 -0.018942 0.953146 0.268 Uiso 1 1 calc R U . . .
H12I H 0.721159 -0.030782 0.925850 0.268 Uiso 1 1 calc R U . . .
C129 C 0.5388(4) 0.6980(4) 0.6537(3) 0.183(5) Uani 1 1 d . U . . .
H12J H 0.532095 0.680997 0.630353 0.275 Uiso 1 1 calc R U . . .
H12K H 0.566312 0.696960 0.669464 0.275 Uiso 1 1 calc R U . . .
H12L H 0.531099 0.726691 0.646028 0.275 Uiso 1 1 calc R U . . .
C65 C 0.60526(11) 0.25625(15) 0.67275(11) 0.0503(10) Uani 1 1 d . . . . .
C131 C 0.63199(12) 0.25516(15) 0.65314(11) 0.0507(10) Uani 1 1 d . . . . .
C33 C 0.6319(3) 0.4603(3) 0.68432(19) 0.079(3) Uani 0.5 1 d D U P A 2
O133 O 0.7180(4) 0.4478(5) 0.7521(5) 0.173(6) Uani 0.5 1 d . . P B 1
C67 C 0.500000 0.4857(2) 0.750000 0.0570(17) Uani 1 2 d S T P . .
C135 C 0.6910(4) 0.4664(5) 0.7608(5) 0.099(4) Uani 0.5 1 d . U P B 1
C17 C 0.7052(3) 0.4759(5) 0.8054(4) 0.098(4) Uani 0.5 1 d . . P B 1
H17E H 0.710997 0.449842 0.819996 0.147 Uiso 0.5 1 calc R U P B 1
H17F H 0.685488 0.490725 0.809674 0.147 Uiso 0.5 1 calc R U P B 1
H17G H 0.728157 0.492915 0.814313 0.147 Uiso 0.5 1 calc R U P B 1
C137 C 0.4806(4) 0.6970(3) 0.6595(3) 0.186(6) Uani 1 1 d . U . . .
H13C H 0.480381 0.727242 0.658000 0.279 Uiso 1 1 calc R U . . .
H13D H 0.468020 0.688189 0.675730 0.279 Uiso 1 1 calc R U . . .
H13E H 0.467080 0.685474 0.633265 0.279 Uiso 1 1 calc R U . . .
C69 C 0.70820(12) 0.33141(16) 0.76348(12) 0.0556(11) Uani 1 1 d . . . . .
C139 C 0.6623(4) 0.4818(5) 0.6796(4) 0.103(5) Uani 0.5 1 d D . P A 2
H13F H 0.675752 0.462319 0.670173 0.155 Uiso 0.5 1 calc R U P A 2
H13G H 0.680003 0.493185 0.704723 0.155 Uiso 0.5 1 calc R U P A 2
H13H H 0.651722 0.504247 0.660738 0.155 Uiso 0.5 1 calc R U P A 2
C35 C 0.57074(15) 0.32061(16) 0.57189(12) 0.0626(12) Uani 1 1 d . . . . .
C141 C 0.3834(3) 0.3221(3) 0.4653(2) 0.159(5) Uani 1 1 d . . . . .
H14E H 0.378446 0.343235 0.481009 0.239 Uiso 1 1 calc R U . . .
H14F H 0.359355 0.310397 0.446578 0.239 Uiso 1 1 calc R U . . .
H14G H 0.396836 0.334571 0.451306 0.239 Uiso 1 1 calc R U . . .
C71 C 0.59145(13) -0.03952(16) 0.73607(16) 0.0660(13) Uani 1 1 d . . . . .
C143 C 0.4188(3) 0.2522(4) 0.4760(3) 0.188(6) Uani 1 1 d . U . . .
H14H H 0.438944 0.259957 0.468431 0.282 Uiso 1 1 calc R U . . .
H14I H 0.396972 0.241640 0.453242 0.282 Uiso 1 1 calc R U . . .
H14J H 0.428135 0.230608 0.496066 0.282 Uiso 1 1 calc R U . . .
C9 C 0.5621(3) 0.6126(2) 0.6920(2) 0.141(4) Uani 1 1 d . . . . .
H9 H 0.584382 0.629074 0.703269 0.169 Uiso 1 1 calc R U . . .
C145 C 0.60346(14) 0.49037(17) 0.80557(13) 0.0666(13) Uani 1 1 d . . . . .
C73 C 0.42535(13) 0.44293(16) 0.55381(13) 0.0616(12) Uani 1 1 d . . . . .
H73 H 0.416237 0.421485 0.534963 0.074 Uiso 1 1 calc R U . . .
C147 C 0.5251(3) 0.6331(3) 0.6748(3) 0.132(3) Uani 1 1 d . U . . .
C37 C 0.43940(13) 0.08775(18) 0.62087(13) 0.0654(13) Uani 1 1 d . . . . .
C75 C 0.3803(3) 0.2665(3) 0.5057(3) 0.156(5) Uani 1 1 d . . . . .
H75A H 0.394708 0.246994 0.526555 0.234 Uiso 1 1 calc R U . . .
H75B H 0.360724 0.251572 0.484000 0.234 Uiso 1 1 calc R U . . .
H75C H 0.368301 0.287197 0.515698 0.234 Uiso 1 1 calc R U . . .
C149 C 0.66861(14) 0.15092(15) 0.83088(13) 0.0601(12) Uani 1 1 d . . . . .
C151 C 0.67699(13) 0.33414(18) 0.80953(12) 0.0609(12) Uani 1 1 d . . . . .
H15A H 0.654127 0.330347 0.784729 0.073 Uiso 1 1 calc R U . . .
H15B H 0.682127 0.307390 0.823515 0.073 Uiso 1 1 calc R U . . .
C153 C 0.66785(16) 0.16325(17) 0.79557(14) 0.0676(13) Uani 1 1 d . . . . .
C77 C 0.59767(14) 0.34868(16) 0.59547(12) 0.0607(12) Uani 1 1 d . . . . .
C155 C 0.71437(16) 0.37260(18) 0.60999(15) 0.0697(14) Uani 1 1 d . . . . .
H155 H 0.707690 0.384064 0.584885 0.084 Uiso 1 1 calc R U . . .
C157 C 0.61203(16) -0.03424(17) 0.80903(17) 0.0794(17) Uani 1 1 d . . . . .
H15C H 0.587420 -0.022824 0.806057 0.095 Uiso 1 1 calc R U . . .
H15D H 0.619977 -0.054517 0.830593 0.095 Uiso 1 1 calc R U . . .
C159 C 0.4199(2) -0.0827(3) 0.5914(3) 0.138(3) Uani 1 1 d D U . . .
C79 C 0.62034(15) 0.16796(19) 0.55436(13) 0.0689(14) Uani 1 1 d . . . . .
C215 C 0.3452(4) 0.1132(8) 0.4933(3) 0.104(7) Uani 0.57(3) 1 d . U P D 1
H21A H 0.318498 0.113908 0.474456 0.156 Uiso 0.57(3) 1 calc R U P D 1
H21B H 0.356699 0.087280 0.490375 0.156 Uiso 0.57(3) 1 calc R U P D 1
H21C H 0.358606 0.136608 0.488582 0.156 Uiso 0.57(3) 1 calc R U P D 1
C161 C 0.64169(16) 0.11811(16) 0.83175(14) 0.0664(13) Uani 1 1 d . . . . .
H16G H 0.617897 0.120465 0.807635 0.080 Uiso 1 1 calc R U . . .
H16H H 0.635482 0.123906 0.853947 0.080 Uiso 1 1 calc R U . . .
C81 C 0.3400(4) 0.1470(10) 0.4981(5) 0.099(8) Uani 0.43(3) 1 d . U P D 2
H81A H 0.357318 0.141797 0.486019 0.148 Uiso 0.43(3) 1 calc R U P D 2
H81B H 0.344065 0.175108 0.508795 0.148 Uiso 0.43(3) 1 calc R U P D 2
H81C H 0.313781 0.144184 0.478466 0.148 Uiso 0.43(3) 1 calc R U P D 2
C163 C 0.3233(4) 0.0884(6) 0.5426(4) 0.081(5) Uani 0.489(17) 1 d . . P D 1
H16I H 0.298144 0.085910 0.520847 0.122 Uiso 0.489(17) 1 calc R U P D 1
H16J H 0.320922 0.100460 0.565114 0.122 Uiso 0.489(17) 1 calc R U P D 1
H16K H 0.334945 0.060989 0.549485 0.122 Uiso 0.489(17) 1 calc R U P D 1
C41 C 0.47383(15) 0.1458(2) 0.51859(14) 0.0751(15) Uani 1 1 d . . . . .
H41 H 0.448900 0.137182 0.513537 0.090 Uiso 1 1 calc R U . . .
C165 C 0.3439(4) 0.0683(6) 0.5080(5) 0.117(6) Uani 0.511(17) 1 d . U P D 2
H16L H 0.317565 0.063880 0.489079 0.176 Uiso 0.511(17) 1 calc R U P D 2
H16M H 0.351478 0.046162 0.527532 0.176 Uiso 0.511(17) 1 calc R U P D 2
H16N H 0.360409 0.068008 0.494588 0.176 Uiso 0.511(17) 1 calc R U P D 2
C167 C 0.8128(4) 0.3898(5) 0.8864(3) 0.096(5) Uani 0.564(18) 1 d . U P F 1
H16O H 0.792242 0.409443 0.882000 0.143 Uiso 0.564(18) 1 calc R U P F 1
H16P H 0.837088 0.402476 0.903539 0.143 Uiso 0.564(18) 1 calc R U P F 1
H16Q H 0.808891 0.364770 0.898707 0.143 Uiso 0.564(18) 1 calc R U P F 1
C83 C 0.43218(16) 0.33806(18) 0.54951(15) 0.0749(15) Uani 1 1 d . . . . .
H83 H 0.406741 0.346802 0.541681 0.090 Uiso 1 1 calc R U . . .
C21 C 0.8026(5) 0.4311(8) 0.8599(7) 0.131(9) Uani 0.436(18) 1 d . U P F 2
H21D H 0.799611 0.448904 0.837883 0.197 Uiso 0.436(18) 1 calc R U P F 2
H21E H 0.823366 0.441515 0.883652 0.197 Uiso 0.436(18) 1 calc R U P F 2
H21F H 0.779059 0.431070 0.863185 0.197 Uiso 0.436(18) 1 calc R U P F 2
C85 C 0.76039(15) 0.1811(2) 0.72692(16) 0.0739(15) Uani 1 1 d . . . . .
C169 C 0.5404(5) 0.6954(4) 0.7206(3) 0.232(9) Uani 1 1 d . . . . .
H16R H 0.564854 0.708639 0.726805 0.348 Uiso 1 1 d R U . . .
H16S H 0.544364 0.669559 0.735245 0.348 Uiso 1 1 d R U . . .
H16T H 0.524474 0.713999 0.727705 0.348 Uiso 1 1 d R U . . .
C43 C 0.47696(16) 0.29459(18) 0.54044(14) 0.0757(16) Uani 1 1 d . . . . .
H43 H 0.482547 0.273167 0.526606 0.091 Uiso 1 1 calc R U . . .
C171 C 0.6394(8) 0.6325(6) 0.8426(6) 0.159(9) Uani 0.54(2) 1 d D U P C 1
H17H H 0.656458 0.645723 0.833116 0.238 Uiso 0.54(2) 1 calc R U P C 1
H17I H 0.639120 0.648532 0.864341 0.238 Uiso 0.54(2) 1 calc R U P C 1
H17J H 0.613731 0.631441 0.821456 0.238 Uiso 0.54(2) 1 calc R U P C 1
C173 C 0.6737(8) 0.6218(8) 0.8517(6) 0.132(9) Uani 0.46(2) 1 d D U P C 2
H17K H 0.672806 0.620852 0.825524 0.197 Uiso 0.46(2) 1 calc R U P C 2
H17L H 0.699896 0.618433 0.871152 0.197 Uiso 0.46(2) 1 calc R U P C 2
H17M H 0.663815 0.648389 0.855552 0.197 Uiso 0.46(2) 1 calc R U P C 2
C175 C 0.6955(4) 0.5923(7) 0.8600(6) 0.125(7) Uani 0.54(2) 1 d D U P C 1
H17N H 0.695687 0.586532 0.834775 0.188 Uiso 0.54(2) 1 calc R U P C 1
H17O H 0.710593 0.571341 0.878950 0.188 Uiso 0.54(2) 1 calc R U P C 1
H17P H 0.706399 0.619695 0.869115 0.188 Uiso 0.54(2) 1 calc R U P C 1
C87 C 0.68376(15) 0.11471(18) 0.64980(14) 0.0679(13) Uani 1 1 d . . . . .
H87A H 0.702395 0.092560 0.653145 0.081 Uiso 1 1 calc R U . . .
H87B H 0.661833 0.101805 0.652131 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6409(6) 0.5871(7) 0.8948(5) 0.114(6) Uani 0.54(2) 1 d D U P C 1
H11J H 0.649354 0.612078 0.910906 0.171 Uiso 0.54(2) 1 calc R U P C 1
H11K H 0.653485 0.562888 0.910455 0.171 Uiso 0.54(2) 1 calc R U P C 1
H11L H 0.613403 0.584236 0.885259 0.171 Uiso 0.54(2) 1 calc R U P C 1
C177 C 0.65554(15) 0.07415(16) 0.83523(14) 0.0705(14) Uani 1 1 d . . . . .
C89 C 0.6131(7) 0.6244(8) 0.8468(8) 0.176(11) Uani 0.46(2) 1 d D U P C 2
H89A H 0.622364 0.650949 0.859925 0.263 Uiso 0.46(2) 1 calc R U P C 2
H89B H 0.596465 0.611578 0.856995 0.263 Uiso 0.46(2) 1 calc R U P C 2
H89C H 0.598934 0.629069 0.818744 0.263 Uiso 0.46(2) 1 calc R U P C 2
C179 C 0.6375(5) -0.1838(4) 0.7512(5) 0.206(6) Uani 1 1 d . U . . .
H17Q H 0.651439 -0.182887 0.779583 0.309 Uiso 1 1 calc R U . . .
H17R H 0.648473 -0.163697 0.739552 0.309 Uiso 1 1 calc R U . . .
H17S H 0.639316 -0.211576 0.741837 0.309 Uiso 1 1 calc R U . . .
C45 C 0.56592(19) 0.31534(18) 0.53335(14) 0.0791(17) Uani 1 1 d . . . . .
H45 H 0.547309 0.296431 0.516975 0.095 Uiso 1 1 calc R U . . .
C181 C 0.60436(17) -0.10177(19) 0.7724(2) 0.093(2) Uani 1 1 d . . . . .
H181 H 0.613467 -0.115644 0.796723 0.112 Uiso 1 1 calc R U . . .
C91 C 0.7606(2) -0.0147(3) 0.8844(4) 0.168(5) Uani 1 1 d . U . . .
H91A H 0.746863 -0.041035 0.878189 0.251 Uiso 1 1 calc R U . . .
H91B H 0.786868 -0.019534 0.903385 0.251 Uiso 1 1 calc R U . . .
H91C H 0.760455 -0.002764 0.860652 0.251 Uiso 1 1 calc R U . . .
C183 C 0.77536(19) 0.3442(2) 0.60877(17) 0.0831(17) Uani 1 1 d . . . . .
C185 C 0.4963(2) 0.56584(19) 0.65287(16) 0.109(3) Uani 1 1 d . . . . .
C23 C 0.46278(18) 0.1144(2) 0.45186(16) 0.0839(17) Uani 1 1 d . . . . .
C187 C 0.4935(3) 0.6087(2) 0.6545(2) 0.123(3) Uani 1 1 d . U . . .
H187 H 0.469388 0.621471 0.641416 0.148 Uiso 1 1 calc R U . . .
C93 C 0.60746(19) 0.5367(2) 0.75724(16) 0.0845(18) Uani 1 1 d . . . . .
C47 C 0.59134(19) -0.12536(19) 0.7380(2) 0.096(2) Uani 1 1 d . . . . .
C189 C 0.5827(5) -0.1936(4) 0.6999(4) 0.118(6) Uani 0.560(15) 1 d . . P E 1
H18J H 0.591318 -0.222373 0.703809 0.177 Uiso 0.560(15) 1 calc R U P E 1
H18K H 0.594121 -0.179019 0.684925 0.177 Uiso 0.560(15) 1 calc R U P E 1
H18L H 0.555043 -0.192815 0.685584 0.177 Uiso 0.560(15) 1 calc R U P E 1
C95 C 0.5445(4) -0.1867(5) 0.7165(6) 0.113(8) Uani 0.440(15) 1 d . . P E 2
H95A H 0.535501 -0.187619 0.688199 0.169 Uiso 0.440(15) 1 calc R U P E 2
H95B H 0.529985 -0.166031 0.723325 0.169 Uiso 0.440(15) 1 calc R U P E 2
H95C H 0.541225 -0.213882 0.726014 0.169 Uiso 0.440(15) 1 calc R U P E 2
C191 C 0.6524(3) 0.5911(3) 0.8555(3) 0.138(3) Uani 1 1 d D U . . .
C112 C 0.3813(2) 0.4581(2) 0.47230(17) 0.107(3) Uani 1 1 d . . . . .
H11M H 0.403806 0.442823 0.474407 0.161 Uiso 1 1 calc R U . . .
H11N H 0.366719 0.466985 0.445295 0.161 Uiso 1 1 calc R U . . .
H11O H 0.365590 0.440121 0.480155 0.161 Uiso 1 1 calc R U . . .
C193 C 0.5728(2) 0.2872(2) 0.46239(16) 0.094(2) Uani 1 1 d . . . . .
H19M H 0.595712 0.271958 0.479209 0.141 Uiso 1 1 calc R U . . .
H19N H 0.569249 0.285223 0.435286 0.141 Uiso 1 1 calc R U . . .
H19O H 0.550822 0.275211 0.464716 0.141 Uiso 1 1 calc R U . . .
C97 C 0.4157(2) 0.5246(2) 0.48557(18) 0.100(2) Uani 1 1 d . . . . .
H97A H 0.421491 0.549756 0.501470 0.151 Uiso 1 1 calc R U . . .
H97B H 0.400809 0.531837 0.458135 0.151 Uiso 1 1 calc R U . . .
H97C H 0.439396 0.511329 0.488680 0.151 Uiso 1 1 calc R U . . .
C195 C 0.35722(18) 0.5188(2) 0.49593(19) 0.097(2) Uani 1 1 d . . . . .
H19P H 0.342896 0.500851 0.505583 0.145 Uiso 1 1 calc R U . . .
H19Q H 0.341300 0.526272 0.468775 0.145 Uiso 1 1 calc R U . . .
H19R H 0.364883 0.543927 0.511831 0.145 Uiso 1 1 calc R U . . .
C49 C 0.34766(17) 0.1158(3) 0.53090(17) 0.101(2) Uani 1 1 d . . . . .
C197 C 0.6301(3) 0.5593(2) 0.82514(19) 0.113(3) Uani 1 1 d . . . . .
C99 C 0.6231(2) 0.5665(2) 0.78678(19) 0.112(3) Uani 1 1 d . . . . .
H99 H 0.629214 0.592848 0.780045 0.135 Uiso 1 1 calc R U . . .
C199 C 0.5770(3) 0.3328(3) 0.47486(19) 0.125(3) Uani 1 1 d . . . . .
C25 C 0.6704(2) 0.2710(3) 0.5852(2) 0.103(2) Uani 1 1 d . . . . .
H25A H 0.643160 0.270355 0.578315 0.154 Uiso 1 1 calc R U . . .
H25B H 0.682497 0.292391 0.604924 0.154 Uiso 1 1 calc R U . . .
H25C H 0.681555 0.244048 0.595619 0.154 Uiso 1 1 calc R U . . .
C201 C 0.5492(2) 0.0569(3) 0.5579(2) 0.120(3) Uani 1 1 d . . . . .
H20G H 0.550181 0.036093 0.539695 0.181 Uiso 1 1 calc R U . . .
H20H H 0.574896 0.062946 0.577477 0.181 Uiso 1 1 calc R U . . .
H20I H 0.537598 0.082285 0.543681 0.181 Uiso 1 1 calc R U . . .
C101 C 0.4247(2) 0.1018(3) 0.45055(19) 0.109(2) Uani 1 1 d . . . . .
H10J H 0.428772 0.085867 0.473982 0.164 Uiso 1 1 calc R U . . .
H10K H 0.410915 0.084721 0.427423 0.164 Uiso 1 1 calc R U . . .
H10L H 0.409785 0.126543 0.449400 0.164 Uiso 1 1 calc R U . . .
C203 C 0.6778(2) -0.0076(2) 0.8496(3) 0.140(4) Uani 1 1 d . . . . .
H203 H 0.685825 -0.035571 0.854689 0.167 Uiso 1 1 calc R U . . .
C51 C 0.7836(3) 0.3009(3) 0.6073(3) 0.124(3) Uani 1 1 d . . . . .
H51A H 0.794206 0.296764 0.588369 0.186 Uiso 1 1 calc R U . . .
H51B H 0.760191 0.284848 0.599350 0.186 Uiso 1 1 calc R U . . .
H51C H 0.801934 0.291779 0.633057 0.186 Uiso 1 1 calc R U . . .
C205 C 0.8071(2) 0.2094(3) 0.7043(2) 0.106(2) Uani 1 1 d . . . . .
H20J H 0.792650 0.235261 0.696962 0.160 Uiso 1 1 calc R U . . .
H20K H 0.797735 0.190412 0.682065 0.160 Uiso 1 1 calc R U . . .
H20L H 0.833982 0.215293 0.711844 0.160 Uiso 1 1 calc R U . . .
C103 C 0.7139(3) 0.4334(4) 0.9555(3) 0.178(5) Uani 1 1 d . . . . .
H10M H 0.724271 0.434969 0.983996 0.266 Uiso 1 1 calc R U . . .
H10N H 0.695692 0.455837 0.943975 0.266 Uiso 1 1 calc R U . . .
H10O H 0.734528 0.435890 0.947482 0.266 Uiso 1 1 calc R U . . .
C207 C 0.5119(3) 0.4233(4) 0.5324(3) 0.167(5) Uani 1 1 d . . . . .
H20M H 0.524715 0.398039 0.530158 0.250 Uiso 1 1 calc R U . . .
H20N H 0.506423 0.440821 0.509526 0.250 Uiso 1 1 calc R U . . .
H20O H 0.488171 0.416025 0.533766 0.250 Uiso 1 1 calc R U . . .
O37 O 0.5722(2) 0.3716(3) 0.7491(2) 0.087(2) Uani 0.5 1 d . . P B 2
C209 C 0.5285(5) 0.3244(5) 0.7037(4) 0.110(4) Uani 0.5 1 d D U P B 2
H20P H 0.509286 0.344964 0.688745 0.164 Uiso 0.5 1 d R U P . .
H20Q H 0.516106 0.298024 0.703485 0.164 Uiso 0.5 1 d R U P . .
H20R H 0.546226 0.320764 0.691866 0.164 Uiso 0.5 1 d R U P . .
C210 C 0.5501(5) 0.3383(5) 0.7430(4) 0.115(4) Uani 0.5 1 d D U P B 2
C212 C 0.5254(5) 0.1844(6) 0.7051(5) 0.123(4) Uani 0.5 1 d D U P . .
H21G H 0.507071 0.186201 0.716322 0.185 Uiso 0.5 1 calc R U P . .
H21H H 0.525882 0.156065 0.696125 0.185 Uiso 0.5 1 calc R U P . .
H21I H 0.518060 0.203451 0.683018 0.185 Uiso 0.5 1 calc R U P . .
C214 C 0.5799(6) 0.2373(5) 0.7570(6) 0.134(5) Uani 0.5 1 d D U P . .
H21J H 0.587640 0.254990 0.740767 0.201 Uiso 0.5 1 calc R U P . .
H21K H 0.601786 0.231756 0.781776 0.201 Uiso 0.5 1 calc R U P . .
H21L H 0.560135 0.251228 0.762007 0.201 Uiso 0.5 1 calc R U P . .
C211 C 0.5438(6) 0.3317(6) 0.7807(5) 0.141(5) Uani 0.5 1 d D U P B 2
H21M H 0.567503 0.337449 0.803697 0.212 Uiso 0.5 1 calc R U P B 2
H21N H 0.536116 0.303079 0.781675 0.212 Uiso 0.5 1 calc R U P B 2
H21O H 0.524017 0.350527 0.780303 0.212 Uiso 0.5 1 calc R U P B 2
C213 C 0.5642(6) 0.1957(6) 0.7355(6) 0.139(4) Uani 0.5 1 d D U P . .
C2 C 0.3896(4) -0.0906(6) 0.6015(5) 0.095(4) Uani 0.522(11) 1 d D U P G 1
H2A H 0.373122 -0.112013 0.584284 0.142 Uiso 0.522(11) 1 calc R U P G 1
H2B H 0.375025 -0.065232 0.598701 0.142 Uiso 0.522(11) 1 calc R U P G 1
H2C H 0.399748 -0.100189 0.628567 0.142 Uiso 0.522(11) 1 calc R U P G 1
C6 C 0.4414(7) -0.1284(6) 0.5896(6) 0.119(6) Uani 0.522(11) 1 d D U P G 1
H6A H 0.456611 -0.138321 0.616171 0.178 Uiso 0.522(11) 1 calc R U P G 1
H6B H 0.457901 -0.123915 0.576459 0.178 Uiso 0.522(11) 1 calc R U P G 1
H6C H 0.422082 -0.148986 0.575242 0.178 Uiso 0.522(11) 1 calc R U P G 1
C4 C 0.4089(5) -0.0730(5) 0.5495(3) 0.117(5) Uani 0.522(11) 1 d D U P G 1
H4A H 0.388892 -0.092095 0.533109 0.175 Uiso 0.522(11) 1 calc R U P G 1
H4B H 0.430970 -0.076080 0.543851 0.175 Uiso 0.522(11) 1 calc R U P G 1
H4C H 0.399472 -0.044567 0.544071 0.175 Uiso 0.522(11) 1 calc R U P G 1
C1 C 0.4241(6) -0.1154(5) 0.6292(6) 0.135(6) Uani 0.478(11) 1 d D U P G 2
H1A H 0.403754 -0.135992 0.619678 0.202 Uiso 0.478(11) 1 calc R U P G 2
H1B H 0.422250 -0.099221 0.650143 0.202 Uiso 0.478(11) 1 calc R U P G 2
H1C H 0.448693 -0.129424 0.639200 0.202 Uiso 0.478(11) 1 calc R U P G 2
C3 C 0.3810(4) -0.0654(7) 0.5828(7) 0.122(6) Uani 0.478(11) 1 d D U P G 2
H3A H 0.361862 -0.087005 0.571309 0.183 Uiso 0.478(11) 1 calc R U P G 2
H3B H 0.375430 -0.042260 0.564477 0.183 Uiso 0.478(11) 1 calc R U P G 2
H3C H 0.380620 -0.055590 0.607037 0.183 Uiso 0.478(11) 1 calc R U P G 2
C5 C 0.4328(7) -0.1159(6) 0.5751(6) 0.119(6) Uani 0.478(11) 1 d D U P G 2
H5A H 0.414760 -0.138924 0.568427 0.178 Uiso 0.478(11) 1 calc R U P G 2
H5B H 0.457718 -0.125245 0.594095 0.178 Uiso 0.478(11) 1 calc R U P G 2
H5C H 0.434641 -0.106247 0.551497 0.178 Uiso 0.478(11) 1 calc R U P G 2
O29A O 0.6353(5) 0.4082(4) 0.7814(3) 0.062(5) Uani 0.40(2) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti2 3.1723(14) . ?
Ti1 O8 2.099(3) . ?
Ti1 O32 1.858(4) . ?
Ti1 O9 2.098(3) . ?
Ti1 O5 2.109(4) . ?
Ti1 O21 1.826(3) . ?
Ti1 O23 1.782(3) . ?
Ti2 Ti3 3.0656(12) . ?
Ti2 O26 1.920(3) . ?
Ti2 O32 2.062(3) . ?
Ti2 O9 2.003(4) . ?
Ti2 O29 1.727(7) . ?
Ti2 O15 1.652(7) . ?
Ti2 O31 1.918(8) . ?
Ti2 C33 2.714(7) . ?
Ti2 O37 2.342(9) . ?
Ti2 O29A 1.752(11) . ?
Ti3 Ti4 3.1938(13) . ?
Ti3 O26 2.077(3) . ?
Ti3 O30 1.997(3) . ?
Ti3 O32 1.932(3) . ?
Ti3 O13 1.850(5) . ?
Ti3 O7 2.232(6) . ?
Ti3 O33 1.770(4) . ?
Ti4 O10 1.827(3) . ?
Ti4 O16 2.111(3) . ?
Ti4 O20 2.096(3) . ?
Ti4 O26 1.865(3) . ?
Ti4 O28 1.796(3) . ?
Ti4 O30 2.116(3) . ?
Ti5 Ti6 3.1356(11) . ?
Ti5 O4 2.109(3) . ?
Ti5 O6 1.879(3) . ?
Ti5 O18 2.103(3) . ?
Ti5 O22 2.087(3) . ?
Ti5 O24 1.829(3) . ?
Ti5 O19 1.779(3) . ?
Ti6 Ti7 3.0700(11) . ?
Ti6 O6 2.023(3) . ?
Ti6 O12 1.907(3) . ?
Ti6 O18 1.999(3) . ?
Ti6 O25 1.727(4) . ?
Ti6 O27 2.122(5) . ?
Ti6 O38 1.879(5) . ?
Ti7 Ti8 3.1953(11) . ?
Ti7 O6 1.948(3) . ?
Ti7 O12 2.095(3) . ?
Ti7 O14 1.988(3) . ?
Ti7 O11 1.834(3) . ?
Ti7 O3 1.758(4) . ?
Ti7 O35 2.197(4) . ?
Ti8 O1 2.097(3) . ?
Ti8 O12 1.870(3) . ?
Ti8 O14 2.110(3) . ?
Ti8 O34 1.799(3) . ?
Ti8 O36 1.826(3) . ?
Ti8 O2 2.102(3) . ?
O1 C108 1.268(4) . ?
O4 C131 1.246(6) . ?
O8 C19 1.254(4) . ?
O10 C69 1.376(5) . ?
O14 C22 1.403(5) . ?
O16 C131 1.258(5) . ?
O18 C8 1.392(5) . ?
O20 C65 1.258(5) . ?
O22 C65 1.252(5) . ?
O24 C18 1.362(5) . ?
O28 C40 1.368(6) . ?
O30 C77 1.391(5) . ?
O34 C71 1.366(6) . ?
O36 C50 1.366(6) . ?
O9 C68 1.390(6) . ?
O19 C46 1.350(6) . ?
O5 C67 1.248(4) . ?
O21 C28 1.369(5) . ?
O11 C30 1.391(5) . ?
O23 C15 1.372(7) . ?
O3 C208 1.446(7) . ?
O25 C153 1.343(6) . ?
O13 C39 1.383(10) . ?
O27 C213 1.28(2) . ?
O7 C33 1.356(8) . ?
O29 C134 1.463(8) . ?
O15 C33 1.390(8) . ?
O31 C135 1.456(16) . ?
O2 C125 1.253(4) . ?
O33 C124 1.422(6) . ?
O38 C204 1.281(7) . ?
O35 C204 1.222(7) . ?
N1 C55 1.158(9) . ?
C108 C125 1.527(9) . ?
C39 H39 1.0000 . ?
C39 C29 1.371(13) . ?
C39 C207 1.642(16) . ?
C60 C14 1.381(6) . ?
C60 C26 1.519(6) . ?
C60 C153 1.404(7) . ?
C8 C10 1.385(7) . ?
C8 C66 1.412(7) . ?
C10 C26 1.508(7) . ?
C10 C54 1.386(7) . ?
C12 C28 1.374(7) . ?
C12 C48 1.526(7) . ?
C12 C73 1.395(6) . ?
C14 H14 0.9500 . ?
C14 C42 1.391(7) . ?
C16 C88 1.376(7) . ?
C16 C69 1.405(6) . ?
C16 C151 1.521(7) . ?
C18 C20 1.404(7) . ?
C18 C92 1.403(7) . ?
C20 C34 1.507(7) . ?
C20 C41 1.407(7) . ?
C22 C52 1.394(7) . ?
C22 C128 1.388(8) . ?
C24 C38 1.518(7) . ?
C24 C124 1.392(8) . ?
C24 C43 1.391(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C84 1.422(7) . ?
C30 C98 1.397(8) . ?
C30 C37 1.406(8) . ?
C32 C40 1.398(8) . ?
C32 C70 1.388(7) . ?
C32 C94 1.516(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C98 1.497(8) . ?
C36 H36 0.9500 . ?
C36 C42 1.400(7) . ?
C36 C149 1.385(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C35 1.517(7) . ?
C40 C86 1.388(7) . ?
C42 C138 1.535(7) . ?
C44 C102 1.399(6) . ?
C44 C134 1.397(8) . ?
C44 C151 1.509(7) . ?
C46 C90 1.403(7) . ?
C46 C79 1.390(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C78 1.502(8) . ?
C50 C152 1.388(8) . ?
C50 C177 1.395(7) . ?
C52 C82 1.498(8) . ?
C52 C132 1.407(7) . ?
C54 H54 0.9500 . ?
C54 C85 1.393(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C191 1.535(17) . ?
C58 C100 1.387(8) . ?
C58 C110 1.552(6) . ?
C58 C73 1.374(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C74 1.508(7) . ?
C62 C145 1.517(8) . ?
C64 C94 1.533(7) . ?
C64 C114 1.376(7) . ?
C64 C69 1.394(7) . ?
C66 C122 1.392(7) . ?
C66 C87 1.513(7) . ?
C68 C145 1.392(7) . ?
C68 C93 1.382(8) . ?
C70 H70 0.9500 . ?
C70 C104 1.409(7) . ?
C72 C71 1.379(8) . ?
C72 C157 1.530(9) . ?
C72 C181 1.395(8) . ?
C74 C76 1.385(7) . ?
C74 C134 1.413(8) . ?
C76 H76 0.9500 . ?
C76 C116 1.391(8) . ?
C78 C124 1.381(8) . ?
C78 C83 1.407(7) . ?
C80 H80 0.9500 . ?
C80 C106 1.401(9) . ?
C80 C37 1.385(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C37 1.487(8) . ?
C84 C100 1.400(7) . ?
C84 C170 1.510(8) . ?
C86 C144 1.504(8) . ?
C86 C155 1.384(8) . ?
C88 H88 0.9500 . ?
C88 C126 1.384(7) . ?
C90 C120 1.399(8) . ?
C90 C87 1.506(7) . ?
C92 C130 1.508(8) . ?
C92 C150 1.413(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C96 C142 1.501(8) . ?
C96 C158 1.387(9) . ?
C96 C71 1.410(7) . ?
C98 C146 1.402(7) . ?
C100 H100 0.9500 . ?
C102 H102 0.9500 . ?
C102 C116 1.374(8) . ?
C104 C155 1.392(8) . ?
C104 C183 1.534(8) . ?
C106 C146 1.379(9) . ?
C106 C49 1.541(7) . ?
C110 C112 1.506(9) . ?
C110 C97 1.504(10) . ?
C110 C195 1.569(10) . ?
C114 H114 0.9500 . ?
C114 C126 1.398(8) . ?
C116 C194 1.536(7) . ?
C118 C144 1.505(7) . ?
C118 C168 1.401(7) . ?
C118 C77 1.402(8) . ?
C120 H120 0.9500 . ?
C120 C148 1.432(8) . ?
C122 H122 0.9500 . ?
C122 C85 1.405(8) . ?
C126 C206 1.532(8) . ?
C128 C142 1.543(8) . ?
C128 C160 1.391(7) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C79 1.517(8) . ?
C132 H132 0.9500 . ?
C132 C172 1.383(10) . ?
C134 O29A 1.313(10) . ?
C136 H136 0.9500 . ?
C136 C148 1.361(8) . ?
C136 C79 1.404(8) . ?
C138 C196 1.539(11) . ?
C138 C198 1.513(10) . ?
C138 C200 1.506(9) . ?
C140 C186 1.554(8) . ?
C140 C83 1.381(9) . ?
C140 C43 1.395(8) . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C144 H14C 0.9900 . ?
C144 H14D 0.9900 . ?
C146 H146 0.9500 . ?
C148 C166 1.538(9) . ?
C150 H150 0.9500 . ?
C150 C154 1.422(9) . ?
C152 C157 1.514(7) . ?
C152 C203 1.406(8) . ?
C154 C41 1.363(8) . ?
C154 C23 1.580(8) . ?
C156 H156 0.9500 . ?
C156 C145 1.398(7) . ?
C156 C197 1.380(10) . ?
C158 H158 0.9500 . ?
C158 C47 1.391(10) . ?
C160 H160 0.9500 . ?
C160 C172 1.398(9) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 C49 1.676(16) . ?
C164 H16D 0.9800 . ?
C164 H16E 0.9800 . ?
C164 H16F 0.9800 . ?
C164 C49 1.407(18) . ?
C166 C109 1.546(11) . ?
C166 C111 1.529(10) . ?
C166 C57 1.478(12) . ?
C168 H168 0.9500 . ?
C168 C184 1.398(9) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 C185 1.508(10) . ?
C172 C159 1.550(9) . ?
C174 H174 0.9500 . ?
C174 C53 1.379(10) . ?
C174 C177 1.364(8) . ?
C176 H17C 0.9900 . ?
C176 H17D 0.9900 . ?
C176 C13 1.488(11) . ?
C176 C93 1.538(8) . ?
C178 C182 1.502(10) . ?
C178 C202 1.539(11) . ?
C178 C85 1.521(7) . ?
C178 C205 1.568(11) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C180 C208 1.480(9) . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C184 C45 1.373(9) . ?
C184 C199 1.540(8) . ?
C186 C141 1.502(11) . ?
C186 C143 1.464(12) . ?
C186 C75 1.549(14) . ?
C188 H18G 0.9800 . ?
C188 H18H 0.9800 . ?
C188 H18I 0.9800 . ?
C188 C23 1.494(9) . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C190 C194 1.478(10) . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C192 C23 1.532(10) . ?
C194 C31 1.439(10) . ?
C194 C103 1.589(14) . ?
C196 H19G 0.9800 . ?
C196 H19H 0.9800 . ?
C196 H19I 0.9800 . ?
C198 H19J 0.9800 . ?
C198 H19K 0.9800 . ?
C198 H19L 0.9800 . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C204 C107 1.542(10) . ?
C206 C121 1.783(16) . ?
C206 C61 1.47(2) . ?
C206 C123 1.446(11) . ?
C206 C167 1.408(13) . ?
C206 C21 1.79(3) . ?
C208 H208 1.0000 . ?
C208 C201 1.472(11) . ?
C13 C15 1.394(9) . ?
C13 C9 1.393(11) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C105 C199 1.438(12) . ?
C53 C117 1.521(10) . ?
C53 C203 1.404(9) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C183 1.540(10) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C55 C25 1.431(9) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C7 C115 1.439(15) . ?
C7 C179 1.581(17) . ?
C7 C47 1.537(10) . ?
C7 C189 1.514(15) . ?
C7 C95 1.820(17) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 C183 1.572(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C117 C63 1.514(12) . ?
C117 C127 1.540(18) . ?
C117 C91 1.451(14) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C199 1.591(14) . ?
C119 C129 1.465(16) . ?
C119 C137 1.453(18) . ?
C119 C147 1.611(14) . ?
C119 C169 1.574(13) . ?
C15 C185 1.413(12) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C19 C67 1.538(9) . ?
C127 H12G 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C129 H12L 0.9800 . ?
C65 C131 1.520(6) . ?
C33 C139 1.452(8) . ?
O133 C135 1.37(2) . ?
C135 C17 1.57(2) . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C17 H17G 0.9800 . ?
C137 H13C 0.9800 . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C139 H13F 0.9800 . ?
C139 H13G 0.9800 . ?
C139 H13H 0.9800 . ?
C35 C77 1.388(7) . ?
C35 C45 1.404(7) . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C141 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C9 H9 0.9500 . ?
C9 C147 1.467(14) . ?
C73 H73 0.9500 . ?
C147 C187 1.388(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C149 C153 1.387(7) . ?
C149 C161 1.504(7) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C155 H155 0.9500 . ?
C157 H15C 0.9900 . ?
C157 H15D 0.9900 . ?
C159 C2 1.413(14) . ?
C159 C6 1.72(2) . ?
C159 C4 1.493(14) . ?
C159 C1 1.73(2) . ?
C159 C3 1.517(16) . ?
C159 C5 1.435(9) . ?
C215 H21A 0.9800 . ?
C215 H21B 0.9800 . ?
C215 H21C 0.9800 . ?
C215 C49 1.393(15) . ?
C161 H16G 0.9900 . ?
C161 H16H 0.9900 . ?
C161 C177 1.507(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C49 1.53(2) . ?
C163 H16I 0.9800 . ?
C163 H16J 0.9800 . ?
C163 H16K 0.9800 . ?
C163 C49 1.499(16) . ?
C41 H41 0.9500 . ?
C165 H16L 0.9800 . ?
C165 H16M 0.9800 . ?
C165 H16N 0.9800 . ?
C165 C49 1.740(18) . ?
C167 H16O 0.9800 . ?
C167 H16P 0.9800 . ?
C167 H16Q 0.9800 . ?
C83 H83 0.9500 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C169 H16R 0.9801 . ?
C169 H16S 0.9798 . ?
C169 H16T 0.9811 . ?
C43 H43 0.9500 . ?
C171 H17H 0.9800 . ?
C171 H17I 0.9800 . ?
C171 H17J 0.9800 . ?
C171 C191 1.442(19) . ?
C173 H17K 0.9800 . ?
C173 H17L 0.9800 . ?
C173 H17M 0.9800 . ?
C173 C191 1.340(16) . ?
C175 H17N 0.9800 . ?
C175 H17O 0.9800 . ?
C175 H17P 0.9800 . ?
C175 C191 1.618(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C11 H11J 0.9800 . ?
C11 H11K 0.9800 . ?
C11 H11L 0.9800 . ?
C11 C191 1.74(2) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C89 C191 1.79(2) . ?
C179 H17Q 0.9800 . ?
C179 H17R 0.9800 . ?
C179 H17S 0.9800 . ?
C45 H45 0.9500 . ?
C181 H181 0.9500 . ?
C181 C47 1.405(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C183 C51 1.444(11) . ?
C185 C187 1.394(10) . ?
C23 C101 1.524(10) . ?
C187 H187 0.9500 . ?
C93 C99 1.406(9) . ?
C189 H18J 0.9800 . ?
C189 H18K 0.9800 . ?
C189 H18L 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C191 C197 1.512(10) . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
C193 H19M 0.9800 . ?
C193 H19N 0.9800 . ?
C193 H19O 0.9800 . ?
C193 C199 1.538(10) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C195 H19P 0.9800 . ?
C195 H19Q 0.9800 . ?
C195 H19R 0.9800 . ?
C197 C99 1.382(10) . ?
C99 H99 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C201 H20G 0.9800 . ?
C201 H20H 0.9800 . ?
C201 H20I 0.9800 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C203 H203 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C205 H20J 0.9800 . ?
C205 H20K 0.9800 . ?
C205 H20L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C207 H20M 0.9800 . ?
C207 H20N 0.9800 . ?
C207 H20O 0.9800 . ?
O37 C210 1.339(18) . ?
C209 H20P 0.9799 . ?
C209 H20Q 0.9806 . ?
C209 H20R 0.9799 . ?
C209 C210 1.438(15) . ?
C210 C211 1.566(16) . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C212 C213 1.505(16) . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
C214 H21L 0.9800 . ?
C214 C213 1.555(16) . ?
C211 H21M 0.9800 . ?
C211 H21N 0.9800 . ?
C211 H21O 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Ti1 Ti2 85.63(9) . . ?
O8 Ti1 O5 77.76(12) . . ?
O32 Ti1 Ti2 38.19(9) . . ?
O32 Ti1 O8 89.60(13) . . ?
O32 Ti1 O9 76.10(14) . . ?
O32 Ti1 O5 156.02(13) . . ?
O9 Ti1 Ti2 38.26(10) . . ?
O9 Ti1 O8 89.81(13) . . ?
O9 Ti1 O5 83.49(13) . . ?
O5 Ti1 Ti2 119.49(9) . . ?
O21 Ti1 Ti2 141.32(12) . . ?
O21 Ti1 O8 85.41(14) . . ?
O21 Ti1 O32 104.22(15) . . ?
O21 Ti1 O9 175.20(15) . . ?
O21 Ti1 O5 95.09(15) . . ?
O23 Ti1 Ti2 103.20(14) . . ?
O23 Ti1 O8 165.76(17) . . ?
O23 Ti1 O32 104.28(18) . . ?
O23 Ti1 O9 90.42(16) . . ?
O23 Ti1 O5 88.11(16) . . ?
O23 Ti1 O21 94.11(16) . . ?
Ti3 Ti2 Ti1 70.98(3) . . ?
O26 Ti2 Ti1 110.68(10) . . ?
O26 Ti2 Ti3 41.85(9) . . ?
O26 Ti2 O32 76.82(14) . . ?
O26 Ti2 O9 150.16(13) . . ?
O26 Ti2 C33 79.8(2) . . ?
O26 Ti2 O37 84.6(3) . . ?
O32 Ti2 Ti1 33.87(10) . . ?
O32 Ti2 Ti3 38.32(10) . . ?
O32 Ti2 C33 85.4(2) . . ?
O32 Ti2 O37 75.6(2) . . ?
O9 Ti2 Ti1 40.42(9) . . ?
O9 Ti2 Ti3 108.46(9) . . ?
O9 Ti2 O32 73.95(13) . . ?
O9 Ti2 C33 91.9(3) . . ?
O9 Ti2 O37 93.8(3) . . ?
O29 Ti2 Ti1 111.0(3) . . ?
O29 Ti2 Ti3 129.1(4) . . ?
O29 Ti2 O26 101.6(3) . . ?
O29 Ti2 O32 120.0(4) . . ?
O29 Ti2 O9 98.1(2) . . ?
O29 Ti2 O31 92.1(5) . . ?
O15 Ti2 Ti1 103.8(3) . . ?
O15 Ti2 Ti3 92.4(3) . . ?
O15 Ti2 O26 95.4(3) . . ?
O15 Ti2 O32 107.3(4) . . ?
O15 Ti2 O9 87.6(3) . . ?
O15 Ti2 C33 24.4(3) . . ?
O15 Ti2 O37 177.0(4) . . ?
O15 Ti2 O29A 102.6(7) . . ?
O31 Ti2 Ti1 132.4(3) . . ?
O31 Ti2 Ti3 125.1(3) . . ?
O31 Ti2 O26 104.1(3) . . ?
O31 Ti2 O32 147.3(3) . . ?
O31 Ti2 O9 97.3(3) . . ?
C33 Ti2 Ti1 91.8(2) . . ?
C33 Ti2 Ti3 68.28(16) . . ?
O37 Ti2 Ti1 79.0(2) . . ?
O37 Ti2 Ti3 89.5(2) . . ?
O37 Ti2 C33 157.8(3) . . ?
O29A Ti2 Ti1 125.8(4) . . ?
O29A Ti2 Ti3 152.4(5) . . ?
O29A Ti2 O26 112.9(4) . . ?
O29A Ti2 O32 147.5(6) . . ?
O29A Ti2 O9 95.2(3) . . ?
O29A Ti2 C33 126.1(7) . . ?
O29A Ti2 O37 74.7(7) . . ?
Ti2 Ti3 Ti4 70.91(3) . . ?
O26 Ti3 Ti2 38.08(9) . . ?
O26 Ti3 Ti4 33.72(9) . . ?
O26 Ti3 O7 82.10(19) . . ?
O30 Ti3 Ti2 108.74(9) . . ?
O30 Ti3 Ti4 40.41(8) . . ?
O30 Ti3 O26 73.77(12) . . ?
O30 Ti3 O7 87.79(19) . . ?
O32 Ti3 Ti2 41.43(9) . . ?
O32 Ti3 Ti4 109.86(10) . . ?
O32 Ti3 O26 76.20(13) . . ?
O32 Ti3 O30 149.75(13) . . ?
O32 Ti3 O7 84.57(18) . . ?
O13 Ti3 Ti2 129.19(19) . . ?
O13 Ti3 Ti4 137.82(17) . . ?
O13 Ti3 O26 153.7(2) . . ?
O13 Ti3 O30 100.96(18) . . ?
O13 Ti3 O32 104.34(19) . . ?
O13 Ti3 O7 71.9(3) . . ?
O7 Ti3 Ti2 69.15(15) . . ?
O7 Ti3 Ti4 87.31(17) . . ?
O33 Ti3 Ti2 124.37(17) . . ?
O33 Ti3 Ti4 107.17(15) . . ?
O33 Ti3 O26 115.44(19) . . ?
O33 Ti3 O30 96.85(17) . . ?
O33 Ti3 O32 99.19(18) . . ?
O33 Ti3 O13 90.6(3) . . ?
O33 Ti3 O7 162.5(2) . . ?
O10 Ti4 Ti3 141.26(11) . . ?
O10 Ti4 O16 96.28(13) . . ?
O10 Ti4 O20 86.82(13) . . ?
O10 Ti4 O26 103.80(14) . . ?
O10 Ti4 O30 177.28(14) . . ?
O16 Ti4 Ti3 118.44(8) . . ?
O16 Ti4 O30 83.62(12) . . ?
O20 Ti4 Ti3 84.89(9) . . ?
O20 Ti4 O16 77.25(12) . . ?
O20 Ti4 O30 90.51(12) . . ?
O26 Ti4 Ti3 38.20(9) . . ?
O26 Ti4 O16 154.26(13) . . ?
O26 Ti4 O20 87.83(14) . . ?
O26 Ti4 O30 75.56(13) . . ?
O28 Ti4 Ti3 103.44(11) . . ?
O28 Ti4 O10 93.33(14) . . ?
O28 Ti4 O16 88.69(14) . . ?
O28 Ti4 O20 165.86(15) . . ?
O28 Ti4 O26 105.81(16) . . ?
O28 Ti4 O30 89.39(13) . . ?
O30 Ti4 Ti3 37.74(9) . . ?
O4 Ti5 Ti6 118.92(8) . . ?
O6 Ti5 Ti6 38.13(9) . . ?
O6 Ti5 O4 156.46(12) . . ?
O6 Ti5 O18 76.10(12) . . ?
O6 Ti5 O22 91.75(13) . . ?
O18 Ti5 Ti6 38.94(9) . . ?
O18 Ti5 O4 82.66(12) . . ?
O22 Ti5 Ti6 83.03(9) . . ?
O22 Ti5 O4 77.17(12) . . ?
O22 Ti5 O18 87.61(12) . . ?
O24 Ti5 Ti6 140.54(11) . . ?
O24 Ti5 O4 95.20(13) . . ?
O24 Ti5 O6 104.85(14) . . ?
O24 Ti5 O18 173.77(14) . . ?
O24 Ti5 O22 86.21(13) . . ?
O19 Ti5 Ti6 106.55(11) . . ?
O19 Ti5 O4 87.66(14) . . ?
O19 Ti5 O6 103.16(15) . . ?
O19 Ti5 O18 92.58(14) . . ?
O19 Ti5 O22 164.69(15) . . ?
O19 Ti5 O24 93.18(14) . . ?
Ti7 Ti6 Ti5 72.56(3) . . ?
O6 Ti6 Ti5 34.98(9) . . ?
O6 Ti6 Ti7 38.49(9) . . ?
O6 Ti6 O27 82.48(16) . . ?
O12 Ti6 Ti5 113.33(9) . . ?
O12 Ti6 Ti7 42.22(9) . . ?
O12 Ti6 O6 78.35(12) . . ?
O12 Ti6 O18 151.62(12) . . ?
O12 Ti6 O27 88.40(17) . . ?
O18 Ti6 Ti5 41.40(8) . . ?
O18 Ti6 Ti7 109.54(9) . . ?
O18 Ti6 O6 75.44(12) . . ?
O18 Ti6 O27 98.69(17) . . ?
O25 Ti6 Ti5 129.79(15) . . ?
O25 Ti6 Ti7 152.36(15) . . ?
O25 Ti6 O6 155.1(2) . . ?
O25 Ti6 O12 110.95(16) . . ?
O25 Ti6 O18 97.42(16) . . ?
O25 Ti6 O27 75.0(2) . . ?
O25 Ti6 O38 100.6(3) . . ?
O27 Ti6 Ti5 83.69(12) . . ?
O27 Ti6 Ti7 94.50(14) . . ?
O38 Ti6 Ti5 102.73(15) . . ?
O38 Ti6 Ti7 87.40(14) . . ?
O38 Ti6 O6 102.67(17) . . ?
O38 Ti6 O12 88.90(17) . . ?
O38 Ti6 O18 86.42(17) . . ?
O38 Ti6 O27 173.58(19) . . ?
Ti6 Ti7 Ti8 70.82(3) . . ?
O6 Ti7 Ti6 40.27(9) . . ?
O6 Ti7 Ti8 109.72(9) . . ?
O6 Ti7 O12 75.73(12) . . ?
O6 Ti7 O14 149.77(12) . . ?
O6 Ti7 O35 84.82(16) . . ?
O12 Ti7 Ti6 37.71(9) . . ?
O12 Ti7 Ti8 33.99(9) . . ?
O12 Ti7 O35 79.01(14) . . ?
O14 Ti7 Ti6 109.91(8) . . ?
O14 Ti7 Ti8 40.15(8) . . ?
O14 Ti7 O12 74.11(12) . . ?
O14 Ti7 O35 87.50(16) . . ?
O11 Ti7 Ti6 114.56(11) . . ?
O11 Ti7 Ti8 103.13(11) . . ?
O11 Ti7 O6 95.78(15) . . ?
O11 Ti7 O12 106.97(14) . . ?
O11 Ti7 O14 94.87(15) . . ?
O11 Ti7 O35 173.97(15) . . ?
O3 Ti7 Ti6 136.45(14) . . ?
O3 Ti7 Ti8 134.78(14) . . ?
O3 Ti7 O6 109.20(16) . . ?
O3 Ti7 O12 157.11(17) . . ?
O3 Ti7 O14 97.94(16) . . ?
O3 Ti7 O11 94.94(17) . . ?
O3 Ti7 O35 79.23(18) . . ?
O35 Ti7 Ti6 69.59(12) . . ?
O35 Ti7 Ti8 82.25(12) . . ?
O1 Ti8 Ti7 119.60(8) . . ?
O1 Ti8 O14 84.22(12) . . ?
O1 Ti8 O2 77.44(11) . . ?
O12 Ti8 Ti7 38.78(9) . . ?
O12 Ti8 O1 154.48(12) . . ?
O12 Ti8 O14 76.16(12) . . ?
O12 Ti8 O2 86.59(13) . . ?
O14 Ti8 Ti7 37.41(9) . . ?
O34 Ti8 Ti7 99.46(11) . . ?
O34 Ti8 O1 89.21(14) . . ?
O34 Ti8 O12 105.91(15) . . ?
O34 Ti8 O14 87.73(14) . . ?
O34 Ti8 O36 93.73(15) . . ?
O34 Ti8 O2 166.64(14) . . ?
O36 Ti8 Ti7 142.08(11) . . ?
O36 Ti8 O1 95.82(13) . . ?
O36 Ti8 O12 103.39(14) . . ?
O36 Ti8 O14 178.54(15) . . ?
O36 Ti8 O2 87.77(13) . . ?
O2 Ti8 Ti7 87.28(8) . . ?
O2 Ti8 O14 90.82(12) . . ?
C108 O1 Ti8 115.3(3) . . ?
C131 O4 Ti5 114.9(3) . . ?
Ti5 O6 Ti6 106.89(14) . . ?
Ti5 O6 Ti7 147.34(16) . . ?
Ti7 O6 Ti6 101.24(14) . . ?
C19 O8 Ti1 114.7(3) . . ?
C69 O10 Ti4 133.1(3) . . ?
Ti6 O12 Ti7 100.07(14) . . ?
Ti8 O12 Ti6 148.04(17) . . ?
Ti8 O12 Ti7 107.23(14) . . ?
Ti7 O14 Ti8 102.44(13) . . ?
C22 O14 Ti7 127.6(3) . . ?
C22 O14 Ti8 130.0(3) . . ?
C131 O16 Ti4 115.4(3) . . ?
Ti6 O18 Ti5 99.66(13) . . ?
C8 O18 Ti5 132.0(3) . . ?
C8 O18 Ti6 128.2(3) . . ?
C65 O20 Ti4 115.1(3) . . ?
C65 O22 Ti5 115.9(3) . . ?
C18 O24 Ti5 132.0(3) . . ?
Ti2 O26 Ti3 100.07(15) . . ?
Ti4 O26 Ti2 147.28(18) . . ?
Ti4 O26 Ti3 108.08(14) . . ?
C40 O28 Ti4 137.7(3) . . ?
Ti3 O30 Ti4 101.85(13) . . ?
C77 O30 Ti3 126.0(3) . . ?
C77 O30 Ti4 132.1(3) . . ?
Ti1 O32 Ti2 107.94(15) . . ?
Ti1 O32 Ti3 145.81(17) . . ?
Ti3 O32 Ti2 100.25(15) . . ?
C71 O34 Ti8 139.3(3) . . ?
C50 O36 Ti8 135.9(3) . . ?
Ti2 O9 Ti1 101.32(15) . . ?
C68 O9 Ti1 131.0(3) . . ?
C68 O9 Ti2 127.6(3) . . ?
C46 O19 Ti5 139.8(3) . . ?
C67 O5 Ti1 114.8(3) . . ?
C28 O21 Ti1 135.1(3) . . ?
C30 O11 Ti7 133.9(3) . . ?
C15 O23 Ti1 138.4(4) . . ?
C208 O3 Ti7 155.4(4) . . ?
C153 O25 Ti6 161.9(5) . . ?
C39 O13 Ti3 159.9(7) . . ?
C213 O27 Ti6 159.4(9) . . ?
C33 O7 Ti3 128.7(5) . . ?
C134 O29 Ti2 137.9(9) . . ?
C33 O15 Ti2 126.1(7) . . ?
C135 O31 Ti2 159.0(9) . . ?
C125 O2 Ti8 115.4(3) . . ?
C124 O33 Ti3 139.8(4) . . ?
C204 O38 Ti6 122.5(5) . . ?
C204 O35 Ti7 131.3(5) . . ?
O1 C108 O1 128.8(6) . 2_656 ?
O1 C108 C125 115.6(3) 2_656 . ?
O1 C108 C125 115.6(3) . . ?
O13 C39 H39 107.8 . . ?
O13 C39 C207 104.8(8) . . ?
C29 C39 O13 115.4(9) . . ?
C29 C39 H39 107.8 . . ?
C29 C39 C207 113.0(9) . . ?
C207 C39 H39 107.8 . . ?
C14 C60 C26 121.7(4) . . ?
C14 C60 C153 117.4(4) . . ?
C153 C60 C26 120.8(4) . . ?
O18 C8 C66 120.3(4) . . ?
C10 C8 O18 118.7(4) . . ?
C10 C8 C66 120.9(4) . . ?
C8 C10 C26 122.1(4) . . ?
C8 C10 C54 119.7(5) . . ?
C54 C10 C26 118.2(4) . . ?
C28 C12 C48 120.5(4) . . ?
C28 C12 C73 117.6(4) . . ?
C73 C12 C48 121.8(4) . . ?
C60 C14 H14 118.7 . . ?
C60 C14 C42 122.6(5) . . ?
C42 C14 H14 118.7 . . ?
C88 C16 C69 117.6(4) . . ?
C88 C16 C151 122.8(4) . . ?
C69 C16 C151 119.3(4) . . ?
O24 C18 C20 117.6(4) . . ?
O24 C18 C92 120.3(4) . . ?
C92 C18 C20 122.1(4) . . ?
C18 C20 C34 119.7(4) . . ?
C18 C20 C41 118.1(5) . . ?
C41 C20 C34 122.2(5) . . ?
C52 C22 O14 118.1(5) . . ?
C128 C22 O14 120.1(4) . . ?
C128 C22 C52 121.8(4) . . ?
C124 C24 C38 121.4(4) . . ?
C43 C24 C38 119.4(5) . . ?
C43 C24 C124 119.1(5) . . ?
C60 C26 H26A 108.4 . . ?
C60 C26 H26B 108.4 . . ?
C10 C26 C60 115.6(4) . . ?
C10 C26 H26A 108.4 . . ?
C10 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
O21 C28 C12 117.2(4) . . ?
O21 C28 C84 119.7(4) . . ?
C12 C28 C84 122.9(4) . . ?
O11 C30 C98 119.7(5) . . ?
O11 C30 C37 118.9(5) . . ?
C98 C30 C37 121.3(4) . . ?
C40 C32 C94 122.1(4) . . ?
C70 C32 C40 117.0(5) . . ?
C70 C32 C94 120.1(5) . . ?
C20 C34 H34A 108.2 . . ?
C20 C34 H34B 108.2 . . ?
H34A C34 H34B 107.4 . . ?
C98 C34 C20 116.4(4) . . ?
C98 C34 H34A 108.2 . . ?
C98 C34 H34B 108.2 . . ?
C42 C36 H36 118.9 . . ?
C149 C36 H36 118.9 . . ?
C149 C36 C42 122.3(5) . . ?
C24 C38 H38A 108.7 . . ?
C24 C38 H38B 108.7 . . ?
C24 C38 C35 114.4(4) . . ?
H38A C38 H38B 107.6 . . ?
C35 C38 H38A 108.7 . . ?
C35 C38 H38B 108.7 . . ?
O28 C40 C32 118.3(4) . . ?
O28 C40 C86 118.8(5) . . ?
C86 C40 C32 122.8(5) . . ?
C14 C42 C36 117.3(4) . . ?
C14 C42 C138 123.4(5) . . ?
C36 C42 C138 119.2(4) . . ?
C102 C44 C151 122.0(5) . . ?
C134 C44 C102 117.4(5) . . ?
C134 C44 C151 120.3(4) . . ?
O19 C46 C90 117.1(4) . . ?
O19 C46 C79 119.5(5) . . ?
C79 C46 C90 123.2(5) . . ?
C12 C48 H48A 107.9 . . ?
C12 C48 H48B 107.9 . . ?
H48A C48 H48B 107.2 . . ?
C78 C48 C12 117.8(4) . . ?
C78 C48 H48A 107.9 . . ?
C78 C48 H48B 107.9 . . ?
O36 C50 C152 120.0(4) . . ?
O36 C50 C177 117.5(4) . . ?
C152 C50 C177 122.5(4) . . ?
C22 C52 C82 122.6(4) . . ?
C22 C52 C132 117.5(5) . . ?
C132 C52 C82 119.9(5) . . ?
C10 C54 H54 118.7 . . ?
C10 C54 C85 122.6(5) . . ?
C85 C54 H54 118.7 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C191 C56 H56A 109.5 . . ?
C191 C56 H56B 109.5 . . ?
C191 C56 H56C 109.5 . . ?
C100 C58 C110 118.4(5) . . ?
C73 C58 C100 118.7(4) . . ?
C73 C58 C110 122.9(5) . . ?
H62A C62 H62B 107.7 . . ?
C74 C62 H62A 108.8 . . ?
C74 C62 H62B 108.8 . . ?
C74 C62 C145 113.7(4) . . ?
C145 C62 H62A 108.8 . . ?
C145 C62 H62B 108.8 . . ?
C114 C64 C94 120.0(4) . . ?
C114 C64 C69 117.3(4) . . ?
C69 C64 C94 122.2(4) . . ?
C8 C66 C87 124.7(5) . . ?
C122 C66 C8 116.8(5) . . ?
C122 C66 C87 118.5(5) . . ?
O9 C68 C145 117.8(5) . . ?
C93 C68 O9 120.3(5) . . ?
C93 C68 C145 121.9(5) . . ?
C32 C70 H70 118.8 . . ?
C32 C70 C104 122.4(5) . . ?
C104 C70 H70 118.8 . . ?
C71 C72 C157 121.5(5) . . ?
C71 C72 C181 117.4(5) . . ?
C181 C72 C157 120.3(6) . . ?
C76 C74 C62 121.2(5) . . ?
C76 C74 C134 117.7(5) . . ?
C134 C74 C62 121.0(4) . . ?
C74 C76 H76 118.9 . . ?
C74 C76 C116 122.2(5) . . ?
C116 C76 H76 118.9 . . ?
C124 C78 C48 121.5(4) . . ?
C124 C78 C83 117.6(5) . . ?
C83 C78 C48 120.7(5) . . ?
C106 C80 H80 118.7 . . ?
C37 C80 H80 118.7 . . ?
C37 C80 C106 122.6(6) . . ?
C52 C82 H82A 108.5 . . ?
C52 C82 H82B 108.5 . . ?
H82A C82 H82B 107.5 . . ?
C37 C82 C52 115.0(4) . . ?
C37 C82 H82A 108.5 . . ?
C37 C82 H82B 108.5 . . ?
C28 C84 C170 123.1(4) . . ?
C100 C84 C28 116.1(5) . . ?
C100 C84 C170 120.4(5) . . ?
C40 C86 C144 120.0(5) . . ?
C155 C86 C40 118.0(5) . . ?
C155 C86 C144 121.9(5) . . ?
C16 C88 H88 118.6 . . ?
C16 C88 C126 122.7(5) . . ?
C126 C88 H88 118.6 . . ?
C46 C90 C87 119.8(5) . . ?
C120 C90 C46 116.5(5) . . ?
C120 C90 C87 123.6(5) . . ?
C18 C92 C130 122.1(4) . . ?
C18 C92 C150 116.6(5) . . ?
C150 C92 C130 120.9(5) . . ?
C32 C94 C64 120.4(5) . . ?
C32 C94 H94A 107.2 . . ?
C32 C94 H94B 107.2 . . ?
C64 C94 H94A 107.2 . . ?
C64 C94 H94B 107.2 . . ?
H94A C94 H94B 106.9 . . ?
C158 C96 C142 122.3(5) . . ?
C158 C96 C71 116.5(6) . . ?
C71 C96 C142 121.0(5) . . ?
C30 C98 C34 121.9(4) . . ?
C30 C98 C146 117.4(5) . . ?
C146 C98 C34 120.6(5) . . ?
C58 C100 C84 122.2(5) . . ?
C58 C100 H100 118.9 . . ?
C84 C100 H100 118.9 . . ?
C44 C102 H102 118.6 . . ?
C116 C102 C44 122.7(5) . . ?
C116 C102 H102 118.6 . . ?
C70 C104 C183 119.6(6) . . ?
C155 C104 C70 117.6(5) . . ?
C155 C104 C183 122.9(5) . . ?
C80 C106 C49 121.4(6) . . ?
C146 C106 C80 117.0(5) . . ?
C146 C106 C49 121.5(6) . . ?
C58 C110 C195 108.2(5) . . ?
C112 C110 C58 111.9(5) . . ?
C112 C110 C97 110.5(6) . . ?
C112 C110 C195 109.1(6) . . ?
C97 C110 C58 109.1(5) . . ?
C97 C110 C195 107.9(5) . . ?
C64 C114 H114 118.5 . . ?
C64 C114 C126 123.0(5) . . ?
C126 C114 H114 118.5 . . ?
C76 C116 C194 118.8(5) . . ?
C102 C116 C76 118.1(5) . . ?
C102 C116 C194 123.0(5) . . ?
C168 C118 C144 118.6(5) . . ?
C168 C118 C77 116.7(5) . . ?
C77 C118 C144 124.7(4) . . ?
C90 C120 H120 118.8 . . ?
C90 C120 C148 122.3(5) . . ?
C148 C120 H120 118.8 . . ?
C66 C122 H122 117.9 . . ?
C66 C122 C85 124.2(5) . . ?
C85 C122 H122 117.9 . . ?
C24 C124 O33 117.8(5) . . ?
C78 C124 O33 120.2(5) . . ?
C78 C124 C24 121.7(5) . . ?
C88 C126 C114 117.3(5) . . ?
C88 C126 C206 121.3(5) . . ?
C114 C126 C206 121.4(5) . . ?
C22 C128 C142 122.5(4) . . ?
C22 C128 C160 118.4(5) . . ?
C160 C128 C142 119.0(5) . . ?
C92 C130 H13A 107.2 . . ?
C92 C130 H13B 107.2 . . ?
C92 C130 C79 120.7(5) . . ?
H13A C130 H13B 106.8 . . ?
C79 C130 H13A 107.2 . . ?
C79 C130 H13B 107.2 . . ?
C52 C132 H132 118.7 . . ?
C172 C132 C52 122.6(5) . . ?
C172 C132 H132 118.7 . . ?
C44 C134 O29 119.8(5) . . ?
C44 C134 C74 121.5(4) . . ?
C74 C134 O29 116.6(5) . . ?
O29A C134 C44 116.2(6) . . ?
O29A C134 C74 117.5(6) . . ?
C148 C136 H136 118.2 . . ?
C148 C136 C79 123.6(5) . . ?
C79 C136 H136 118.2 . . ?
C42 C138 C196 109.4(5) . . ?
C198 C138 C42 109.1(6) . . ?
C198 C138 C196 106.8(7) . . ?
C200 C138 C42 112.2(5) . . ?
C200 C138 C196 109.1(7) . . ?
C200 C138 C198 110.1(6) . . ?
C83 C140 C186 121.3(5) . . ?
C83 C140 C43 118.2(5) . . ?
C43 C140 C186 120.5(6) . . ?
C96 C142 C128 113.1(5) . . ?
C96 C142 H14A 109.0 . . ?
C96 C142 H14B 109.0 . . ?
C128 C142 H14A 109.0 . . ?
C128 C142 H14B 109.0 . . ?
H14A C142 H14B 107.8 . . ?
C86 C144 C118 113.1(5) . . ?
C86 C144 H14C 109.0 . . ?
C86 C144 H14D 109.0 . . ?
C118 C144 H14C 109.0 . . ?
C118 C144 H14D 109.0 . . ?
H14C C144 H14D 107.8 . . ?
C98 C146 H146 118.3 . . ?
C106 C146 C98 123.3(6) . . ?
C106 C146 H146 118.3 . . ?
C120 C148 C166 120.2(5) . . ?
C136 C148 C120 117.1(5) . . ?
C136 C148 C166 122.6(5) . . ?
C92 C150 H150 118.5 . . ?
C92 C150 C154 122.9(5) . . ?
C154 C150 H150 118.5 . . ?
C50 C152 C157 123.9(5) . . ?
C50 C152 C203 116.4(5) . . ?
C203 C152 C157 118.8(5) . . ?
C150 C154 C23 119.9(5) . . ?
C41 C154 C150 117.0(5) . . ?
C41 C154 C23 123.1(5) . . ?
C145 C156 H156 118.6 . . ?
C197 C156 H156 118.6 . . ?
C197 C156 C145 122.8(6) . . ?
C96 C158 H158 118.4 . . ?
C96 C158 C47 123.1(6) . . ?
C47 C158 H158 118.4 . . ?
C128 C160 H160 118.9 . . ?
C128 C160 C172 122.1(6) . . ?
C172 C160 H160 118.9 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C49 C162 H16A 109.5 . . ?
C49 C162 H16B 109.5 . . ?
C49 C162 H16C 109.5 . . ?
H16D C164 H16E 109.5 . . ?
H16D C164 H16F 109.5 . . ?
H16E C164 H16F 109.5 . . ?
C49 C164 H16D 109.5 . . ?
C49 C164 H16E 109.5 . . ?
C49 C164 H16F 109.5 . . ?
C148 C166 C109 109.0(5) . . ?
C111 C166 C148 112.2(6) . . ?
C111 C166 C109 106.4(8) . . ?
C57 C166 C148 108.1(7) . . ?
C57 C166 C109 112.7(7) . . ?
C57 C166 C111 108.5(6) . . ?
C118 C168 H168 118.4 . . ?
C184 C168 C118 123.2(6) . . ?
C184 C168 H168 118.4 . . ?
C84 C170 H17A 106.5 . . ?
C84 C170 H17B 106.5 . . ?
H17A C170 H17B 106.5 . . ?
C185 C170 C84 123.4(7) . . ?
C185 C170 H17A 106.5 . . ?
C185 C170 H17B 106.5 . . ?
C132 C172 C160 117.5(5) . . ?
C132 C172 C159 119.3(7) . . ?
C160 C172 C159 123.0(7) . . ?
C53 C174 H174 119.2 . . ?
C177 C174 H174 119.2 . . ?
C177 C174 C53 121.7(6) . . ?
H17C C176 H17D 107.6 . . ?
C13 C176 H17C 108.7 . . ?
C13 C176 H17D 108.7 . . ?
C13 C176 C93 114.1(7) . . ?
C93 C176 H17C 108.7 . . ?
C93 C176 H17D 108.7 . . ?
C182 C178 C202 108.6(6) . . ?
C182 C178 C85 113.1(5) . . ?
C182 C178 C205 108.8(6) . . ?
C202 C178 C205 109.3(7) . . ?
C85 C178 C202 108.9(6) . . ?
C85 C178 C205 108.2(5) . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C208 C180 H18A 109.5 . . ?
C208 C180 H18B 109.5 . . ?
C208 C180 H18C 109.5 . . ?
C178 C182 H18D 109.5 . . ?
C178 C182 H18E 109.5 . . ?
C178 C182 H18F 109.5 . . ?
H18D C182 H18E 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C168 C184 C199 123.7(6) . . ?
C45 C184 C168 117.6(5) . . ?
C45 C184 C199 118.5(6) . . ?
C141 C186 C140 109.5(7) . . ?
C141 C186 C75 103.8(8) . . ?
C143 C186 C140 114.4(6) . . ?
C143 C186 C141 121.7(8) . . ?
C143 C186 C75 98.4(10) . . ?
C75 C186 C140 106.8(7) . . ?
H18G C188 H18H 109.5 . . ?
H18G C188 H18I 109.5 . . ?
H18H C188 H18I 109.5 . . ?
C23 C188 H18G 109.5 . . ?
C23 C188 H18H 109.5 . . ?
C23 C188 H18I 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C194 C190 H19A 109.5 . . ?
C194 C190 H19B 109.5 . . ?
C194 C190 H19C 109.5 . . ?
H19D C192 H19E 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C23 C192 H19D 109.5 . . ?
C23 C192 H19E 109.5 . . ?
C23 C192 H19F 109.5 . . ?
C116 C194 C103 108.1(7) . . ?
C190 C194 C116 113.3(5) . . ?
C190 C194 C103 103.9(7) . . ?
C31 C194 C116 112.6(5) . . ?
C31 C194 C190 112.5(7) . . ?
C31 C194 C103 105.6(8) . . ?
C138 C196 H19G 109.5 . . ?
C138 C196 H19H 109.5 . . ?
C138 C196 H19I 109.5 . . ?
H19G C196 H19H 109.5 . . ?
H19G C196 H19I 109.5 . . ?
H19H C196 H19I 109.5 . . ?
C138 C198 H19J 109.5 . . ?
C138 C198 H19K 109.5 . . ?
C138 C198 H19L 109.5 . . ?
H19J C198 H19K 109.5 . . ?
H19J C198 H19L 109.5 . . ?
H19K C198 H19L 109.5 . . ?
C138 C200 H20A 109.5 . . ?
C138 C200 H20B 109.5 . . ?
C138 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C178 C202 H20D 109.5 . . ?
C178 C202 H20E 109.5 . . ?
C178 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
O38 C204 C107 114.9(6) . . ?
O35 C204 O38 127.0(7) . . ?
O35 C204 C107 118.1(6) . . ?
C126 C206 C121 101.1(8) . . ?
C126 C206 C21 105.2(8) . . ?
C61 C206 C126 111.3(11) . . ?
C61 C206 C21 109.1(16) . . ?
C123 C206 C126 114.5(6) . . ?
C123 C206 C121 92.9(8) . . ?
C123 C206 C61 126.4(11) . . ?
C123 C206 C21 84.4(11) . . ?
C167 C206 C126 115.3(7) . . ?
C167 C206 C121 101.1(10) . . ?
C167 C206 C123 124.1(9) . . ?
O3 C208 C180 107.9(5) . . ?
O3 C208 H208 107.0 . . ?
O3 C208 C201 108.7(6) . . ?
C180 C208 H208 107.0 . . ?
C201 C208 C180 118.6(6) . . ?
C201 C208 H208 107.0 . . ?
C15 C13 C176 121.2(6) . . ?
C9 C13 C176 122.3(7) . . ?
C9 C13 C15 116.4(8) . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C199 C105 H10A 109.5 . . ?
C199 C105 H10B 109.5 . . ?
C199 C105 H10C 109.5 . . ?
C174 C53 C117 121.2(6) . . ?
C174 C53 C203 118.4(6) . . ?
C203 C53 C117 120.3(7) . . ?
C204 C107 H10D 109.5 . . ?
C204 C107 H10E 109.5 . . ?
C204 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C183 C27 H27A 109.5 . . ?
C183 C27 H27B 109.5 . . ?
C183 C27 H27C 109.5 . . ?
C166 C109 H10G 109.5 . . ?
C166 C109 H10H 109.5 . . ?
C166 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
N1 C55 C25 179.7(11) . . ?
C166 C111 H11A 109.5 . . ?
C166 C111 H11B 109.5 . . ?
C166 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C115 C7 C179 99.9(9) . . ?
C115 C7 C47 110.9(10) . . ?
C115 C7 C189 126.0(9) . . ?
C179 C7 C95 150.8(9) . . ?
C47 C7 C179 107.2(8) . . ?
C47 C7 C95 100.2(8) . . ?
C189 C7 C179 91.4(12) . . ?
C189 C7 C47 115.6(9) . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C183 C113 H11D 109.5 . . ?
C183 C113 H11E 109.5 . . ?
C183 C113 H11F 109.5 . . ?
C166 C57 H57A 109.5 . . ?
C166 C57 H57B 109.5 . . ?
C166 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C7 C115 H11G 109.5 . . ?
C7 C115 H11H 109.5 . . ?
C7 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C39 C29 H29A 109.5 . . ?
C39 C29 H29B 109.5 . . ?
C39 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C53 C117 C127 111.3(10) . . ?
C63 C117 C53 113.1(7) . . ?
C63 C117 C127 106.0(10) . . ?
C91 C117 C53 107.8(9) . . ?
C91 C117 C63 110.5(10) . . ?
C91 C117 C127 108.1(10) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C199 C59 H59A 109.5 . . ?
C199 C59 H59B 109.5 . . ?
C199 C59 H59C 109.5 . . ?
C129 C119 C147 101.9(11) . . ?
C129 C119 C169 111.8(11) . . ?
C137 C119 C129 109.2(10) . . ?
C137 C119 C147 116.1(8) . . ?
C137 C119 C169 110.6(13) . . ?
C169 C119 C147 107.0(8) . . ?
O23 C15 C13 117.1(7) . . ?
O23 C15 C185 119.0(6) . . ?
C13 C15 C185 123.7(6) . . ?
C206 C121 H12A 109.5 . . ?
C206 C121 H12B 109.5 . . ?
C206 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C206 C61 H61A 109.5 . . ?
C206 C61 H61B 109.5 . . ?
C206 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C206 C123 H12D 109.5 . . ?
C206 C123 H12E 109.5 . . ?
C206 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C194 C31 H31A 109.5 . . ?
C194 C31 H31B 109.5 . . ?
C194 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C125 O2 127.8(6) . 2_656 ?
O2 C125 C108 116.1(3) 2_656 . ?
O2 C125 C108 116.1(3) . . ?
C117 C63 H63A 109.5 . . ?
C117 C63 H63B 109.5 . . ?
C117 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O8 C19 O8 127.4(6) . 2_656 ?
O8 C19 C67 116.3(3) . . ?
O8 C19 C67 116.3(3) 2_656 . ?
C117 C127 H12G 109.5 . . ?
C117 C127 H12H 109.5 . . ?
C117 C127 H12I 109.5 . . ?
H12G C127 H12H 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C119 C129 H12J 109.5 . . ?
C119 C129 H12K 109.5 . . ?
C119 C129 H12L 109.5 . . ?
H12J C129 H12K 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
O20 C65 C131 116.8(4) . . ?
O22 C65 O20 127.6(4) . . ?
O22 C65 C131 115.6(4) . . ?
O4 C131 O16 128.2(4) . . ?
O4 C131 C65 116.5(4) . . ?
O16 C131 C65 115.4(4) . . ?
O7 C33 Ti2 92.3(4) . . ?
O7 C33 O15 121.8(7) . . ?
O7 C33 C139 117.0(8) . . ?
O15 C33 Ti2 29.4(4) . . ?
O15 C33 C139 119.8(8) . . ?
C139 C33 Ti2 148.1(7) . . ?
O5 C67 O5 128.0(6) 2_656 . ?
O5 C67 C19 116.0(3) . . ?
O5 C67 C19 116.0(3) 2_656 . ?
O31 C135 C17 99.6(11) . . ?
O133 C135 O31 113.5(13) . . ?
O133 C135 C17 113.0(14) . . ?
C135 C17 H17E 109.5 . . ?
C135 C17 H17F 109.5 . . ?
C135 C17 H17G 109.5 . . ?
H17E C17 H17F 109.5 . . ?
H17E C17 H17G 109.5 . . ?
H17F C17 H17G 109.5 . . ?
C119 C137 H13C 109.5 . . ?
C119 C137 H13D 109.5 . . ?
C119 C137 H13E 109.5 . . ?
H13C C137 H13D 109.5 . . ?
H13C C137 H13E 109.5 . . ?
H13D C137 H13E 109.5 . . ?
O10 C69 C16 117.0(4) . . ?
O10 C69 C64 121.0(4) . . ?
C64 C69 C16 121.9(4) . . ?
C33 C139 H13F 109.5 . . ?
C33 C139 H13G 109.5 . . ?
C33 C139 H13H 109.5 . . ?
H13F C139 H13G 109.5 . . ?
H13F C139 H13H 109.5 . . ?
H13G C139 H13H 109.5 . . ?
C77 C35 C38 122.3(4) . . ?
C77 C35 C45 118.6(5) . . ?
C45 C35 C38 119.1(5) . . ?
C186 C141 H14E 109.5 . . ?
C186 C141 H14F 109.5 . . ?
C186 C141 H14G 109.5 . . ?
H14E C141 H14F 109.5 . . ?
H14E C141 H14G 109.5 . . ?
H14F C141 H14G 109.5 . . ?
O34 C71 C72 119.2(5) . . ?
O34 C71 C96 117.4(5) . . ?
C72 C71 C96 123.3(5) . . ?
C186 C143 H14H 109.5 . . ?
C186 C143 H14I 109.5 . . ?
C186 C143 H14J 109.5 . . ?
H14H C143 H14I 109.5 . . ?
H14H C143 H14J 109.5 . . ?
H14I C143 H14J 109.5 . . ?
C13 C9 H9 119.1 . . ?
C13 C9 C147 121.9(8) . . ?
C147 C9 H9 119.1 . . ?
C68 C145 C62 122.4(4) . . ?
C68 C145 C156 117.9(5) . . ?
C156 C145 C62 119.7(5) . . ?
C12 C73 H73 118.8 . . ?
C58 C73 C12 122.4(5) . . ?
C58 C73 H73 118.8 . . ?
C9 C147 C119 123.5(8) . . ?
C187 C147 C119 118.7(9) . . ?
C187 C147 C9 117.7(8) . . ?
C30 C37 C82 120.8(4) . . ?
C80 C37 C30 118.3(5) . . ?
C80 C37 C82 120.9(5) . . ?
C186 C75 H75A 109.5 . . ?
C186 C75 H75B 109.5 . . ?
C186 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C36 C149 C153 117.7(5) . . ?
C36 C149 C161 122.4(4) . . ?
C153 C149 C161 119.9(4) . . ?
C16 C151 H15A 107.9 . . ?
C16 C151 H15B 107.9 . . ?
C44 C151 C16 117.6(4) . . ?
C44 C151 H15A 107.9 . . ?
C44 C151 H15B 107.9 . . ?
H15A C151 H15B 107.2 . . ?
O25 C153 C60 119.2(4) . . ?
O25 C153 C149 118.8(5) . . ?
C149 C153 C60 122.0(4) . . ?
O30 C77 C118 119.9(4) . . ?
C35 C77 O30 118.4(5) . . ?
C35 C77 C118 121.8(4) . . ?
C86 C155 C104 122.2(5) . . ?
C86 C155 H155 118.9 . . ?
C104 C155 H155 118.9 . . ?
C72 C157 H15C 106.8 . . ?
C72 C157 H15D 106.8 . . ?
C152 C157 C72 122.0(6) . . ?
C152 C157 H15C 106.8 . . ?
C152 C157 H15D 106.8 . . ?
H15C C157 H15D 106.7 . . ?
C172 C159 C6 108.8(10) . . ?
C172 C159 C1 95.1(8) . . ?
C2 C159 C172 116.8(9) . . ?
C2 C159 C6 109.6(13) . . ?
C2 C159 C4 115.8(12) . . ?
C4 C159 C172 109.7(9) . . ?
C4 C159 C6 93.5(12) . . ?
C3 C159 C172 109.1(9) . . ?
C3 C159 C1 97.8(14) . . ?
C5 C159 C172 116.1(12) . . ?
C5 C159 C1 88.6(13) . . ?
C5 C159 C3 133.5(13) . . ?
C46 C79 C130 121.7(5) . . ?
C46 C79 C136 117.1(5) . . ?
C136 C79 C130 120.5(5) . . ?
H21A C215 H21B 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
C49 C215 H21A 109.5 . . ?
C49 C215 H21B 109.5 . . ?
C49 C215 H21C 109.5 . . ?
C149 C161 H16G 108.3 . . ?
C149 C161 H16H 108.3 . . ?
C149 C161 C177 116.1(5) . . ?
H16G C161 H16H 107.4 . . ?
C177 C161 H16G 108.3 . . ?
C177 C161 H16H 108.3 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C49 C81 H81A 109.5 . . ?
C49 C81 H81B 109.5 . . ?
C49 C81 H81C 109.5 . . ?
H16I C163 H16J 109.5 . . ?
H16I C163 H16K 109.5 . . ?
H16J C163 H16K 109.5 . . ?
C49 C163 H16I 109.5 . . ?
C49 C163 H16J 109.5 . . ?
C49 C163 H16K 109.5 . . ?
C20 C41 H41 118.4 . . ?
C154 C41 C20 123.2(5) . . ?
C154 C41 H41 118.4 . . ?
H16L C165 H16M 109.5 . . ?
H16L C165 H16N 109.5 . . ?
H16M C165 H16N 109.5 . . ?
C49 C165 H16L 109.5 . . ?
C49 C165 H16M 109.5 . . ?
C49 C165 H16N 109.5 . . ?
C206 C167 H16O 109.5 . . ?
C206 C167 H16P 109.5 . . ?
C206 C167 H16Q 109.5 . . ?
H16O C167 H16P 109.5 . . ?
H16O C167 H16Q 109.5 . . ?
H16P C167 H16Q 109.5 . . ?
C78 C83 H83 118.8 . . ?
C140 C83 C78 122.4(5) . . ?
C140 C83 H83 118.8 . . ?
C206 C21 H21D 109.5 . . ?
C206 C21 H21E 109.5 . . ?
C206 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C54 C85 C122 115.8(5) . . ?
C54 C85 C178 123.2(5) . . ?
C122 C85 C178 121.0(5) . . ?
C119 C169 H16R 112.5 . . ?
C119 C169 H16S 105.0 . . ?
C119 C169 H16T 110.9 . . ?
H16R C169 H16S 109.5 . . ?
H16R C169 H16T 109.5 . . ?
H16S C169 H16T 109.4 . . ?
C24 C43 C140 121.1(5) . . ?
C24 C43 H43 119.5 . . ?
C140 C43 H43 119.5 . . ?
H17H C171 H17I 109.5 . . ?
H17H C171 H17J 109.5 . . ?
H17I C171 H17J 109.5 . . ?
C191 C171 H17H 109.5 . . ?
C191 C171 H17I 109.5 . . ?
C191 C171 H17J 109.5 . . ?
H17K C173 H17L 109.5 . . ?
H17K C173 H17M 109.5 . . ?
H17L C173 H17M 109.5 . . ?
C191 C173 H17K 109.5 . . ?
C191 C173 H17L 109.5 . . ?
C191 C173 H17M 109.5 . . ?
H17N C175 H17O 109.5 . . ?
H17N C175 H17P 109.5 . . ?
H17O C175 H17P 109.5 . . ?
C191 C175 H17N 109.5 . . ?
C191 C175 H17O 109.5 . . ?
C191 C175 H17P 109.5 . . ?
C66 C87 H87A 108.4 . . ?
C66 C87 H87B 108.4 . . ?
C90 C87 C66 115.7(5) . . ?
C90 C87 H87A 108.4 . . ?
C90 C87 H87B 108.4 . . ?
H87A C87 H87B 107.4 . . ?
H11J C11 H11K 109.5 . . ?
H11J C11 H11L 109.5 . . ?
H11K C11 H11L 109.5 . . ?
C191 C11 H11J 109.5 . . ?
C191 C11 H11K 109.5 . . ?
C191 C11 H11L 109.5 . . ?
C50 C177 C161 120.4(5) . . ?
C174 C177 C50 119.0(5) . . ?
C174 C177 C161 120.3(5) . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C191 C89 H89A 109.5 . . ?
C191 C89 H89B 109.5 . . ?
C191 C89 H89C 109.5 . . ?
C7 C179 H17Q 109.5 . . ?
C7 C179 H17R 109.5 . . ?
C7 C179 H17S 109.5 . . ?
H17Q C179 H17R 109.5 . . ?
H17Q C179 H17S 109.5 . . ?
H17R C179 H17S 109.5 . . ?
C184 C45 C35 122.0(5) . . ?
C184 C45 H45 119.0 . . ?
C35 C45 H45 119.0 . . ?
C72 C181 H181 118.9 . . ?
C72 C181 C47 122.2(6) . . ?
C47 C181 H181 118.9 . . ?
C117 C91 H91A 109.5 . . ?
C117 C91 H91B 109.5 . . ?
C117 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C104 C183 C27 106.7(5) . . ?
C104 C183 C113 110.4(6) . . ?
C27 C183 C113 105.7(7) . . ?
C51 C183 C104 111.2(6) . . ?
C51 C183 C27 110.4(7) . . ?
C51 C183 C113 112.2(6) . . ?
C15 C185 C170 122.1(5) . . ?
C187 C185 C170 118.5(8) . . ?
C187 C185 C15 118.4(6) . . ?
C188 C23 C154 108.5(5) . . ?
C188 C23 C192 111.9(6) . . ?
C188 C23 C101 108.7(6) . . ?
C192 C23 C154 105.7(6) . . ?
C101 C23 C154 109.8(5) . . ?
C101 C23 C192 112.1(6) . . ?
C147 C187 C185 121.5(8) . . ?
C147 C187 H187 119.3 . . ?
C185 C187 H187 119.3 . . ?
C68 C93 C176 124.8(5) . . ?
C68 C93 C99 117.2(6) . . ?
C99 C93 C176 118.0(6) . . ?
C158 C47 C7 120.9(7) . . ?
C158 C47 C181 117.4(6) . . ?
C181 C47 C7 121.7(7) . . ?
C7 C189 H18J 109.5 . . ?
C7 C189 H18K 109.5 . . ?
C7 C189 H18L 109.5 . . ?
H18J C189 H18K 109.5 . . ?
H18J C189 H18L 109.5 . . ?
H18K C189 H18L 109.5 . . ?
C7 C95 H95A 109.5 . . ?
C7 C95 H95B 109.5 . . ?
C7 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C56 C191 C89 101.6(14) . . ?
C171 C191 C175 102.4(13) . . ?
C171 C191 C11 100.2(14) . . ?
C171 C191 C197 111.6(12) . . ?
C173 C191 C56 117.4(12) . . ?
C173 C191 C89 93.2(18) . . ?
C173 C191 C197 127.0(11) . . ?
C175 C191 C11 123.3(11) . . ?
C197 C191 C56 111.5(10) . . ?
C197 C191 C175 109.3(10) . . ?
C197 C191 C11 109.2(8) . . ?
C197 C191 C89 95.8(10) . . ?
C110 C112 H11M 109.5 . . ?
C110 C112 H11N 109.5 . . ?
C110 C112 H11O 109.5 . . ?
H11M C112 H11N 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
H19M C193 H19N 109.5 . . ?
H19M C193 H19O 109.5 . . ?
H19N C193 H19O 109.5 . . ?
C199 C193 H19M 109.5 . . ?
C199 C193 H19N 109.5 . . ?
C199 C193 H19O 109.5 . . ?
C110 C97 H97A 109.5 . . ?
C110 C97 H97B 109.5 . . ?
C110 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C110 C195 H19P 109.5 . . ?
C110 C195 H19Q 109.5 . . ?
C110 C195 H19R 109.5 . . ?
H19P C195 H19Q 109.5 . . ?
H19P C195 H19R 109.5 . . ?
H19Q C195 H19R 109.5 . . ?
C106 C49 C162 103.5(6) . . ?
C106 C49 C165 102.9(7) . . ?
C164 C49 C106 114.9(8) . . ?
C164 C49 C81 114.5(13) . . ?
C164 C49 C165 106.6(13) . . ?
C215 C49 C106 111.6(8) . . ?
C215 C49 C162 108.8(13) . . ?
C215 C49 C163 119.6(11) . . ?
C81 C49 C106 112.9(8) . . ?
C81 C49 C165 103.4(14) . . ?
C163 C49 C106 111.9(7) . . ?
C163 C49 C162 99.2(10) . . ?
C156 C197 C191 124.1(7) . . ?
C156 C197 C99 116.8(6) . . ?
C99 C197 C191 118.7(7) . . ?
C93 C99 H99 118.4 . . ?
C197 C99 C93 123.3(7) . . ?
C197 C99 H99 118.4 . . ?
C184 C199 C59 108.3(8) . . ?
C184 C199 C193 110.8(5) . . ?
C105 C199 C184 114.1(7) . . ?
C105 C199 C59 101.5(7) . . ?
C105 C199 C193 114.5(8) . . ?
C193 C199 C59 106.8(7) . . ?
C55 C25 H25A 109.5 . . ?
C55 C25 H25B 109.5 . . ?
C55 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C208 C201 H20G 109.5 . . ?
C208 C201 H20H 109.5 . . ?
C208 C201 H20I 109.5 . . ?
H20G C201 H20H 109.5 . . ?
H20G C201 H20I 109.5 . . ?
H20H C201 H20I 109.5 . . ?
C23 C101 H10J 109.5 . . ?
C23 C101 H10K 109.5 . . ?
C23 C101 H10L 109.5 . . ?
H10J C101 H10K 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
C152 C203 H203 119.0 . . ?
C53 C203 C152 121.9(6) . . ?
C53 C203 H203 119.0 . . ?
C183 C51 H51A 109.5 . . ?
C183 C51 H51B 109.5 . . ?
C183 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C178 C205 H20J 109.5 . . ?
C178 C205 H20K 109.5 . . ?
C178 C205 H20L 109.5 . . ?
H20J C205 H20K 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
C194 C103 H10M 109.5 . . ?
C194 C103 H10N 109.5 . . ?
C194 C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C39 C207 H20M 109.5 . . ?
C39 C207 H20N 109.5 . . ?
C39 C207 H20O 109.5 . . ?
H20M C207 H20N 109.5 . . ?
H20M C207 H20O 109.5 . . ?
H20N C207 H20O 109.5 . . ?
C210 O37 Ti2 153.0(9) . . ?
H20P C209 H20Q 109.5 . . ?
H20P C209 H20R 109.5 . . ?
H20Q C209 H20R 109.5 . . ?
C210 C209 H20P 110.7 . . ?
C210 C209 H20Q 110.2 . . ?
C210 C209 H20R 107.3 . . ?
O37 C210 C209 118.6(12) . . ?
O37 C210 C211 107.0(13) . . ?
C209 C210 C211 131.1(16) . . ?
H21G C212 H21H 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
C213 C212 H21G 109.5 . . ?
C213 C212 H21H 109.5 . . ?
C213 C212 H21I 109.5 . . ?
H21J C214 H21K 109.5 . . ?
H21J C214 H21L 109.5 . . ?
H21K C214 H21L 109.5 . . ?
C213 C214 H21J 109.5 . . ?
C213 C214 H21K 109.5 . . ?
C213 C214 H21L 109.5 . . ?
C210 C211 H21M 109.5 . . ?
C210 C211 H21N 109.5 . . ?
C210 C211 H21O 109.5 . . ?
H21M C211 H21N 109.5 . . ?
H21M C211 H21O 109.5 . . ?
H21N C211 H21O 109.5 . . ?
O27 C213 C212 111.2(14) . . ?
O27 C213 C214 110.4(15) . . ?
C212 C213 C214 131.0(18) . . ?
C159 C2 H2A 109.5 . . ?
C159 C2 H2B 109.5 . . ?
C159 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C159 C6 H6A 109.5 . . ?
C159 C6 H6B 109.5 . . ?
C159 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C159 C4 H4A 109.5 . . ?
C159 C4 H4B 109.5 . . ?
C159 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C159 C1 H1A 109.5 . . ?
C159 C1 H1B 109.5 . . ?
C159 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C159 C3 H3A 109.5 . . ?
C159 C3 H3B 109.5 . . ?
C159 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C159 C5 H5A 109.5 . . ?
C159 C5 H5B 109.5 . . ?
C159 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C134 O29A Ti2 152.5(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti2 O29 C134 -113.1(7) . . . . ?
Ti1 Ti2 O15 C33 -62.6(10) . . . . ?
Ti1 Ti2 O29A C134 47(2) . . . . ?
Ti1 O8 C19 O8 174.1(2) . . . 2_656 ?
Ti1 O8 C19 C67 -5.9(2) . . . . ?
Ti1 O9 C68 C145 105.6(5) . . . . ?
Ti1 O9 C68 C93 -74.4(7) . . . . ?
Ti1 O5 C67 O5 -176.4(2) . . . 2_656 ?
Ti1 O5 C67 C19 3.6(2) . . . . ?
Ti1 O21 C28 C12 117.5(5) . . . . ?
Ti1 O21 C28 C84 -66.4(7) . . . . ?
Ti1 O23 C15 C13 98.8(9) . . . . ?
Ti1 O23 C15 C185 -76.7(7) . . . . ?
Ti2 Ti1 O32 Ti3 -144.0(4) . . . . ?
Ti2 Ti1 O21 C28 -95.0(5) . . . . ?
Ti2 Ti1 O23 C15 -121.8(6) . . . . ?
Ti2 Ti3 O13 C39 73.6(19) . . . . ?
Ti2 Ti3 O33 C124 165.4(5) . . . . ?
Ti2 O9 C68 C145 -77.7(6) . . . . ?
Ti2 O9 C68 C93 102.2(6) . . . . ?
Ti2 O29 C134 C44 -109.3(7) . . . . ?
Ti2 O29 C134 C74 86.8(9) . . . . ?
Ti2 O15 C33 O7 -1.2(15) . . . . ?
Ti2 O15 C33 C139 -167.3(11) . . . . ?
Ti2 O31 C135 O133 -109(2) . . . . ?
Ti2 O31 C135 C17 131(2) . . . . ?
Ti2 O37 C210 C209 -25(3) . . . . ?
Ti2 O37 C210 C211 173.9(15) . . . . ?
Ti3 Ti2 O29 C134 164.8(6) . . . . ?
Ti3 Ti2 O15 C33 8.4(9) . . . . ?
Ti3 Ti2 O29A C134 -74.0(19) . . . . ?
Ti3 Ti4 O10 C69 -95.8(4) . . . . ?
Ti3 Ti4 O26 Ti2 -148.1(5) . . . . ?
Ti3 Ti4 O28 C40 -119.0(4) . . . . ?
Ti3 O30 C77 C118 101.7(5) . . . . ?
Ti3 O30 C77 C35 -77.8(5) . . . . ?
Ti3 O13 C39 C29 -110.2(18) . . . . ?
Ti3 O13 C39 C207 124.9(17) . . . . ?
Ti3 O7 C33 Ti2 -13.3(8) . . . . ?
Ti3 O7 C33 O15 -12.7(14) . . . . ?
Ti3 O7 C33 C139 153.8(10) . . . . ?
Ti3 O33 C124 C24 82.2(7) . . . . ?
Ti3 O33 C124 C78 -104.9(7) . . . . ?
Ti4 Ti3 O13 C39 -32(2) . . . . ?
Ti4 Ti3 O33 C124 -116.3(6) . . . . ?
Ti4 O10 C69 C16 117.2(4) . . . . ?
Ti4 O10 C69 C64 -64.5(6) . . . . ?
Ti4 O16 C131 O4 -179.3(3) . . . . ?
Ti4 O16 C131 C65 0.5(4) . . . . ?
Ti4 O20 C65 O22 178.1(3) . . . . ?
Ti4 O20 C65 C131 -3.0(4) . . . . ?
Ti4 O28 C40 C32 -77.9(6) . . . . ?
Ti4 O28 C40 C86 98.2(6) . . . . ?
Ti4 O30 C77 C118 -76.3(6) . . . . ?
Ti4 O30 C77 C35 104.2(5) . . . . ?
Ti5 Ti6 O25 C153 27.8(16) . . . . ?
Ti5 Ti6 O38 C204 -67.4(5) . . . . ?
Ti5 O4 C131 O16 -179.8(3) . . . . ?
Ti5 O4 C131 C65 0.4(4) . . . . ?
Ti5 O18 C8 C10 111.1(4) . . . . ?
Ti5 O18 C8 C66 -68.2(6) . . . . ?
Ti5 O22 C65 O20 177.7(3) . . . . ?
Ti5 O22 C65 C131 -1.2(4) . . . . ?
Ti5 O24 C18 C20 109.7(5) . . . . ?
Ti5 O24 C18 C92 -69.6(6) . . . . ?
Ti5 O19 C46 C90 96.6(6) . . . . ?
Ti5 O19 C46 C79 -79.2(6) . . . . ?
Ti6 Ti5 O6 Ti7 -148.4(4) . . . . ?
Ti6 Ti5 O24 C18 -92.4(4) . . . . ?
Ti6 Ti5 O19 C46 -122.9(5) . . . . ?
Ti6 Ti7 O11 C30 166.2(4) . . . . ?
Ti6 Ti7 O3 C208 74.9(10) . . . . ?
Ti6 O18 C8 C10 -74.0(5) . . . . ?
Ti6 O18 C8 C66 106.6(4) . . . . ?
Ti6 O25 C153 C60 -45.4(18) . . . . ?
Ti6 O25 C153 C149 135.9(12) . . . . ?
Ti6 O27 C213 C212 -39(4) . . . . ?
Ti6 O27 C213 C214 167.8(18) . . . . ?
Ti6 O38 C204 O35 6.1(10) . . . . ?
Ti6 O38 C204 C107 -173.2(5) . . . . ?
Ti7 Ti6 O25 C153 -110.7(13) . . . . ?
Ti7 Ti6 O38 C204 4.1(5) . . . . ?
Ti7 Ti8 O12 Ti6 -147.4(4) . . . . ?
Ti7 Ti8 O34 C71 -122.4(5) . . . . ?
Ti7 Ti8 O36 C50 -88.8(5) . . . . ?
Ti7 O14 C22 C52 -80.2(5) . . . . ?
Ti7 O14 C22 C128 98.8(5) . . . . ?
Ti7 O11 C30 C98 -99.3(6) . . . . ?
Ti7 O11 C30 C37 83.9(6) . . . . ?
Ti7 O3 C208 C180 127.3(9) . . . . ?
Ti7 O3 C208 C201 -102.8(11) . . . . ?
Ti7 O35 C204 O38 -19.4(11) . . . . ?
Ti7 O35 C204 C107 159.8(5) . . . . ?
Ti8 Ti7 O11 C30 -119.2(5) . . . . ?
Ti8 Ti7 O3 C208 -36.9(11) . . . . ?
Ti8 O1 C108 O1 -178.4(2) . . . 2_656 ?
Ti8 O1 C108 C125 1.6(2) . . . . ?
Ti8 O14 C22 C52 101.1(5) . . . . ?
Ti8 O14 C22 C128 -79.9(6) . . . . ?
Ti8 O34 C71 C72 -78.2(6) . . . . ?
Ti8 O34 C71 C96 100.3(6) . . . . ?
Ti8 O36 C50 C152 -62.5(7) . . . . ?
Ti8 O36 C50 C177 119.6(5) . . . . ?
Ti8 O2 C125 O2 176.39(19) . . . 2_656 ?
Ti8 O2 C125 C108 -3.60(19) . . . . ?
O1 Ti8 O12 Ti6 173.5(2) . . . . ?
O1 Ti8 O12 Ti7 -39.0(4) . . . . ?
O1 Ti8 O34 C71 -2.5(5) . . . . ?
O1 Ti8 O36 C50 111.4(4) . . . . ?
O1 C108 C125 O2 1.39(19) . . . . ?
O1 C108 C125 O2 -178.61(19) 2_656 . . . ?
O1 C108 C125 O2 1.39(19) 2_656 . . 2_656 ?
O1 C108 C125 O2 -178.60(19) . . . 2_656 ?
O4 Ti5 O6 Ti6 -15.5(4) . . . . ?
O4 Ti5 O6 Ti7 -163.8(3) . . . . ?
O4 Ti5 O24 C18 116.6(4) . . . . ?
O4 Ti5 O19 C46 -3.4(5) . . . . ?
O6 Ti5 O24 C18 -75.9(4) . . . . ?
O6 Ti5 O19 C46 -162.3(5) . . . . ?
O6 Ti6 O25 C153 -14.5(18) . . . . ?
O6 Ti6 O38 C204 -31.5(5) . . . . ?
O6 Ti7 O11 C30 129.0(5) . . . . ?
O6 Ti7 O3 C208 111.2(10) . . . . ?
O8 Ti1 O32 Ti2 -83.43(15) . . . . ?
O8 Ti1 O32 Ti3 132.5(3) . . . . ?
O8 Ti1 O21 C28 -172.1(5) . . . . ?
O8 Ti1 O23 C15 5.5(10) . . . . ?
O8 C19 C67 O5 -178.4(2) 2_656 . . . ?
O8 C19 C67 O5 1.6(2) . . . . ?
O8 C19 C67 O5 1.6(2) 2_656 . . 2_656 ?
O8 C19 C67 O5 -178.4(2) . . . 2_656 ?
O10 Ti4 O26 Ti2 41.3(4) . . . . ?
O10 Ti4 O26 Ti3 -170.67(15) . . . . ?
O10 Ti4 O28 C40 96.2(4) . . . . ?
O12 Ti6 O25 C153 -122.7(14) . . . . ?
O12 Ti6 O38 C204 46.3(5) . . . . ?
O12 Ti7 O11 C30 -154.2(5) . . . . ?
O12 Ti7 O3 C208 12.3(13) . . . . ?
O12 Ti8 O34 C71 -161.7(5) . . . . ?
O12 Ti8 O36 C50 -85.6(4) . . . . ?
O14 Ti7 O11 C30 -79.3(5) . . . . ?
O14 Ti7 O3 C208 -55.3(10) . . . . ?
O14 Ti8 O12 Ti6 -145.7(4) . . . . ?
O14 Ti8 O12 Ti7 1.77(13) . . . . ?
O14 Ti8 O34 C71 -86.8(5) . . . . ?
O14 C22 C52 C82 0.4(7) . . . . ?
O14 C22 C52 C132 179.9(5) . . . . ?
O14 C22 C128 C142 0.3(8) . . . . ?
O14 C22 C128 C160 178.9(5) . . . . ?
O16 Ti4 O10 C69 109.6(4) . . . . ?
O16 Ti4 O26 Ti2 -178.5(2) . . . . ?
O16 Ti4 O26 Ti3 -30.4(4) . . . . ?
O16 Ti4 O28 C40 -0.1(4) . . . . ?
O18 Ti5 O6 Ti6 10.72(14) . . . . ?
O18 Ti5 O6 Ti7 -137.6(4) . . . . ?
O18 Ti5 O19 C46 -85.9(5) . . . . ?
O18 Ti6 O25 C153 56.7(15) . . . . ?
O18 Ti6 O38 C204 -105.7(5) . . . . ?
O18 C8 C10 C26 0.1(7) . . . . ?
O18 C8 C10 C54 -179.2(4) . . . . ?
O18 C8 C66 C122 179.1(5) . . . . ?
O18 C8 C66 C87 -2.2(8) . . . . ?
O20 Ti4 O10 C69 -173.6(4) . . . . ?
O20 Ti4 O26 Ti2 127.5(3) . . . . ?
O20 Ti4 O26 Ti3 -84.48(16) . . . . ?
O20 Ti4 O28 C40 5.9(8) . . . . ?
O20 C65 C131 O4 -178.5(3) . . . . ?
O20 C65 C131 O16 1.7(5) . . . . ?
O22 Ti5 O6 Ti6 -76.38(15) . . . . ?
O22 Ti5 O6 Ti7 135.3(3) . . . . ?
O22 Ti5 O24 C18 -166.7(4) . . . . ?
O22 Ti5 O19 C46 4.4(8) . . . . ?
O22 C65 C131 O4 0.6(5) . . . . ?
O22 C65 C131 O16 -179.3(3) . . . . ?
O24 Ti5 O6 Ti6 -162.92(14) . . . . ?
O24 Ti5 O6 Ti7 48.7(4) . . . . ?
O24 Ti5 O19 C46 91.7(5) . . . . ?
O24 C18 C20 C34 7.5(7) . . . . ?
O24 C18 C20 C41 -175.8(5) . . . . ?
O24 C18 C92 C130 -10.8(8) . . . . ?
O24 C18 C92 C150 176.9(5) . . . . ?
O26 Ti2 O29 C134 129.2(7) . . . . ?
O26 Ti2 O15 C33 50.3(10) . . . . ?
O26 Ti2 O29A C134 -94.2(18) . . . . ?
O26 Ti3 O13 C39 24(2) . . . . ?
O26 Ti3 O33 C124 -151.5(5) . . . . ?
O26 Ti4 O10 C69 -86.6(4) . . . . ?
O26 Ti4 O28 C40 -158.5(4) . . . . ?
O28 Ti4 O10 C69 20.6(4) . . . . ?
O28 Ti4 O26 Ti2 -56.3(4) . . . . ?
O28 Ti4 O26 Ti3 91.76(17) . . . . ?
O28 C40 C86 C144 -2.9(7) . . . . ?
O28 C40 C86 C155 -178.6(4) . . . . ?
O30 Ti3 O13 C39 -51.9(19) . . . . ?
O30 Ti3 O33 C124 -76.3(6) . . . . ?
O30 Ti4 O26 Ti2 -141.5(4) . . . . ?
O30 Ti4 O26 Ti3 6.60(15) . . . . ?
O30 Ti4 O28 C40 -83.7(4) . . . . ?
O32 Ti1 O21 C28 -83.7(5) . . . . ?
O32 Ti1 O23 C15 -161.1(6) . . . . ?
O32 Ti2 O29 C134 -149.4(7) . . . . ?
O32 Ti2 O15 C33 -27.6(10) . . . . ?
O32 Ti2 O29A C134 8(3) . . . . ?
O32 Ti3 O13 C39 111.4(19) . . . . ?
O32 Ti3 O33 C124 129.4(6) . . . . ?
O34 Ti8 O12 Ti6 -62.1(4) . . . . ?
O34 Ti8 O12 Ti7 85.30(16) . . . . ?
O34 Ti8 O36 C50 21.8(4) . . . . ?
O36 Ti8 O12 Ti6 35.8(4) . . . . ?
O36 Ti8 O12 Ti7 -176.80(15) . . . . ?
O36 Ti8 O34 C71 93.2(5) . . . . ?
O36 C50 C152 C157 -11.4(10) . . . . ?
O36 C50 C152 C203 -179.8(7) . . . . ?
O36 C50 C177 C174 -178.6(6) . . . . ?
O36 C50 C177 C161 7.9(8) . . . . ?
O9 Ti1 O32 Ti2 6.47(15) . . . . ?
O9 Ti1 O32 Ti3 -137.6(3) . . . . ?
O9 Ti1 O23 C15 -85.4(6) . . . . ?
O9 Ti2 O29 C134 -73.4(7) . . . . ?
O9 Ti2 O15 C33 -99.9(9) . . . . ?
O9 Ti2 O29A C134 76(2) . . . . ?
O9 C68 C145 C62 -0.3(8) . . . . ?
O9 C68 C145 C156 178.9(5) . . . . ?
O9 C68 C93 C176 0.3(10) . . . . ?
O9 C68 C93 C99 -179.9(6) . . . . ?
O19 Ti5 O6 Ti6 100.13(16) . . . . ?
O19 Ti5 O6 Ti7 -48.2(4) . . . . ?
O19 Ti5 O24 C18 28.7(4) . . . . ?
O19 C46 C90 C120 -179.6(5) . . . . ?
O19 C46 C90 C87 -2.2(7) . . . . ?
O19 C46 C79 C130 9.8(8) . . . . ?
O19 C46 C79 C136 -180.0(5) . . . . ?
O5 Ti1 O32 Ti2 -25.9(4) . . . . ?
O5 Ti1 O32 Ti3 -170.0(3) . . . . ?
O5 Ti1 O21 C28 110.6(5) . . . . ?
O5 Ti1 O23 C15 -1.9(6) . . . . ?
O21 Ti1 O32 Ti2 -168.59(16) . . . . ?
O21 Ti1 O32 Ti3 47.4(4) . . . . ?
O21 Ti1 O23 C15 93.0(6) . . . . ?
O21 C28 C84 C100 -179.7(5) . . . . ?
O21 C28 C84 C170 -6.3(10) . . . . ?
O11 Ti7 O3 C208 -150.9(10) . . . . ?
O11 C30 C98 C34 2.9(7) . . . . ?
O11 C30 C98 C146 -176.4(4) . . . . ?
O11 C30 C37 C80 177.4(5) . . . . ?
O11 C30 C37 C82 -2.4(7) . . . . ?
O23 Ti1 O32 Ti2 93.31(17) . . . . ?
O23 Ti1 O32 Ti3 -50.7(4) . . . . ?
O23 Ti1 O21 C28 22.2(5) . . . . ?
O23 C15 C185 C170 10.3(10) . . . . ?
O23 C15 C185 C187 178.6(7) . . . . ?
O3 Ti7 O11 C30 19.1(5) . . . . ?
O25 Ti6 O38 C204 157.4(5) . . . . ?
O13 Ti3 O33 C124 24.8(6) . . . . ?
O27 Ti6 O25 C153 -40.4(15) . . . . ?
O7 Ti3 O13 C39 32.1(19) . . . . ?
O7 Ti3 O33 C124 28.3(11) . . . . ?
O15 Ti2 O29A C134 164.3(19) . . . . ?
O31 Ti2 O29 C134 24.4(8) . . . . ?
O2 Ti8 O12 Ti6 122.7(3) . . . . ?
O2 Ti8 O12 Ti7 -89.91(14) . . . . ?
O2 Ti8 O34 C71 -2.8(9) . . . . ?
O2 Ti8 O36 C50 -171.5(4) . . . . ?
O33 Ti3 O13 C39 -149.0(19) . . . . ?
O38 Ti6 O25 C153 144.4(15) . . . . ?
O35 Ti7 O3 C208 30.6(10) . . . . ?
C60 C14 C42 C36 -4.6(8) . . . . ?
C60 C14 C42 C138 -179.9(6) . . . . ?
C8 C10 C26 C60 103.1(5) . . . . ?
C8 C10 C54 C85 -0.2(8) . . . . ?
C8 C66 C122 C85 0.4(9) . . . . ?
C8 C66 C87 C90 95.8(6) . . . . ?
C10 C8 C66 C122 -0.2(7) . . . . ?
C10 C8 C66 C87 178.5(5) . . . . ?
C10 C54 C85 C122 0.4(9) . . . . ?
C10 C54 C85 C178 179.1(6) . . . . ?
C12 C28 C84 C100 -3.8(9) . . . . ?
C12 C28 C84 C170 169.5(6) . . . . ?
C12 C48 C78 C124 100.3(6) . . . . ?
C12 C48 C78 C83 -83.8(6) . . . . ?
C14 C60 C26 C10 102.0(5) . . . . ?
C14 C60 C153 O25 -169.7(6) . . . . ?
C14 C60 C153 C149 9.0(8) . . . . ?
C14 C42 C138 C196 114.9(7) . . . . ?
C14 C42 C138 C198 -128.6(7) . . . . ?
C14 C42 C138 C200 -6.3(10) . . . . ?
C16 C88 C126 C114 0.6(10) . . . . ?
C16 C88 C126 C206 -178.1(7) . . . . ?
C18 C20 C34 C98 -146.9(5) . . . . ?
C18 C20 C41 C154 -0.2(9) . . . . ?
C18 C92 C130 C79 98.4(6) . . . . ?
C18 C92 C150 C154 -1.8(9) . . . . ?
C20 C18 C92 C130 169.8(5) . . . . ?
C20 C18 C92 C150 -2.5(8) . . . . ?
C20 C34 C98 C30 100.6(5) . . . . ?
C20 C34 C98 C146 -80.1(6) . . . . ?
C22 C52 C82 C37 97.2(6) . . . . ?
C22 C52 C132 C172 -0.6(9) . . . . ?
C22 C128 C142 C96 94.7(7) . . . . ?
C22 C128 C160 C172 3.3(10) . . . . ?
C24 C38 C35 C77 101.6(5) . . . . ?
C24 C38 C35 C45 -77.8(6) . . . . ?
C26 C60 C14 C42 175.7(5) . . . . ?
C26 C60 C153 O25 11.9(8) . . . . ?
C26 C60 C153 C149 -169.4(5) . . . . ?
C26 C10 C54 C85 -179.5(5) . . . . ?
C28 C12 C48 C78 -140.8(5) . . . . ?
C28 C12 C73 C58 -1.1(8) . . . . ?
C28 C84 C100 C58 2.3(10) . . . . ?
C28 C84 C170 C185 94.9(8) . . . . ?
C30 C98 C146 C106 -0.9(8) . . . . ?
C32 C40 C86 C144 173.0(5) . . . . ?
C32 C40 C86 C155 -2.7(8) . . . . ?
C32 C70 C104 C155 -1.4(8) . . . . ?
C32 C70 C104 C183 -179.8(5) . . . . ?
C34 C20 C41 C154 176.4(6) . . . . ?
C34 C98 C146 C106 179.7(5) . . . . ?
C36 C42 C138 C196 -60.3(7) . . . . ?
C36 C42 C138 C198 56.2(8) . . . . ?
C36 C42 C138 C200 178.5(7) . . . . ?
C36 C149 C153 O25 171.1(6) . . . . ?
C36 C149 C153 C60 -7.6(8) . . . . ?
C36 C149 C161 C177 -93.6(6) . . . . ?
C38 C24 C124 O33 -4.1(8) . . . . ?
C38 C24 C124 C78 -176.9(5) . . . . ?
C38 C24 C43 C140 178.0(5) . . . . ?
C38 C35 C77 O30 -3.3(7) . . . . ?
C38 C35 C77 C118 177.2(5) . . . . ?
C38 C35 C45 C184 -179.7(6) . . . . ?
C40 C32 C70 C104 -1.0(8) . . . . ?
C40 C32 C94 C64 -57.0(7) . . . . ?
C40 C86 C144 C118 -89.4(6) . . . . ?
C40 C86 C155 C104 0.1(8) . . . . ?
C42 C36 C149 C153 -0.2(8) . . . . ?
C42 C36 C149 C161 -177.0(5) . . . . ?
C44 C102 C116 C76 5.4(9) . . . . ?
C44 C102 C116 C194 -177.2(6) . . . . ?
C44 C134 O29A Ti2 126.4(16) . . . . ?
C46 C90 C120 C148 0.4(9) . . . . ?
C46 C90 C87 C66 -89.0(6) . . . . ?
C48 C12 C28 O21 3.9(8) . . . . ?
C48 C12 C28 C84 -172.1(5) . . . . ?
C48 C12 C73 C58 174.2(5) . . . . ?
C48 C78 C124 O33 3.8(8) . . . . ?
C48 C78 C124 C24 176.4(5) . . . . ?
C48 C78 C83 C140 -176.8(6) . . . . ?
C50 C152 C157 C72 98.2(8) . . . . ?
C50 C152 C203 C53 1.2(15) . . . . ?
C52 C22 C128 C142 179.3(5) . . . . ?
C52 C22 C128 C160 -2.1(9) . . . . ?
C52 C82 C37 C30 -91.5(6) . . . . ?
C52 C82 C37 C80 88.7(6) . . . . ?
C52 C132 C172 C160 1.7(11) . . . . ?
C52 C132 C172 C159 -173.4(7) . . . . ?
C54 C10 C26 C60 -77.6(6) . . . . ?
C56 C191 C197 C156 0.1(18) . . . . ?
C56 C191 C197 C99 -172.4(14) . . . . ?
C62 C74 C76 C116 178.0(5) . . . . ?
C62 C74 C134 O29 -10.3(9) . . . . ?
C62 C74 C134 C44 -173.9(5) . . . . ?
C62 C74 C134 O29A 31.5(13) . . . . ?
C64 C114 C126 C88 0.7(11) . . . . ?
C64 C114 C126 C206 179.3(7) . . . . ?
C66 C8 C10 C26 179.4(4) . . . . ?
C66 C8 C10 C54 0.1(7) . . . . ?
C66 C122 C85 C54 -0.5(9) . . . . ?
C66 C122 C85 C178 -179.2(6) . . . . ?
C68 C93 C99 C197 1.7(13) . . . . ?
C70 C32 C40 O28 179.0(4) . . . . ?
C70 C32 C40 C86 3.1(8) . . . . ?
C70 C32 C94 C64 133.4(5) . . . . ?
C70 C104 C155 C86 1.8(8) . . . . ?
C70 C104 C183 C27 -68.0(8) . . . . ?
C70 C104 C183 C113 177.6(6) . . . . ?
C70 C104 C183 C51 52.4(8) . . . . ?
C72 C181 C47 C158 -2.1(11) . . . . ?
C72 C181 C47 C7 174.9(8) . . . . ?
C74 C62 C145 C68 100.9(6) . . . . ?
C74 C62 C145 C156 -78.2(7) . . . . ?
C74 C76 C116 C102 -5.3(9) . . . . ?
C74 C76 C116 C194 177.2(6) . . . . ?
C74 C134 O29A Ti2 -78(2) . . . . ?
C76 C74 C134 O29 166.4(7) . . . . ?
C76 C74 C134 C44 2.8(8) . . . . ?
C76 C74 C134 O29A -151.8(12) . . . . ?
C76 C116 C194 C190 178.7(7) . . . . ?
C76 C116 C194 C31 49.6(10) . . . . ?
C76 C116 C194 C103 -66.6(9) . . . . ?
C80 C106 C146 C98 0.5(9) . . . . ?
C80 C106 C49 C162 116.6(8) . . . . ?
C80 C106 C49 C164 50.1(15) . . . . ?
C80 C106 C49 C215 -126.5(13) . . . . ?
C80 C106 C49 C81 -176.1(14) . . . . ?
C80 C106 C49 C163 10.6(13) . . . . ?
C80 C106 C49 C165 -65.3(10) . . . . ?
C82 C52 C132 C172 178.9(6) . . . . ?
C84 C170 C185 C15 -58.3(9) . . . . ?
C84 C170 C185 C187 133.3(7) . . . . ?
C88 C16 C69 O10 -176.7(5) . . . . ?
C88 C16 C69 C64 5.1(8) . . . . ?
C88 C16 C151 C44 42.2(7) . . . . ?
C88 C126 C206 C121 111.2(9) . . . . ?
C88 C126 C206 C61 58.4(17) . . . . ?
C88 C126 C206 C123 -150.4(9) . . . . ?
C88 C126 C206 C167 3.2(15) . . . . ?
C88 C126 C206 C21 -59.7(12) . . . . ?
C90 C46 C79 C130 -165.7(5) . . . . ?
C90 C46 C79 C136 4.5(8) . . . . ?
C90 C120 C148 C136 2.4(9) . . . . ?
C90 C120 C148 C166 179.3(6) . . . . ?
C92 C18 C20 C34 -173.1(5) . . . . ?
C92 C18 C20 C41 3.5(8) . . . . ?
C92 C130 C79 C46 -56.3(7) . . . . ?
C92 C130 C79 C136 133.9(5) . . . . ?
C92 C150 C154 C41 4.9(10) . . . . ?
C92 C150 C154 C23 -176.4(6) . . . . ?
C94 C32 C40 O28 9.1(7) . . . . ?
C94 C32 C40 C86 -166.9(5) . . . . ?
C94 C32 C70 C104 169.2(5) . . . . ?
C94 C64 C114 C126 -171.6(6) . . . . ?
C94 C64 C69 O10 -9.7(8) . . . . ?
C94 C64 C69 C16 168.5(5) . . . . ?
C96 C158 C47 C7 -174.3(8) . . . . ?
C96 C158 C47 C181 2.8(11) . . . . ?
C98 C30 C37 C80 0.7(8) . . . . ?
C98 C30 C37 C82 -179.1(5) . . . . ?
C100 C58 C110 C112 -179.9(6) . . . . ?
C100 C58 C110 C97 57.5(8) . . . . ?
C100 C58 C110 C195 -59.7(7) . . . . ?
C100 C58 C73 C12 -0.4(9) . . . . ?
C100 C84 C170 C185 -92.0(8) . . . . ?
C102 C44 C134 O29 -165.9(7) . . . . ?
C102 C44 C134 C74 -2.8(8) . . . . ?
C102 C44 C134 O29A 152.2(11) . . . . ?
C102 C44 C151 C16 -89.5(6) . . . . ?
C102 C116 C194 C190 1.4(11) . . . . ?
C102 C116 C194 C31 -127.8(8) . . . . ?
C102 C116 C194 C103 116.0(8) . . . . ?
C106 C80 C37 C30 -1.1(8) . . . . ?
C106 C80 C37 C82 178.6(5) . . . . ?
C110 C58 C100 C84 177.4(6) . . . . ?
C110 C58 C73 C12 -177.9(5) . . . . ?
C114 C64 C94 C32 -89.1(6) . . . . ?
C114 C64 C69 O10 177.9(5) . . . . ?
C114 C64 C69 C16 -3.9(8) . . . . ?
C114 C126 C206 C121 -67.4(10) . . . . ?
C114 C126 C206 C61 -120.2(15) . . . . ?
C114 C126 C206 C123 31.0(13) . . . . ?
C114 C126 C206 C167 -175.4(11) . . . . ?
C114 C126 C206 C21 121.8(11) . . . . ?
C118 C168 C184 C45 -2.1(11) . . . . ?
C118 C168 C184 C199 172.4(7) . . . . ?
C120 C90 C87 C66 88.2(7) . . . . ?
C120 C148 C166 C109 -60.0(9) . . . . ?
C120 C148 C166 C111 -177.7(7) . . . . ?
C120 C148 C166 C57 62.8(9) . . . . ?
C122 C66 C87 C90 -85.5(7) . . . . ?
C124 C24 C38 C35 -86.8(6) . . . . ?
C124 C24 C43 C140 2.0(9) . . . . ?
C124 C78 C83 C140 -0.8(9) . . . . ?
C128 C22 C52 C82 -178.6(5) . . . . ?
C128 C22 C52 C132 0.9(8) . . . . ?
C128 C160 C172 C132 -3.0(11) . . . . ?
C128 C160 C172 C159 171.9(8) . . . . ?
C130 C92 C150 C154 -174.2(6) . . . . ?
C132 C52 C82 C37 -82.3(6) . . . . ?
C132 C172 C159 C2 -49.8(16) . . . . ?
C132 C172 C159 C6 -174.5(10) . . . . ?
C132 C172 C159 C4 84.5(12) . . . . ?
C132 C172 C159 C1 -105.5(10) . . . . ?
C132 C172 C159 C3 -5.4(17) . . . . ?
C132 C172 C159 C5 163.5(14) . . . . ?
C134 C44 C102 C116 -1.4(8) . . . . ?
C134 C44 C151 C16 96.9(6) . . . . ?
C134 C74 C76 C116 1.3(8) . . . . ?
C136 C148 C166 C109 116.6(7) . . . . ?
C136 C148 C166 C111 -1.0(10) . . . . ?
C136 C148 C166 C57 -120.5(8) . . . . ?
C142 C96 C158 C47 -175.7(6) . . . . ?
C142 C96 C71 O34 -6.0(8) . . . . ?
C142 C96 C71 C72 172.4(5) . . . . ?
C142 C128 C160 C172 -178.1(6) . . . . ?
C144 C86 C155 C104 -175.4(5) . . . . ?
C144 C118 C168 C184 179.4(6) . . . . ?
C144 C118 C77 O30 4.0(8) . . . . ?
C144 C118 C77 C35 -176.6(5) . . . . ?
C146 C106 C49 C162 -63.8(9) . . . . ?
C146 C106 C49 C164 -130.3(14) . . . . ?
C146 C106 C49 C215 53.1(15) . . . . ?
C146 C106 C49 C81 3.5(16) . . . . ?
C146 C106 C49 C163 -169.8(11) . . . . ?
C146 C106 C49 C165 114.3(9) . . . . ?
C148 C136 C79 C46 -1.4(9) . . . . ?
C148 C136 C79 C130 169.0(6) . . . . ?
C150 C92 C130 C79 -89.6(6) . . . . ?
C150 C154 C41 C20 -3.8(10) . . . . ?
C150 C154 C23 C188 62.4(8) . . . . ?
C150 C154 C23 C192 -57.8(8) . . . . ?
C150 C154 C23 C101 -178.9(7) . . . . ?
C152 C50 C177 C174 3.6(10) . . . . ?
C152 C50 C177 C161 -169.9(6) . . . . ?
C156 C197 C99 C93 -2.2(15) . . . . ?
C158 C96 C142 C128 89.8(7) . . . . ?
C158 C96 C71 O34 178.7(5) . . . . ?
C158 C96 C71 C72 -2.9(8) . . . . ?
C160 C128 C142 C96 -83.9(7) . . . . ?
C160 C172 C159 C2 135.4(13) . . . . ?
C160 C172 C159 C6 10.7(14) . . . . ?
C160 C172 C159 C4 -90.3(12) . . . . ?
C160 C172 C159 C1 79.7(11) . . . . ?
C160 C172 C159 C3 179.8(13) . . . . ?
C160 C172 C159 C5 -11.3(18) . . . . ?
C168 C118 C144 C86 -88.3(6) . . . . ?
C168 C118 C77 O30 -176.5(5) . . . . ?
C168 C118 C77 C35 3.0(8) . . . . ?
C168 C184 C45 C35 1.8(10) . . . . ?
C168 C184 C199 C105 4.7(13) . . . . ?
C168 C184 C199 C59 -107.5(9) . . . . ?
C168 C184 C199 C193 135.6(8) . . . . ?
C170 C84 C100 C58 -171.3(6) . . . . ?
C170 C185 C187 C147 166.1(9) . . . . ?
C174 C53 C117 C63 -6.7(18) . . . . ?
C174 C53 C117 C127 112.5(12) . . . . ?
C174 C53 C117 C91 -129.1(12) . . . . ?
C174 C53 C203 C152 -1.9(18) . . . . ?
C176 C13 C15 O23 -4.9(11) . . . . ?
C176 C13 C15 C185 170.3(7) . . . . ?
C176 C13 C9 C147 -168.3(8) . . . . ?
C176 C93 C99 C197 -178.5(9) . . . . ?
C182 C178 C85 C54 4.1(10) . . . . ?
C182 C178 C85 C122 -177.4(6) . . . . ?
C186 C140 C83 C78 -179.9(7) . . . . ?
C186 C140 C43 C24 179.3(7) . . . . ?
C202 C178 C85 C54 124.8(7) . . . . ?
C202 C178 C85 C122 -56.6(9) . . . . ?
C13 C176 C93 C68 93.5(8) . . . . ?
C13 C176 C93 C99 -86.2(8) . . . . ?
C13 C15 C185 C170 -164.9(7) . . . . ?
C13 C15 C185 C187 3.4(12) . . . . ?
C13 C9 C147 C119 175.3(9) . . . . ?
C13 C9 C147 C187 -7.6(15) . . . . ?
C53 C174 C177 C50 -4.3(13) . . . . ?
C53 C174 C177 C161 169.3(8) . . . . ?
C115 C7 C47 C158 -149.2(9) . . . . ?
C115 C7 C47 C181 33.8(13) . . . . ?
C117 C53 C203 C152 173.8(11) . . . . ?
C119 C147 C187 C185 -178.1(9) . . . . ?
C15 C13 C9 C147 8.1(14) . . . . ?
C15 C185 C187 C147 -2.7(14) . . . . ?
C129 C119 C147 C9 64.3(12) . . . . ?
C129 C119 C147 C187 -112.7(12) . . . . ?
C33 Ti2 O29A C134 171.9(17) . . . . ?
C137 C119 C147 C9 -177.2(11) . . . . ?
C137 C119 C147 C187 5.7(15) . . . . ?
C69 C16 C88 C126 -3.3(9) . . . . ?
C69 C16 C151 C44 -144.7(5) . . . . ?
C69 C64 C94 C32 98.6(6) . . . . ?
C69 C64 C114 C126 1.0(9) . . . . ?
C71 C72 C157 C152 -59.1(7) . . . . ?
C71 C72 C181 C47 -0.9(10) . . . . ?
C71 C96 C142 C128 -85.3(6) . . . . ?
C71 C96 C158 C47 -0.4(10) . . . . ?
C9 C13 C15 O23 178.7(7) . . . . ?
C9 C13 C15 C185 -6.1(12) . . . . ?
C9 C147 C187 C185 4.7(15) . . . . ?
C145 C62 C74 C76 98.2(6) . . . . ?
C145 C62 C74 C134 -85.2(6) . . . . ?
C145 C68 C93 C176 -179.7(7) . . . . ?
C145 C68 C93 C99 0.0(10) . . . . ?
C145 C156 C197 C191 -171.6(9) . . . . ?
C145 C156 C197 C99 1.0(13) . . . . ?
C73 C12 C28 O21 179.2(5) . . . . ?
C73 C12 C28 C84 3.2(9) . . . . ?
C73 C12 C48 C78 44.1(7) . . . . ?
C73 C58 C100 C84 -0.3(10) . . . . ?
C73 C58 C110 C112 -2.4(9) . . . . ?
C73 C58 C110 C97 -124.9(7) . . . . ?
C73 C58 C110 C195 117.9(7) . . . . ?
C37 C30 C98 C34 179.7(5) . . . . ?
C37 C30 C98 C146 0.4(7) . . . . ?
C37 C80 C106 C146 0.6(9) . . . . ?
C37 C80 C106 C49 -179.8(6) . . . . ?
C149 C36 C42 C14 6.1(8) . . . . ?
C149 C36 C42 C138 -178.4(6) . . . . ?
C149 C161 C177 C50 -143.9(5) . . . . ?
C149 C161 C177 C174 42.7(8) . . . . ?
C151 C16 C88 C126 169.9(6) . . . . ?
C151 C16 C69 O10 9.9(7) . . . . ?
C151 C16 C69 C64 -168.4(5) . . . . ?
C151 C44 C102 C116 -175.2(5) . . . . ?
C151 C44 C134 O29 8.0(9) . . . . ?
C151 C44 C134 C74 171.1(5) . . . . ?
C151 C44 C134 O29A -34.0(13) . . . . ?
C153 C60 C14 C42 -2.7(8) . . . . ?
C153 C60 C26 C10 -79.7(6) . . . . ?
C153 C149 C161 C177 89.7(6) . . . . ?
C77 C118 C144 C86 91.2(7) . . . . ?
C77 C118 C168 C184 -0.2(10) . . . . ?
C77 C35 C45 C184 0.8(9) . . . . ?
C155 C86 C144 C118 86.1(6) . . . . ?
C155 C104 C183 C27 113.6(7) . . . . ?
C155 C104 C183 C113 -0.8(9) . . . . ?
C155 C104 C183 C51 -125.9(7) . . . . ?
C157 C72 C71 O34 12.0(8) . . . . ?
C157 C72 C71 C96 -166.3(5) . . . . ?
C157 C72 C181 C47 169.1(6) . . . . ?
C157 C152 C203 C53 -167.8(10) . . . . ?
C79 C46 C90 C120 -4.0(8) . . . . ?
C79 C46 C90 C87 173.5(5) . . . . ?
C79 C136 C148 C120 -2.0(9) . . . . ?
C79 C136 C148 C166 -178.7(6) . . . . ?
C161 C149 C153 O25 -12.1(9) . . . . ?
C161 C149 C153 C60 169.3(5) . . . . ?
C41 C20 C34 C98 36.5(7) . . . . ?
C41 C154 C23 C188 -119.0(7) . . . . ?
C41 C154 C23 C192 120.8(7) . . . . ?
C41 C154 C23 C101 -0.3(10) . . . . ?
C83 C78 C124 O33 -172.2(5) . . . . ?
C83 C78 C124 C24 0.4(8) . . . . ?
C83 C140 C186 C141 49.6(11) . . . . ?
C83 C140 C186 C143 -169.9(10) . . . . ?
C83 C140 C186 C75 -62.1(9) . . . . ?
C83 C140 C43 C24 -2.3(10) . . . . ?
C169 C119 C147 C9 -53.2(16) . . . . ?
C169 C119 C147 C187 129.8(12) . . . . ?
C43 C24 C38 C35 97.3(6) . . . . ?
C43 C24 C124 O33 171.8(5) . . . . ?
C43 C24 C124 C78 -1.0(8) . . . . ?
C43 C140 C186 C141 -132.0(9) . . . . ?
C43 C140 C186 C143 8.5(13) . . . . ?
C43 C140 C186 C75 116.2(8) . . . . ?
C43 C140 C83 C78 1.7(10) . . . . ?
C171 C191 C197 C156 -142.1(16) . . . . ?
C171 C191 C197 C99 45.4(18) . . . . ?
C173 C191 C197 C156 157(2) . . . . ?
C173 C191 C197 C99 -16(3) . . . . ?
C175 C191 C197 C156 105.4(13) . . . . ?
C175 C191 C197 C99 -67.1(14) . . . . ?
C87 C66 C122 C85 -178.3(6) . . . . ?
C87 C90 C120 C148 -177.0(5) . . . . ?
C11 C191 C197 C156 -32.2(16) . . . . ?
C11 C191 C197 C99 155.3(12) . . . . ?
C177 C50 C152 C157 166.3(6) . . . . ?
C177 C50 C152 C203 -2.1(11) . . . . ?
C177 C174 C53 C117 -172.2(10) . . . . ?
C177 C174 C53 C203 3.4(16) . . . . ?
C89 C191 C197 C156 -104.8(15) . . . . ?
C89 C191 C197 C99 82.7(15) . . . . ?
C179 C7 C47 C158 102.7(10) . . . . ?
C179 C7 C47 C181 -74.3(13) . . . . ?
C45 C184 C199 C105 179.2(8) . . . . ?
C45 C184 C199 C59 67.0(9) . . . . ?
C45 C184 C199 C193 -49.8(11) . . . . ?
C45 C35 C77 O30 176.2(5) . . . . ?
C45 C35 C77 C118 -3.3(8) . . . . ?
C181 C72 C71 O34 -178.1(5) . . . . ?
C181 C72 C71 C96 3.5(8) . . . . ?
C181 C72 C157 C152 131.3(6) . . . . ?
C183 C104 C155 C86 -179.8(5) . . . . ?
C23 C154 C41 C20 177.6(6) . . . . ?
C93 C68 C145 C62 179.8(6) . . . . ?
C93 C68 C145 C156 -1.1(9) . . . . ?
C93 C176 C13 C15 -85.8(9) . . . . ?
C93 C176 C13 C9 90.4(10) . . . . ?
C189 C7 C47 C158 2.5(16) . . . . ?
C189 C7 C47 C181 -174.4(11) . . . . ?
C95 C7 C47 C158 -67.1(12) . . . . ?
C95 C7 C47 C181 116.0(10) . . . . ?
C191 C197 C99 C93 170.9(9) . . . . ?
C49 C106 C146 C98 -179.1(6) . . . . ?
C197 C156 C145 C62 179.7(7) . . . . ?
C197 C156 C145 C68 0.6(11) . . . . ?
C199 C184 C45 C35 -173.0(7) . . . . ?
C203 C152 C157 C72 -93.6(9) . . . . ?
C203 C53 C117 C63 177.8(12) . . . . ?
C203 C53 C117 C127 -63.0(15) . . . . ?
C203 C53 C117 C91 55.4(16) . . . . ?
C205 C178 C85 C54 -116.5(7) . . . . ?
C205 C178 C85 C122 62.1(8) . . . . ?
O37 Ti2 O29A C134 -16.9(19) . . . . ?
O29A Ti2 O15 C33 165.2(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.653 0.250 0.097 4060.7 404.4 ?
2 0.000 0.097 0.750 63.4 12.3 ?
3 -0.099 0.254 0.121 190.6 32.1 ?
4 0.099 0.254 0.379 190.6 30.5 ?
5 -0.485 0.750 -0.235 4060.7 404.4 ?
6 -0.099 0.746 0.621 190.6 32.0 ?
7 0.099 0.746 0.879 190.6 30.3 ?
8 0.000 0.903 0.250 63.4 12.4 ?
9 0.401 0.246 0.621 190.6 32.0 ?
10 0.401 0.754 0.121 190.6 32.1 ?
11 0.500 0.403 0.250 63.4 12.4 ?
12 0.500 0.597 0.750 63.4 12.3 ?
13 0.599 0.246 0.879 190.6 30.3 ?
14 0.599 0.754 0.379 190.6 30.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-NaOH
_audit_block_doi                 10.5517/ccdc.csd.cc2bzp01
_database_code_depnum_ccdc_archive 'CCDC 2174433'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C364 H422 N2 Na2 O70 Ti16, 2(C2 H3 N)'
_chemical_formula_sum            'C368 H428 N4 Na2 O70 Ti16'
_chemical_formula_weight         6839.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1116 0.0924 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.447(2)
_cell_length_b                   32.9077(17)
_cell_length_c                   37.172(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.933(2)
_cell_angle_gamma                90
_cell_volume                     42646(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      52.14
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  0.2987
_exptl_absorpt_correction_T_min  0.1954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0861 after correction.
The Ratio of minimum to maximum transmission is 0.6542.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14392
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            217747
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         52.317
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27929
_reflns_number_total             36156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2132
_refine_ls_number_reflns         36156
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1448P)²+170.1562P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2599
_refine_ls_wR_factor_ref         0.2706
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim N2 \\sim Na1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(N2) \\sim Ueq, Uanis(Na1) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Na1(0.5) Na1A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C02A(H02A,H02B), C02D(H02C,H02D), C02S(H02E,H02G), C02V(H02H,H02I), C02Z(H02J,
 H02K), C03C(H03B,H03C), C03F(H03E,H03F), C03J(H03G,H03H), C03O(H03J,H03K),
 C03R(H03L,H03O), C03S(H03P,H03Q), C022(H02M,H02N), C024(H02O,H02P), C034(H03R,
 H03S), C046(H04P,H04Q), C049(H04S,H04T)
4.b Aromatic/amide H refined with riding coordinates:
 C01G(H01G), C01K(H01K), C01Q(H01Q), C01S(H01S), C02F(H02F), C02L(H02L),
 C02R(H02R), C02T(H02T), C02U(H02U), C02X(H02X), C03A(H03A), C03D(H03D),
 C03I(H03I), C03M(H03M), C03N(H03N), C03T(H03T), C03W(H03W), C03X(H03X),
 C03Y(H03Y), C03Z(H03Z), C04D(H04D), C04K(H04K), C04O(H04O), C04R(H04R),
 C04V(H04V), C035(H035), C036(H036), C041(H041), C042(H042), C044(H044),
 C048(H048), C050(H050)
4.c Idealised Me refined as rotating group:
 C04A(H04A,H04B,H04C), C04J(H04E,H04F,H04G), C04M(H04H,H04I,H04J), C04Z(H04L,
 H04M,H04N), C05A(H05A,H05B,H05C), C05D(H05D,H05E,H05F), C8(H8A,H8B,H8C),
 C05F(H05G,H05H,H05I), C05G(H05J,H05K,H05L), C05J(H05M,H05N,H05O), C05K(H05P,
 H05Q,H05R), C05L(H05S,H05T,H05U), C05M(H05V,H05W,H05X), C05N(H05Y,H,HA),
 C05P(H05Z,HB,HC), C05Q(H05,HD,HE), C05S(H1,HF,HG), C05T(H2,HH,HI), C05U(H3,HJ,
 HK), C05W(H4,HL,HM), C05X(H5,HN,HO), C05Y(H6,HP,HQ), C06A(H06A,H06B,H06C),
 C06B(H06D,H06E,H06F), C06D(H06G,H06H,H06I), C06E(H06J,H06K,H06L), C7(H7A,H7B,
 H7C), C3(H3A,H3B,H3C), C06H(H06M,H06N,H06O), C06J(H06P,H06Q,H06R), C06K(H06S,
 H06T,H06U), C06N(H06V,H06W,H06X), C06Q(H06Y,HR,HS), C6(H6A,H6B,H6C), C06T(H06Z,
 HT,HU), C1(H1A,H1B,H1C), C06W(H06,HV,HW), C4(H4A,H4B,H4C), C053(H7,HX,HY),
 C054(H8,HZ,H19), C055(H9,H20,H21), C056(H10,H22,H23), C058(H11,H24,H25),
 C060(H12,H26,H27), C062(H13,H28,H29), C064(H14,H30,H31), C065(H15,H32,H33),
 C067(H16,H34,H35), C069(H17,H36,H37), C05I(H18,H38,H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.64347(2) 0.65707(3) 0.68810(2) 0.0402(2) Uani 1 1 d . . . . .
Ti2 Ti 0.53044(2) 0.53512(3) 0.69392(2) 0.0383(2) Uani 1 1 d . . . . .
Ti3 Ti 0.57040(2) 0.59724(3) 0.64208(3) 0.0430(2) Uani 1 1 d . . . . .
Ti4 Ti 0.60131(2) 0.81710(3) 0.63753(3) 0.0427(2) Uani 1 1 d . . . . .
Ti5 Ti 0.61772(3) 0.57046(3) 0.72992(3) 0.0438(2) Uani 1 1 d . . . . .
Ti6 Ti 0.62873(3) 0.87759(3) 0.71350(3) 0.0454(2) Uani 1 1 d . . . . .
Ti7 Ti 0.56390(3) 0.94240(3) 0.73343(3) 0.0461(2) Uani 1 1 d . . . . .
Ti8 Ti 0.54959(3) 0.90389(3) 0.64815(3) 0.0492(2) Uani 1 1 d . . . . .
O0A O 0.47943(9) 0.54148(10) 0.65752(9) 0.0430(7) Uani 1 1 d . . . . .
O0B O 0.65390(9) 0.70456(9) 0.65436(9) 0.0411(7) Uani 1 1 d . . . . .
O0C O 0.51499(9) 0.49496(9) 0.72960(10) 0.0405(7) Uani 1 1 d . . . . .
O0D O 0.60540(9) 0.70432(10) 0.68752(9) 0.0413(7) Uani 1 1 d . . . . .
O00E O 0.58593(9) 0.52563(9) 0.73779(9) 0.0406(7) Uani 1 1 d . . . . .
O00F O 0.60609(9) 0.63609(10) 0.63156(9) 0.0425(7) Uani 1 1 d . . . . .
O00G O 0.53220(9) 0.95013(10) 0.67263(10) 0.0473(8) Uani 1 1 d . . . . .
O00H O 0.67773(9) 0.67967(10) 0.73636(10) 0.0458(8) Uani 1 1 d . . . . .
O00I O 0.63941(9) 0.76990(9) 0.63720(10) 0.0414(7) Uani 1 1 d . . . . .
O00J O 0.61653(9) 0.62308(10) 0.70314(10) 0.0454(8) Uani 1 1 d . . . . .
O00K O 0.53691(9) 0.49093(10) 0.66578(9) 0.0423(7) Uani 1 1 d . . . . .
O00L O 0.64969(9) 0.83717(10) 0.68676(9) 0.0441(8) Uani 1 1 d . . . . .
O00M O 0.59114(9) 0.76961(10) 0.67109(9) 0.0421(7) Uani 1 1 d . . . . .
O00N O 0.55401(9) 0.57664(10) 0.68334(10) 0.0459(8) Uani 1 1 d . . . . .
O00O O 0.53029(9) 0.63822(10) 0.62760(10) 0.0467(8) Uani 1 1 d . . . . .
O00P O 0.68142(9) 0.62590(10) 0.68419(9) 0.0445(8) Uani 1 1 d . . . . .
O00Q O 0.63217(10) 0.83968(11) 0.75403(10) 0.0512(8) Uani 1 1 d . . . . .
O00R O 0.56001(9) 0.79494(10) 0.59435(10) 0.0469(8) Uani 1 1 d . . . . .
O00S O 0.59417(10) 0.98627(10) 0.73393(10) 0.0473(8) Uani 1 1 d . . . . .
O00T O 0.61561(10) 0.60116(11) 0.77326(10) 0.0498(8) Uani 1 1 d . . . . .
O00U O 0.52236(10) 0.98240(10) 0.73829(11) 0.0506(8) Uani 1 1 d . . . . .
O00V O 0.52291(11) 0.90215(10) 0.73816(11) 0.0526(9) Uani 1 1 d . . . . .
O00W O 0.58797(11) 0.93761(11) 0.78880(11) 0.0539(9) Uani 1 1 d . . . . .
O00X O 0.61635(11) 0.84761(11) 0.60512(10) 0.0521(9) Uani 1 1 d . . . . .
O00Y O 0.57870(10) 0.85169(11) 0.65780(10) 0.0540(9) Uani 1 1 d . . . . .
O00Z O 0.50441(10) 0.87265(11) 0.63918(12) 0.0593(10) Uani 1 1 d . . . . .
O6 O 0.53780(14) 0.92149(14) 0.60225(13) 0.0773(13) Uani 1 1 d . . . . .
O09 O 0.48451(9) 0.57536(9) 0.76978(9) 0.0401(7) Uani 1 1 d . . . . .
O010 O 0.55198(12) 0.56809(12) 0.60149(11) 0.0614(10) Uani 1 1 d . . . . .
O011 O 0.61217(11) 0.55347(11) 0.67350(11) 0.0550(9) Uani 1 1 d . . . . .
O012 O 0.66755(12) 0.90600(12) 0.73857(14) 0.0684(11) Uani 1 1 d . . . . .
O013 O 0.66216(11) 0.55186(13) 0.75198(13) 0.0650(10) Uani 1 1 d . . . . .
O014 O 0.58233(11) 0.90046(11) 0.71661(11) 0.0564(9) Uani 1 1 d . . . . .
O015 O 0.60701(12) 0.92104(13) 0.66716(13) 0.0656(11) Uani 1 1 d . . . . .
N2 N 0.5215(4) 0.4566(5) 0.5550(4) 0.186(4) Uani 1 1 d . U . . .
C01A C 0.5000 0.9190(2) 0.7500 0.0459(17) Uani 1 2 d S T P . .
C01B C 0.45233(13) 0.49025(15) 0.60780(15) 0.0429(11) Uani 1 1 d . . . . .
C01C C 0.46076(13) 0.53153(15) 0.61888(14) 0.0415(10) Uani 1 1 d . . . . .
C01D C 0.44843(13) 0.56245(15) 0.59010(14) 0.0412(10) Uani 1 1 d . . . . .
C01E C 0.53314(14) 0.45018(15) 0.67011(15) 0.0434(11) Uani 1 1 d . . . . .
C01G C 0.72356(15) 0.61852(15) 0.61306(16) 0.0477(12) Uani 1 1 d . . . . .
H01G H 0.7178 0.6067 0.5879 0.057 Uiso 1 1 calc R U . . .
C01H C 0.50258(14) 0.65022(14) 0.59238(15) 0.0442(11) Uani 1 1 d . . . . .
C01I C 0.70574(14) 0.63166(15) 0.66606(15) 0.0455(11) Uani 1 1 d . . . . .
C01J C 0.71084(15) 0.65161(16) 0.80088(15) 0.0492(12) Uani 1 1 d . . . . .
C01K C 0.64294(14) 0.57583(17) 0.87712(15) 0.0494(12) Uani 1 1 d . . . . .
H01K H 0.6350 0.5578 0.8922 0.059 Uiso 1 1 calc R U . . .
C01L C 0.49704(14) 0.43215(14) 0.65389(14) 0.0444(11) Uani 1 1 d . . . . .
C01M C 0.69743(14) 0.61473(14) 0.62941(15) 0.0435(11) Uani 1 1 d . . . . .
C01N C 0.56623(15) 0.42676(15) 0.69186(15) 0.0476(12) Uani 1 1 d . . . . .
C01P C 0.60052(13) 0.49577(15) 0.76669(15) 0.0437(11) Uani 1 1 d . . . . .
C01Q C 0.43168(14) 0.48177(15) 0.56741(15) 0.0472(12) Uani 1 1 d . . . . .
H01Q H 0.4257 0.4543 0.5594 0.057 Uiso 1 1 calc R U . . .
C01R C 0.41940(14) 0.51210(16) 0.53830(15) 0.0489(12) Uani 1 1 d . . . . .
C01S C 0.62011(14) 0.47395(18) 0.83397(16) 0.0524(13) Uani 1 1 d . . . . .
H01S H 0.6232 0.4794 0.8602 0.063 Uiso 1 1 calc R U . . .
C01T C 0.57746(15) 0.67245(15) 0.57065(14) 0.0455(11) Uani 1 1 d . . . . .
C01U C 0.66402(15) 0.84109(15) 0.82515(15) 0.0488(12) Uani 1 1 d . . . . .
C01V C 0.57450(15) 1.04964(16) 0.70028(16) 0.0493(12) Uani 1 1 d . . . . .
C01W C 0.60385(14) 0.64415(15) 0.59389(14) 0.0437(11) Uani 1 1 d . . . . .
C01X C 0.63589(14) 0.60101(16) 0.81305(14) 0.0462(11) Uani 1 1 d . . . . .
C01Y C 0.62516(14) 0.57400(16) 0.83644(14) 0.0462(11) Uani 1 1 d . . . . .
C01Z C 0.51130(15) 0.67997(15) 0.56977(15) 0.0472(12) Uani 1 1 d . . . . .
C02A C 0.67522(15) 0.65954(16) 0.80823(15) 0.0482(12) Uani 1 1 d . . . . .
H02A H 0.6784 0.6863 0.8215 0.058 Uiso 1 1 calc R U . . .
H02B H 0.6529 0.6618 0.7821 0.058 Uiso 1 1 calc R U . . .
C02B C 0.60451(13) 0.50423(16) 0.80489(15) 0.0463(11) Uani 1 1 d . . . . .
C02C C 0.73947(14) 0.65536(16) 0.68562(16) 0.0473(12) Uani 1 1 d . . . . .
C02D C 0.45462(15) 0.60555(15) 0.60413(15) 0.0460(11) Uani 1 1 d . . . . .
H02C H 0.4753 0.6059 0.6314 0.055 Uiso 1 1 calc R U . . .
H02D H 0.4309 0.6152 0.6057 0.055 Uiso 1 1 calc R U . . .
C02E C 0.62388(16) 0.94738(16) 0.81537(15) 0.0522(13) Uani 1 1 d . . . . .
C02F C 0.42851(14) 0.55177(15) 0.55083(15) 0.0473(12) Uani 1 1 d . . . . .
H02F H 0.4207 0.5727 0.5314 0.057 Uiso 1 1 calc R U . . .
C02G C 0.63107(16) 0.43668(18) 0.82557(17) 0.0566(14) Uani 1 1 d . . . . .
C02H C 0.61033(14) 0.45792(15) 0.75665(16) 0.0466(12) Uani 1 1 d . . . . .
C02J C 0.50066(16) 0.81951(16) 0.54607(16) 0.0536(13) Uani 1 1 d . . . . .
C02K C 0.58863(14) 1.02728(16) 0.73534(15) 0.0474(12) Uani 1 1 d . . . . .
C02L C 0.76511(16) 0.65841(17) 0.66862(17) 0.0537(13) Uani 1 1 d . . . . .
H02L H 0.7879 0.6738 0.6817 0.064 Uiso 1 1 calc R U . . .
C02M C 0.46500(14) 0.63583(15) 0.57931(15) 0.0447(11) Uani 1 1 d . . . . .
C02N C 0.75825(16) 0.63925(16) 0.63240(17) 0.0518(12) Uani 1 1 d . . . . .
C02O C 0.46573(16) 0.96954(18) 0.63886(16) 0.0555(13) Uani 1 1 d . . . . .
C02P C 0.70451(14) 0.80002(15) 0.72996(15) 0.0463(11) Uani 1 1 d . . . . .
C02Q C 0.76642(16) 0.80893(18) 0.72748(18) 0.0590(14) Uani 1 1 d . . . . .
C02R C 0.62416(17) 0.63138(16) 0.54236(16) 0.0533(13) Uani 1 1 d . . . . .
H02R H 0.6406 0.6177 0.5331 0.064 Uiso 1 1 calc R U . . .
C02S C 0.60419(15) 0.44756(16) 0.71476(16) 0.0489(12) Uani 1 1 d . . . . .
H02E H 0.6053 0.4728 0.7008 0.059 Uiso 1 1 calc R U . . .
H02G H 0.6252 0.4295 0.7157 0.059 Uiso 1 1 calc R U . . .
C02T C 0.57070(18) 1.09136(17) 0.70210(17) 0.0610(15) Uani 1 1 d . . . . .
H02T H 0.5614 1.1067 0.6783 0.073 Uiso 1 1 calc R U . . .
C02U C 0.48276(16) 0.69333(17) 0.53461(16) 0.0547(13) Uani 1 1 d . . . . .
H02U H 0.4890 0.7125 0.5192 0.066 Uiso 1 1 calc R U . . .
C02V C 0.63581(17) 0.87230(16) 0.82720(16) 0.0521(13) Uani 1 1 d . . . . .
H02H H 0.6284 0.8642 0.8487 0.063 Uiso 1 1 calc R U . . .
H02I H 0.6124 0.8712 0.8020 0.063 Uiso 1 1 calc R U . . .
C02W C 0.64130(16) 0.84127(16) 0.58865(16) 0.0501(12) Uani 1 1 d . . . . .
C02X C 0.68292(15) 0.62918(18) 0.87379(15) 0.0513(13) Uani 1 1 d . . . . .
H02X H 0.7031 0.6480 0.8867 0.062 Uiso 1 1 calc R U . . .
C02Z C 0.59238(14) 0.54423(16) 0.81593(15) 0.0451(11) Uani 1 1 d . . . . .
H02J H 0.5796 0.5388 0.8337 0.054 Uiso 1 1 calc R U . . .
H02K H 0.5733 0.5571 0.7916 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5111(5) 0.4339(6) 0.5224(5) 0.176(5) Uani 1 1 d . U . . .
C03A C 0.71361(16) 0.77995(16) 0.82370(16) 0.0527(13) Uani 1 1 d . . . . .
H03A H 0.7302 0.7589 0.8228 0.063 Uiso 1 1 calc R U . . .
C03B C 0.67264(15) 0.60364(18) 0.89710(15) 0.0530(13) Uani 1 1 d . . . . .
C03C C 0.74498(16) 0.68161(17) 0.72091(16) 0.0520(13) Uani 1 1 d . . . . .
H03B H 0.7249 0.7029 0.7116 0.062 Uiso 1 1 calc R U . . .
H03C H 0.7700 0.6956 0.7292 0.062 Uiso 1 1 calc R U . . .
C03D C 0.49440(17) 0.39002(17) 0.65730(17) 0.0576(14) Uani 1 1 d . . . . .
H03D H 0.4698 0.3776 0.6461 0.069 Uiso 1 1 calc R U . . .
C03F C 0.65851(15) 0.59409(16) 0.60679(16) 0.0483(12) Uani 1 1 d . . . . .
H03E H 0.6614 0.5719 0.5902 0.058 Uiso 1 1 calc R U . . .
H03F H 0.6499 0.5819 0.6260 0.058 Uiso 1 1 calc R U . . .
C03G C 0.44961(17) 1.0386(2) 0.61041(17) 0.0613(15) Uani 1 1 d . . . . .
C03H C 0.68825(14) 0.82774(16) 0.69978(15) 0.0478(12) Uani 1 1 d . . . . .
C03I C 0.74425(15) 0.79053(16) 0.74367(17) 0.0525(13) Uani 1 1 d . . . . .
H03I H 0.7556 0.7712 0.7643 0.063 Uiso 1 1 calc R U . . .
C03J C 0.69271(18) 0.87692(17) 0.64756(17) 0.0578(14) Uani 1 1 d . . . . .
H03G H 0.7123 0.8975 0.6499 0.069 Uiso 1 1 calc R U . . .
H03H H 0.6710 0.8912 0.6497 0.069 Uiso 1 1 calc R U . . .
C03K C 0.50497(15) 0.97980(17) 0.65178(15) 0.0500(12) Uani 1 1 d . . . . .
C03L C 0.46790(16) 0.87255(17) 0.60978(18) 0.0587(14) Uani 1 1 d . . . . .
C03M C 0.74882(16) 0.83626(19) 0.6968(2) 0.0615(15) Uani 1 1 d . . . . .
H03M H 0.7641 0.8487 0.6853 0.074 Uiso 1 1 calc R U . . .
C03N C 0.69253(17) 0.82453(17) 0.86032(16) 0.0562(14) Uani 1 1 d . . . . .
H03N H 0.6946 0.8346 0.8851 0.067 Uiso 1 1 calc R U . . .
C03O C 0.48426(16) 0.81338(16) 0.57634(17) 0.0539(13) Uani 1 1 d . . . . .
H03J H 0.4714 0.7866 0.5711 0.065 Uiso 1 1 calc R U . . .
H03K H 0.5061 0.8118 0.6028 0.065 Uiso 1 1 calc R U . . .
C03P C 0.59669(19) 0.65846(17) 0.51657(16) 0.0579(14) Uani 1 1 d . . . . .
C03Q C 0.63009(16) 0.81806(17) 0.55308(16) 0.0526(13) Uani 1 1 d . . . . .
C03R C 0.55937(15) 1.02839(17) 0.66035(15) 0.0499(12) Uani 1 1 d . . . . .
H03L H 0.5748 1.0036 0.6627 0.060 Uiso 1 1 calc R U . . .
H03O H 0.5628 1.0465 0.6408 0.060 Uiso 1 1 calc R U . . .
C03S C 0.45270(16) 0.92961(18) 0.64672(18) 0.0593(14) Uani 1 1 d . . . . .
H03P H 0.4306 0.9340 0.6534 0.071 Uiso 1 1 calc R U . . .
H03Q H 0.4736 0.9174 0.6702 0.071 Uiso 1 1 calc R U . . .
C03T C 0.74468(17) 0.6352(2) 0.82956(16) 0.0626(15) Uani 1 1 d . . . . .
H03T H 0.7448 0.6264 0.8540 0.075 Uiso 1 1 calc R U . . .
C03U C 0.69192(19) 0.8323(2) 0.55238(18) 0.0648(16) Uani 1 1 d . . . . .
C03V C 0.45647(16) 0.84408(17) 0.57883(17) 0.0553(13) Uani 1 1 d . . . . .
C03W C 0.41753(16) 0.84362(19) 0.55142(18) 0.0605(15) Uani 1 1 d . . . . .
H03W H 0.4095 0.8243 0.5305 0.073 Uiso 1 1 calc R U . . .
C03X C 0.62582(16) 0.42905(18) 0.78700(18) 0.0565(14) Uani 1 1 d . . . . .
H03X H 0.6330 0.4032 0.7809 0.068 Uiso 1 1 calc R U . . .
C03Y C 0.56184(17) 0.38548(17) 0.69341(17) 0.0581(14) Uani 1 1 d . . . . .
H03Y H 0.5842 0.3695 0.7068 0.070 Uiso 1 1 calc R U . . .
C03Z C 0.43904(17) 0.9995(2) 0.61837(17) 0.0618(15) Uani 1 1 d . . . . .
H03Z H 0.4125 0.9934 0.6093 0.074 Uiso 1 1 calc R U . . .
C04A C 0.41601(19) 0.4708(2) 0.48032(19) 0.0694(17) Uani 1 1 d . . . . .
H04A H 0.4397 0.4836 0.4822 0.104 Uiso 1 1 calc R U . . .
H04B H 0.4000 0.4635 0.4526 0.104 Uiso 1 1 calc R U . . .
H04C H 0.4223 0.4462 0.4967 0.104 Uiso 1 1 calc R U . . .
C04B C 0.63386(18) 0.98853(17) 0.82489(16) 0.0606(15) Uani 1 1 d . . . . .
C04C C 0.67853(17) 0.85659(17) 0.60702(16) 0.0557(14) Uani 1 1 d . . . . .
C04D C 0.65562(18) 0.81468(18) 0.53591(17) 0.0592(14) Uani 1 1 d . . . . .
H04D H 0.6481 0.7997 0.5119 0.071 Uiso 1 1 calc R U . . .
C04E C 0.69202(17) 0.6039(2) 0.94268(16) 0.0638(16) Uani 1 1 d . . . . .
C04F C 0.78841(18) 0.6424(2) 0.6157(2) 0.0648(15) Uani 1 1 d . . . . .
C04G C 0.44464(16) 0.67959(18) 0.52072(18) 0.0606(15) Uani 1 1 d . . . . .
C04H C 0.6487(2) 0.4031(2) 0.8570(2) 0.076(2) Uani 1 1 d . . . . .
C04I C 0.80940(18) 0.7994(2) 0.7423(2) 0.077(2) Uani 1 1 d . . . . .
C04J C 0.3830(2) 0.5383(2) 0.46755(18) 0.0740(18) Uani 1 1 d . . . . .
H04E H 0.3665 0.5558 0.4750 0.111 Uiso 1 1 calc R U . . .
H04F H 0.3691 0.5299 0.4398 0.111 Uiso 1 1 calc R U . . .
H04G H 0.4062 0.5533 0.4707 0.111 Uiso 1 1 calc R U . . .
C04K C 0.70296(19) 0.85113(19) 0.58793(19) 0.0654(16) Uani 1 1 d . . . . .
H04K H 0.7285 0.8611 0.6006 0.079 Uiso 1 1 calc R U . . .
C04L C 0.58027(19) 1.11138(17) 0.73822(19) 0.0669(17) Uani 1 1 d . . . . .
C04M C 0.35735(17) 0.4808(2) 0.49241(18) 0.0655(16) Uani 1 1 d . . . . .
H04H H 0.3634 0.4563 0.5089 0.098 Uiso 1 1 calc R U . . .
H04I H 0.3409 0.4735 0.4648 0.098 Uiso 1 1 calc R U . . .
H04J H 0.3439 0.5003 0.5020 0.098 Uiso 1 1 calc R U . . .
C9 C 0.7480(2) 0.7764(2) 0.89987(19) 0.080(2) Uani 1 1 d . U . . .
C04O C 0.77684(16) 0.6457(2) 0.78751(17) 0.0629(15) Uani 1 1 d . . . . .
H04O H 0.7994 0.6439 0.7831 0.075 Uiso 1 1 calc R U . . .
C04Q C 0.77789(17) 0.6312(2) 0.82425(18) 0.0733(19) Uani 1 1 d . . . . .
C04R C 0.5316(2) 0.8196(2) 0.48958(19) 0.0720(18) Uani 1 1 d . . . . .
H04R H 0.5424 0.8201 0.4708 0.086 Uiso 1 1 calc R U . . .
C04S C 0.41302(18) 0.6959(2) 0.4812(2) 0.0731(18) Uani 1 1 d . . . . .
C04U C 0.6982(2) 0.96602(19) 0.8720(2) 0.083(2) Uani 1 1 d . . . . .
C04V C 0.6710(2) 0.99673(19) 0.85311(19) 0.083(2) Uani 1 1 d . . . . .
H04V H 0.6783 1.0242 0.8599 0.100 Uiso 1 1 calc R U . . .
C04W C 0.49343(18) 0.8302(2) 0.47737(19) 0.0724(18) Uani 1 1 d . . . . .
C04X C 0.4200(2) 1.0708(2) 0.5888(2) 0.0787(19) Uani 1 1 d . . . . .
C04Y C 0.34793(18) 0.8686(2) 0.52409(19) 0.0717(18) Uani 1 1 d . . . . .
C04Z C 0.5867(3) 0.7076(2) 0.46140(19) 0.087(2) Uani 1 1 d . . . . .
H04L H 0.5817 0.7098 0.4333 0.130 Uiso 1 1 calc R U . . .
H04M H 0.6111 0.7210 0.4777 0.130 Uiso 1 1 calc R U . . .
H04N H 0.5659 0.7208 0.4657 0.130 Uiso 1 1 calc R U . . .
C05A C 0.8244(2) 0.6204(3) 0.6440(3) 0.087(2) Uani 1 1 d . . . . .
H05A H 0.8195 0.5911 0.6425 0.130 Uiso 1 1 calc R U . . .
H05B H 0.8313 0.6299 0.6711 0.130 Uiso 1 1 calc R U . . .
H05C H 0.8455 0.6260 0.6365 0.130 Uiso 1 1 calc R U . . .
C05B C 0.4669(2) 0.8399(3) 0.4340(2) 0.086(2) Uani 1 1 d . . . . .
C05C C 0.5743(2) 1.15804(19) 0.7382(2) 0.084(2) Uani 1 1 d . . . . .
C05D C 0.8318(2) 0.8398(3) 0.7559(3) 0.116(4) Uani 1 1 d . . . . .
H05D H 0.8393 0.8436 0.7844 0.173 Uiso 1 1 calc R U . . .
H05E H 0.8154 0.8624 0.7412 0.173 Uiso 1 1 calc R U . . .
H05F H 0.8548 0.8389 0.7508 0.173 Uiso 1 1 calc R U . . .
C8 C 0.7669(3) 0.8099(3) 0.9286(2) 0.111(3) Uani 1 1 d . U . . .
H8A H 0.7849 0.7983 0.9539 0.166 Uiso 1 1 calc R U . . .
H8B H 0.7474 0.8257 0.9329 0.166 Uiso 1 1 calc R U . . .
H8C H 0.7807 0.8276 0.9179 0.166 Uiso 1 1 calc R U . . .
C05F C 0.82420(19) 0.7712(2) 0.7783(3) 0.089(2) Uani 1 1 d . . . . .
H05G H 0.8512 0.7647 0.7856 0.134 Uiso 1 1 calc R U . . .
H05H H 0.8091 0.7460 0.7718 0.134 Uiso 1 1 calc R U . . .
H05I H 0.8218 0.7846 0.8007 0.134 Uiso 1 1 calc R U . . .
C05G C 0.6880(3) 0.3906(3) 0.8587(3) 0.115(3) Uani 1 1 d . . . . .
H05J H 0.7048 0.4145 0.8649 0.172 Uiso 1 1 calc R U . . .
H05K H 0.6846 0.3795 0.8330 0.172 Uiso 1 1 calc R U . . .
H05L H 0.6996 0.3700 0.8793 0.172 Uiso 1 1 calc R U . . .
C2 C 0.8152(2) 0.6152(4) 0.8569(2) 0.110(3) Uani 1 1 d . U . . .
C05J C 0.3788(2) 1.0570(3) 0.5757(3) 0.102(3) Uani 1 1 d . . . . .
H05M H 0.3745 1.0496 0.5991 0.153 Uiso 1 1 calc R U . . .
H05N H 0.3738 1.0334 0.5582 0.153 Uiso 1 1 calc R U . . .
H05O H 0.3613 1.0791 0.5615 0.153 Uiso 1 1 calc R U . . .
C05K C 0.7194(2) 0.6408(3) 0.9586(2) 0.090(2) Uani 1 1 d . . . . .
H05P H 0.7045 0.6660 0.9514 0.135 Uiso 1 1 calc R U . . .
H05Q H 0.7380 0.6407 0.9470 0.135 Uiso 1 1 calc R U . . .
H05R H 0.7330 0.6390 0.9876 0.135 Uiso 1 1 calc R U . . .
C05L C 0.6631(2) 0.6052(4) 0.9598(2) 0.112(3) Uani 1 1 d . . . . .
H05S H 0.6763 0.6054 0.9888 0.168 Uiso 1 1 calc R U . . .
H05T H 0.6465 0.5812 0.9511 0.168 Uiso 1 1 calc R U . . .
H05U H 0.6475 0.6298 0.9506 0.168 Uiso 1 1 calc R U . . .
C05M C 0.5464(3) 0.3076(2) 0.7252(3) 0.109(3) Uani 1 1 d . . . . .
H05V H 0.5427 0.2787 0.7287 0.164 Uiso 1 1 calc R U . . .
H05W H 0.5372 0.3238 0.7416 0.164 Uiso 1 1 calc R U . . .
H05X H 0.5738 0.3130 0.7333 0.164 Uiso 1 1 calc R U . . .
C05N C 0.7634(3) 0.9410(2) 0.9222(3) 0.117(4) Uani 1 1 d . . . . .
H05Y H 0.7539 0.9255 0.9387 0.176 Uiso 1 1 calc R U . . .
H H 0.7896 0.9502 0.9386 0.176 Uiso 1 1 calc R U . . .
HA H 0.7634 0.9236 0.9008 0.176 Uiso 1 1 calc R U . . .
C05O C 0.7375(3) 0.9778(2) 0.9045(3) 0.110(4) Uani 1 1 d . . . . .
C05P C 0.7553(2) 0.8014(3) 0.5604(3) 0.094(2) Uani 1 1 d . . . . .
H05Z H 0.7681 0.8147 0.5863 0.140 Uiso 1 1 calc R U . . .
HB H 0.7734 0.7988 0.5482 0.140 Uiso 1 1 calc R U . . .
HC H 0.7465 0.7744 0.5638 0.140 Uiso 1 1 calc R U . . .
C05Q C 0.4261(3) 1.1077(2) 0.6166(3) 0.103(3) Uani 1 1 d . . . . .
H05 H 0.4080 1.1293 0.6023 0.154 Uiso 1 1 calc R U . . .
HD H 0.4524 1.1178 0.6254 0.154 Uiso 1 1 calc R U . . .
HE H 0.4219 1.0994 0.6397 0.154 Uiso 1 1 calc R U . . .
C05S C 0.5475(3) 0.6461(3) 0.4476(2) 0.095(2) Uani 1 1 d . . . . .
H1 H 0.5283 0.6636 0.4508 0.143 Uiso 1 1 calc R U . . .
HF H 0.5458 0.6186 0.4568 0.143 Uiso 1 1 calc R U . . .
HG H 0.5426 0.6452 0.4195 0.143 Uiso 1 1 calc R U . . .
C05T C 0.4029(3) 0.7371(3) 0.4853(3) 0.124(4) Uani 1 1 d . . . . .
H2 H 0.3904 0.7379 0.5036 0.186 Uiso 1 1 calc R U . . .
HH H 0.3852 0.7476 0.4594 0.186 Uiso 1 1 calc R U . . .
HI H 0.4261 0.7539 0.4960 0.186 Uiso 1 1 calc R U . . .
C05U C 0.4830(2) 0.3045(2) 0.6670(3) 0.107(3) Uani 1 1 d . . . . .
H3 H 0.4828 0.2756 0.6734 0.160 Uiso 1 1 calc R U . . .
HJ H 0.4700 0.3082 0.6382 0.160 Uiso 1 1 calc R U . . .
HK H 0.4697 0.3202 0.6798 0.160 Uiso 1 1 calc R U . . .
C05W C 0.5456(4) 0.2988(2) 0.6599(3) 0.123(4) Uani 1 1 d . . . . .
H4 H 0.5727 0.3066 0.6725 0.185 Uiso 1 1 calc R U . . .
HL H 0.5344 0.3076 0.6321 0.185 Uiso 1 1 calc R U . . .
HM H 0.5434 0.2692 0.6611 0.185 Uiso 1 1 calc R U . . .
C05X C 0.5328(3) 1.1686(2) 0.7118(3) 0.096(3) Uani 1 1 d . . . . .
H5 H 0.5273 1.1625 0.6841 0.144 Uiso 1 1 calc R U . . .
HN H 0.5285 1.1976 0.7144 0.144 Uiso 1 1 calc R U . . .
HO H 0.5158 1.1526 0.7198 0.144 Uiso 1 1 calc R U . . .
C05Y C 0.5799(3) 1.1744(2) 0.7788(3) 0.114(3) Uani 1 1 d . . . . .
H6 H 0.5659 1.1572 0.7897 0.171 Uiso 1 1 calc R U . . .
HP H 0.5701 1.2023 0.7759 0.171 Uiso 1 1 calc R U . . .
HQ H 0.6073 1.1742 0.7967 0.171 Uiso 1 1 calc R U . . .
C06A C 0.7319(4) 0.9974(3) 0.9400(3) 0.143(5) Uani 1 1 d . . . . .
H06A H 0.7153 1.0213 0.9306 0.214 Uiso 1 1 calc R U . . .
H06B H 0.7569 1.0057 0.9605 0.214 Uiso 1 1 calc R U . . .
H06C H 0.7202 0.9776 0.9511 0.214 Uiso 1 1 calc R U . . .
C06B C 0.4552(3) 0.8839(3) 0.4322(3) 0.122(4) Uani 1 1 d . . . . .
H06D H 0.4400 0.8876 0.4476 0.183 Uiso 1 1 calc R U . . .
H06E H 0.4398 0.8917 0.4046 0.183 Uiso 1 1 calc R U . . .
H06F H 0.4782 0.9010 0.4434 0.183 Uiso 1 1 calc R U . . .
C06D C 0.3392(2) 0.8365(4) 0.4941(3) 0.121(4) Uani 1 1 d . . . . .
H06G H 0.3544 0.8123 0.5063 0.182 Uiso 1 1 calc R U . . .
H06H H 0.3455 0.8460 0.4726 0.182 Uiso 1 1 calc R U . . .
H06I H 0.3118 0.8298 0.4834 0.182 Uiso 1 1 calc R U . . .
C06E C 0.7564(3) 1.0074(3) 0.8874(3) 0.146(5) Uani 1 1 d . . . . .
H06J H 0.7597 0.9946 0.8653 0.219 Uiso 1 1 calc R U . . .
H06K H 0.7815 1.0152 0.9079 0.219 Uiso 1 1 calc R U . . .
H06L H 0.7402 1.0316 0.8779 0.219 Uiso 1 1 calc R U . . .
C7 C 0.7770(3) 0.7518(4) 0.8937(3) 0.151(5) Uani 1 1 d . U . . .
H7A H 0.7882 0.7677 0.8789 0.227 Uiso 1 1 calc R U . . .
H7B H 0.7649 0.7273 0.8787 0.227 Uiso 1 1 calc R U . . .
H7C H 0.7973 0.7440 0.9195 0.227 Uiso 1 1 calc R U . . .
C3 C 0.8445(2) 0.6033(4) 0.8416(3) 0.119(3) Uani 1 1 d . U . . .
H3A H 0.8322 0.5867 0.8176 0.179 Uiso 1 1 calc R U . . .
H3B H 0.8651 0.5876 0.8620 0.179 Uiso 1 1 calc R U . . .
H3C H 0.8553 0.6278 0.8353 0.179 Uiso 1 1 calc R U . . .
C06H C 0.4281(3) 0.6931(4) 0.4490(3) 0.134(4) Uani 1 1 d . . . . .
H06M H 0.4466 0.6708 0.4552 0.202 Uiso 1 1 calc R U . . .
H06N H 0.4406 0.7187 0.4479 0.202 Uiso 1 1 calc R U . . .
H06O H 0.4066 0.6880 0.4232 0.202 Uiso 1 1 calc R U . . .
C06J C 0.5992(3) 1.1787(2) 0.7233(4) 0.129(4) Uani 1 1 d . . . . .
H06P H 0.6260 1.1718 0.7399 0.194 Uiso 1 1 calc R U . . .
H06Q H 0.5957 1.2082 0.7240 0.194 Uiso 1 1 calc R U . . .
H06R H 0.5925 1.1702 0.6959 0.194 Uiso 1 1 calc R U . . .
C06K C 0.3783(3) 0.6691(3) 0.4649(3) 0.140(5) Uani 1 1 d . . . . .
H06S H 0.3861 0.6410 0.4636 0.211 Uiso 1 1 calc R U . . .
H06T H 0.3610 0.6783 0.4383 0.211 Uiso 1 1 calc R U . . .
H06U H 0.3649 0.6704 0.4823 0.211 Uiso 1 1 calc R U . . .
C06N C 0.4864(3) 0.8328(4) 0.4063(3) 0.136(4) Uani 1 1 d . . . . .
H06V H 0.5076 0.8521 0.4126 0.204 Uiso 1 1 calc R U . . .
H06W H 0.4677 0.8366 0.3788 0.204 Uiso 1 1 calc R U . . .
H06X H 0.4964 0.8049 0.4098 0.204 Uiso 1 1 calc R U . . .
C06Q C 0.4992(4) 0.4097(4) 0.4902(4) 0.138(4) Uani 1 1 d . . . . .
H06Y H 0.4959 0.4259 0.4669 0.207 Uiso 1 1 calc R U . . .
HR H 0.4747 0.3972 0.4861 0.207 Uiso 1 1 calc R U . . .
HS H 0.5183 0.3884 0.4943 0.207 Uiso 1 1 calc R U . . .
C6 C 0.7262(3) 0.7524(4) 0.9199(3) 0.148(5) Uani 1 1 d . U . . .
H6A H 0.7180 0.7261 0.9067 0.221 Uiso 1 1 calc R U . . .
H6B H 0.7036 0.7679 0.9177 0.221 Uiso 1 1 calc R U . . .
H6C H 0.7431 0.7481 0.9480 0.221 Uiso 1 1 calc R U . . .
C06T C 0.3234(2) 0.8654(5) 0.5467(3) 0.155(6) Uani 1 1 d . . . . .
H06Z H 0.2997 0.8508 0.5305 0.233 Uiso 1 1 calc R U . . .
HT H 0.3171 0.8926 0.5527 0.233 Uiso 1 1 calc R U . . .
HU H 0.3374 0.8505 0.5715 0.233 Uiso 1 1 calc R U . . .
C1 C 0.8292(3) 0.6466(5) 0.8886(3) 0.176(6) Uani 1 1 d . U . . .
H1A H 0.8394 0.6698 0.8796 0.264 Uiso 1 1 calc R U . . .
H1B H 0.8495 0.6351 0.9126 0.264 Uiso 1 1 calc R U . . .
H1C H 0.8079 0.6557 0.8946 0.264 Uiso 1 1 calc R U . . .
C06W C 0.4312(3) 0.8118(4) 0.4204(3) 0.157(6) Uani 1 1 d . . . . .
H06 H 0.4395 0.7833 0.4233 0.235 Uiso 1 1 calc R U . . .
HV H 0.4144 0.8173 0.3926 0.235 Uiso 1 1 calc R U . . .
HW H 0.4173 0.8169 0.4368 0.235 Uiso 1 1 calc R U . . .
C4 C 0.8057(3) 0.5778(4) 0.8771(4) 0.155(5) Uani 1 1 d . U . . .
H4A H 0.7883 0.5862 0.8888 0.233 Uiso 1 1 calc R U . . .
H4B H 0.8294 0.5670 0.8979 0.233 Uiso 1 1 calc R U . . .
H4C H 0.7934 0.5566 0.8572 0.233 Uiso 1 1 calc R U . . .
C016 C 0.5000 0.51177(19) 0.7500 0.0369(14) Uani 1 2 d S T P . .
C017 C 0.5000 0.5579(2) 0.7500 0.0393(15) Uani 1 2 d S T P . .
C018 C 0.63734(13) 0.73716(14) 0.65277(13) 0.0386(10) Uani 1 1 d . . . . .
C019 C 0.60868(13) 0.73662(14) 0.67245(13) 0.0375(10) Uani 1 1 d . . . . .
C020 C 0.68603(14) 0.79533(15) 0.78790(15) 0.0472(12) Uani 1 1 d . . . . .
C021 C 0.53941(15) 0.80873(16) 0.55678(15) 0.0506(12) Uani 1 1 d . . . . .
C022 C 0.55187(14) 0.69597(15) 0.58405(15) 0.0460(11) Uani 1 1 d . . . . .
H02M H 0.5507 0.7244 0.5749 0.055 Uiso 1 1 calc R U . . .
H02N H 0.5636 0.6964 0.6134 0.055 Uiso 1 1 calc R U . . .
C023 C 0.62848(14) 0.62367(15) 0.58063(15) 0.0450(11) Uani 1 1 d . . . . .
C024 C 0.68120(15) 0.77825(15) 0.74858(16) 0.0497(12) Uani 1 1 d . . . . .
H02O H 0.6537 0.7796 0.7300 0.060 Uiso 1 1 calc R U . . .
H02P H 0.6887 0.7492 0.7522 0.060 Uiso 1 1 calc R U . . .
C025 C 0.71060(14) 0.66478(15) 0.76462(14) 0.0454(11) Uani 1 1 d . . . . .
C026 C 0.5000 0.9658(2) 0.7500 0.0453(16) Uani 1 2 d S T P . .
C027 C 0.64970(17) 0.91609(16) 0.83440(15) 0.0519(13) Uani 1 1 d . . . . .
C028 C 0.66103(15) 0.82615(15) 0.78893(15) 0.0481(12) Uani 1 1 d . . . . .
C029 C 0.51717(15) 1.01661(17) 0.64483(15) 0.0495(12) Uani 1 1 d . . . . .
C030 C 0.74410(16) 0.66219(18) 0.75832(16) 0.0534(13) Uani 1 1 d . . . . .
C031 C 0.59702(16) 1.04576(16) 0.77226(17) 0.0546(13) Uani 1 1 d . . . . .
C032 C 0.44096(16) 0.89964(18) 0.61258(18) 0.0596(14) Uani 1 1 d . . . . .
C033 C 0.55532(17) 0.80812(19) 0.52952(16) 0.0603(15) Uani 1 1 d . . . . .
C034 C 0.45992(14) 0.45715(15) 0.63852(16) 0.0483(12) Uani 1 1 d . . . . .
H03R H 0.4383 0.4377 0.6275 0.058 Uiso 1 1 calc R U . . .
H03S H 0.4584 0.4699 0.6619 0.058 Uiso 1 1 calc R U . . .
C035 C 0.57484(17) 0.67906(16) 0.53219(15) 0.0539(13) Uani 1 1 d . . . . .
H035 H 0.5571 0.6988 0.5160 0.065 Uiso 1 1 calc R U . . .
C036 C 0.43690(16) 0.65101(16) 0.54387(16) 0.0527(13) Uani 1 1 d . . . . .
H036 H 0.4114 0.6413 0.5352 0.063 Uiso 1 1 calc R U . . .
C037 C 0.66545(15) 0.62901(16) 0.83241(15) 0.0473(12) Uani 1 1 d . . . . .
C038 C 0.39458(18) 0.49993(18) 0.49469(17) 0.0605(15) Uani 1 1 d . . . . .
C040 C 0.70978(16) 0.84684(16) 0.68151(17) 0.0532(13) Uani 1 1 d . . . . .
C041 C 0.40313(17) 0.8978(2) 0.5851(2) 0.0667(16) Uani 1 1 d . . . . .
H041 H 0.3851 0.9160 0.5876 0.080 Uiso 1 1 calc R U . . .
C042 C 0.68636(19) 0.92620(18) 0.86186(17) 0.0676(17) Uani 1 1 d . . . . .
H042 H 0.7041 0.9049 0.8742 0.081 Uiso 1 1 calc R U . . .
C043 C 0.39053(17) 0.8699(2) 0.55368(18) 0.0630(15) Uani 1 1 d . . . . .
C044 C 0.48873(16) 1.04601(18) 0.62354(16) 0.0564(14) Uani 1 1 d . . . . .
H044 H 0.4967 1.0717 0.6181 0.068 Uiso 1 1 calc R U . . .
C045 C 0.71768(18) 0.79424(17) 0.86035(16) 0.0603(15) Uani 1 1 d . . . . .
C046 C 0.6038(2) 1.02213(18) 0.80944(17) 0.0645(16) Uani 1 1 d . . . . .
H04P H 0.5790 1.0098 0.8054 0.077 Uiso 1 1 calc R U . . .
H04Q H 0.6102 1.0422 0.8311 0.077 Uiso 1 1 calc R U . . .
C047 C 0.52676(17) 0.36569(17) 0.67666(18) 0.0594(14) Uani 1 1 d . . . . .
C048 C 0.59298(19) 1.08805(18) 0.77246(18) 0.0673(17) Uani 1 1 d . . . . .
H048 H 0.5992 1.1013 0.7971 0.081 Uiso 1 1 calc R U . . .
C049 C 0.59427(17) 0.79174(18) 0.53812(17) 0.0572(14) Uani 1 1 d . . . . .
H04S H 0.5924 0.7787 0.5134 0.069 Uiso 1 1 calc R U . . .
H04T H 0.5992 0.7697 0.5578 0.069 Uiso 1 1 calc R U . . .
C050 C 0.47974(18) 0.8310(2) 0.5074(2) 0.0684(17) Uani 1 1 d . . . . .
H050 H 0.4543 0.8403 0.5002 0.082 Uiso 1 1 calc R U . . .
C051 C 0.5241(2) 0.3191(2) 0.6818(2) 0.0764(19) Uani 1 1 d . . . . .
C052 C 0.7207(2) 0.8273(2) 0.5333(2) 0.078(2) Uani 1 1 d . . . . .
C053 C 0.7753(2) 0.6227(2) 0.5754(2) 0.087(2) Uani 1 1 d . . . . .
H7 H 0.7960 0.6240 0.5667 0.131 Uiso 1 1 calc R U . . .
HX H 0.7528 0.6372 0.5564 0.131 Uiso 1 1 calc R U . . .
HY H 0.7686 0.5943 0.5771 0.131 Uiso 1 1 calc R U . . .
C054 C 0.7988(2) 0.6869(2) 0.6133(3) 0.084(2) Uani 1 1 d . . . . .
H8 H 0.8039 0.7005 0.6385 0.125 Uiso 1 1 calc R U . . .
HZ H 0.7774 0.7005 0.5918 0.125 Uiso 1 1 calc R U . . .
H19 H 0.8217 0.6883 0.6081 0.125 Uiso 1 1 calc R U . . .
C055 C 0.7015(3) 0.8066(3) 0.4916(2) 0.097(3) Uani 1 1 d . . . . .
H9 H 0.7210 0.8018 0.4815 0.146 Uiso 1 1 calc R U . . .
H20 H 0.6814 0.8244 0.4732 0.146 Uiso 1 1 calc R U . . .
H21 H 0.6902 0.7806 0.4939 0.146 Uiso 1 1 calc R U . . .
C056 C 0.6565(2) 0.4185(3) 0.8990(2) 0.090(2) Uani 1 1 d . . . . .
H10 H 0.6675 0.3964 0.9182 0.135 Uiso 1 1 calc R U . . .
H22 H 0.6323 0.4274 0.8994 0.135 Uiso 1 1 calc R U . . .
H23 H 0.6745 0.4413 0.9061 0.135 Uiso 1 1 calc R U . . .
C057 C 0.5889(2) 0.6639(2) 0.47270(19) 0.080(2) Uani 1 1 d . . . . .
C058 C 0.6131(3) 0.6394(2) 0.4598(2) 0.104(3) Uani 1 1 d . . . . .
H11 H 0.6061 0.6444 0.4316 0.156 Uiso 1 1 calc R U . . .
H24 H 0.6095 0.6106 0.4638 0.156 Uiso 1 1 calc R U . . .
H25 H 0.6401 0.6468 0.4753 0.156 Uiso 1 1 calc R U . . .
C060 C 0.6219(3) 0.3678(3) 0.8475(3) 0.113(3) Uani 1 1 d . . . . .
H12 H 0.6140 0.3598 0.8198 0.169 Uiso 1 1 calc R U . . .
H26 H 0.5993 0.3754 0.8517 0.169 Uiso 1 1 calc R U . . .
H27 H 0.6349 0.3449 0.8649 0.169 Uiso 1 1 calc R U . . .
C062 C 0.8166(2) 0.7789(3) 0.7089(3) 0.105(3) Uani 1 1 d . . . . .
H13 H 0.8104 0.7980 0.6868 0.157 Uiso 1 1 calc R U . . .
H28 H 0.8004 0.7547 0.6997 0.157 Uiso 1 1 calc R U . . .
H29 H 0.8436 0.7710 0.7189 0.157 Uiso 1 1 calc R U . . .
C064 C 0.4250(3) 1.0845(3) 0.5513(3) 0.116(3) Uani 1 1 d . . . . .
H14 H 0.4191 1.0617 0.5327 0.174 Uiso 1 1 calc R U . . .
H30 H 0.4515 1.0934 0.5590 0.174 Uiso 1 1 calc R U . . .
H31 H 0.4075 1.1071 0.5386 0.174 Uiso 1 1 calc R U . . .
C065 C 0.7340(3) 0.8688(3) 0.5279(3) 0.102(3) Uani 1 1 d . . . . .
H15 H 0.7442 0.8834 0.5533 0.154 Uiso 1 1 calc R U . . .
H32 H 0.7123 0.8841 0.5083 0.154 Uiso 1 1 calc R U . . .
H33 H 0.7541 0.8662 0.5184 0.154 Uiso 1 1 calc R U . . .
C067 C 0.3377(3) 0.9081(4) 0.5003(3) 0.140(4) Uani 1 1 d . . . . .
H16 H 0.3516 0.9094 0.4834 0.210 Uiso 1 1 calc R U . . .
H34 H 0.3450 0.9313 0.5185 0.210 Uiso 1 1 calc R U . . .
H35 H 0.3101 0.9089 0.4836 0.210 Uiso 1 1 calc R U . . .
C069 C 0.7168(3) 0.5656(3) 0.9571(2) 0.125(4) Uani 1 1 d . . . . .
H17 H 0.7332 0.5629 0.9429 0.188 Uiso 1 1 calc R U . . .
H36 H 0.7002 0.5417 0.9519 0.188 Uiso 1 1 calc R U . . .
H37 H 0.7329 0.5678 0.9856 0.188 Uiso 1 1 calc R U . . .
N05Z N 0.6975(3) 0.6988(3) 0.5272(3) 0.122(3) Uani 1 1 d . . . . .
C05I C 0.6846(3) 0.7207(3) 0.5892(3) 0.093(2) Uani 1 1 d . . . . .
H18 H 0.6574 0.7274 0.5801 0.140 Uiso 1 1 calc R U . . .
H38 H 0.7002 0.7444 0.6021 0.140 Uiso 1 1 calc R U . . .
H39 H 0.6912 0.6981 0.6081 0.140 Uiso 1 1 calc R U . . .
C068 C 0.6921(3) 0.7089(3) 0.5556(3) 0.097(3) Uani 1 1 d . . . . .
Na1 Na 0.5355(4) 0.4991(3) 0.6016(4) 0.152(4) Uani 0.5 1 d . U P A 1
Na1A Na 0.5652(2) 0.49976(17) 0.6175(2) 0.0858(19) Uani 0.5 1 d . . P A 2
O1 O 0.6164(4) 0.4755(4) 0.6320(3) 0.196(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti3 3.2625(12) . ?
Ti1 O0B 2.144(3) . ?
Ti1 O0D 2.130(3) . ?
Ti1 O00F 2.101(3) . ?
Ti1 O00H 1.875(3) . ?
Ti1 O00J 1.768(3) . ?
Ti1 O00P 1.839(4) . ?
Ti2 Ti5 3.2586(12) . ?
Ti2 O0A 1.866(3) . ?
Ti2 O0C 2.126(3) . ?
Ti2 O00E 2.092(3) . ?
Ti2 O00K 1.868(3) . ?
Ti2 O00N 1.773(3) . ?
Ti2 O09 2.135(3) 2_656 ?
Ti2 Na1 3.712(12) . ?
Ti2 Na1A 3.796(6) . ?
Ti3 Ti5 3.1209(12) . ?
Ti3 O00F 2.030(3) . ?
Ti3 O00J 2.372(3) . ?
Ti3 O00N 2.006(3) . ?
Ti3 O00O 1.946(4) . ?
Ti3 O010 1.673(4) . ?
Ti3 O011 2.106(4) . ?
Ti3 Na1 3.577(11) . ?
Ti3 Na1A 3.318(6) . ?
Ti4 Ti6 3.2459(12) . ?
Ti4 O00I 2.139(3) . ?
Ti4 O00L 2.092(3) . ?
Ti4 O00M 2.136(3) . ?
Ti4 O00R 1.866(3) . ?
Ti4 O00X 1.839(4) . ?
Ti4 O00Y 1.781(4) . ?
Ti5 O00E 2.014(3) . ?
Ti5 O00J 1.988(3) . ?
Ti5 O00N 2.337(3) . ?
Ti5 O00T 1.932(4) . ?
Ti5 O011 2.093(4) . ?
Ti5 O013 1.669(4) . ?
Ti6 Ti8 3.1107(13) . ?
Ti6 O00L 2.020(3) . ?
Ti6 O00Q 1.917(4) . ?
Ti6 O00Y 2.314(4) . ?
Ti6 O012 1.672(4) . ?
Ti6 O014 1.984(4) . ?
Ti6 O015 2.120(4) . ?
Ti7 Ti8 3.2383(13) . ?
Ti7 O00G 2.082(3) . ?
Ti7 O00S 1.850(4) . ?
Ti7 O00U 2.135(4) . ?
Ti7 O00V 2.122(4) . ?
Ti7 O00W 1.874(4) . ?
Ti7 O014 1.781(4) . ?
Ti8 O00G 2.026(3) . ?
Ti8 O00Y 1.998(4) . ?
Ti8 O00Z 1.923(4) . ?
Ti8 O6 1.673(4) . ?
Ti8 O014 2.318(4) . ?
Ti8 O015 2.092(4) . ?
O0A C01C 1.348(6) . ?
O0B C018 1.236(6) . ?
O0C C016 1.257(4) . ?
O0D C019 1.233(6) . ?
O00E C01P 1.388(6) . ?
O00F C01W 1.392(6) . ?
O00G C03K 1.402(6) . ?
O00H C025 1.349(6) . ?
O00I C018 1.241(6) . ?
O00K C01E 1.365(6) . ?
O00K Na1 2.378(12) . ?
O00K Na1A 2.476(6) . ?
O00L C03H 1.387(6) . ?
O00M C019 1.268(6) . ?
O00O C01H 1.352(6) . ?
O00P C01I 1.377(6) . ?
O00Q C028 1.378(6) . ?
O00R C021 1.360(6) . ?
O00S C02K 1.371(6) . ?
O00T C01X 1.350(6) . ?
O00U C026 1.242(5) . ?
O00V C01A 1.267(5) . ?
O00W C02E 1.355(6) . ?
O00X C02W 1.354(7) . ?
O00Z C03L 1.368(6) . ?
O09 Ti2 2.135(3) 2_656 ?
O09 C017 1.263(4) . ?
O010 Na1 2.358(12) . ?
O010 Na1A 2.326(7) . ?
O011 Na1A 2.748(9) . ?
N2 C5 1.332(19) . ?
N2 Na1 2.112(19) . ?
N2 Na1A 2.636(17) . ?
C01A O00V 1.267(5) 2_656 ?
C01A C026 1.539(10) . ?
C01B C01C 1.417(7) . ?
C01B C01Q 1.399(7) . ?
C01B C034 1.515(7) . ?
C01C C01D 1.406(7) . ?
C01D C02D 1.495(7) . ?
C01D C02F 1.378(7) . ?
C01E C01L 1.392(7) . ?
C01E C01N 1.414(7) . ?
C01E Na1 3.046(12) . ?
C01G H01G 0.9500 . ?
C01G C01M 1.381(7) . ?
C01G C02N 1.398(8) . ?
C01H C01Z 1.419(7) . ?
C01H C02M 1.399(7) . ?
C01I C01M 1.379(7) . ?
C01I C02C 1.423(7) . ?
C01J C02A 1.528(8) . ?
C01J C03T 1.397(8) . ?
C01J C025 1.412(7) . ?
C01K H01K 0.9500 . ?
C01K C01Y 1.373(7) . ?
C01K C03B 1.406(8) . ?
C01L C03D 1.400(7) . ?
C01L C034 1.534(7) . ?
C01M C03F 1.532(7) . ?
C01N C02S 1.509(7) . ?
C01N C03Y 1.373(8) . ?
C01P C02B 1.390(7) . ?
C01P C02H 1.397(7) . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.400(7) . ?
C01R C02F 1.381(7) . ?
C01R C038 1.548(7) . ?
C01S H01S 0.9500 . ?
C01S C02B 1.405(7) . ?
C01S C02G 1.375(8) . ?
C01T C01W 1.380(7) . ?
C01T C022 1.492(7) . ?
C01T C035 1.407(7) . ?
C01U C02V 1.519(8) . ?
C01U C03N 1.414(7) . ?
C01U C028 1.392(7) . ?
C01V C02K 1.392(7) . ?
C01V C02T 1.385(8) . ?
C01V C03R 1.518(7) . ?
C01W C023 1.410(7) . ?
C01X C01Y 1.421(7) . ?
C01X C037 1.403(7) . ?
C01Y C02Z 1.523(7) . ?
C01Z C02U 1.377(7) . ?
C01Z C022 1.514(7) . ?
C02A H02A 0.9900 . ?
C02A H02B 0.9900 . ?
C02A C037 1.497(7) . ?
C02B C02Z 1.510(7) . ?
C02C C02L 1.381(8) . ?
C02C C03C 1.509(7) . ?
C02D H02C 0.9900 . ?
C02D H02D 0.9900 . ?
C02D C02M 1.521(7) . ?
C02E C04B 1.411(8) . ?
C02E C027 1.398(8) . ?
C02F H02F 0.9500 . ?
C02G C03X 1.384(8) . ?
C02G C04H 1.543(8) . ?
C02H C02S 1.512(7) . ?
C02H C03X 1.401(8) . ?
C02J C03O 1.517(8) . ?
C02J C021 1.416(8) . ?
C02J C050 1.372(8) . ?
C02K C031 1.409(8) . ?
C02L H02L 0.9500 . ?
C02L C02N 1.407(8) . ?
C02M C036 1.397(7) . ?
C02N C04F 1.531(8) . ?
C02O C03K 1.418(8) . ?
C02O C03S 1.478(8) . ?
C02O C03Z 1.395(8) . ?
C02P C03H 1.375(8) . ?
C02P C03I 1.426(7) . ?
C02P C024 1.523(8) . ?
C02Q C03I 1.374(8) . ?
C02Q C03M 1.384(9) . ?
C02Q C04I 1.538(8) . ?
C02R H02R 0.9500 . ?
C02R C03P 1.405(8) . ?
C02R C023 1.384(7) . ?
C02S H02E 0.9900 . ?
C02S H02G 0.9900 . ?
C02T H02T 0.9500 . ?
C02T C04L 1.398(9) . ?
C02U H02U 0.9500 . ?
C02U C04G 1.407(8) . ?
C02V H02H 0.9900 . ?
C02V H02I 0.9900 . ?
C02V C027 1.521(7) . ?
C02W C03Q 1.427(8) . ?
C02W C04C 1.394(8) . ?
C02X H02X 0.9500 . ?
C02X C03B 1.379(8) . ?
C02X C037 1.395(7) . ?
C02Z H02J 0.9900 . ?
C02Z H02K 0.9900 . ?
C5 C06Q 1.347(19) . ?
C03A H03A 0.9500 . ?
C03A C020 1.401(7) . ?
C03A C045 1.386(8) . ?
C03B C04E 1.537(7) . ?
C03C H03B 0.9900 . ?
C03C H03C 0.9900 . ?
C03C C030 1.544(8) . ?
C03D H03D 0.9500 . ?
C03D C047 1.397(8) . ?
C03F H03E 0.9900 . ?
C03F H03F 0.9900 . ?
C03F C023 1.510(7) . ?
C03G C03Z 1.417(9) . ?
C03G C04X 1.516(9) . ?
C03G C044 1.393(8) . ?
C03H C040 1.420(8) . ?
C03I H03I 0.9500 . ?
C03J H03G 0.9900 . ?
C03J H03H 0.9900 . ?
C03J C04C 1.524(8) . ?
C03J C040 1.518(8) . ?
C03K C029 1.363(8) . ?
C03L C03V 1.403(8) . ?
C03L C032 1.403(8) . ?
C03M H03M 0.9500 . ?
C03M C040 1.406(8) . ?
C03N H03N 0.9500 . ?
C03N C045 1.388(8) . ?
C03O H03J 0.9900 . ?
C03O H03K 0.9900 . ?
C03O C03V 1.502(8) . ?
C03P C035 1.383(8) . ?
C03P C057 1.540(8) . ?
C03Q C04D 1.383(8) . ?
C03Q C049 1.520(8) . ?
C03R H03L 0.9900 . ?
C03R H03O 0.9900 . ?
C03R C029 1.525(8) . ?
C03S H03P 0.9900 . ?
C03S H03Q 0.9900 . ?
C03S C032 1.518(8) . ?
C03T H03T 0.9500 . ?
C03T C04Q 1.379(9) . ?
C03U C04D 1.393(8) . ?
C03U C04K 1.355(8) . ?
C03U C052 1.552(10) . ?
C03V C03W 1.412(8) . ?
C03W H03W 0.9500 . ?
C03W C043 1.381(9) . ?
C03X H03X 0.9500 . ?
C03Y H03Y 0.9500 . ?
C03Y C047 1.387(8) . ?
C03Z H03Z 0.9500 . ?
C04A H04A 0.9800 . ?
C04A H04B 0.9800 . ?
C04A H04C 0.9800 . ?
C04A C038 1.502(9) . ?
C04B C04V 1.397(9) . ?
C04B C046 1.526(8) . ?
C04C C04K 1.407(9) . ?
C04D H04D 0.9500 . ?
C04E C05K 1.553(10) . ?
C04E C05L 1.496(10) . ?
C04E C069 1.533(11) . ?
C04F C05A 1.522(10) . ?
C04F C053 1.510(10) . ?
C04F C054 1.530(9) . ?
C04G C04S 1.555(8) . ?
C04G C036 1.389(8) . ?
C04H C05G 1.539(10) . ?
C04H C056 1.546(11) . ?
C04H C060 1.494(12) . ?
C04I C05D 1.547(10) . ?
C04I C05F 1.529(11) . ?
C04I C062 1.537(11) . ?
C04J H04E 0.9800 . ?
C04J H04F 0.9800 . ?
C04J H04G 0.9800 . ?
C04J C038 1.560(9) . ?
C04K H04K 0.9500 . ?
C04L C05C 1.553(8) . ?
C04L C048 1.387(9) . ?
C04M H04H 0.9800 . ?
C04M H04I 0.9800 . ?
C04M H04J 0.9800 . ?
C04M C038 1.534(9) . ?
C9 C8 1.491(10) . ?
C9 C7 1.474(12) . ?
C9 C6 1.553(14) . ?
C9 C045 1.554(8) . ?
C04O H04O 0.9500 . ?
C04O C04Q 1.431(9) . ?
C04O C030 1.380(8) . ?
C04Q C2 1.530(10) . ?
C04R H04R 0.9500 . ?
C04R C04W 1.386(10) . ?
C04R C033 1.427(8) . ?
C04S C05T 1.440(11) . ?
C04S C06H 1.536(13) . ?
C04S C06K 1.500(11) . ?
C04U C04V 1.410(9) . ?
C04U C05O 1.535(10) . ?
C04U C042 1.386(9) . ?
C04V H04V 0.9500 . ?
C04W C05B 1.535(9) . ?
C04W C050 1.421(10) . ?
C04X C05J 1.520(11) . ?
C04X C05Q 1.547(12) . ?
C04X C064 1.549(11) . ?
C04Y C06D 1.469(11) . ?
C04Y C06T 1.508(12) . ?
C04Y C043 1.541(8) . ?
C04Y C067 1.526(13) . ?
C04Z H04L 0.9800 . ?
C04Z H04M 0.9800 . ?
C04Z H04N 0.9800 . ?
C04Z C057 1.489(10) . ?
C05A H05A 0.9800 . ?
C05A H05B 0.9800 . ?
C05A H05C 0.9800 . ?
C05B C06B 1.508(13) . ?
C05B C06N 1.525(13) . ?
C05B C06W 1.554(12) . ?
C05C C05X 1.522(11) . ?
C05C C05Y 1.528(12) . ?
C05C C06J 1.460(13) . ?
C05D H05D 0.9800 . ?
C05D H05E 0.9800 . ?
C05D H05F 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C05F H05G 0.9800 . ?
C05F H05H 0.9800 . ?
C05F H05I 0.9800 . ?
C05G H05J 0.9800 . ?
C05G H05K 0.9800 . ?
C05G H05L 0.9800 . ?
C2 C3 1.512(12) . ?
C2 C1 1.489(15) . ?
C2 C4 1.564(16) . ?
C05J H05M 0.9800 . ?
C05J H05N 0.9800 . ?
C05J H05O 0.9800 . ?
C05K H05P 0.9800 . ?
C05K H05Q 0.9800 . ?
C05K H05R 0.9800 . ?
C05L H05S 0.9800 . ?
C05L H05T 0.9800 . ?
C05L H05U 0.9800 . ?
C05M H05V 0.9800 . ?
C05M H05W 0.9800 . ?
C05M H05X 0.9800 . ?
C05M C051 1.519(10) . ?
C05N H05Y 0.9800 . ?
C05N H 0.9800 . ?
C05N HA 0.9800 . ?
C05N C05O 1.531(11) . ?
C05O C06A 1.563(16) . ?
C05O C06E 1.506(15) . ?
C05P H05Z 0.9800 . ?
C05P HB 0.9800 . ?
C05P HC 0.9800 . ?
C05P C052 1.542(12) . ?
C05Q H05 0.9800 . ?
C05Q HD 0.9800 . ?
C05Q HE 0.9800 . ?
C05S H1 0.9800 . ?
C05S HF 0.9800 . ?
C05S HG 0.9800 . ?
C05S C057 1.581(11) . ?
C05T H2 0.9800 . ?
C05T HH 0.9800 . ?
C05T HI 0.9800 . ?
C05U H3 0.9800 . ?
C05U HJ 0.9800 . ?
C05U HK 0.9800 . ?
C05U C051 1.515(11) . ?
C05W H4 0.9800 . ?
C05W HL 0.9800 . ?
C05W HM 0.9800 . ?
C05W C051 1.537(12) . ?
C05X H5 0.9800 . ?
C05X HN 0.9800 . ?
C05X HO 0.9800 . ?
C05Y H6 0.9800 . ?
C05Y HP 0.9800 . ?
C05Y HQ 0.9800 . ?
C06A H06A 0.9800 . ?
C06A H06B 0.9800 . ?
C06A H06C 0.9800 . ?
C06B H06D 0.9800 . ?
C06B H06E 0.9800 . ?
C06B H06F 0.9800 . ?
C06D H06G 0.9800 . ?
C06D H06H 0.9800 . ?
C06D H06I 0.9800 . ?
C06E H06J 0.9800 . ?
C06E H06K 0.9800 . ?
C06E H06L 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C06H H06M 0.9800 . ?
C06H H06N 0.9800 . ?
C06H H06O 0.9800 . ?
C06J H06P 0.9800 . ?
C06J H06Q 0.9800 . ?
C06J H06R 0.9800 . ?
C06K H06S 0.9800 . ?
C06K H06T 0.9800 . ?
C06K H06U 0.9800 . ?
C06N H06V 0.9800 . ?
C06N H06W 0.9800 . ?
C06N H06X 0.9800 . ?
C06Q H06Y 0.9800 . ?
C06Q HR 0.9800 . ?
C06Q HS 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C06T H06Z 0.9800 . ?
C06T HT 0.9800 . ?
C06T HU 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C06W H06 0.9800 . ?
C06W HV 0.9800 . ?
C06W HW 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C016 O0C 1.258(4) 2_656 ?
C016 C017 1.518(9) . ?
C017 O09 1.263(4) 2_656 ?
C018 C019 1.559(7) . ?
C020 C024 1.503(7) . ?
C020 C028 1.409(7) . ?
C021 C033 1.387(8) . ?
C022 H02M 0.9900 . ?
C022 H02N 0.9900 . ?
C024 H02O 0.9900 . ?
C024 H02P 0.9900 . ?
C025 C030 1.406(8) . ?
C026 O00U 1.242(5) 2_656 ?
C027 C042 1.388(8) . ?
C029 C044 1.424(7) . ?
C031 C046 1.509(8) . ?
C031 C048 1.401(8) . ?
C032 C041 1.382(8) . ?
C033 C049 1.494(9) . ?
C034 H03R 0.9900 . ?
C034 H03S 0.9900 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C041 H041 0.9500 . ?
C041 C043 1.402(9) . ?
C042 H042 0.9500 . ?
C044 H044 0.9500 . ?
C046 H04P 0.9900 . ?
C046 H04Q 0.9900 . ?
C047 C051 1.554(9) . ?
C048 H048 0.9500 . ?
C049 H04S 0.9900 . ?
C049 H04T 0.9900 . ?
C050 H050 0.9500 . ?
C052 C055 1.566(10) . ?
C052 C065 1.504(10) . ?
C053 H7 0.9800 . ?
C053 HX 0.9800 . ?
C053 HY 0.9800 . ?
C054 H8 0.9800 . ?
C054 HZ 0.9800 . ?
C054 H19 0.9800 . ?
C055 H9 0.9800 . ?
C055 H20 0.9800 . ?
C055 H21 0.9800 . ?
C056 H10 0.9800 . ?
C056 H22 0.9800 . ?
C056 H23 0.9800 . ?
C057 C058 1.456(11) . ?
C058 H11 0.9800 . ?
C058 H24 0.9800 . ?
C058 H25 0.9800 . ?
C060 H12 0.9800 . ?
C060 H26 0.9800 . ?
C060 H27 0.9800 . ?
C062 H13 0.9800 . ?
C062 H28 0.9800 . ?
C062 H29 0.9800 . ?
C064 H14 0.9800 . ?
C064 H30 0.9800 . ?
C064 H31 0.9800 . ?
C065 H15 0.9800 . ?
C065 H32 0.9800 . ?
C065 H33 0.9800 . ?
C067 H16 0.9800 . ?
C067 H34 0.9800 . ?
C067 H35 0.9800 . ?
C069 H17 0.9800 . ?
C069 H36 0.9800 . ?
C069 H37 0.9800 . ?
N05Z C068 1.204(11) . ?
C05I H18 0.9800 . ?
C05I H38 0.9800 . ?
C05I H39 0.9800 . ?
C05I C068 1.446(11) . ?
Na1 O1 2.93(2) . ?
Na1A O1 1.980(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O0B Ti1 Ti3 117.71(9) . . ?
O0D Ti1 Ti3 89.94(9) . . ?
O0D Ti1 O0B 76.06(12) . . ?
O00F Ti1 Ti3 37.08(9) . . ?
O00F Ti1 O0B 82.66(13) . . ?
O00F Ti1 O0D 93.01(13) . . ?
O00H Ti1 Ti3 147.51(11) . . ?
O00H Ti1 O0B 92.38(14) . . ?
O00H Ti1 O0D 85.57(14) . . ?
O00H Ti1 O00F 175.03(15) . . ?
O00J Ti1 Ti3 45.10(11) . . ?
O00J Ti1 O0B 157.65(15) . . ?
O00J Ti1 O0D 88.46(15) . . ?
O00J Ti1 O00F 82.15(14) . . ?
O00J Ti1 O00H 102.55(15) . . ?
O00J Ti1 O00P 105.20(16) . . ?
O00P Ti1 Ti3 99.11(10) . . ?
O00P Ti1 O0B 90.59(14) . . ?
O00P Ti1 O0D 166.31(14) . . ?
O00P Ti1 O00F 88.19(14) . . ?
O00P Ti1 O00H 92.07(15) . . ?
Ti5 Ti2 Na1 92.7(2) . . ?
Ti5 Ti2 Na1A 77.90(14) . . ?
O0A Ti2 Ti5 147.47(11) . . ?
O0A Ti2 O0C 92.14(14) . . ?
O0A Ti2 O00E 175.30(14) . . ?
O0A Ti2 O00K 91.64(14) . . ?
O0A Ti2 O09 84.72(13) . 2_656 ?
O0A Ti2 Na1 79.3(3) . . ?
O0A Ti2 Na1A 94.91(17) . . ?
O0C Ti2 Ti5 118.41(9) . . ?
O0C Ti2 O09 76.76(12) . 2_656 ?
O0C Ti2 Na1 121.01(19) . . ?
O0C Ti2 Na1A 123.73(12) . . ?
O00E Ti2 Ti5 36.66(9) . . ?
O00E Ti2 O0C 83.24(12) . . ?
O00E Ti2 O09 93.31(13) . 2_656 ?
O00E Ti2 Na1 103.9(2) . . ?
O00E Ti2 Na1A 88.44(16) . . ?
O00K Ti2 Ti5 98.66(10) . . ?
O00K Ti2 O0C 90.21(14) . . ?
O00K Ti2 O00E 89.29(13) . . ?
O00K Ti2 O09 166.30(14) . 2_656 ?
O00K Ti2 Na1 33.1(2) . . ?
O00K Ti2 Na1A 33.94(14) . . ?
O00N Ti2 Ti5 44.10(11) . . ?
O00N Ti2 O0A 103.40(15) . . ?
O00N Ti2 O0C 157.01(14) . . ?
O00N Ti2 O00E 80.75(14) . . ?
O00N Ti2 O00K 105.93(16) . . ?
O00N Ti2 O09 87.77(14) . 2_656 ?
O00N Ti2 Na1 79.1(2) . . ?
O00N Ti2 Na1A 72.31(15) . . ?
O09 Ti2 Ti5 91.38(9) 2_656 . ?
O09 Ti2 Na1 156.2(2) 2_656 . ?
O09 Ti2 Na1A 159.47(13) 2_656 . ?
Ti1 Ti3 Na1 148.5(2) . . ?
Ti1 Ti3 Na1A 131.80(15) . . ?
Ti5 Ti3 Ti1 68.19(3) . . ?
Ti5 Ti3 Na1 97.8(2) . . ?
Ti5 Ti3 Na1A 87.48(13) . . ?
O00F Ti3 Ti1 38.60(9) . . ?
O00F Ti3 Ti5 103.65(9) . . ?
O00F Ti3 O00J 70.44(12) . . ?
O00F Ti3 O011 96.78(14) . . ?
O00F Ti3 Na1 130.7(2) . . ?
O00F Ti3 Na1A 121.54(15) . . ?
O00J Ti3 Ti1 31.86(8) . . ?
O00J Ti3 Ti5 39.56(8) . . ?
O00J Ti3 Na1 136.3(2) . . ?
O00J Ti3 Na1A 122.96(17) . . ?
O00N Ti3 Ti1 106.36(10) . . ?
O00N Ti3 Ti5 48.48(10) . . ?
O00N Ti3 O00F 144.65(13) . . ?
O00N Ti3 O00J 74.85(12) . . ?
O00N Ti3 O011 75.92(15) . . ?
O00N Ti3 Na1 80.4(2) . . ?
O00N Ti3 Na1A 83.20(14) . . ?
O00O Ti3 Ti1 97.68(11) . . ?
O00O Ti3 Ti5 121.97(11) . . ?
O00O Ti3 O00F 91.81(14) . . ?
O00O Ti3 O00J 101.65(14) . . ?
O00O Ti3 O00N 88.73(15) . . ?
O00O Ti3 O011 163.21(15) . . ?
O00O Ti3 Na1 113.3(3) . . ?
O00O Ti3 Na1A 130.16(19) . . ?
O010 Ti3 Ti1 139.71(16) . . ?
O010 Ti3 Ti5 128.33(14) . . ?
O010 Ti3 O00F 104.54(17) . . ?
O010 Ti3 O00J 158.48(18) . . ?
O010 Ti3 O00N 110.23(17) . . ?
O010 Ti3 O00O 99.40(18) . . ?
O010 Ti3 O011 92.40(18) . . ?
O010 Ti3 Na1 33.0(2) . . ?
O010 Ti3 Na1A 40.85(19) . . ?
O011 Ti3 Ti1 80.51(11) . . ?
O011 Ti3 Ti5 41.83(10) . . ?
O011 Ti3 O00J 68.09(13) . . ?
O011 Ti3 Na1 71.3(3) . . ?
O011 Ti3 Na1A 55.60(18) . . ?
O00I Ti4 Ti6 118.57(9) . . ?
O00L Ti4 Ti6 37.09(9) . . ?
O00L Ti4 O00I 82.86(13) . . ?
O00L Ti4 O00M 91.96(13) . . ?
O00M Ti4 Ti6 90.74(9) . . ?
O00M Ti4 O00I 76.49(12) . . ?
O00R Ti4 Ti6 146.58(11) . . ?
O00R Ti4 O00I 92.74(14) . . ?
O00R Ti4 O00L 175.26(15) . . ?
O00R Ti4 O00M 85.27(14) . . ?
O00X Ti4 Ti6 99.13(11) . . ?
O00X Ti4 O00I 89.28(15) . . ?
O00X Ti4 O00L 89.52(15) . . ?
O00X Ti4 O00M 165.38(15) . . ?
O00X Ti4 O00R 92.20(16) . . ?
O00Y Ti4 Ti6 43.74(12) . . ?
O00Y Ti4 O00I 157.58(15) . . ?
O00Y Ti4 O00L 80.84(15) . . ?
O00Y Ti4 O00M 88.76(16) . . ?
O00Y Ti4 O00R 102.92(16) . . ?
O00Y Ti4 O00X 105.83(18) . . ?
Ti3 Ti5 Ti2 68.04(3) . . ?
O00E Ti5 Ti2 38.31(9) . . ?
O00E Ti5 Ti3 103.71(9) . . ?
O00E Ti5 O00N 70.17(12) . . ?
O00E Ti5 O011 97.95(14) . . ?
O00J Ti5 Ti2 107.63(10) . . ?
O00J Ti5 Ti3 49.46(10) . . ?
O00J Ti5 O00E 145.42(14) . . ?
O00J Ti5 O00N 75.98(13) . . ?
O00J Ti5 O011 76.10(14) . . ?
O00N Ti5 Ti2 31.86(8) . . ?
O00N Ti5 Ti3 39.98(8) . . ?
O00T Ti5 Ti2 97.53(11) . . ?
O00T Ti5 Ti3 120.93(11) . . ?
O00T Ti5 O00E 91.17(14) . . ?
O00T Ti5 O00J 87.81(15) . . ?
O00T Ti5 O00N 99.96(14) . . ?
O00T Ti5 O011 162.36(15) . . ?
O011 Ti5 Ti2 80.84(11) . . ?
O011 Ti5 Ti3 42.16(11) . . ?
O011 Ti5 O00N 69.43(14) . . ?
O013 Ti5 Ti2 137.28(16) . . ?
O013 Ti5 Ti3 129.96(15) . . ?
O013 Ti5 O00E 102.60(18) . . ?
O013 Ti5 O00J 111.60(18) . . ?
O013 Ti5 O00N 158.75(19) . . ?
O013 Ti5 O00T 100.14(19) . . ?
O013 Ti5 O011 92.59(19) . . ?
Ti8 Ti6 Ti4 68.85(3) . . ?
O00L Ti6 Ti4 38.65(9) . . ?
O00L Ti6 Ti8 105.12(10) . . ?
O00L Ti6 O00Y 70.79(13) . . ?
O00L Ti6 O015 98.44(16) . . ?
O00Q Ti6 Ti4 100.04(11) . . ?
O00Q Ti6 Ti8 121.02(12) . . ?
O00Q Ti6 O00L 92.79(15) . . ?
O00Q Ti6 O00Y 102.67(15) . . ?
O00Q Ti6 O014 88.09(16) . . ?
O00Q Ti6 O015 161.83(17) . . ?
O00Y Ti6 Ti4 32.15(9) . . ?
O00Y Ti6 Ti8 39.94(9) . . ?
O012 Ti6 Ti4 135.55(17) . . ?
O012 Ti6 Ti8 128.96(16) . . ?
O012 Ti6 O00L 101.25(18) . . ?
O012 Ti6 O00Q 100.2(2) . . ?
O012 Ti6 O00Y 156.1(2) . . ?
O012 Ti6 O014 111.62(19) . . ?
O012 Ti6 O015 91.7(2) . . ?
O014 Ti6 Ti4 108.24(11) . . ?
O014 Ti6 Ti8 48.11(11) . . ?
O014 Ti6 O00L 146.44(15) . . ?
O014 Ti6 O00Y 76.29(14) . . ?
O014 Ti6 O015 74.66(17) . . ?
O015 Ti6 Ti4 80.49(12) . . ?
O015 Ti6 Ti8 42.05(11) . . ?
O015 Ti6 O00Y 68.13(15) . . ?
O00G Ti7 Ti8 37.36(9) . . ?
O00G Ti7 O00U 84.27(14) . . ?
O00G Ti7 O00V 92.92(15) . . ?
O00S Ti7 Ti8 99.31(11) . . ?
O00S Ti7 O00G 89.62(15) . . ?
O00S Ti7 O00U 90.46(15) . . ?
O00S Ti7 O00V 166.56(15) . . ?
O00S Ti7 O00W 92.13(16) . . ?
O00U Ti7 Ti8 119.98(11) . . ?
O00V Ti7 Ti8 90.64(11) . . ?
O00V Ti7 O00U 76.69(14) . . ?
O00W Ti7 Ti8 147.53(12) . . ?
O00W Ti7 O00G 173.99(16) . . ?
O00W Ti7 O00U 89.97(16) . . ?
O00W Ti7 O00V 84.07(16) . . ?
O014 Ti7 Ti8 44.07(12) . . ?
O014 Ti7 O00G 81.44(15) . . ?
O014 Ti7 O00S 105.45(18) . . ?
O014 Ti7 O00U 158.44(16) . . ?
O014 Ti7 O00V 87.98(17) . . ?
O014 Ti7 O00W 103.60(17) . . ?
Ti6 Ti8 Ti7 68.77(3) . . ?
O00G Ti8 Ti6 104.94(10) . . ?
O00G Ti8 Ti7 38.59(9) . . ?
O00G Ti8 O014 70.90(13) . . ?
O00G Ti8 O015 98.44(16) . . ?
O00Y Ti8 Ti6 48.03(10) . . ?
O00Y Ti8 Ti7 108.03(11) . . ?
O00Y Ti8 O00G 146.20(15) . . ?
O00Y Ti8 O014 75.94(14) . . ?
O00Y Ti8 O015 74.93(16) . . ?
O00Z Ti8 Ti6 120.10(12) . . ?
O00Z Ti8 Ti7 98.47(13) . . ?
O00Z Ti8 O00G 91.98(16) . . ?
O00Z Ti8 O00Y 88.17(16) . . ?
O00Z Ti8 O014 101.38(17) . . ?
O00Z Ti8 O015 161.88(17) . . ?
O6 Ti8 Ti6 130.38(18) . . ?
O6 Ti8 Ti7 136.38(16) . . ?
O6 Ti8 O00G 101.49(19) . . ?
O6 Ti8 O00Y 111.78(19) . . ?
O6 Ti8 O00Z 99.9(2) . . ?
O6 Ti8 O014 157.6(2) . . ?
O6 Ti8 O015 92.6(2) . . ?
O014 Ti8 Ti6 39.59(10) . . ?
O014 Ti8 Ti7 32.31(9) . . ?
O015 Ti8 Ti6 42.75(12) . . ?
O015 Ti8 Ti7 81.03(13) . . ?
O015 Ti8 O014 68.58(16) . . ?
C01C O0A Ti2 132.1(3) . . ?
C018 O0B Ti1 116.2(3) . . ?
C016 O0C Ti2 115.0(3) . . ?
C019 O0D Ti1 115.6(3) . . ?
Ti5 O00E Ti2 105.03(14) . . ?
C01P O00E Ti2 131.0(3) . . ?
C01P O00E Ti5 124.0(3) . . ?
Ti3 O00F Ti1 104.32(14) . . ?
C01W O00F Ti1 132.1(3) . . ?
C01W O00F Ti3 123.6(3) . . ?
Ti8 O00G Ti7 104.05(15) . . ?
C03K O00G Ti7 130.1(3) . . ?
C03K O00G Ti8 125.8(3) . . ?
C025 O00H Ti1 130.6(3) . . ?
C018 O00I Ti4 116.7(3) . . ?
Ti1 O00J Ti3 103.04(15) . . ?
Ti1 O00J Ti5 144.7(2) . . ?
Ti5 O00J Ti3 90.97(12) . . ?
Ti2 O00K Na1 121.4(3) . . ?
Ti2 O00K Na1A 121.1(2) . . ?
C01E O00K Ti2 130.7(3) . . ?
C01E O00K Na1 105.7(4) . . ?
C01E O00K Na1A 107.6(3) . . ?
Ti6 O00L Ti4 104.26(15) . . ?
C03H O00L Ti4 131.3(3) . . ?
C03H O00L Ti6 124.4(3) . . ?
C019 O00M Ti4 115.1(3) . . ?
Ti2 O00N Ti3 141.7(2) . . ?
Ti2 O00N Ti5 104.04(15) . . ?
Ti3 O00N Ti5 91.54(13) . . ?
C01H O00O Ti3 132.8(3) . . ?
C01I O00P Ti1 133.4(3) . . ?
C028 O00Q Ti6 135.4(3) . . ?
C021 O00R Ti4 132.0(3) . . ?
C02K O00S Ti7 131.4(3) . . ?
C01X O00T Ti5 134.7(3) . . ?
C026 O00U Ti7 114.2(4) . . ?
C01A O00V Ti7 113.9(3) . . ?
C02E O00W Ti7 131.4(4) . . ?
C02W O00X Ti4 133.7(3) . . ?
Ti4 O00Y Ti6 104.11(17) . . ?
Ti4 O00Y Ti8 144.1(2) . . ?
Ti8 O00Y Ti6 92.04(14) . . ?
C03L O00Z Ti8 133.4(4) . . ?
C017 O09 Ti2 113.9(3) . 2_656 ?
Ti3 O010 Na1 124.2(3) . . ?
Ti3 O010 Na1A 111.1(3) . . ?
Ti3 O011 Na1A 85.16(19) . . ?
Ti5 O011 Ti3 96.01(16) . . ?
Ti5 O011 Na1A 133.4(2) . . ?
Ti6 O014 Ti8 92.30(16) . . ?
Ti7 O014 Ti6 144.6(2) . . ?
Ti7 O014 Ti8 103.61(16) . . ?
Ti8 O015 Ti6 95.20(17) . . ?
C5 N2 Na1 172.6(15) . . ?
C5 N2 Na1A 159.8(12) . . ?
O00V C01A O00V 128.0(6) . 2_656 ?
O00V C01A C026 116.0(3) . . ?
O00V C01A C026 116.0(3) 2_656 . ?
C01C C01B C034 121.5(4) . . ?
C01Q C01B C01C 117.4(5) . . ?
C01Q C01B C034 120.5(4) . . ?
O0A C01C C01B 119.8(4) . . ?
O0A C01C C01D 119.5(4) . . ?
C01D C01C C01B 120.7(4) . . ?
C01C C01D C02D 117.9(4) . . ?
C02F C01D C01C 118.7(5) . . ?
C02F C01D C02D 123.2(4) . . ?
O00K C01E C01L 120.2(4) . . ?
O00K C01E C01N 119.2(4) . . ?
O00K C01E Na1 48.7(3) . . ?
C01L C01E C01N 120.5(5) . . ?
C01L C01E Na1 103.8(4) . . ?
C01N C01E Na1 115.4(4) . . ?
C01M C01G H01G 119.0 . . ?
C01M C01G C02N 122.1(5) . . ?
C02N C01G H01G 119.0 . . ?
O00O C01H C01Z 119.2(4) . . ?
O00O C01H C02M 120.9(5) . . ?
C02M C01H C01Z 119.7(5) . . ?
O00P C01I C01M 120.4(4) . . ?
O00P C01I C02C 119.1(4) . . ?
C01M C01I C02C 120.5(5) . . ?
C03T C01J C02A 123.1(5) . . ?
C03T C01J C025 118.4(5) . . ?
C025 C01J C02A 118.2(5) . . ?
C01Y C01K H01K 119.1 . . ?
C01Y C01K C03B 121.8(5) . . ?
C03B C01K H01K 119.1 . . ?
C01E C01L C03D 118.7(5) . . ?
C01E C01L C034 122.3(4) . . ?
C03D C01L C034 118.2(5) . . ?
C01G C01M C03F 121.4(5) . . ?
C01I C01M C01G 119.3(5) . . ?
C01I C01M C03F 119.2(5) . . ?
C01E C01N C02S 119.9(5) . . ?
C03Y C01N C01E 117.8(5) . . ?
C03Y C01N C02S 122.1(5) . . ?
O00E C01P C02B 118.9(5) . . ?
O00E C01P C02H 119.4(4) . . ?
C02B C01P C02H 121.7(5) . . ?
C01B C01Q H01Q 118.6 . . ?
C01B C01Q C01R 122.8(5) . . ?
C01R C01Q H01Q 118.6 . . ?
C01Q C01R C038 118.9(5) . . ?
C02F C01R C01Q 117.3(5) . . ?
C02F C01R C038 123.7(5) . . ?
C02B C01S H01S 119.0 . . ?
C02G C01S H01S 119.0 . . ?
C02G C01S C02B 122.0(5) . . ?
C01W C01T C022 123.7(5) . . ?
C01W C01T C035 117.3(5) . . ?
C035 C01T C022 119.0(5) . . ?
C03N C01U C02V 120.4(5) . . ?
C028 C01U C02V 121.2(5) . . ?
C028 C01U C03N 118.3(5) . . ?
C02K C01V C03R 120.6(5) . . ?
C02T C01V C02K 119.1(5) . . ?
C02T C01V C03R 120.0(5) . . ?
O00F C01W C023 119.7(5) . . ?
C01T C01W O00F 118.4(5) . . ?
C01T C01W C023 121.9(5) . . ?
O00T C01X C01Y 119.3(4) . . ?
O00T C01X C037 121.9(5) . . ?
C037 C01X C01Y 118.6(4) . . ?
C01K C01Y C01X 120.5(5) . . ?
C01K C01Y C02Z 120.2(5) . . ?
C01X C01Y C02Z 119.2(4) . . ?
C01H C01Z C022 119.8(4) . . ?
C02U C01Z C01H 119.3(5) . . ?
C02U C01Z C022 120.8(5) . . ?
C01J C02A H02A 107.9 . . ?
C01J C02A H02B 107.9 . . ?
H02A C02A H02B 107.2 . . ?
C037 C02A C01J 117.6(5) . . ?
C037 C02A H02A 107.9 . . ?
C037 C02A H02B 107.9 . . ?
C01P C02B C01S 118.1(5) . . ?
C01P C02B C02Z 122.6(4) . . ?
C01S C02B C02Z 119.3(5) . . ?
C01I C02C C03C 121.4(5) . . ?
C02L C02C C01I 118.6(5) . . ?
C02L C02C C03C 119.4(4) . . ?
C01D C02D H02C 108.1 . . ?
C01D C02D H02D 108.1 . . ?
C01D C02D C02M 117.0(4) . . ?
H02C C02D H02D 107.3 . . ?
C02M C02D H02C 108.1 . . ?
C02M C02D H02D 108.1 . . ?
O00W C02E C04B 119.7(5) . . ?
O00W C02E C027 118.8(5) . . ?
C027 C02E C04B 121.3(5) . . ?
C01D C02F C01R 123.2(5) . . ?
C01D C02F H02F 118.4 . . ?
C01R C02F H02F 118.4 . . ?
C01S C02G C03X 118.2(5) . . ?
C01S C02G C04H 123.1(6) . . ?
C03X C02G C04H 118.7(6) . . ?
C01P C02H C02S 122.3(4) . . ?
C01P C02H C03X 117.4(5) . . ?
C03X C02H C02S 120.3(5) . . ?
C021 C02J C03O 118.4(5) . . ?
C050 C02J C03O 124.8(5) . . ?
C050 C02J C021 116.5(6) . . ?
O00S C02K C01V 119.4(5) . . ?
O00S C02K C031 119.1(5) . . ?
C01V C02K C031 121.5(5) . . ?
C02C C02L H02L 119.2 . . ?
C02C C02L C02N 121.6(5) . . ?
C02N C02L H02L 119.2 . . ?
C01H C02M C02D 120.5(4) . . ?
C036 C02M C01H 118.8(5) . . ?
C036 C02M C02D 120.6(5) . . ?
C01G C02N C02L 117.7(5) . . ?
C01G C02N C04F 123.1(5) . . ?
C02L C02N C04F 119.2(5) . . ?
C03K C02O C03S 123.1(5) . . ?
C03Z C02O C03K 116.7(6) . . ?
C03Z C02O C03S 120.2(5) . . ?
C03H C02P C03I 119.2(5) . . ?
C03H C02P C024 122.0(5) . . ?
C03I C02P C024 118.8(5) . . ?
C03I C02Q C03M 118.0(5) . . ?
C03I C02Q C04I 121.6(6) . . ?
C03M C02Q C04I 120.4(6) . . ?
C03P C02R H02R 118.4 . . ?
C023 C02R H02R 118.4 . . ?
C023 C02R C03P 123.2(5) . . ?
C01N C02S C02H 112.1(4) . . ?
C01N C02S H02E 109.2 . . ?
C01N C02S H02G 109.2 . . ?
C02H C02S H02E 109.2 . . ?
C02H C02S H02G 109.2 . . ?
H02E C02S H02G 107.9 . . ?
C01V C02T H02T 119.2 . . ?
C01V C02T C04L 121.6(5) . . ?
C04L C02T H02T 119.2 . . ?
C01Z C02U H02U 118.8 . . ?
C01Z C02U C04G 122.4(5) . . ?
C04G C02U H02U 118.8 . . ?
C01U C02V H02H 108.2 . . ?
C01U C02V H02I 108.2 . . ?
C01U C02V C027 116.4(5) . . ?
H02H C02V H02I 107.3 . . ?
C027 C02V H02H 108.2 . . ?
C027 C02V H02I 108.2 . . ?
O00X C02W C03Q 120.4(5) . . ?
O00X C02W C04C 120.0(5) . . ?
C04C C02W C03Q 119.6(5) . . ?
C03B C02X H02X 118.0 . . ?
C03B C02X C037 123.9(5) . . ?
C037 C02X H02X 118.0 . . ?
C01Y C02Z H02J 108.7 . . ?
C01Y C02Z H02K 108.7 . . ?
C02B C02Z C01Y 114.3(4) . . ?
C02B C02Z H02J 108.7 . . ?
C02B C02Z H02K 108.7 . . ?
H02J C02Z H02K 107.6 . . ?
N2 C5 C06Q 176.5(17) . . ?
C020 C03A H03A 118.7 . . ?
C045 C03A H03A 118.7 . . ?
C045 C03A C020 122.5(5) . . ?
C01K C03B C04E 119.6(5) . . ?
C02X C03B C01K 116.7(5) . . ?
C02X C03B C04E 123.7(5) . . ?
C02C C03C H03B 107.4 . . ?
C02C C03C H03C 107.4 . . ?
C02C C03C C030 119.8(4) . . ?
H03B C03C H03C 106.9 . . ?
C030 C03C H03B 107.4 . . ?
C030 C03C H03C 107.4 . . ?
C01L C03D H03D 119.0 . . ?
C047 C03D C01L 122.1(5) . . ?
C047 C03D H03D 119.0 . . ?
C01M C03F H03E 109.2 . . ?
C01M C03F H03F 109.2 . . ?
H03E C03F H03F 107.9 . . ?
C023 C03F C01M 111.9(4) . . ?
C023 C03F H03E 109.2 . . ?
C023 C03F H03F 109.2 . . ?
C03Z C03G C04X 122.0(6) . . ?
C044 C03G C03Z 116.7(5) . . ?
C044 C03G C04X 121.4(6) . . ?
O00L C03H C040 119.2(5) . . ?
C02P C03H O00L 119.0(5) . . ?
C02P C03H C040 121.8(5) . . ?
C02P C03I H03I 119.5 . . ?
C02Q C03I C02P 121.0(5) . . ?
C02Q C03I H03I 119.5 . . ?
H03G C03J H03H 107.8 . . ?
C04C C03J H03G 109.1 . . ?
C04C C03J H03H 109.1 . . ?
C040 C03J H03G 109.1 . . ?
C040 C03J H03H 109.1 . . ?
C040 C03J C04C 112.6(5) . . ?
O00G C03K C02O 117.5(5) . . ?
C029 C03K O00G 119.2(5) . . ?
C029 C03K C02O 123.4(5) . . ?
O00Z C03L C03V 121.2(5) . . ?
O00Z C03L C032 118.7(5) . . ?
C032 C03L C03V 120.0(5) . . ?
C02Q C03M H03M 117.9 . . ?
C02Q C03M C040 124.2(6) . . ?
C040 C03M H03M 117.9 . . ?
C01U C03N H03N 118.5 . . ?
C045 C03N C01U 123.1(5) . . ?
C045 C03N H03N 118.5 . . ?
C02J C03O H03J 107.6 . . ?
C02J C03O H03K 107.6 . . ?
H03J C03O H03K 107.0 . . ?
C03V C03O C02J 119.0(5) . . ?
C03V C03O H03J 107.6 . . ?
C03V C03O H03K 107.6 . . ?
C02R C03P C057 123.4(6) . . ?
C035 C03P C02R 116.0(5) . . ?
C035 C03P C057 120.4(6) . . ?
C02W C03Q C049 121.2(5) . . ?
C04D C03Q C02W 118.3(5) . . ?
C04D C03Q C049 119.7(5) . . ?
C01V C03R H03L 108.9 . . ?
C01V C03R H03O 108.9 . . ?
C01V C03R C029 113.3(4) . . ?
H03L C03R H03O 107.7 . . ?
C029 C03R H03L 108.9 . . ?
C029 C03R H03O 108.9 . . ?
C02O C03S H03P 108.6 . . ?
C02O C03S H03Q 108.6 . . ?
C02O C03S C032 114.7(5) . . ?
H03P C03S H03Q 107.6 . . ?
C032 C03S H03P 108.6 . . ?
C032 C03S H03Q 108.6 . . ?
C01J C03T H03T 118.3 . . ?
C04Q C03T C01J 123.3(6) . . ?
C04Q C03T H03T 118.3 . . ?
C04D C03U C052 121.9(5) . . ?
C04K C03U C04D 117.6(6) . . ?
C04K C03U C052 120.2(6) . . ?
C03L C03V C03O 121.0(5) . . ?
C03L C03V C03W 118.0(5) . . ?
C03W C03V C03O 120.9(5) . . ?
C03V C03W H03W 118.5 . . ?
C043 C03W C03V 123.0(6) . . ?
C043 C03W H03W 118.5 . . ?
C02G C03X C02H 122.5(5) . . ?
C02G C03X H03X 118.7 . . ?
C02H C03X H03X 118.7 . . ?
C01N C03Y H03Y 118.0 . . ?
C01N C03Y C047 124.0(5) . . ?
C047 C03Y H03Y 118.0 . . ?
C02O C03Z C03G 123.1(6) . . ?
C02O C03Z H03Z 118.5 . . ?
C03G C03Z H03Z 118.5 . . ?
H04A C04A H04B 109.5 . . ?
H04A C04A H04C 109.5 . . ?
H04B C04A H04C 109.5 . . ?
C038 C04A H04A 109.5 . . ?
C038 C04A H04B 109.5 . . ?
C038 C04A H04C 109.5 . . ?
C02E C04B C046 121.2(5) . . ?
C04V C04B C02E 117.2(5) . . ?
C04V C04B C046 121.0(5) . . ?
C02W C04C C03J 120.6(5) . . ?
C02W C04C C04K 118.2(5) . . ?
C04K C04C C03J 121.2(5) . . ?
C03Q C04D C03U 122.6(5) . . ?
C03Q C04D H04D 118.7 . . ?
C03U C04D H04D 118.7 . . ?
C03B C04E C05K 111.1(5) . . ?
C05L C04E C03B 111.5(5) . . ?
C05L C04E C05K 108.7(7) . . ?
C05L C04E C069 109.9(8) . . ?
C069 C04E C03B 108.7(6) . . ?
C069 C04E C05K 106.7(6) . . ?
C05A C04F C02N 108.1(6) . . ?
C05A C04F C054 108.2(6) . . ?
C053 C04F C02N 112.3(5) . . ?
C053 C04F C05A 107.8(6) . . ?
C053 C04F C054 109.8(6) . . ?
C054 C04F C02N 110.4(5) . . ?
C02U C04G C04S 120.9(5) . . ?
C036 C04G C02U 116.9(5) . . ?
C036 C04G C04S 122.2(5) . . ?
C02G C04H C056 111.5(6) . . ?
C05G C04H C02G 109.4(6) . . ?
C05G C04H C056 106.1(6) . . ?
C060 C04H C02G 109.8(6) . . ?
C060 C04H C05G 111.6(8) . . ?
C060 C04H C056 108.3(7) . . ?
C02Q C04I C05D 107.9(6) . . ?
C05F C04I C02Q 112.6(6) . . ?
C05F C04I C05D 106.6(7) . . ?
C05F C04I C062 108.2(7) . . ?
C062 C04I C02Q 109.4(6) . . ?
C062 C04I C05D 112.1(7) . . ?
H04E C04J H04F 109.5 . . ?
H04E C04J H04G 109.5 . . ?
H04F C04J H04G 109.5 . . ?
C038 C04J H04E 109.5 . . ?
C038 C04J H04F 109.5 . . ?
C038 C04J H04G 109.5 . . ?
C03U C04K C04C 123.3(6) . . ?
C03U C04K H04K 118.3 . . ?
C04C C04K H04K 118.3 . . ?
C02T C04L C05C 119.1(6) . . ?
C048 C04L C02T 118.0(5) . . ?
C048 C04L C05C 122.8(6) . . ?
H04H C04M H04I 109.5 . . ?
H04H C04M H04J 109.5 . . ?
H04I C04M H04J 109.5 . . ?
C038 C04M H04H 109.5 . . ?
C038 C04M H04I 109.5 . . ?
C038 C04M H04J 109.5 . . ?
C8 C9 C6 103.3(8) . . ?
C8 C9 C045 110.1(6) . . ?
C7 C9 C8 110.2(8) . . ?
C7 C9 C6 113.1(9) . . ?
C7 C9 C045 112.1(6) . . ?
C6 C9 C045 107.7(6) . . ?
C04Q C04O H04O 119.0 . . ?
C030 C04O H04O 119.0 . . ?
C030 C04O C04Q 122.1(5) . . ?
C03T C04Q C04O 116.7(5) . . ?
C03T C04Q C2 122.4(6) . . ?
C04O C04Q C2 120.8(6) . . ?
C04W C04R H04R 119.0 . . ?
C04W C04R C033 122.0(6) . . ?
C033 C04R H04R 119.0 . . ?
C05T C04S C04G 111.2(6) . . ?
C05T C04S C06H 110.4(9) . . ?
C05T C04S C06K 111.2(8) . . ?
C06H C04S C04G 108.4(6) . . ?
C06K C04S C04G 112.7(6) . . ?
C06K C04S C06H 102.5(8) . . ?
C04V C04U C05O 119.2(6) . . ?
C042 C04U C04V 117.0(6) . . ?
C042 C04U C05O 123.6(6) . . ?
C04B C04V C04U 122.9(6) . . ?
C04B C04V H04V 118.5 . . ?
C04U C04V H04V 118.5 . . ?
C04R C04W C05B 122.6(7) . . ?
C04R C04W C050 116.1(6) . . ?
C050 C04W C05B 121.3(6) . . ?
C03G C04X C05J 114.1(6) . . ?
C03G C04X C05Q 109.0(6) . . ?
C03G C04X C064 109.3(6) . . ?
C05J C04X C05Q 107.0(7) . . ?
C05J C04X C064 107.9(7) . . ?
C05Q C04X C064 109.4(7) . . ?
C06D C04Y C06T 112.0(8) . . ?
C06D C04Y C043 113.3(6) . . ?
C06D C04Y C067 104.5(8) . . ?
C06T C04Y C043 109.3(6) . . ?
C06T C04Y C067 108.4(9) . . ?
C067 C04Y C043 109.0(6) . . ?
H04L C04Z H04M 109.5 . . ?
H04L C04Z H04N 109.5 . . ?
H04M C04Z H04N 109.5 . . ?
C057 C04Z H04L 109.5 . . ?
C057 C04Z H04M 109.5 . . ?
C057 C04Z H04N 109.5 . . ?
C04F C05A H05A 109.5 . . ?
C04F C05A H05B 109.5 . . ?
C04F C05A H05C 109.5 . . ?
H05A C05A H05B 109.5 . . ?
H05A C05A H05C 109.5 . . ?
H05B C05A H05C 109.5 . . ?
C04W C05B C06W 108.7(6) . . ?
C06B C05B C04W 107.5(8) . . ?
C06B C05B C06N 110.0(8) . . ?
C06B C05B C06W 110.6(9) . . ?
C06N C05B C04W 112.3(7) . . ?
C06N C05B C06W 107.8(9) . . ?
C05X C05C C04L 109.9(6) . . ?
C05X C05C C05Y 103.3(7) . . ?
C05Y C05C C04L 112.9(6) . . ?
C06J C05C C04L 110.0(7) . . ?
C06J C05C C05X 108.9(7) . . ?
C06J C05C C05Y 111.7(8) . . ?
C04I C05D H05D 109.5 . . ?
C04I C05D H05E 109.5 . . ?
C04I C05D H05F 109.5 . . ?
H05D C05D H05E 109.5 . . ?
H05D C05D H05F 109.5 . . ?
H05E C05D H05F 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C04I C05F H05G 109.5 . . ?
C04I C05F H05H 109.5 . . ?
C04I C05F H05I 109.5 . . ?
H05G C05F H05H 109.5 . . ?
H05G C05F H05I 109.5 . . ?
H05H C05F H05I 109.5 . . ?
C04H C05G H05J 109.5 . . ?
C04H C05G H05K 109.5 . . ?
C04H C05G H05L 109.5 . . ?
H05J C05G H05K 109.5 . . ?
H05J C05G H05L 109.5 . . ?
H05K C05G H05L 109.5 . . ?
C04Q C2 C4 108.7(8) . . ?
C3 C2 C04Q 112.9(6) . . ?
C3 C2 C4 109.8(10) . . ?
C1 C2 C04Q 107.1(8) . . ?
C1 C2 C3 113.5(10) . . ?
C1 C2 C4 104.3(10) . . ?
C04X C05J H05M 109.5 . . ?
C04X C05J H05N 109.5 . . ?
C04X C05J H05O 109.5 . . ?
H05M C05J H05N 109.5 . . ?
H05M C05J H05O 109.5 . . ?
H05N C05J H05O 109.5 . . ?
C04E C05K H05P 109.5 . . ?
C04E C05K H05Q 109.5 . . ?
C04E C05K H05R 109.5 . . ?
H05P C05K H05Q 109.5 . . ?
H05P C05K H05R 109.5 . . ?
H05Q C05K H05R 109.5 . . ?
C04E C05L H05S 109.5 . . ?
C04E C05L H05T 109.5 . . ?
C04E C05L H05U 109.5 . . ?
H05S C05L H05T 109.5 . . ?
H05S C05L H05U 109.5 . . ?
H05T C05L H05U 109.5 . . ?
H05V C05M H05W 109.5 . . ?
H05V C05M H05X 109.5 . . ?
H05W C05M H05X 109.5 . . ?
C051 C05M H05V 109.5 . . ?
C051 C05M H05W 109.5 . . ?
C051 C05M H05X 109.5 . . ?
H05Y C05N H 109.5 . . ?
H05Y C05N HA 109.5 . . ?
H C05N HA 109.5 . . ?
C05O C05N H05Y 109.5 . . ?
C05O C05N H 109.5 . . ?
C05O C05N HA 109.5 . . ?
C04U C05O C06A 109.3(9) . . ?
C05N C05O C04U 112.7(6) . . ?
C05N C05O C06A 105.0(8) . . ?
C06E C05O C04U 108.7(7) . . ?
C06E C05O C05N 110.5(9) . . ?
C06E C05O C06A 110.6(8) . . ?
H05Z C05P HB 109.5 . . ?
H05Z C05P HC 109.5 . . ?
HB C05P HC 109.5 . . ?
C052 C05P H05Z 109.5 . . ?
C052 C05P HB 109.5 . . ?
C052 C05P HC 109.5 . . ?
C04X C05Q H05 109.5 . . ?
C04X C05Q HD 109.5 . . ?
C04X C05Q HE 109.5 . . ?
H05 C05Q HD 109.5 . . ?
H05 C05Q HE 109.5 . . ?
HD C05Q HE 109.5 . . ?
H1 C05S HF 109.5 . . ?
H1 C05S HG 109.5 . . ?
HF C05S HG 109.5 . . ?
C057 C05S H1 109.5 . . ?
C057 C05S HF 109.5 . . ?
C057 C05S HG 109.5 . . ?
C04S C05T H2 109.5 . . ?
C04S C05T HH 109.5 . . ?
C04S C05T HI 109.5 . . ?
H2 C05T HH 109.5 . . ?
H2 C05T HI 109.5 . . ?
HH C05T HI 109.5 . . ?
H3 C05U HJ 109.5 . . ?
H3 C05U HK 109.5 . . ?
HJ C05U HK 109.5 . . ?
C051 C05U H3 109.5 . . ?
C051 C05U HJ 109.5 . . ?
C051 C05U HK 109.5 . . ?
H4 C05W HL 109.5 . . ?
H4 C05W HM 109.5 . . ?
HL C05W HM 109.5 . . ?
C051 C05W H4 109.5 . . ?
C051 C05W HL 109.5 . . ?
C051 C05W HM 109.5 . . ?
C05C C05X H5 109.5 . . ?
C05C C05X HN 109.5 . . ?
C05C C05X HO 109.5 . . ?
H5 C05X HN 109.5 . . ?
H5 C05X HO 109.5 . . ?
HN C05X HO 109.5 . . ?
C05C C05Y H6 109.5 . . ?
C05C C05Y HP 109.5 . . ?
C05C C05Y HQ 109.5 . . ?
H6 C05Y HP 109.5 . . ?
H6 C05Y HQ 109.5 . . ?
HP C05Y HQ 109.5 . . ?
C05O C06A H06A 109.5 . . ?
C05O C06A H06B 109.5 . . ?
C05O C06A H06C 109.5 . . ?
H06A C06A H06B 109.5 . . ?
H06A C06A H06C 109.5 . . ?
H06B C06A H06C 109.5 . . ?
C05B C06B H06D 109.5 . . ?
C05B C06B H06E 109.5 . . ?
C05B C06B H06F 109.5 . . ?
H06D C06B H06E 109.5 . . ?
H06D C06B H06F 109.5 . . ?
H06E C06B H06F 109.5 . . ?
C04Y C06D H06G 109.5 . . ?
C04Y C06D H06H 109.5 . . ?
C04Y C06D H06I 109.5 . . ?
H06G C06D H06H 109.5 . . ?
H06G C06D H06I 109.5 . . ?
H06H C06D H06I 109.5 . . ?
C05O C06E H06J 109.5 . . ?
C05O C06E H06K 109.5 . . ?
C05O C06E H06L 109.5 . . ?
H06J C06E H06K 109.5 . . ?
H06J C06E H06L 109.5 . . ?
H06K C06E H06L 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C04S C06H H06M 109.5 . . ?
C04S C06H H06N 109.5 . . ?
C04S C06H H06O 109.5 . . ?
H06M C06H H06N 109.5 . . ?
H06M C06H H06O 109.5 . . ?
H06N C06H H06O 109.5 . . ?
C05C C06J H06P 109.5 . . ?
C05C C06J H06Q 109.5 . . ?
C05C C06J H06R 109.5 . . ?
H06P C06J H06Q 109.5 . . ?
H06P C06J H06R 109.5 . . ?
H06Q C06J H06R 109.5 . . ?
C04S C06K H06S 109.5 . . ?
C04S C06K H06T 109.5 . . ?
C04S C06K H06U 109.5 . . ?
H06S C06K H06T 109.5 . . ?
H06S C06K H06U 109.5 . . ?
H06T C06K H06U 109.5 . . ?
C05B C06N H06V 109.5 . . ?
C05B C06N H06W 109.5 . . ?
C05B C06N H06X 109.5 . . ?
H06V C06N H06W 109.5 . . ?
H06V C06N H06X 109.5 . . ?
H06W C06N H06X 109.5 . . ?
C5 C06Q H06Y 109.5 . . ?
C5 C06Q HR 109.5 . . ?
C5 C06Q HS 109.5 . . ?
H06Y C06Q HR 109.5 . . ?
H06Y C06Q HS 109.5 . . ?
HR C06Q HS 109.5 . . ?
C9 C6 H6A 109.5 . . ?
C9 C6 H6B 109.5 . . ?
C9 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C04Y C06T H06Z 109.5 . . ?
C04Y C06T HT 109.5 . . ?
C04Y C06T HU 109.5 . . ?
H06Z C06T HT 109.5 . . ?
H06Z C06T HU 109.5 . . ?
HT C06T HU 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C05B C06W H06 109.5 . . ?
C05B C06W HV 109.5 . . ?
C05B C06W HW 109.5 . . ?
H06 C06W HV 109.5 . . ?
H06 C06W HW 109.5 . . ?
HV C06W HW 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O0C C016 O0C 127.8(6) . 2_656 ?
O0C C016 C017 116.1(3) 2_656 . ?
O0C C016 C017 116.1(3) . . ?
O09 C017 O09 125.9(6) . 2_656 ?
O09 C017 C016 117.1(3) 2_656 . ?
O09 C017 C016 117.1(3) . . ?
O0B C018 O00I 130.0(4) . . ?
O0B C018 C019 114.8(4) . . ?
O00I C018 C019 115.2(4) . . ?
O0D C019 O00M 127.0(4) . . ?
O0D C019 C018 116.8(4) . . ?
O00M C019 C018 116.2(4) . . ?
C03A C020 C024 121.5(5) . . ?
C03A C020 C028 119.1(5) . . ?
C028 C020 C024 119.3(4) . . ?
O00R C021 C02J 117.4(5) . . ?
O00R C021 C033 120.0(5) . . ?
C033 C021 C02J 122.3(5) . . ?
C01T C022 C01Z 115.4(4) . . ?
C01T C022 H02M 108.4 . . ?
C01T C022 H02N 108.4 . . ?
C01Z C022 H02M 108.4 . . ?
C01Z C022 H02N 108.4 . . ?
H02M C022 H02N 107.5 . . ?
C01W C023 C03F 121.8(5) . . ?
C02R C023 C01W 117.7(5) . . ?
C02R C023 C03F 120.5(5) . . ?
C02P C024 H02O 108.7 . . ?
C02P C024 H02P 108.7 . . ?
C020 C024 C02P 114.3(4) . . ?
C020 C024 H02O 108.7 . . ?
C020 C024 H02P 108.7 . . ?
H02O C024 H02P 107.6 . . ?
O00H C025 C01J 118.8(5) . . ?
O00H C025 C030 121.0(5) . . ?
C030 C025 C01J 120.2(5) . . ?
O00U C026 O00U 127.7(7) 2_656 . ?
O00U C026 C01A 116.1(3) . . ?
O00U C026 C01A 116.1(3) 2_656 . ?
C02E C027 C02V 119.2(5) . . ?
C042 C027 C02E 118.7(5) . . ?
C042 C027 C02V 122.0(5) . . ?
O00Q C028 C01U 120.1(5) . . ?
O00Q C028 C020 119.7(5) . . ?
C01U C028 C020 120.1(5) . . ?
C03K C029 C03R 123.4(5) . . ?
C03K C029 C044 117.7(5) . . ?
C044 C029 C03R 118.9(5) . . ?
C04O C030 C03C 120.8(5) . . ?
C04O C030 C025 119.3(5) . . ?
C025 C030 C03C 119.7(5) . . ?
C02K C031 C046 123.4(5) . . ?
C048 C031 C02K 117.0(5) . . ?
C048 C031 C046 118.9(5) . . ?
C03L C032 C03S 120.4(5) . . ?
C041 C032 C03L 119.8(5) . . ?
C041 C032 C03S 119.7(5) . . ?
C04R C033 C049 117.4(6) . . ?
C021 C033 C04R 118.1(6) . . ?
C021 C033 C049 124.0(5) . . ?
C01B C034 C01L 121.3(4) . . ?
C01B C034 H03R 107.0 . . ?
C01B C034 H03S 107.0 . . ?
C01L C034 H03R 107.0 . . ?
C01L C034 H03S 107.0 . . ?
H03R C034 H03S 106.7 . . ?
C01T C035 H035 118.2 . . ?
C03P C035 C01T 123.7(5) . . ?
C03P C035 H035 118.2 . . ?
C02M C036 H036 118.5 . . ?
C04G C036 C02M 122.9(5) . . ?
C04G C036 H036 118.5 . . ?
C01X C037 C02A 119.1(4) . . ?
C02X C037 C01X 118.5(5) . . ?
C02X C037 C02A 122.2(5) . . ?
C01R C038 C04J 110.5(5) . . ?
C04A C038 C01R 110.5(5) . . ?
C04A C038 C04J 109.7(6) . . ?
C04A C038 C04M 110.9(5) . . ?
C04M C038 C01R 108.2(5) . . ?
C04M C038 C04J 107.0(5) . . ?
C03H C040 C03J 123.4(5) . . ?
C03M C040 C03H 115.8(5) . . ?
C03M C040 C03J 120.7(5) . . ?
C032 C041 H041 119.0 . . ?
C032 C041 C043 122.1(6) . . ?
C043 C041 H041 119.0 . . ?
C04U C042 C027 122.8(5) . . ?
C04U C042 H042 118.6 . . ?
C027 C042 H042 118.6 . . ?
C03W C043 C04Y 122.6(6) . . ?
C03W C043 C041 117.2(5) . . ?
C041 C043 C04Y 120.2(6) . . ?
C03G C044 C029 122.5(6) . . ?
C03G C044 H044 118.7 . . ?
C029 C044 H044 118.7 . . ?
C03A C045 C03N 116.9(5) . . ?
C03A C045 C9 122.0(6) . . ?
C03N C045 C9 121.0(5) . . ?
C04B C046 H04P 106.8 . . ?
C04B C046 H04Q 106.8 . . ?
C031 C046 C04B 122.0(5) . . ?
C031 C046 H04P 106.8 . . ?
C031 C046 H04Q 106.8 . . ?
H04P C046 H04Q 106.7 . . ?
C03D C047 C051 122.6(5) . . ?
C03Y C047 C03D 116.6(5) . . ?
C03Y C047 C051 120.6(5) . . ?
C04L C048 C031 122.8(6) . . ?
C04L C048 H048 118.6 . . ?
C031 C048 H048 118.6 . . ?
C03Q C049 H04S 106.6 . . ?
C03Q C049 H04T 106.6 . . ?
C033 C049 C03Q 123.0(5) . . ?
C033 C049 H04S 106.6 . . ?
C033 C049 H04T 106.6 . . ?
H04S C049 H04T 106.5 . . ?
C02J C050 C04W 124.7(6) . . ?
C02J C050 H050 117.6 . . ?
C04W C050 H050 117.6 . . ?
C05M C051 C05W 105.4(7) . . ?
C05M C051 C047 109.9(6) . . ?
C05U C051 C05M 110.1(7) . . ?
C05U C051 C05W 112.3(7) . . ?
C05U C051 C047 112.3(6) . . ?
C05W C051 C047 106.6(6) . . ?
C03U C052 C055 111.8(6) . . ?
C05P C052 C03U 110.4(6) . . ?
C05P C052 C055 108.8(7) . . ?
C065 C052 C03U 108.2(7) . . ?
C065 C052 C05P 109.8(7) . . ?
C065 C052 C055 107.8(6) . . ?
C04F C053 H7 109.5 . . ?
C04F C053 HX 109.5 . . ?
C04F C053 HY 109.5 . . ?
H7 C053 HX 109.5 . . ?
H7 C053 HY 109.5 . . ?
HX C053 HY 109.5 . . ?
C04F C054 H8 109.5 . . ?
C04F C054 HZ 109.5 . . ?
C04F C054 H19 109.5 . . ?
H8 C054 HZ 109.5 . . ?
H8 C054 H19 109.5 . . ?
HZ C054 H19 109.5 . . ?
C052 C055 H9 109.5 . . ?
C052 C055 H20 109.5 . . ?
C052 C055 H21 109.5 . . ?
H9 C055 H20 109.5 . . ?
H9 C055 H21 109.5 . . ?
H20 C055 H21 109.5 . . ?
C04H C056 H10 109.5 . . ?
C04H C056 H22 109.5 . . ?
C04H C056 H23 109.5 . . ?
H10 C056 H22 109.5 . . ?
H10 C056 H23 109.5 . . ?
H22 C056 H23 109.5 . . ?
C03P C057 C05S 106.2(6) . . ?
C04Z C057 C03P 112.0(6) . . ?
C04Z C057 C05S 105.5(7) . . ?
C058 C057 C03P 114.7(6) . . ?
C058 C057 C04Z 114.2(7) . . ?
C058 C057 C05S 103.0(7) . . ?
C057 C058 H11 109.5 . . ?
C057 C058 H24 109.5 . . ?
C057 C058 H25 109.5 . . ?
H11 C058 H24 109.5 . . ?
H11 C058 H25 109.5 . . ?
H24 C058 H25 109.5 . . ?
C04H C060 H12 109.5 . . ?
C04H C060 H26 109.5 . . ?
C04H C060 H27 109.5 . . ?
H12 C060 H26 109.5 . . ?
H12 C060 H27 109.5 . . ?
H26 C060 H27 109.5 . . ?
C04I C062 H13 109.5 . . ?
C04I C062 H28 109.5 . . ?
C04I C062 H29 109.5 . . ?
H13 C062 H28 109.5 . . ?
H13 C062 H29 109.5 . . ?
H28 C062 H29 109.5 . . ?
C04X C064 H14 109.5 . . ?
C04X C064 H30 109.5 . . ?
C04X C064 H31 109.5 . . ?
H14 C064 H30 109.5 . . ?
H14 C064 H31 109.5 . . ?
H30 C064 H31 109.5 . . ?
C052 C065 H15 109.5 . . ?
C052 C065 H32 109.5 . . ?
C052 C065 H33 109.5 . . ?
H15 C065 H32 109.5 . . ?
H15 C065 H33 109.5 . . ?
H32 C065 H33 109.5 . . ?
C04Y C067 H16 109.5 . . ?
C04Y C067 H34 109.5 . . ?
C04Y C067 H35 109.5 . . ?
H16 C067 H34 109.5 . . ?
H16 C067 H35 109.5 . . ?
H34 C067 H35 109.5 . . ?
C04E C069 H17 109.5 . . ?
C04E C069 H36 109.5 . . ?
C04E C069 H37 109.5 . . ?
H17 C069 H36 109.5 . . ?
H17 C069 H37 109.5 . . ?
H36 C069 H37 109.5 . . ?
H18 C05I H38 109.5 . . ?
H18 C05I H39 109.5 . . ?
H38 C05I H39 109.5 . . ?
C068 C05I H18 109.5 . . ?
C068 C05I H38 109.5 . . ?
C068 C05I H39 109.5 . . ?
N05Z C068 C05I 178.5(11) . . ?
Ti3 Na1 Ti2 58.63(17) . . ?
O00K Na1 Ti2 25.43(16) . . ?
O00K Na1 Ti3 80.5(3) . . ?
O00K Na1 C01E 25.57(17) . . ?
O00K Na1 O1 90.7(5) . . ?
O010 Na1 Ti2 79.2(3) . . ?
O010 Na1 Ti3 22.74(16) . . ?
O010 Na1 O00K 102.6(4) . . ?
O010 Na1 C01E 127.8(5) . . ?
O010 Na1 O1 90.8(5) . . ?
N2 Na1 Ti2 151.1(6) . . ?
N2 Na1 Ti3 149.7(6) . . ?
N2 Na1 O00K 129.7(6) . . ?
N2 Na1 O010 127.7(7) . . ?
N2 Na1 C01E 104.5(6) . . ?
N2 Na1 O1 90.1(6) . . ?
C01E Na1 Ti2 50.5(2) . . ?
C01E Na1 Ti3 105.3(3) . . ?
O1 Na1 Ti2 100.9(4) . . ?
O1 Na1 Ti3 85.9(4) . . ?
O1 Na1 C01E 86.5(4) . . ?
Ti3 Na1A Ti2 59.81(10) . . ?
O00K Na1A Ti2 24.92(10) . . ?
O00K Na1A Ti3 84.73(18) . . ?
O00K Na1A O011 82.9(2) . . ?
O00K Na1A N2 105.4(4) . . ?
O010 Na1A Ti2 77.74(18) . . ?
O010 Na1A Ti3 28.05(13) . . ?
O010 Na1A O00K 100.6(2) . . ?
O010 Na1A O011 64.8(2) . . ?
O010 Na1A N2 107.8(5) . . ?
O011 Na1A Ti2 64.05(15) . . ?
O011 Na1A Ti3 39.24(12) . . ?
N2 Na1A Ti2 122.1(4) . . ?
N2 Na1A Ti3 134.9(4) . . ?
N2 Na1A O011 170.2(4) . . ?
O1 Na1A Ti2 123.0(4) . . ?
O1 Na1A Ti3 112.2(5) . . ?
O1 Na1A O00K 116.5(4) . . ?
O1 Na1A O010 123.0(5) . . ?
O1 Na1A O011 78.0(4) . . ?
O1 Na1A N2 102.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti3 O010 Na1 127.3(5) . . . . ?
Ti1 Ti3 O010 Na1A 102.2(3) . . . . ?
Ti1 O0B C018 O00I 176.3(4) . . . . ?
Ti1 O0B C018 C019 -5.5(5) . . . . ?
Ti1 O0D C019 O00M -174.9(3) . . . . ?
Ti1 O0D C019 C018 5.3(5) . . . . ?
Ti1 O00F C01W C01T -98.6(5) . . . . ?
Ti1 O00F C01W C023 80.9(5) . . . . ?
Ti1 O00H C025 C01J -107.3(5) . . . . ?
Ti1 O00H C025 C030 72.5(6) . . . . ?
Ti1 O00P C01I C01M -98.7(5) . . . . ?
Ti1 O00P C01I C02C 81.2(6) . . . . ?
Ti2 O0A C01C C01B 73.0(6) . . . . ?
Ti2 O0A C01C C01D -109.6(5) . . . . ?
Ti2 O0C C016 O0C 172.5(2) . . . 2_656 ?
Ti2 O0C C016 C017 -7.5(2) . . . . ?
Ti2 O00E C01P C02B -97.5(5) . . . . ?
Ti2 O00E C01P C02H 81.6(5) . . . . ?
Ti2 O00K C01E C01L 81.4(6) . . . . ?
Ti2 O00K C01E C01N -97.4(5) . . . . ?
Ti2 O00K C01E Na1 163.1(6) . . . . ?
Ti2 O09 C017 O09 -171.0(2) 2_656 . . 2_656 ?
Ti2 O09 C017 C016 9.0(2) 2_656 . . . ?
Ti3 Ti1 O00H C025 84.0(5) . . . . ?
Ti3 Ti1 O00J Ti5 111.0(4) . . . . ?
Ti3 Ti1 O00P C01I 117.4(4) . . . . ?
Ti3 O00F C01W C01T 82.4(5) . . . . ?
Ti3 O00F C01W C023 -98.0(4) . . . . ?
Ti3 O00O C01H C01Z -85.8(5) . . . . ?
Ti3 O00O C01H C02M 98.7(5) . . . . ?
Ti4 O00I C018 O0B 174.7(4) . . . . ?
Ti4 O00I C018 C019 -3.5(5) . . . . ?
Ti4 O00L C03H C02P -100.1(5) . . . . ?
Ti4 O00L C03H C040 79.7(6) . . . . ?
Ti4 O00M C019 O0D -174.7(4) . . . . ?
Ti4 O00M C019 C018 5.2(5) . . . . ?
Ti4 O00R C021 C02J -112.2(5) . . . . ?
Ti4 O00R C021 C033 74.0(6) . . . . ?
Ti4 O00X C02W C03Q 81.7(6) . . . . ?
Ti4 O00X C02W C04C -96.7(6) . . . . ?
Ti5 Ti2 O0A C01C 83.2(4) . . . . ?
Ti5 Ti2 O00K C01E 117.5(4) . . . . ?
Ti5 Ti2 O00K Na1 -81.6(4) . . . . ?
Ti5 Ti2 O00K Na1A -52.7(3) . . . . ?
Ti5 Ti2 O00N Ti3 111.2(4) . . . . ?
Ti5 Ti3 O010 Na1 25.7(6) . . . . ?
Ti5 Ti3 O010 Na1A 0.7(4) . . . . ?
Ti5 O00E C01P C02B 83.6(5) . . . . ?
Ti5 O00E C01P C02H -97.3(5) . . . . ?
Ti5 O00T C01X C01Y -86.6(6) . . . . ?
Ti5 O00T C01X C037 98.6(6) . . . . ?
Ti6 Ti4 O00R C021 85.1(5) . . . . ?
Ti6 Ti4 O00X C02W 119.0(4) . . . . ?
Ti6 Ti4 O00Y Ti8 114.2(4) . . . . ?
Ti6 O00L C03H C02P 82.0(5) . . . . ?
Ti6 O00L C03H C040 -98.2(5) . . . . ?
Ti6 O00Q C028 C01U 101.7(6) . . . . ?
Ti6 O00Q C028 C020 -82.1(6) . . . . ?
Ti7 O00G C03K C02O -97.9(5) . . . . ?
Ti7 O00G C03K C029 82.2(6) . . . . ?
Ti7 O00S C02K C01V -97.3(6) . . . . ?
Ti7 O00S C02K C031 82.0(6) . . . . ?
Ti7 O00U C026 O00U 167.0(3) . . . 2_656 ?
Ti7 O00U C026 C01A -13.0(3) . . . . ?
Ti7 O00V C01A O00V -167.2(3) . . . 2_656 ?
Ti7 O00V C01A C026 12.8(3) . . . . ?
Ti7 O00W C02E C04B 74.2(7) . . . . ?
Ti7 O00W C02E C027 -109.1(5) . . . . ?
Ti8 Ti7 O00S C02K 118.3(4) . . . . ?
Ti8 Ti7 O00W C02E 82.8(5) . . . . ?
Ti8 Ti7 O014 Ti6 114.3(5) . . . . ?
Ti8 O00G C03K C02O 82.4(6) . . . . ?
Ti8 O00G C03K C029 -97.5(5) . . . . ?
Ti8 O00Z C03L C03V 98.4(6) . . . . ?
Ti8 O00Z C03L C032 -86.2(7) . . . . ?
O0A Ti2 O00K C01E -93.5(4) . . . . ?
O0A Ti2 O00K Na1 67.4(4) . . . . ?
O0A Ti2 O00K Na1A 96.4(3) . . . . ?
O0A Ti2 O00N Ti3 -70.5(3) . . . . ?
O0A Ti2 O00N Ti5 178.32(14) . . . . ?
O0A C01C C01D C02D -3.7(7) . . . . ?
O0A C01C C01D C02F -178.3(4) . . . . ?
O0B Ti1 O00H C025 -117.3(4) . . . . ?
O0B Ti1 O00J Ti3 45.8(4) . . . . ?
O0B Ti1 O00J Ti5 156.7(3) . . . . ?
O0B Ti1 O00P C01I -0.8(4) . . . . ?
O0B C018 C019 O0D 0.2(6) . . . . ?
O0B C018 C019 O00M -179.7(4) . . . . ?
O0C Ti2 O0A C01C -116.0(4) . . . . ?
O0C Ti2 O00K C01E -1.3(4) . . . . ?
O0C Ti2 O00K Na1 159.6(4) . . . . ?
O0C Ti2 O00K Na1A -171.5(3) . . . . ?
O0C Ti2 O00N Ti3 158.2(3) . . . . ?
O0C Ti2 O00N Ti5 47.0(4) . . . . ?
O0C C016 C017 O09 -1.1(2) . . . 2_656 ?
O0C C016 C017 O09 178.9(2) 2_656 . . 2_656 ?
O0C C016 C017 O09 -1.1(2) 2_656 . . . ?
O0C C016 C017 O09 178.9(2) . . . . ?
O0D Ti1 O00H C025 166.9(4) . . . . ?
O0D Ti1 O00J Ti3 91.45(14) . . . . ?
O0D Ti1 O00J Ti5 -157.6(3) . . . . ?
O0D Ti1 O00P C01I -13.5(8) . . . . ?
O00E Ti2 O00K C01E 81.9(4) . . . . ?
O00E Ti2 O00K Na1 -117.2(4) . . . . ?
O00E Ti2 O00K Na1A -88.3(3) . . . . ?
O00E Ti2 O00N Ti3 111.8(3) . . . . ?
O00E Ti2 O00N Ti5 0.57(14) . . . . ?
O00E C01P C02B C01S -178.6(4) . . . . ?
O00E C01P C02B C02Z 2.0(7) . . . . ?
O00E C01P C02H C02S -2.4(7) . . . . ?
O00E C01P C02H C03X 178.5(4) . . . . ?
O00F Ti1 O00J Ti3 -1.80(14) . . . . ?
O00F Ti1 O00J Ti5 109.2(3) . . . . ?
O00F Ti1 O00P C01I 81.8(4) . . . . ?
O00F Ti3 O010 Na1 146.8(5) . . . . ?
O00F Ti3 O010 Na1A 121.7(3) . . . . ?
O00F C01W C023 C02R 177.4(4) . . . . ?
O00F C01W C023 C03F -2.3(7) . . . . ?
O00G Ti7 O00S C02K 82.1(4) . . . . ?
O00G Ti7 O014 Ti6 114.1(4) . . . . ?
O00G Ti7 O014 Ti8 -0.25(16) . . . . ?
O00G C03K C029 C03R -3.1(8) . . . . ?
O00G C03K C029 C044 180.0(5) . . . . ?
O00H Ti1 O00J Ti3 176.56(14) . . . . ?
O00H Ti1 O00J Ti5 -72.5(4) . . . . ?
O00H Ti1 O00P C01I -93.2(4) . . . . ?
O00H C025 C030 C03C 7.9(7) . . . . ?
O00H C025 C030 C04O -178.2(5) . . . . ?
O00I Ti4 O00R C021 -114.5(5) . . . . ?
O00I Ti4 O00X C02W 0.1(5) . . . . ?
O00I Ti4 O00Y Ti6 44.0(5) . . . . ?
O00I Ti4 O00Y Ti8 158.2(3) . . . . ?
O00I C018 C019 O0D 178.7(4) . . . . ?
O00I C018 C019 O00M -1.2(6) . . . . ?
O00J Ti1 O00H C025 79.4(4) . . . . ?
O00J Ti1 O00P C01I 163.2(4) . . . . ?
O00J Ti3 O010 Na1 73.4(7) . . . . ?
O00J Ti3 O010 Na1A 48.3(6) . . . . ?
O00K Ti2 O0A C01C -25.7(4) . . . . ?
O00K Ti2 O00N Ti3 25.2(4) . . . . ?
O00K Ti2 O00N Ti5 -86.02(16) . . . . ?
O00K C01E C01L C03D 177.0(5) . . . . ?
O00K C01E C01L C034 -13.1(8) . . . . ?
O00K C01E C01N C02S 8.7(7) . . . . ?
O00K C01E C01N C03Y -175.7(5) . . . . ?
O00L Ti4 O00X C02W 83.0(5) . . . . ?
O00L Ti4 O00Y Ti6 0.18(15) . . . . ?
O00L Ti4 O00Y Ti8 114.3(4) . . . . ?
O00L C03H C040 C03J -1.1(7) . . . . ?
O00L C03H C040 C03M 178.9(5) . . . . ?
O00M Ti4 O00R C021 169.3(5) . . . . ?
O00M Ti4 O00X C02W -12.9(9) . . . . ?
O00M Ti4 O00Y Ti6 92.37(16) . . . . ?
O00M Ti4 O00Y Ti8 -153.5(4) . . . . ?
O00N Ti2 O0A C01C 81.1(4) . . . . ?
O00N Ti2 O00K C01E 162.1(4) . . . . ?
O00N Ti2 O00K Na1 -37.0(4) . . . . ?
O00N Ti2 O00K Na1A -8.1(3) . . . . ?
O00N Ti3 O010 Na1 -26.7(5) . . . . ?
O00N Ti3 O010 Na1A -51.8(3) . . . . ?
O00O Ti3 O010 Na1 -118.9(5) . . . . ?
O00O Ti3 O010 Na1A -143.9(3) . . . . ?
O00O C01H C01Z C02U -177.6(5) . . . . ?
O00O C01H C01Z C022 3.7(7) . . . . ?
O00O C01H C02M C02D -1.3(7) . . . . ?
O00O C01H C02M C036 176.1(5) . . . . ?
O00P Ti1 O00H C025 -26.6(4) . . . . ?
O00P Ti1 O00J Ti3 -87.76(16) . . . . ?
O00P Ti1 O00J Ti5 23.2(4) . . . . ?
O00P C01I C01M C01G -175.5(4) . . . . ?
O00P C01I C01M C03F 7.7(7) . . . . ?
O00P C01I C02C C02L 175.2(5) . . . . ?
O00P C01I C02C C03C -13.5(7) . . . . ?
O00R Ti4 O00X C02W -92.6(5) . . . . ?
O00R Ti4 O00Y Ti6 177.23(15) . . . . ?
O00R Ti4 O00Y Ti8 -68.6(4) . . . . ?
O00R C021 C033 C04R 174.8(5) . . . . ?
O00R C021 C033 C049 2.0(8) . . . . ?
O00S Ti7 O00W C02E -28.3(5) . . . . ?
O00S Ti7 O014 Ti6 26.9(4) . . . . ?
O00S Ti7 O014 Ti8 -87.47(18) . . . . ?
O00S C02K C031 C046 -13.5(8) . . . . ?
O00S C02K C031 C048 176.5(5) . . . . ?
O00T C01X C01Y C01K -173.9(5) . . . . ?
O00T C01X C01Y C02Z 3.3(7) . . . . ?
O00T C01X C037 C02A -1.0(8) . . . . ?
O00T C01X C037 C02X 174.7(5) . . . . ?
O00U Ti7 O00S C02K -2.2(4) . . . . ?
O00U Ti7 O00W C02E -118.7(4) . . . . ?
O00U Ti7 O014 Ti6 163.1(3) . . . . ?
O00U Ti7 O014 Ti8 48.8(5) . . . . ?
O00V Ti7 O00S C02K -19.0(9) . . . . ?
O00V Ti7 O00W C02E 164.6(5) . . . . ?
O00V Ti7 O014 Ti6 -152.6(4) . . . . ?
O00V Ti7 O014 Ti8 93.01(17) . . . . ?
O00V C01A C026 O00U 0.2(3) . . . . ?
O00V C01A C026 O00U -179.8(3) 2_656 . . . ?
O00V C01A C026 O00U -179.8(3) . . . 2_656 ?
O00V C01A C026 O00U 0.2(3) 2_656 . . 2_656 ?
O00W Ti7 O00S C02K -92.2(4) . . . . ?
O00W Ti7 O014 Ti6 -69.2(4) . . . . ?
O00W Ti7 O014 Ti8 176.42(16) . . . . ?
O00W C02E C04B C04V 178.6(6) . . . . ?
O00W C02E C04B C046 7.0(9) . . . . ?
O00W C02E C027 C02V -4.8(8) . . . . ?
O00W C02E C027 C042 -179.5(5) . . . . ?
O00X Ti4 O00R C021 -25.1(5) . . . . ?
O00X Ti4 O00Y Ti6 -86.69(18) . . . . ?
O00X Ti4 O00Y Ti8 27.5(4) . . . . ?
O00X C02W C03Q C04D 175.7(5) . . . . ?
O00X C02W C03Q C049 -14.7(8) . . . . ?
O00X C02W C04C C03J 5.9(8) . . . . ?
O00X C02W C04C C04K -176.8(5) . . . . ?
O00Y Ti4 O00R C021 81.7(5) . . . . ?
O00Y Ti4 O00X C02W 163.3(4) . . . . ?
O00Z C03L C03V C03O -1.6(9) . . . . ?
O00Z C03L C03V C03W 174.8(6) . . . . ?
O00Z C03L C032 C03S 2.5(9) . . . . ?
O00Z C03L C032 C041 -174.5(6) . . . . ?
O09 Ti2 O0A C01C 167.5(4) 2_656 . . . ?
O09 Ti2 O00K C01E -19.2(8) 2_656 . . . ?
O09 Ti2 O00K Na1 141.7(6) 2_656 . . . ?
O09 Ti2 O00K Na1A 170.6(5) 2_656 . . . ?
O09 Ti2 O00N Ti3 -154.5(3) 2_656 . . . ?
O09 Ti2 O00N Ti5 94.29(15) 2_656 . . . ?
O011 Ti3 O010 Na1 49.1(5) . . . . ?
O011 Ti3 O010 Na1A 24.1(3) . . . . ?
O014 Ti7 O00S C02K 163.1(4) . . . . ?
O014 Ti7 O00W C02E 78.2(5) . . . . ?
C01B C01C C01D C02D 173.6(4) . . . . ?
C01B C01C C01D C02F -1.0(7) . . . . ?
C01B C01Q C01R C02F 0.1(8) . . . . ?
C01B C01Q C01R C038 -176.3(5) . . . . ?
C01C C01B C01Q C01R 0.0(8) . . . . ?
C01C C01B C034 C01L -95.6(6) . . . . ?
C01C C01D C02D C02M 143.5(5) . . . . ?
C01C C01D C02F C01R 1.2(8) . . . . ?
C01D C02D C02M C01H -105.2(5) . . . . ?
C01D C02D C02M C036 77.4(6) . . . . ?
C01E C01L C03D C047 0.4(9) . . . . ?
C01E C01L C034 C01B 54.7(7) . . . . ?
C01E C01N C02S C02H 89.3(6) . . . . ?
C01E C01N C03Y C047 -3.3(9) . . . . ?
C01G C01M C03F C023 -87.5(6) . . . . ?
C01G C02N C04F C05A -115.7(6) . . . . ?
C01G C02N C04F C053 3.1(9) . . . . ?
C01G C02N C04F C054 126.1(6) . . . . ?
C01H C01Z C02U C04G 2.2(9) . . . . ?
C01H C01Z C022 C01T 88.5(6) . . . . ?
C01H C02M C036 C04G 0.5(8) . . . . ?
C01I C01M C03F C023 89.3(6) . . . . ?
C01I C02C C02L C02N 1.0(8) . . . . ?
C01I C02C C03C C030 58.4(7) . . . . ?
C01J C02A C037 C01X -102.2(6) . . . . ?
C01J C02A C037 C02X 82.3(6) . . . . ?
C01J C03T C04Q C04O 1.5(11) . . . . ?
C01J C03T C04Q C2 176.8(8) . . . . ?
C01J C025 C030 C03C -172.2(5) . . . . ?
C01J C025 C030 C04O 1.7(8) . . . . ?
C01K C01Y C02Z C02B -94.6(6) . . . . ?
C01K C03B C04E C05K -171.3(6) . . . . ?
C01K C03B C04E C05L -49.8(9) . . . . ?
C01K C03B C04E C069 71.5(8) . . . . ?
C01L C01E C01N C02S -170.2(5) . . . . ?
C01L C01E C01N C03Y 5.5(8) . . . . ?
C01L C03D C047 C03Y 1.7(9) . . . . ?
C01L C03D C047 C051 177.9(6) . . . . ?
C01M C01G C02N C02L -3.4(8) . . . . ?
C01M C01G C02N C04F 177.4(5) . . . . ?
C01M C01I C02C C02L -5.0(8) . . . . ?
C01M C01I C02C C03C 166.4(5) . . . . ?
C01M C03F C023 C01W -93.2(6) . . . . ?
C01M C03F C023 C02R 87.1(6) . . . . ?
C01N C01E C01L C03D -4.1(8) . . . . ?
C01N C01E C01L C034 165.7(5) . . . . ?
C01N C03Y C047 C03D -0.2(10) . . . . ?
C01N C03Y C047 C051 -176.5(6) . . . . ?
C01P C02B C02Z C01Y -99.7(5) . . . . ?
C01P C02H C02S C01N -93.5(6) . . . . ?
C01P C02H C03X C02G 0.9(8) . . . . ?
C01Q C01B C01C O0A 177.7(4) . . . . ?
C01Q C01B C01C C01D 0.4(7) . . . . ?
C01Q C01B C034 C01L 93.7(6) . . . . ?
C01Q C01R C02F C01D -0.7(8) . . . . ?
C01Q C01R C038 C04A -60.3(7) . . . . ?
C01Q C01R C038 C04J 178.2(5) . . . . ?
C01Q C01R C038 C04M 61.3(7) . . . . ?
C01S C02B C02Z C01Y 80.9(6) . . . . ?
C01S C02G C03X C02H 0.8(9) . . . . ?
C01S C02G C04H C05G -123.5(8) . . . . ?
C01S C02G C04H C056 -6.4(9) . . . . ?
C01S C02G C04H C060 113.7(8) . . . . ?
C01T C01W C023 C02R -3.1(7) . . . . ?
C01T C01W C023 C03F 177.3(4) . . . . ?
C01U C02V C027 C02E 143.2(5) . . . . ?
C01U C02V C027 C042 -42.4(8) . . . . ?
C01U C03N C045 C03A -0.7(9) . . . . ?
C01U C03N C045 C9 -178.8(6) . . . . ?
C01V C02K C031 C046 165.9(6) . . . . ?
C01V C02K C031 C048 -4.2(8) . . . . ?
C01V C02T C04L C05C -178.3(6) . . . . ?
C01V C02T C04L C048 -1.5(10) . . . . ?
C01V C03R C029 C03K -92.0(6) . . . . ?
C01V C03R C029 C044 84.8(6) . . . . ?
C01W C01T C022 C01Z -99.5(6) . . . . ?
C01W C01T C035 C03P 1.0(8) . . . . ?
C01X C01Y C02Z C02B 88.2(6) . . . . ?
C01Y C01K C03B C02X 0.3(8) . . . . ?
C01Y C01K C03B C04E -179.0(5) . . . . ?
C01Y C01X C037 C02A -175.8(5) . . . . ?
C01Y C01X C037 C02X -0.2(8) . . . . ?
C01Z C01H C02M C02D -176.9(5) . . . . ?
C01Z C01H C02M C036 0.6(7) . . . . ?
C01Z C02U C04G C04S 179.1(6) . . . . ?
C01Z C02U C04G C036 -1.1(9) . . . . ?
C02A C01J C03T C04Q -174.4(6) . . . . ?
C02A C01J C025 O00H -7.2(7) . . . . ?
C02A C01J C025 C030 173.0(5) . . . . ?
C02B C01P C02H C02S 176.7(4) . . . . ?
C02B C01P C02H C03X -2.4(7) . . . . ?
C02B C01S C02G C03X -1.0(8) . . . . ?
C02B C01S C02G C04H 179.2(5) . . . . ?
C02C C01I C01M C01G 4.6(7) . . . . ?
C02C C01I C01M C03F -172.2(5) . . . . ?
C02C C02L C02N C01G 3.0(8) . . . . ?
C02C C02L C02N C04F -177.8(5) . . . . ?
C02C C03C C030 C04O 86.2(7) . . . . ?
C02C C03C C030 C025 -100.0(6) . . . . ?
C02D C01D C02F C01R -173.2(5) . . . . ?
C02D C02M C036 C04G 178.0(5) . . . . ?
C02E C04B C04V C04U 0.0(12) . . . . ?
C02E C04B C046 C031 -95.3(8) . . . . ?
C02E C027 C042 C04U 1.7(11) . . . . ?
C02F C01D C02D C02M -42.2(7) . . . . ?
C02F C01R C038 C04A 123.6(6) . . . . ?
C02F C01R C038 C04J 2.0(8) . . . . ?
C02F C01R C038 C04M -114.8(6) . . . . ?
C02G C01S C02B C01P -0.5(7) . . . . ?
C02G C01S C02B C02Z 178.9(5) . . . . ?
C02H C01P C02B C01S 2.2(7) . . . . ?
C02H C01P C02B C02Z -177.1(4) . . . . ?
C02J C03O C03V C03L -104.3(7) . . . . ?
C02J C03O C03V C03W 79.4(7) . . . . ?
C02J C021 C033 C04R 1.3(9) . . . . ?
C02J C021 C033 C049 -171.5(5) . . . . ?
C02K C01V C02T C04L -0.8(9) . . . . ?
C02K C01V C03R C029 86.5(6) . . . . ?
C02K C031 C046 C04B 54.5(9) . . . . ?
C02K C031 C048 C04L 1.9(10) . . . . ?
C02L C02C C03C C030 -130.3(6) . . . . ?
C02L C02N C04F C05A 65.2(7) . . . . ?
C02L C02N C04F C053 -176.0(6) . . . . ?
C02L C02N C04F C054 -53.1(8) . . . . ?
C02M C01H C01Z C02U -1.9(8) . . . . ?
C02M C01H C01Z C022 179.3(5) . . . . ?
C02N C01G C01M C01I -0.4(8) . . . . ?
C02N C01G C01M C03F 176.4(5) . . . . ?
C02O C03K C029 C03R 177.1(5) . . . . ?
C02O C03K C029 C044 0.2(8) . . . . ?
C02O C03S C032 C03L 91.2(7) . . . . ?
C02O C03S C032 C041 -91.8(7) . . . . ?
C02P C03H C040 C03J 178.7(5) . . . . ?
C02P C03H C040 C03M -1.3(8) . . . . ?
C02Q C03M C040 C03H 0.4(8) . . . . ?
C02Q C03M C040 C03J -179.6(5) . . . . ?
C02R C03P C035 C01T -3.7(8) . . . . ?
C02R C03P C057 C04Z -133.7(7) . . . . ?
C02R C03P C057 C05S 111.6(7) . . . . ?
C02R C03P C057 C058 -1.5(10) . . . . ?
C02S C01N C03Y C047 172.2(6) . . . . ?
C02S C02H C03X C02G -178.3(5) . . . . ?
C02T C01V C02K O00S -176.9(5) . . . . ?
C02T C01V C02K C031 3.7(8) . . . . ?
C02T C01V C03R C029 -86.8(6) . . . . ?
C02T C04L C05C C05X 56.1(10) . . . . ?
C02T C04L C05C C05Y 170.8(8) . . . . ?
C02T C04L C05C C06J -63.8(9) . . . . ?
C02T C04L C048 C031 0.9(11) . . . . ?
C02U C01Z C022 C01T -90.2(6) . . . . ?
C02U C04G C04S C05T -72.5(10) . . . . ?
C02U C04G C04S C06H 49.1(9) . . . . ?
C02U C04G C04S C06K 161.8(8) . . . . ?
C02U C04G C036 C02M -0.3(9) . . . . ?
C02V C01U C03N C045 176.2(5) . . . . ?
C02V C01U C028 O00Q 0.2(8) . . . . ?
C02V C01U C028 C020 -176.0(5) . . . . ?
C02V C027 C042 C04U -172.8(7) . . . . ?
C02W C03Q C04D C03U 1.3(9) . . . . ?
C02W C03Q C049 C033 56.9(8) . . . . ?
C02W C04C C04K C03U 1.1(10) . . . . ?
C02X C03B C04E C05K 9.4(9) . . . . ?
C02X C03B C04E C05L 130.9(7) . . . . ?
C02X C03B C04E C069 -107.8(8) . . . . ?
C03A C020 C024 C02P -92.3(6) . . . . ?
C03A C020 C028 O00Q -175.8(5) . . . . ?
C03A C020 C028 C01U 0.3(8) . . . . ?
C03B C01K C01Y C01X -1.2(8) . . . . ?
C03B C01K C01Y C02Z -178.4(5) . . . . ?
C03B C02X C037 C01X -0.7(8) . . . . ?
C03B C02X C037 C02A 174.8(5) . . . . ?
C03C C02C C02L C02N -170.5(5) . . . . ?
C03D C01L C034 C01B -135.4(5) . . . . ?
C03D C047 C051 C05M -128.0(8) . . . . ?
C03D C047 C051 C05U -5.1(10) . . . . ?
C03D C047 C051 C05W 118.4(8) . . . . ?
C03H C02P C03I C02Q 0.7(8) . . . . ?
C03H C02P C024 C020 -101.6(6) . . . . ?
C03I C02P C03H O00L -179.4(4) . . . . ?
C03I C02P C03H C040 0.8(8) . . . . ?
C03I C02P C024 C020 80.1(6) . . . . ?
C03I C02Q C03M C040 1.0(9) . . . . ?
C03I C02Q C04I C05D -122.5(7) . . . . ?
C03I C02Q C04I C05F -5.2(9) . . . . ?
C03I C02Q C04I C062 115.2(7) . . . . ?
C03J C04C C04K C03U 178.3(6) . . . . ?
C03K C02O C03S C032 -98.2(6) . . . . ?
C03K C02O C03Z C03G -0.1(9) . . . . ?
C03K C029 C044 C03G 1.0(8) . . . . ?
C03L C03V C03W C043 0.3(10) . . . . ?
C03L C032 C041 C043 -1.1(11) . . . . ?
C03M C02Q C03I C02P -1.5(8) . . . . ?
C03M C02Q C04I C05D 58.2(9) . . . . ?
C03M C02Q C04I C05F 175.6(6) . . . . ?
C03M C02Q C04I C062 -64.0(8) . . . . ?
C03N C01U C02V C027 82.5(6) . . . . ?
C03N C01U C028 O00Q 176.1(5) . . . . ?
C03N C01U C028 C020 0.0(8) . . . . ?
C03O C02J C021 O00R -2.5(7) . . . . ?
C03O C02J C021 C033 171.2(5) . . . . ?
C03O C02J C050 C04W -168.8(6) . . . . ?
C03O C03V C03W C043 176.7(6) . . . . ?
C03P C02R C023 C01W 0.1(8) . . . . ?
C03P C02R C023 C03F 179.8(5) . . . . ?
C03Q C02W C04C C03J -172.4(5) . . . . ?
C03Q C02W C04C C04K 4.8(8) . . . . ?
C03R C01V C02K O00S 9.7(8) . . . . ?
C03R C01V C02K C031 -169.6(5) . . . . ?
C03R C01V C02T C04L 172.6(6) . . . . ?
C03R C029 C044 C03G -176.1(5) . . . . ?
C03S C02O C03K O00G 0.6(8) . . . . ?
C03S C02O C03K C029 -179.6(5) . . . . ?
C03S C02O C03Z C03G 179.0(6) . . . . ?
C03S C032 C041 C043 -178.2(6) . . . . ?
C03T C01J C02A C037 -38.4(7) . . . . ?
C03T C01J C025 O00H 178.3(5) . . . . ?
C03T C01J C025 C030 -1.5(8) . . . . ?
C03T C04Q C2 C3 165.4(9) . . . . ?
C03T C04Q C2 C1 -68.9(13) . . . . ?
C03T C04Q C2 C4 43.3(12) . . . . ?
C03V C03L C032 C03S 177.9(6) . . . . ?
C03V C03L C032 C041 0.9(10) . . . . ?
C03V C03W C043 C04Y -178.8(6) . . . . ?
C03V C03W C043 C041 -0.5(10) . . . . ?
C03X C02G C04H C05G 56.7(9) . . . . ?
C03X C02G C04H C056 173.8(6) . . . . ?
C03X C02G C04H C060 -66.1(8) . . . . ?
C03X C02H C02S C01N 85.6(6) . . . . ?
C03Y C01N C02S C02H -86.2(6) . . . . ?
C03Y C047 C051 C05M 48.1(10) . . . . ?
C03Y C047 C051 C05U 171.0(7) . . . . ?
C03Y C047 C051 C05W -65.5(9) . . . . ?
C03Z C02O C03K O00G 179.6(5) . . . . ?
C03Z C02O C03K C029 -0.6(8) . . . . ?
C03Z C02O C03S C032 82.8(7) . . . . ?
C03Z C03G C04X C05J -1.6(10) . . . . ?
C03Z C03G C04X C05Q 117.9(7) . . . . ?
C03Z C03G C04X C064 -122.6(8) . . . . ?
C03Z C03G C044 C029 -1.6(9) . . . . ?
C04B C02E C027 C02V 171.7(5) . . . . ?
C04B C02E C027 C042 -2.9(9) . . . . ?
C04C C02W C03Q C04D -5.9(8) . . . . ?
C04C C02W C03Q C049 163.7(5) . . . . ?
C04C C03J C040 C03H -92.1(6) . . . . ?
C04C C03J C040 C03M 87.8(6) . . . . ?
C04D C03Q C049 C033 -133.7(6) . . . . ?
C04D C03U C04K C04C -5.6(10) . . . . ?
C04D C03U C052 C05P -112.3(7) . . . . ?
C04D C03U C052 C055 8.9(10) . . . . ?
C04D C03U C052 C065 127.4(7) . . . . ?
C04H C02G C03X C02H -179.4(5) . . . . ?
C04I C02Q C03I C02P 179.2(5) . . . . ?
C04I C02Q C03M C040 -179.7(6) . . . . ?
C04K C03U C04D C03Q 4.4(10) . . . . ?
C04K C03U C052 C05P 61.4(9) . . . . ?
C04K C03U C052 C055 -177.4(7) . . . . ?
C04K C03U C052 C065 -58.8(9) . . . . ?
C04O C04Q C2 C3 -19.6(14) . . . . ?
C04O C04Q C2 C1 106.2(10) . . . . ?
C04O C04Q C2 C4 -141.7(9) . . . . ?
C04Q C04O C030 C03C 173.6(6) . . . . ?
C04Q C04O C030 C025 -0.2(9) . . . . ?
C04R C04W C05B C06B -115.6(9) . . . . ?
C04R C04W C05B C06N 5.5(11) . . . . ?
C04R C04W C05B C06W 124.6(9) . . . . ?
C04R C04W C050 C02J -5.0(10) . . . . ?
C04R C033 C049 C03Q 94.7(7) . . . . ?
C04S C04G C036 C02M 179.5(6) . . . . ?
C04V C04B C046 C031 93.4(8) . . . . ?
C04V C04U C05O C05N 179.4(9) . . . . ?
C04V C04U C05O C06A 63.0(10) . . . . ?
C04V C04U C05O C06E -57.8(12) . . . . ?
C04V C04U C042 C027 0.3(12) . . . . ?
C04W C04R C033 C021 -1.8(10) . . . . ?
C04W C04R C033 C049 171.5(6) . . . . ?
C04X C03G C03Z C02O -178.8(6) . . . . ?
C04X C03G C044 C029 178.4(6) . . . . ?
C05B C04W C050 C02J 174.4(7) . . . . ?
C05C C04L C048 C031 177.6(7) . . . . ?
C8 C9 C045 C03A 137.9(7) . . . . ?
C8 C9 C045 C03N -44.1(10) . . . . ?
C05O C04U C04V C04B -176.2(8) . . . . ?
C05O C04U C042 C027 175.1(8) . . . . ?
C06D C04Y C043 C03W 0.9(11) . . . . ?
C06D C04Y C043 C041 -177.3(8) . . . . ?
C7 C9 C045 C03A 14.9(11) . . . . ?
C7 C9 C045 C03N -167.1(8) . . . . ?
C6 C9 C045 C03A -110.1(8) . . . . ?
C6 C9 C045 C03N 67.9(9) . . . . ?
C06T C04Y C043 C03W 126.5(9) . . . . ?
C06T C04Y C043 C041 -51.6(11) . . . . ?
C020 C03A C045 C03N 1.0(9) . . . . ?
C020 C03A C045 C9 179.0(6) . . . . ?
C021 C02J C03O C03V 142.8(5) . . . . ?
C021 C02J C050 C04W 4.5(9) . . . . ?
C021 C033 C049 C03Q -92.5(7) . . . . ?
C022 C01T C01W O00F 1.9(7) . . . . ?
C022 C01T C01W C023 -177.6(4) . . . . ?
C022 C01T C035 C03P -178.9(5) . . . . ?
C022 C01Z C02U C04G -179.0(5) . . . . ?
C023 C02R C03P C035 3.1(8) . . . . ?
C023 C02R C03P C057 -173.5(6) . . . . ?
C024 C02P C03H O00L 2.2(7) . . . . ?
C024 C02P C03H C040 -177.6(5) . . . . ?
C024 C02P C03I C02Q 179.1(5) . . . . ?
C024 C020 C028 O00Q 1.1(7) . . . . ?
C024 C020 C028 C01U 177.2(5) . . . . ?
C025 C01J C02A C037 147.3(5) . . . . ?
C025 C01J C03T C04Q -0.1(9) . . . . ?
C027 C02E C04B C04V 2.1(10) . . . . ?
C027 C02E C04B C046 -169.5(6) . . . . ?
C028 C01U C02V C027 -101.6(6) . . . . ?
C028 C01U C03N C045 0.2(9) . . . . ?
C028 C020 C024 C02P 90.8(6) . . . . ?
C030 C04O C04Q C03T -1.4(10) . . . . ?
C030 C04O C04Q C2 -176.7(8) . . . . ?
C032 C03L C03V C03O -176.9(6) . . . . ?
C032 C03L C03V C03W -0.5(9) . . . . ?
C032 C041 C043 C03W 0.9(10) . . . . ?
C032 C041 C043 C04Y 179.2(7) . . . . ?
C033 C04R C04W C05B -175.9(7) . . . . ?
C033 C04R C04W C050 3.4(10) . . . . ?
C034 C01B C01C O0A 6.7(7) . . . . ?
C034 C01B C01C C01D -170.6(4) . . . . ?
C034 C01B C01Q C01R 171.1(5) . . . . ?
C034 C01L C03D C047 -169.8(5) . . . . ?
C035 C01T C01W O00F -177.9(4) . . . . ?
C035 C01T C01W C023 2.5(7) . . . . ?
C035 C01T C022 C01Z 80.4(6) . . . . ?
C035 C03P C057 C04Z 49.8(9) . . . . ?
C035 C03P C057 C05S -64.9(8) . . . . ?
C035 C03P C057 C058 -178.0(7) . . . . ?
C036 C04G C04S C05T 107.7(9) . . . . ?
C036 C04G C04S C06H -130.7(8) . . . . ?
C036 C04G C04S C06K -18.0(11) . . . . ?
C037 C01X C01Y C01K 1.1(8) . . . . ?
C037 C01X C01Y C02Z 178.3(5) . . . . ?
C037 C02X C03B C01K 0.6(8) . . . . ?
C037 C02X C03B C04E 179.9(6) . . . . ?
C038 C01R C02F C01D 175.5(5) . . . . ?
C040 C03J C04C C02W 87.9(7) . . . . ?
C040 C03J C04C C04K -89.3(7) . . . . ?
C042 C04U C04V C04B -1.2(13) . . . . ?
C042 C04U C05O C05N 4.7(15) . . . . ?
C042 C04U C05O C06A -111.7(9) . . . . ?
C042 C04U C05O C06E 127.5(10) . . . . ?
C044 C03G C03Z C02O 1.1(9) . . . . ?
C044 C03G C04X C05J 178.5(7) . . . . ?
C044 C03G C04X C05Q -62.0(9) . . . . ?
C044 C03G C04X C064 57.5(9) . . . . ?
C045 C03A C020 C024 -177.7(5) . . . . ?
C045 C03A C020 C028 -0.8(8) . . . . ?
C046 C04B C04V C04U 171.6(7) . . . . ?
C046 C031 C048 C04L -168.7(7) . . . . ?
C048 C04L C05C C05X -120.6(8) . . . . ?
C048 C04L C05C C05Y -5.9(11) . . . . ?
C048 C04L C05C C06J 119.5(9) . . . . ?
C048 C031 C046 C04B -135.6(6) . . . . ?
C049 C03Q C04D C03U -168.5(6) . . . . ?
C050 C02J C03O C03V -44.0(8) . . . . ?
C050 C02J C021 O00R -176.3(5) . . . . ?
C050 C02J C021 C033 -2.6(8) . . . . ?
C050 C04W C05B C06B 65.0(9) . . . . ?
C050 C04W C05B C06N -173.8(8) . . . . ?
C050 C04W C05B C06W -54.7(11) . . . . ?
C052 C03U C04D C03Q 178.3(6) . . . . ?
C052 C03U C04K C04C -179.6(6) . . . . ?
C057 C03P C035 C01T 173.1(6) . . . . ?
C067 C04Y C043 C03W -115.0(9) . . . . ?
C067 C04Y C043 C041 66.8(10) . . . . ?
Na1 Ti2 O0A C01C 5.2(4) . . . . ?
Na1 Ti2 O00K C01E -160.9(6) . . . . ?
Na1 Ti2 O00K Na1A 28.9(4) . . . . ?
Na1 Ti2 O00N Ti3 5.6(4) . . . . ?
Na1 Ti2 O00N Ti5 -105.6(3) . . . . ?
Na1 Ti3 O010 Na1A -25.0(4) . . . . ?
Na1 O00K C01E C01L -81.7(6) . . . . ?
Na1 O00K C01E C01N 99.4(6) . . . . ?
Na1 C01E C01L C03D 127.1(5) . . . . ?
Na1 C01E C01L C034 -63.1(6) . . . . ?
Na1 C01E C01N C02S 63.9(6) . . . . ?
Na1 C01E C01N C03Y -120.5(5) . . . . ?
Na1A Ti2 O0A C01C 8.1(4) . . . . ?
Na1A Ti2 O00K C01E 170.2(5) . . . . ?
Na1A Ti2 O00K Na1 -28.9(4) . . . . ?
Na1A Ti2 O00N Ti3 20.4(3) . . . . ?
Na1A Ti2 O00N Ti5 -90.74(19) . . . . ?
Na1A Ti3 O010 Na1 25.0(4) . . . . ?
Na1A O00K C01E C01L -107.4(5) . . . . ?
Na1A O00K C01E C01N 73.7(5) . . . . ?
Na1A O00K C01E Na1 -25.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.096 0.250 59.3 8.9 ?
2 0.500 0.000 0.500 1828.0 365.5 ?
3 -0.500 0.000 0.000 1828.0 365.5 ?
4 0.000 0.238 0.750 765.5 181.3 ?
5 0.000 0.257 0.250 376.2 0.0 ?
6 0.000 0.426 0.250 55.9 5.3 ?
7 0.000 0.500 0.000 1828.0 365.5 ?
8 0.000 0.500 0.500 1828.0 365.5 ?
9 0.000 0.574 0.750 55.9 5.3 ?
10 0.000 0.762 0.250 765.5 181.3 ?
11 0.000 0.743 0.750 376.2 0.0 ?
12 0.000 0.904 0.750 59.3 8.9 ?
13 0.500 0.262 0.250 765.5 181.3 ?
14 0.500 0.738 0.750 765.5 181.3 ?
15 0.500 0.243 0.750 376.2 0.0 ?
16 0.500 0.757 0.250 376.2 0.0 ?
17 0.500 0.404 0.750 59.3 8.9 ?
18 0.500 0.596 0.250 59.3 8.9 ?
19 0.500 0.074 0.750 55.9 5.3 ?
20 0.500 0.926 0.250 55.9 5.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-2-HTfa
_database_code_depnum_ccdc_archive 'CCDC 2287667'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti16L4-2-HTfa       
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
_vrf_PLAT420_Ti16L4-2-HTfa       
; 
PROBLEM: D-H Bond Without Acceptor  O5       --H5D      .     Please Check.   
RESPONSE: Free water molecules cannot find hydrogen receptors.
;
# end Validation Reply Form
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C374 H434 F12 O72 Ti16, 4(C2 H3 N), 12[H2O], 10[H2O]'
_chemical_formula_sum            'C382 H450 F12 N4 O72 Ti16'
_chemical_formula_weight         7243.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   54.372(7)
_cell_length_b                   20.162(2)
_cell_length_c                   50.494(7)
_cell_angle_alpha                90
_cell_angle_beta                 121.984(4)
_cell_angle_gamma                90
_cell_volume                     46950(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9673
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      44.35
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15224
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            106571
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        45.104
_diffrn_reflns_theta_max         45.104
_diffrn_reflns_theta_min         2.443
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15908
_reflns_number_total             28404
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2516
_refine_ls_number_reflns         28404
_refine_ls_number_restraints     2173
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2705
_refine_ls_wR_factor_ref         0.3036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2-C12
 1.5 with sigma of 0.01
 C04R-C065
 1.35 with sigma of 0.01
 C23-C20
 1.5 with sigma of 0.01
 C1-C61
 2.2 with sigma of 0.01
 C1-C2
 2.2 with sigma of 0.01
 C64-C61
 1.5 with sigma of 0.01
 C18-C20
 1.5 with sigma of 0.01
 C73-C74
 2.2 with sigma of 0.01
 C18-C21
 2.3 with sigma of 0.01
 C3-C65
 2.2 with sigma of 0.01
 C71-C45
 1.5 with sigma of 0.01
 C71-C73
 1.5 with sigma of 0.01
 C71-C24
 1.5 with sigma of 0.01
 C71-C74
 1.5 with sigma of 0.01
 C48-C12
 1.5 with sigma of 0.01
 C68-O1
 1.5 with sigma of 0.01
 C76-C90
 1.5 with sigma of 0.01
 C69-O1
 2.5 with sigma of 0.01
 C49-C12
 1.5 with sigma of 0.01
 C68-C69
 1.5 with sigma of 0.01
 C77-C68
 1.5 with sigma of 0.01
 C39-C25
 2.2 with sigma of 0.01
 C7-C4 \\sim C7-C3
 with sigma of 0.02
 C7-C6 \\sim C7-C5
 with sigma of 0.02
 C43-C41 \\sim C43-C25
 with sigma of 0.02
 C43-C38 \\sim C43-C42
 with sigma of 0.02
 C43-C40 \\sim C43-C39
 with sigma of 0.02
 C31-C30 \\sim C31-C26
 with sigma of 0.02
 C31-C29 \\sim C31-C28
 with sigma of 0.02
 C31-C27 \\sim C31-C19
 with sigma of 0.02
 C62-C83 \\sim C63-C83
 with sigma of 0.02
 C80-C83 \\sim C81-C83
 with sigma of 0.02
 C82-C83 \\sim C8-C83
 with sigma of 0.02
 C10-C13 \\sim C46-C13
 with sigma of 0.02
 C11-C13 \\sim C47-C13
 with sigma of 0.02
 C13-C14 \\sim C13-C44
 with sigma of 0.02
 C37-C34 \\sim C37-C9
 with sigma of 0.02
 C37-C35 \\sim C37-C36
 with sigma of 0.02
 C37-C33 \\sim C37-C32
 with sigma of 0.02
 C71-C24 \\sim C71-C74
 with sigma of 0.02
 C71-C54 \\sim C71-C55
 with sigma of 0.02
 C71-C50 \\sim C71-C73
 with sigma of 0.02
 C60-C64 \\sim C1-C64
 with sigma of 0.02
 C58-C64 \\sim C61-C64
 with sigma of 0.02
 C64-C66 \\sim C64-C67
 with sigma of 0.02
 F1-C05J \\sim F2-C05J
 with sigma of 0.02
 F5-C05J \\sim F6-C05J
 with sigma of 0.02
 F3-C05J \\sim F4-C05J
 with sigma of 0.02
 C56-C76 \\sim C51-C76
 with sigma of 0.02
 C76-C52 \\sim C76-C53
 with sigma of 0.02
 C76-C75 \\sim C76-C15
 with sigma of 0.02
 C16-C20 \\sim C17-C20
 with sigma of 0.02
 C21-C20 \\sim C22-C20
 with sigma of 0.02
 C18-C20 \\sim C23-C20
 with sigma of 0.02
3. Rigid bond restraints
 C65, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C69 \\sim C68 \\sim C77 \\sim O1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C22 \\sim C16 \\sim C17 \\sim C18 \\sim C23 \\sim C20 \\sim C21: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C101: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C89: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C65 \\sim C86 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C71 \\sim C24 \\sim C50 \\sim C54 \\sim C73 \\sim C74 \\sim C55: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C64 \\sim C58 \\sim C60 \\sim C66 \\sim C61 \\sim C1 \\sim C67: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1 \\sim F3 \\sim F5 \\sim F2 \\sim F4 \\sim F6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C76 \\sim C75 \\sim C52 \\sim C56 \\sim C15 \\sim C51 \\sim C53: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C8 \\sim C62 \\sim C63 \\sim C80 \\sim C81 \\sim C82 \\sim C83: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C43 \\sim C38 \\sim C40 \\sim C41 \\sim C25 \\sim C39 \\sim C42: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C37 \\sim C33 \\sim C34 \\sim C35 \\sim C9 \\sim C32 \\sim C36: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C31 \\sim C27 \\sim C29 \\sim C30 \\sim C19 \\sim C26 \\sim C28: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C13 \\sim C10 \\sim C11 \\sim C14 \\sim C44 \\sim C46 \\sim C47: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C17 \\sim C18 \\sim C23 \\sim C21 \\sim C22 \\sim C20: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C71) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01F)
\\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01S) \\sim Ueq,
Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C01Y) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C03E) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03G) \\sim Ueq,
Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq,
Uanis(C03N) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C03Q) \\sim Ueq,
Uanis(C03R) \\sim Ueq, Uanis(C03S) \\sim Ueq, Uanis(C03T) \\sim Ueq,
Uanis(C03U) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq,
Uanis(C03X) \\sim Ueq, Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C04N) \\sim Ueq,
Uanis(C04O) \\sim Ueq, Uanis(C04P) \\sim Ueq, Uanis(C04R) \\sim Ueq,
Uanis(C04T) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C04V) \\sim Ueq, Uanis(C04W)
\\sim Ueq, Uanis(C04Y) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(C05C) \\sim Ueq,
Uanis(C05E) \\sim Ueq, Uanis(C05F) \\sim Ueq, Uanis(C05G) \\sim Ueq,
Uanis(C05I) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C05L) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C05T) \\sim Ueq, Uanis(C05U) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C021) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C024)
\\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C036) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C039)
\\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(C041) \\sim Ueq, Uanis(C042) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C043) \\sim Ueq, Uanis(C044) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C046) \\sim Ueq, Uanis(C047) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C050) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C053) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C057) \\sim Ueq,
Uanis(C058) \\sim Ueq, Uanis(C061) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C065) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C75) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C86) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C63) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C04I)
\\sim Ueq, Uanis(C04X) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(N58) \\sim Ueq, Uanis(F6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C6, C86, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C40, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C39, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C26, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81, C8, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C11, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C32, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, C50, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73, C74, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C58, C60, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61, C1, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F3, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2, F4, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75, C52, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C51, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C21, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(2)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=1-FVAR(4)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(4)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(5)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(5)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(6)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(6)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(7)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(7)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=1-FVAR(8)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(8)
 Sof(F2)=Sof(F4)=Sof(F6)=1-FVAR(9)
 Sof(F1)=Sof(F3)=Sof(F5)=FVAR(9)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(10)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(10)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=1-FVAR(11)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(11)
 Fixed Sof: C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C12(0.5) H12(0.5) C48(0.5)
 H48A(0.5) H48B(0.5) H48C(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C68(0.5)
 H68(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5)
7.a Riding coordinates:
 C04W(H04C,H04D,H04F), C05C(H05C,H05D,H05E), C05F(H05G,H05H,H05I), C05I(H05J,
 H05K,H05L), C05L(H05M,H05N,H05O), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C),
 C05T(H05P,H05Q,H05R), C05U(H05S,H05T,H05U), C18(H18A,H18B,H18C), C69(H69A,H69B,
 H69C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C050(H05V,H05W,H05X),
 C053(H05Y,H,HA), C057(H05Z,HB,HC), C058(H05,HD,HE), C061(H06A,H06B,H06C),
 C77(H77A,H77B,H77C), C24(H24A,H24B,H24C), C75(H75A,H75B,H75C), C62(H62A,H62B,
 H62C), C80(H80A,H80B,H80C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,
 H14B,H14C), C82(H82A,H82B,H82C), C6(H6A,H6B,H6C), C86(H86A,H86B,H86C), C4(H4A,
 H4B,H4C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C), C52(H52A,
 H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C),
 C60(H60A,H60B,H60C), C66(H66A,H66B,H66C), C81(H81A,H81B,H81C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C), C8(H8A,H8B,
 H8C), C65(H65A,H65B,H65C), C19(H19A,H19B,H19C), C5(H5A,H5B,H5C), C3(H3A,H3B,
 H3C), C63(H63A,H63B,H63C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C61(H61A,
 H61B,H61C), C1(H1A,H1B,H1C), C67(H67A,H67B,H67C), C04I(H04I,H04J,H04K),
 C59(H59A,H59B,H59C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C22(H22A,H22B,
 H22C), C84(H84A,H84B,H84C), C72(H72A,H72B,H72C), C70(H70A,H70B,H70C)
7.b Rotating group:
 O00I(H00A,H00B), O014(H01A,H01B)
7.c Ternary CH refined with riding coordinates:
 C12(H12), C68(H68)
7.d Secondary CH2 refined with riding coordinates:
 C01T(H01C,H01D), C01V(H01E,H01F), C02E(H02A,H02B), C02J(H02C,H02E), C02L(H02F,
 H02G), C02M(H02H,H02I), C02O(H02J,H02L), C02W(H02M,H02N), C02Z(H02O,H02P),
 C03D(H03B,H03C), C03Y(H03D,H03F), C04A(H04A,H04B), C05A(H05A,H05B), C024(H02Q,
 H02R), C029(H02T,H02U), C046(H04G,H04H)
7.e Aromatic/amide H refined with riding coordinates:
 C01U(H01U), C01W(H01W), C02D(H02D), C02K(H02K), C02S(H02S), C03A(H03A),
 C03E(H03E), C03G(H03G), C03I(H03I), C03K(H03K), C03P(H03P), C03R(H03R),
 C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C04E(H04E), C04N(H04N),
 C04T(H04T), C04V(H04V), C05E(H05F), C020(H020), C030(H030), C036(H036),
 C037(H037), C038(H038), C039(H039), C042(H042), C044(H044), C065(H065),
 C91(H91), C95(H95)
7.f Fitted hexagon refined as free rotating group:
 C90(C91,C92,C93,C94,C95)
7.g Idealised Me refined as rotating group:
 C85(H85A,H85B,H85C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.62111(2) 0.36189(5) 0.41021(3) 0.0714(3) Uani 1 1 d . . . . .
Ti02 Ti 0.63486(2) 0.24964(5) 0.37694(3) 0.0734(4) Uani 1 1 d . . . . .
Ti03 Ti 0.65829(2) 0.26277(5) 0.32154(3) 0.0753(4) Uani 1 1 d . . . . .
Ti04 Ti 0.59805(2) 0.34012(6) 0.19756(3) 0.0836(4) Uani 1 1 d . . . . .
Ti05 Ti 0.65261(2) 0.38115(5) 0.36104(3) 0.0779(4) Uani 1 1 d . . . . .
Ti06 Ti 0.47550(2) 0.24892(7) 0.09858(3) 0.0904(4) Uani 1 1 d . . . . .
Ti07 Ti 0.55347(2) 0.22513(6) 0.15459(3) 0.0888(4) Uani 1 1 d . . . . .
Ti08 Ti 0.52194(3) 0.35809(7) 0.13744(3) 0.1000(5) Uani 1 1 d . . . . .
F011 F 0.73104(8) 0.2109(2) 0.45307(11) 0.1222(15) Uani 1 1 d . . . . .
F015 F 0.74049(9) 0.3126(3) 0.45670(13) 0.149(2) Uani 1 1 d . . . . .
F016 F 0.74332(10) 0.2572(3) 0.42344(13) 0.157(2) Uani 1 1 d . . . . .
O00A O 0.39444(8) 0.33097(18) 0.06147(9) 0.0757(11) Uani 1 1 d . . . . .
O00B O 0.63253(7) 0.34836(16) 0.38135(9) 0.0653(10) Uani 1 1 d . . . . .
O00C O 0.45950(8) 0.28131(19) 0.12576(9) 0.0746(11) Uani 1 1 d . . . . .
O00D O 0.59094(8) 0.31381(17) 0.23350(10) 0.0740(11) Uani 1 1 d . . . . .
O00E O 0.61595(8) 0.28909(18) 0.28506(11) 0.0707(11) Uani 1 1 d . . . . .
O00F O 0.60555(7) 0.44460(18) 0.40256(10) 0.0796(12) Uani 1 1 d . . . . .
O00G O 0.64553(7) 0.27962(17) 0.34889(9) 0.0687(10) Uani 1 1 d . . . . .
O00H O 0.63502(7) 0.26193(17) 0.41614(9) 0.0688(11) Uani 1 1 d . . . . .
O00I O 0.59200(8) 0.25558(18) 0.34254(10) 0.0745(11) Uani 1 1 d . . . . .
H00A H 0.582513 0.217020 0.340676 0.112 Uiso 1 1 d R U . . .
H00B H 0.589583 0.259573 0.323387 0.112 Uiso 1 1 d R U . . .
O00J O 0.63947(8) 0.3148(2) 0.23419(11) 0.0816(12) Uani 1 1 d . . . . .
O00K O 0.66940(8) 0.36333(18) 0.33527(10) 0.0812(12) Uani 1 1 d . . . . .
O00L O 0.54882(7) 0.17811(18) 0.18286(9) 0.0739(11) Uani 1 1 d . . . . .
O00M O 0.65363(8) 0.38800(18) 0.44470(11) 0.0780(12) Uani 1 1 d . . . . .
O00N O 0.66439(9) 0.2875(2) 0.28537(11) 0.0840(12) Uani 1 1 d . . . . .
O00O O 0.69251(8) 0.3365(2) 0.40016(11) 0.0887(13) Uani 1 1 d . . . . .
O00P O 0.62035(8) 0.42594(17) 0.32990(10) 0.0819(12) Uani 1 1 d . . . . .
O00Q O 0.64790(8) 0.17724(18) 0.31027(10) 0.0799(12) Uani 1 1 d . . . . .
O00R O 0.62769(8) 0.16367(18) 0.37288(10) 0.0817(12) Uani 1 1 d . . . . .
O00S O 0.43318(9) 0.2814(2) 0.06478(10) 0.0951(14) Uani 1 1 d . . . . .
O00T O 0.69615(8) 0.24336(19) 0.34457(10) 0.0814(12) Uani 1 1 d . . . . .
O00U O 0.51416(8) 0.2605(2) 0.13224(10) 0.0812(12) Uani 1 1 d . . . . .
O00V O 0.55831(8) 0.32516(19) 0.16854(10) 0.0836(13) Uani 1 1 d . . . . .
O00W O 0.67841(9) 0.2369(2) 0.40705(10) 0.0837(12) Uani 1 1 d . . . . .
O00X O 0.46591(8) 0.1649(2) 0.10433(10) 0.0890(13) Uani 1 1 d . . . . .
O00Y O 0.59846(8) 0.42681(19) 0.20867(11) 0.0921(14) Uani 1 1 d . . . . .
O00Z O 0.59557(8) 0.24040(19) 0.18368(10) 0.0827(12) Uani 1 1 d . . . . .
O1 O 0.55293(11) 0.1543(3) 0.13345(14) 0.1227(17) Uani 1 1 d D U . . .
O01A O 0.55847(11) 0.2709(3) 0.11804(14) 0.1268(19) Uani 1 1 d . . . . .
O01E O 0.48010(10) 0.2255(3) 0.06848(11) 0.1191(19) Uani 1 1 d . . . . .
O01M O 0.54068(11) 0.3788(4) 0.11412(15) 0.151(3) Uani 1 1 d . . . . .
O2 O 0.67076(9) 0.4535(2) 0.38016(12) 0.1032(15) Uani 1 1 d D . . . .
O009 O 0.42115(8) 0.33004(18) 0.12204(9) 0.0681(10) Uani 1 1 d . . . . .
O010 O 0.61428(8) 0.3583(2) 0.17563(11) 0.0971(15) Uani 1 1 d . . . . .
O012 O 0.48603(9) 0.3483(3) 0.09582(12) 0.1099(17) Uani 1 1 d . . . . .
O014 O 0.50797(9) 0.3500(2) 0.16798(12) 0.1057(16) Uani 1 1 d . . . . .
H01A H 0.508992 0.307690 0.174216 0.159 Uiso 1 1 d R U . . .
H01B H 0.488854 0.359018 0.158471 0.159 Uiso 1 1 d R U . . .
O018 O 0.51848(9) 0.4411(2) 0.14316(14) 0.1217(19) Uani 1 1 d . . . . .
C71 C 0.4377(4) 0.5541(7) 0.0020(4) 0.212(5) Uani 1 1 d D U . . .
C01B C 0.43475(14) 0.3051(3) 0.11112(16) 0.0703(16) Uani 1 1 d . U . . .
C01C C 0.64176(14) 0.3012(3) 0.2593(2) 0.0797(19) Uani 1 1 d . U . . .
C01F C 0.61223(13) 0.1069(3) 0.36739(18) 0.0777(18) Uani 1 1 d . U . . .
C01G C 0.41979(14) 0.3064(3) 0.07629(17) 0.0769(17) Uani 1 1 d . U . . .
C01H C 0.64481(13) 0.0711(3) 0.32683(15) 0.0789(18) Uani 1 1 d . U . . .
C01I C 0.61349(13) 0.3003(3) 0.2599(2) 0.0732(18) Uani 1 1 d . U . . .
C01J C 0.65955(12) 0.1149(3) 0.31972(15) 0.0777(18) Uani 1 1 d . U . . .
C01K C 0.55434(13) 0.1129(3) 0.19286(15) 0.0748(17) Uani 1 1 d . U . . .
C01L C 0.71980(13) 0.2406(4) 0.34147(17) 0.0852(19) Uani 1 1 d . U . . .
C01N C 0.60012(12) 0.0957(3) 0.38594(16) 0.0771(18) Uani 1 1 d . U . . .
C01O C 0.66617(13) 0.3941(3) 0.4761(2) 0.0855(19) Uani 1 1 d . U . . .
C01P C 0.58218(13) 0.0955(3) 0.21677(15) 0.0737(16) Uani 1 1 d . U . . .
C01Q C 0.68506(13) 0.0963(3) 0.32070(17) 0.0869(19) Uani 1 1 d . U . . .
C01R C 0.64513(13) 0.2177(3) 0.44139(17) 0.0763(17) Uani 1 1 d . U . . .
C01S C 0.68600(14) 0.3441(4) 0.4940(2) 0.092(2) Uani 1 1 d . U . . .
C01T C 0.59928(14) 0.1483(3) 0.40629(16) 0.0809(18) Uani 1 1 d . U . . .
H01C H 0.584600 0.135707 0.411307 0.097 Uiso 1 1 calc R U . . .
H01D H 0.592815 0.190267 0.394331 0.097 Uiso 1 1 calc R U . . .
C01U C 0.65596(14) 0.0061(3) 0.33638(16) 0.0879(19) Uani 1 1 d . U . . .
H01U H 0.645873 -0.024617 0.341508 0.105 Uiso 1 1 calc R U . . .
C01V C 0.61520(12) 0.0873(3) 0.31989(16) 0.0760(17) Uani 1 1 d . U . . .
H01E H 0.600907 0.067132 0.299529 0.091 Uiso 1 1 calc R U . . .
H01F H 0.612640 0.135989 0.317461 0.091 Uiso 1 1 calc R U . . .
C01W C 0.69518(14) 0.0338(3) 0.33018(17) 0.090(2) Uani 1 1 d . U . . .
H01W H 0.712577 0.021781 0.331252 0.108 Uiso 1 1 calc R U . . .
C01X C 0.53201(13) 0.0666(3) 0.17976(16) 0.0803(18) Uani 1 1 d . U . . .
C01Y C 0.67043(14) 0.2282(3) 0.47006(18) 0.0847(19) Uani 1 1 d . U . . .
C01Z C 0.61597(14) 0.5455(3) 0.38615(19) 0.0841(19) Uani 1 1 d . U . . .
C02A C 0.68197(15) -0.0137(4) 0.33843(18) 0.099(2) Uani 1 1 d . U . . .
C02B C 0.61775(14) 0.1940(4) 0.19206(18) 0.094(2) Uani 1 1 d . U . . .
C02C C 0.60779(13) 0.0651(3) 0.34381(17) 0.0755(17) Uani 1 1 d . U . . .
C02D C 0.58692(14) 0.0338(3) 0.38141(19) 0.093(2) Uani 1 1 d . U . . .
H02D H 0.578917 0.023401 0.393674 0.112 Uiso 1 1 calc R U . . .
C02E C 0.59671(14) 0.5213(3) 0.35370(18) 0.0868(19) Uani 1 1 d . U . . .
H02A H 0.577097 0.539730 0.345556 0.104 Uiso 1 1 calc R U . . .
H02B H 0.595195 0.472440 0.354423 0.104 Uiso 1 1 calc R U . . .
C02G C 0.73873(15) 0.2919(4) 0.35317(19) 0.102(2) Uani 1 1 d . U . . .
C02H C 0.58471(15) -0.0127(3) 0.36067(19) 0.093(2) Uani 1 1 d . U . . .
C02I C 0.63294(14) 0.5281(3) 0.4412(2) 0.095(2) Uani 1 1 d . U . . .
C02J C 0.50125(12) 0.0848(3) 0.15470(16) 0.0766(17) Uani 1 1 d . U . . .
H02C H 0.499316 0.133659 0.154580 0.092 Uiso 1 1 calc R U . . .
H02E H 0.487983 0.065630 0.160509 0.092 Uiso 1 1 calc R U . . .
C02K C 0.53800(16) 0.0027(3) 0.19267(18) 0.102(2) Uani 1 1 d . U . . .
H02K H 0.522571 -0.028254 0.185496 0.122 Uiso 1 1 calc R U . . .
C02L C 0.63332(14) 0.4902(3) 0.46717(18) 0.097(2) Uani 1 1 d . U . . .
H02F H 0.631778 0.523018 0.480805 0.117 Uiso 1 1 calc R U . . .
H02G H 0.615508 0.462841 0.457585 0.117 Uiso 1 1 calc R U . . .
C02M C 0.60648(13) 0.1466(3) 0.23101(16) 0.0784(18) Uani 1 1 d . U . . .
H02H H 0.619879 0.136440 0.253423 0.094 Uiso 1 1 calc R U . . .
H02I H 0.598095 0.191106 0.229486 0.094 Uiso 1 1 calc R U . . .
C02N C 0.66879(16) 0.4551(4) 0.3045(2) 0.105(2) Uani 1 1 d . U . . .
C02O C 0.63022(16) 0.2488(4) 0.15393(19) 0.105(2) Uani 1 1 d . U . . .
H02J H 0.634822 0.227178 0.139462 0.126 Uiso 1 1 calc R U . . .
H02L H 0.609415 0.260844 0.141654 0.126 Uiso 1 1 calc R U . . .
C02P C 0.64772(16) 0.3121(4) 0.16578(19) 0.105(2) Uani 1 1 d . U . . .
C02Q C 0.63464(14) 0.1983(4) 0.17831(18) 0.097(2) Uani 1 1 d . U . . .
C02R C 0.64049(15) 0.3631(4) 0.17824(19) 0.094(2) Uani 1 1 d . U . . .
C02S C 0.59407(14) 0.0040(3) 0.34076(19) 0.092(2) Uani 1 1 d . U . . .
H02S H 0.591163 -0.026116 0.324894 0.111 Uiso 1 1 calc R U . . .
C02T C 0.68486(14) 0.4079(3) 0.32789(19) 0.093(2) Uani 1 1 d . U . . .
C02U C 0.56602(16) -0.0167(3) 0.21581(19) 0.105(2) Uani 1 1 d . U . . .
C02V C 0.65843(15) 0.4454(3) 0.4879(2) 0.093(2) Uani 1 1 d . U . . .
C02W C 0.63630(15) 0.4564(3) 0.28595(18) 0.098(2) Uani 1 1 d . U . . .
H02M H 0.629058 0.411923 0.286872 0.118 Uiso 1 1 calc R U . . .
H02N H 0.629514 0.465605 0.263851 0.118 Uiso 1 1 calc R U . . .
C02X C 0.52481(18) 0.5383(4) 0.1721(2) 0.108(2) Uani 1 1 d . U . . .
C02Y C 0.50769(16) 0.4979(4) 0.1472(2) 0.099(2) Uani 1 1 d . U . . .
C02Z C 0.55459(14) 0.5172(3) 0.1974(2) 0.107(2) Uani 1 1 d . U . . .
H02O H 0.554408 0.468473 0.199733 0.128 Uiso 1 1 calc R U . . .
H02P H 0.558723 0.537365 0.217179 0.128 Uiso 1 1 calc R U . . .
C03A C 0.67817(15) 0.1843(4) 0.4931(2) 0.107(2) Uani 1 1 d . U . . .
H03A H 0.694893 0.193370 0.513030 0.128 Uiso 1 1 calc R U . . .
C03B C 0.60147(14) 0.4884(3) 0.20002(18) 0.094(2) Uani 1 1 d . U . . .
C03C C 0.7142(2) 0.5044(5) 0.3163(2) 0.131(3) Uani 1 1 d . U . . .
C03D C 0.73350(15) 0.3524(4) 0.36723(19) 0.109(2) Uani 1 1 d . U . . .
H03B H 0.752504 0.371445 0.383088 0.131 Uiso 1 1 calc R U . . .
H03C H 0.723708 0.338148 0.378142 0.131 Uiso 1 1 calc R U . . .
C03E C 0.72929(17) 0.4557(4) 0.3378(2) 0.108(2) Uani 1 1 d . U . . .
H03E H 0.749875 0.455796 0.348792 0.129 Uiso 1 1 calc R U . . .
C03F C 0.72762(17) 0.2629(4) 0.4365(2) 0.104(2) Uani 1 1 d . U . . .
C03G C 0.61917(17) 0.5717(4) 0.2866(2) 0.114(3) Uani 1 1 d . U . . .
H03G H 0.624039 0.583426 0.271732 0.137 Uiso 1 1 calc R U . . .
C03H C 0.57972(16) 0.5344(4) 0.1930(2) 0.108(2) Uani 1 1 d . U . . .
C03I C 0.69975(15) 0.3521(4) 0.5264(2) 0.104(2) Uani 1 1 d . U . . .
H03I H 0.713893 0.320286 0.539537 0.125 Uiso 1 1 calc R U . . .
C03J C 0.65753(16) 0.4162(4) 0.1926(2) 0.107(2) Uani 1 1 d . U . . .
C03K C 0.67464(17) 0.3177(5) 0.1672(2) 0.120(3) Uani 1 1 d . U . . .
H03K H 0.681024 0.282547 0.159770 0.144 Uiso 1 1 calc R U . . .
C03L C 0.60814(19) 0.6206(4) 0.2973(2) 0.118(3) Uani 1 1 d . U . . .
C03M C 0.69345(17) -0.0841(4) 0.3474(2) 0.105(2) Uani 1 1 d . U . . .
C03N C 0.66190(15) 0.1021(4) 0.2095(2) 0.108(2) Uani 1 1 d . U . . .
C03P C 0.68409(18) 0.5042(4) 0.2991(2) 0.113(3) Uani 1 1 d . U . . .
H03P H 0.673779 0.537228 0.283626 0.136 Uiso 1 1 calc R U . . .
C03Q C 0.71537(16) 0.4066(4) 0.3440(2) 0.105(2) Uani 1 1 d . U . . .
C03R C 0.60082(16) 0.6029(3) 0.31821(19) 0.100(2) Uani 1 1 d . U . . .
H03R H 0.592307 0.634919 0.324766 0.120 Uiso 1 1 calc R U . . .
C03S C 0.69146(18) 0.3745(5) 0.1796(2) 0.125(3) Uani 1 1 d . U . . .
C03T C 0.63791(16) 0.1157(4) 0.4609(2) 0.107(2) Uani 1 1 d . U . . .
H03T H 0.627095 0.076329 0.457690 0.129 Uiso 1 1 calc R U . . .
C03U C 0.68414(16) 0.4218(5) 0.1932(2) 0.117(3) Uani 1 1 d . U . . .
H03U H 0.696616 0.458595 0.203221 0.140 Uiso 1 1 calc R U . . .
C03V C 0.49770(17) 0.0006(4) 0.1149(2) 0.118(3) Uani 1 1 d . U . . .
H03V H 0.510460 -0.028132 0.131478 0.142 Uiso 1 1 calc R U . . .
C03W C 0.67381(18) 0.4482(4) 0.5209(2) 0.112(2) Uani 1 1 d . U . . .
H03W H 0.669874 0.483969 0.530339 0.134 Uiso 1 1 calc R U . . .
C03X C 0.45960(18) 0.0843(5) 0.0663(2) 0.126(3) Uani 1 1 d . U . . .
C03Y C 0.65301(15) 0.4620(4) 0.2124(2) 0.108(2) Uani 1 1 d . U . . .
H03D H 0.670223 0.491338 0.222765 0.129 Uiso 1 1 calc R U . . .
H03F H 0.653678 0.434664 0.229021 0.129 Uiso 1 1 calc R U . . .
C03Z C 0.47811(16) 0.5112(4) 0.1261(2) 0.109(2) Uani 1 1 d . U . . .
C04A C 0.45774(15) 0.4606(4) 0.1022(2) 0.109(2) Uani 1 1 d . U . . .
H04A H 0.461030 0.417488 0.112999 0.131 Uiso 1 1 calc R U . . .
H04B H 0.437595 0.474295 0.094682 0.131 Uiso 1 1 calc R U . . .
C04E C 0.62735(18) 0.5728(4) 0.1916(2) 0.119(3) Uani 1 1 d . U . . .
H04E H 0.643854 0.586198 0.191138 0.143 Uiso 1 1 calc R U . . .
C101 C 0.7295(2) 0.5656(5) 0.3093(3) 0.145(3) Uani 1 1 d . U . . .
C2 C 0.4857(2) -0.0203(5) 0.0839(3) 0.138(3) Uani 1 1 d D U . . .
C04K C 0.79413(19) 0.2338(5) 0.3322(3) 0.126(3) Uani 1 1 d . U . . .
C04L C 0.5536(2) 0.3299(6) 0.1082(2) 0.138(3) Uani 1 1 d . U . . .
C04N C 0.46753(19) 0.5742(4) 0.1291(2) 0.131(3) Uani 1 1 d . U . . .
H04N H 0.447714 0.585461 0.115297 0.157 Uiso 1 1 calc R U . . .
C04O C 0.68593(18) 0.0494(5) 0.2185(3) 0.130(3) Uani 1 1 d . U . . .
C04P C 0.46005(16) 0.4503(4) 0.0756(2) 0.110(3) Uani 1 1 d . U . . .
C04R C 0.47458(19) 0.3874(5) 0.0453(3) 0.146(3) Uani 1 1 d D U . . .
C04T C 0.51314(18) 0.5984(4) 0.1728(2) 0.137(3) Uani 1 1 d . U . . .
H04T H 0.525013 0.628614 0.189130 0.164 Uiso 1 1 calc R U . . .
C89 C 0.7112(2) 0.4102(6) 0.5747(3) 0.144(3) Uani 1 1 d . U . . .
C04V C 0.4673(2) 0.0218(5) 0.0605(2) 0.133(3) Uani 1 1 d . U . . .
H04V H 0.459424 0.008347 0.039490 0.160 Uiso 1 1 calc R U . . .
C04W C 0.71526(16) 0.0840(5) 0.2340(2) 0.145(3) Uani 1 1 d . U . . .
H04C H 0.716205 0.117717 0.248443 0.218 Uiso 1 1 d R U . . .
H04D H 0.717695 0.105227 0.218023 0.218 Uiso 1 1 d R U . . .
H04F H 0.730695 0.051327 0.245473 0.218 Uiso 1 1 d R U . . .
C04Y C 0.7206(2) 0.3807(6) 0.1803(3) 0.151(3) Uani 1 1 d . U . . .
C05A C 0.4880(2) 0.3311(6) 0.0380(3) 0.161(4) Uani 1 1 d . U . . .
H05A H 0.505014 0.315480 0.057903 0.193 Uiso 1 1 calc R U . . .
H05B H 0.495296 0.348710 0.025131 0.193 Uiso 1 1 calc R U . . .
C05C C 0.7343(2) 0.4500(6) 0.1903(3) 0.189(5) Uani 1 1 d . U . . .
H05C H 0.719599 0.484378 0.178969 0.284 Uiso 1 1 d R U . . .
H05D H 0.749909 0.455038 0.186158 0.284 Uiso 1 1 d R U . . .
H05E H 0.742299 0.454608 0.212748 0.284 Uiso 1 1 d R U . . .
C05E C 0.4483(2) 0.5005(6) 0.0520(3) 0.159(4) Uani 1 1 d . U . . .
H05F H 0.439683 0.538735 0.054721 0.191 Uiso 1 1 calc R U . . .
C05F C 0.6909(2) -0.1180(4) 0.3179(3) 0.158(4) Uani 1 1 d . U . . .
H05G H 0.671195 -0.114802 0.299597 0.237 Uiso 1 1 d R U . . .
H05H H 0.696365 -0.164732 0.322797 0.237 Uiso 1 1 d R U . . .
H05I H 0.704425 -0.095822 0.313527 0.237 Uiso 1 1 d R U . . .
C05G C 0.4851(2) 0.6169(4) 0.1511(3) 0.141(3) Uani 1 1 d . U . . .
C05I C 0.7851(2) 0.2296(6) 0.2982(3) 0.167(4) Uani 1 1 d . U . . .
H05J H 0.775383 0.270929 0.287722 0.250 Uiso 1 1 d R U . . .
H05K H 0.771823 0.192219 0.288182 0.250 Uiso 1 1 d R U . . .
H05L H 0.802273 0.223279 0.296802 0.250 Uiso 1 1 d R U . . .
C05J C 0.5691(4) 0.3528(7) 0.0903(4) 0.183(5) Uani 1 1 d D U . . .
C05L C 0.8130(2) 0.2933(6) 0.3457(3) 0.183(5) Uani 1 1 d . U . . .
H05M H 0.827669 0.292542 0.340087 0.275 Uiso 1 1 d R U . . .
H05N H 0.822519 0.293322 0.368507 0.275 Uiso 1 1 d R U . . .
H05O H 0.801049 0.333242 0.337147 0.275 Uiso 1 1 d R U . . .
C16 C 0.5877(6) 0.7406(11) 0.1765(8) 0.117(6) Uani 0.407(19) 1 d D U P A 1
H16A H 0.591694 0.786799 0.174006 0.175 Uiso 0.407(19) 1 d R U P A 1
H16B H 0.583134 0.737969 0.192856 0.175 Uiso 0.407(19) 1 d R U P A 1
H16C H 0.571204 0.724209 0.156806 0.175 Uiso 0.407(19) 1 d R U P A 1
C21 C 0.6093(7) 0.6797(14) 0.1477(5) 0.157(8) Uani 0.407(19) 1 d D U P A 1
H21A H 0.608572 0.723623 0.138974 0.235 Uiso 0.407(19) 1 d R U P A 1
H21B H 0.593722 0.651923 0.131564 0.235 Uiso 0.407(19) 1 d R U P A 1
H21C H 0.628072 0.658973 0.154794 0.235 Uiso 0.407(19) 1 d R U P A 1
C05T C 0.7401(2) 0.3267(7) 0.1987(3) 0.201(5) Uani 1 1 d . U . . .
H05P H 0.737224 0.318622 0.216019 0.301 Uiso 1 1 d R U . . .
H05Q H 0.760354 0.339212 0.207079 0.301 Uiso 1 1 d R U . . .
H05R H 0.735564 0.286332 0.186159 0.301 Uiso 1 1 d R U . . .
C05U C 0.8113(2) 0.1722(6) 0.3504(3) 0.188(5) Uani 1 1 d . U . . .
H05S H 0.803472 0.132490 0.337337 0.282 Uiso 1 1 d R U . . .
H05T H 0.810472 0.166570 0.369247 0.282 Uiso 1 1 d R U . . .
H05U H 0.831432 0.178900 0.356397 0.282 Uiso 1 1 d R U . . .
C18 C 0.6418(3) 0.7115(14) 0.1983(6) 0.157(7) Uani 0.407(19) 1 d D U P A 1
H18A H 0.646202 0.755516 0.193598 0.236 Uiso 0.407(19) 1 d R U P A 1
H18B H 0.657572 0.680846 0.202838 0.236 Uiso 0.407(19) 1 d R U P A 1
H18C H 0.639812 0.714356 0.216388 0.236 Uiso 0.407(19) 1 d R U P A 1
C76 C 0.4183(3) 0.2218(8) -0.0631(2) 0.197(4) Uani 1 1 d D U . . .
C69 C 0.5394(6) 0.1169(13) 0.0805(3) 0.254(10) Uani 0.5 1 d D U P . .
H69A H 0.535102 0.164223 0.075766 0.381 Uiso 0.5 1 d R U P . .
H69B H 0.521492 0.092833 0.074136 0.381 Uiso 0.5 1 d R U P . .
H69C H 0.548012 0.099563 0.069016 0.381 Uiso 0.5 1 d R U P . .
C12 C 0.6983(3) 0.4918(10) 0.4023(4) 0.159(7) Uani 0.5 1 d D U P . .
H12 H 0.714754 0.463424 0.405459 0.191 Uiso 0.5 1 calc R U P . .
C13 C 0.6576(2) 0.7016(5) 0.4334(3) 0.147(3) Uani 1 1 d D U . . .
C020 C 0.58750(15) 0.0328(3) 0.22792(18) 0.096(2) Uani 1 1 d . U . . .
H020 H 0.606476 0.021795 0.244588 0.115 Uiso 1 1 calc R U . . .
C021 C 0.69632(14) 0.2796(4) 0.41192(18) 0.089(2) Uani 1 1 d . U . . .
C022 C 0.61650(14) 0.4914(3) 0.32000(17) 0.0813(18) Uani 1 1 d . U . . .
C023 C 0.72202(14) 0.1880(4) 0.32547(18) 0.092(2) Uani 1 1 d . U . . .
C7 C 0.4729(3) 0.6840(5) 0.1527(4) 0.172(4) Uani 1 1 d D U . . .
C024 C 0.69100(13) 0.2875(3) 0.47822(17) 0.092(2) Uani 1 1 d . U . . .
H02Q H 0.711182 0.271796 0.491964 0.110 Uiso 1 1 calc R U . . .
H02R H 0.689041 0.304204 0.458749 0.110 Uiso 1 1 calc R U . . .
C025 C 0.62788(14) 0.1607(3) 0.43665(17) 0.0844(19) Uani 1 1 d . U . . .
C026 C 0.61839(14) 0.5073(3) 0.4098(2) 0.092(2) Uani 1 1 d . U . . .
C027 C 0.62347(13) 0.1479(3) 0.21481(17) 0.0823(19) Uani 1 1 d . U . . .
C028 C 0.60564(14) 0.5377(3) 0.33043(18) 0.092(2) Uani 1 1 d . U . . .
C029 C 0.69812(15) 0.1410(3) 0.30602(17) 0.093(2) Uani 1 1 d . U . . .
H02T H 0.705013 0.111183 0.295701 0.112 Uiso 1 1 calc R U . . .
H02U H 0.681963 0.167303 0.289295 0.112 Uiso 1 1 calc R U . . .
C030 C 0.74707(16) 0.1893(4) 0.32305(19) 0.107(2) Uani 1 1 d . U . . .
H030 H 0.749789 0.154809 0.312029 0.129 Uiso 1 1 calc R U . . .
C31 C 0.5711(2) -0.0818(4) 0.3578(2) 0.116(2) Uani 1 1 d D U . . .
C031 C 0.49127(14) 0.0625(4) 0.12184(19) 0.095(2) Uani 1 1 d . U . . .
C032 C 0.62318(15) 0.5075(3) 0.29704(18) 0.092(2) Uani 1 1 d . U . . .
C033 C 0.47253(16) 0.1037(4) 0.0972(2) 0.104(2) Uani 1 1 d . U . . .
C034 C 0.76731(16) 0.2392(5) 0.3363(2) 0.111(3) Uani 1 1 d . U . . .
C035 C 0.62633(15) 0.5076(4) 0.19991(18) 0.101(2) Uani 1 1 d . U . . .
C036 C 0.64568(14) 0.1017(4) 0.22362(18) 0.099(2) Uani 1 1 d . U . . .
H036 H 0.649755 0.069794 0.239283 0.119 Uiso 1 1 calc R U . . .
C037 C 0.62949(16) 0.6071(4) 0.3937(2) 0.111(2) Uani 1 1 d . U . . .
H037 H 0.628752 0.633412 0.377693 0.133 Uiso 1 1 calc R U . . .
C37 C 0.57293(19) -0.0869(4) 0.2286(2) 0.126(3) Uani 1 1 d D U . . .
C038 C 0.65623(15) 0.1500(4) 0.1875(2) 0.108(2) Uani 1 1 d . U . . .
H038 H 0.667470 0.150243 0.178194 0.129 Uiso 1 1 calc R U . . .
C039 C 0.76334(16) 0.2900(5) 0.3498(2) 0.110(2) Uani 1 1 d . U . . .
H039 H 0.776775 0.325706 0.357326 0.132 Uiso 1 1 calc R U . . .
C040 C 0.66272(19) 0.1257(4) 0.4892(2) 0.124(3) Uani 1 1 d . U . . .
C041 C 0.47338(17) 0.3982(5) 0.0722(2) 0.118(3) Uani 1 1 d . U . . .
C042 C 0.64572(17) 0.5908(4) 0.4473(2) 0.114(2) Uani 1 1 d . U . . .
H042 H 0.656007 0.606380 0.468199 0.137 Uiso 1 1 calc R U . . .
C43 C 0.6058(2) 0.6929(4) 0.2859(3) 0.138(3) Uani 1 1 d D U . . .
C043 C 0.69397(18) 0.4024(4) 0.5397(2) 0.108(2) Uani 1 1 d . U . . .
C044 C 0.58222(17) 0.5987(4) 0.1847(2) 0.119(3) Uani 1 1 d . U . . .
H044 H 0.566998 0.629396 0.179353 0.143 Uiso 1 1 calc R U . . .
C45 C 0.4494(3) 0.4947(7) 0.0250(4) 0.198(5) Uani 1 1 d D U . . .
C045 C 0.64422(18) 0.6314(4) 0.4245(2) 0.114(3) Uani 1 1 d . U . . .
C046 C 0.43535(18) 0.1248(4) 0.0382(2) 0.131(3) Uani 1 1 d . U . . .
H04G H 0.421281 0.093033 0.022571 0.157 Uiso 1 1 calc R U . . .
H04H H 0.424916 0.151177 0.045805 0.157 Uiso 1 1 calc R U . . .
C047 C 0.60609(18) 0.6195(4) 0.1841(2) 0.117(3) Uani 1 1 d . U . . .
C48 C 0.6998(6) 0.5544(11) 0.3870(7) 0.234(12) Uani 0.5 1 d D U P . .
H48A H 0.702461 0.542268 0.369861 0.351 Uiso 0.5 1 d R U P . .
H48B H 0.717531 0.575108 0.403831 0.351 Uiso 0.5 1 d R U P . .
H48C H 0.683601 0.585738 0.379291 0.351 Uiso 0.5 1 d R U P . .
C49 C 0.6985(5) 0.4872(9) 0.4317(5) 0.166(8) Uani 0.5 1 d D U P . .
H49A H 0.717791 0.499704 0.449198 0.249 Uiso 0.5 1 d R U P . .
H49B H 0.693921 0.442154 0.435008 0.249 Uiso 0.5 1 d R U P . .
H49C H 0.684051 0.518224 0.430438 0.249 Uiso 0.5 1 d R U P . .
C050 C 0.68621(18) -0.0044(5) 0.2396(3) 0.156(4) Uani 1 1 d . U . . .
H05V H 0.700804 -0.038042 0.243578 0.234 Uiso 1 1 d R U . . .
H05W H 0.667165 -0.025452 0.230368 0.234 Uiso 1 1 d R U . . .
H05X H 0.691314 0.017068 0.259298 0.234 Uiso 1 1 d R U . . .
C83 C 0.6736(3) 0.0717(6) 0.5157(3) 0.170(4) Uani 1 1 d D U . . .
C053 C 0.6755(2) -0.1275(4) 0.3547(3) 0.167(4) Uani 1 1 d . U . . .
H05Y H 0.677139 -0.114334 0.374259 0.250 Uiso 1 1 d R U . . .
H H 0.682139 -0.173424 0.356439 0.250 Uiso 1 1 d R U . . .
HA H 0.655259 -0.124044 0.337469 0.250 Uiso 1 1 d R U . . .
C20 C 0.6104(2) 0.6952(5) 0.1787(3) 0.148(3) Uani 1 1 d D U . . .
C057 C 0.72430(19) -0.0827(4) 0.3721(2) 0.156(4) Uani 1 1 d . U . . .
H05Z H 0.734789 -0.055010 0.365281 0.233 Uiso 1 1 d R U . . .
HB H 0.731999 -0.127950 0.375901 0.233 Uiso 1 1 d R U . . .
HC H 0.726789 -0.064420 0.391342 0.233 Uiso 1 1 d R U . . .
C058 C 0.6783(2) 0.0135(6) 0.1866(3) 0.186(5) Uani 1 1 d . U . . .
H05 H 0.679395 0.046346 0.173023 0.278 Uiso 1 1 d R U . . .
HD H 0.658715 -0.005414 0.176063 0.278 Uiso 1 1 d R U . . .
HE H 0.692375 -0.021934 0.191383 0.278 Uiso 1 1 d R U . . .
C061 C 0.7104(2) 0.3731(6) 0.1447(3) 0.189(5) Uani 1 1 d . U . . .
H06A H 0.711022 0.325876 0.140401 0.284 Uiso 1 1 d R U . . .
H06B H 0.723532 0.397776 0.140431 0.284 Uiso 1 1 d R U . . .
H06C H 0.690642 0.389786 0.131241 0.284 Uiso 1 1 d R U . . .
C68 C 0.5602(4) 0.1103(9) 0.1141(4) 0.165(5) Uani 0.5 1 d D U P . .
H68 H 0.575744 0.138869 0.115247 0.199 Uiso 0.5 1 calc R U P . .
C77 C 0.5785(4) 0.0485(9) 0.1285(5) 0.182(7) Uani 0.5 1 d D U P . .
H77A H 0.576551 0.021591 0.111375 0.273 Uiso 0.5 1 d R U P . .
H77B H 0.570991 0.023731 0.139495 0.273 Uiso 0.5 1 d R U P . .
H77C H 0.599031 0.059021 0.143185 0.273 Uiso 0.5 1 d R U P . .
C64 C 0.4913(3) -0.0917(6) 0.0755(3) 0.162(3) Uani 1 1 d D U . . .
C065 C 0.4621(3) 0.4375(6) 0.0225(3) 0.181(4) Uani 1 1 d D U . . .
H065 H 0.462388 0.431592 0.003975 0.218 Uiso 1 1 calc R U . . .
C90 C 0.43423(16) 0.2195(5) -0.02707(13) 0.149(4) Uani 1 1 d DG U . . .
C91 C 0.45387(18) 0.2704(4) -0.0110(2) 0.186(5) Uani 1 1 d G U . . .
H91 H 0.456826 0.303982 -0.022259 0.223 Uiso 1 1 calc R U . . .
C92 C 0.46917(14) 0.2721(4) 0.0214(2) 0.142(3) Uani 1 1 d G U . . .
C93 C 0.46484(14) 0.2229(4) 0.03780(13) 0.132(3) Uani 1 1 d G U . . .
C94 C 0.44521(16) 0.1720(3) 0.02178(19) 0.128(3) Uani 1 1 d G U . . .
C95 C 0.42990(14) 0.1703(4) -0.01066(19) 0.173(4) Uani 1 1 d G U . . .
H95 H 0.416484 0.135504 -0.021609 0.208 Uiso 1 1 calc R U . . .
F1 F 0.5524(3) 0.4085(8) 0.0714(4) 0.178(5) Uani 0.646(16) 1 d D U P B 1
F3 F 0.5936(2) 0.3728(11) 0.1068(3) 0.205(6) Uani 0.646(16) 1 d D U P B 1
F5 F 0.5628(4) 0.3004(8) 0.0696(4) 0.203(5) Uani 0.646(16) 1 d D U P B 1
C24 C 0.4230(6) 0.5149(11) -0.0278(4) 0.231(8) Uani 0.639(11) 1 d D U P C 1
H24A H 0.427796 0.468019 -0.022504 0.346 Uiso 0.639(11) 1 d R U P C 1
H24B H 0.422426 0.524869 -0.047124 0.346 Uiso 0.639(11) 1 d R U P C 1
H24C H 0.403956 0.524209 -0.030854 0.346 Uiso 0.639(11) 1 d R U P C 1
C75 C 0.3992(4) 0.1643(8) -0.0758(4) 0.171(5) Uani 0.715(10) 1 d D U P D 1
H75A H 0.411358 0.127507 -0.075049 0.257 Uiso 0.715(10) 1 d R U P D 1
H75B H 0.383458 0.171807 -0.097419 0.257 Uiso 0.715(10) 1 d R U P D 1
H75C H 0.391088 0.153327 -0.063059 0.257 Uiso 0.715(10) 1 d R U P D 1
C62 C 0.7014(3) 0.0882(7) 0.5439(3) 0.159(5) Uani 0.769(10) 1 d D U P E 1
H62A H 0.714618 0.102056 0.537238 0.239 Uiso 0.769(10) 1 d R U P E 1
H62B H 0.709448 0.049316 0.557508 0.239 Uiso 0.769(10) 1 d R U P E 1
H62C H 0.699118 0.124506 0.555288 0.239 Uiso 0.769(10) 1 d R U P E 1
C80 C 0.6478(3) 0.0479(8) 0.5178(3) 0.168(5) Uani 0.769(10) 1 d D U P E 1
H80A H 0.641559 0.084663 0.525672 0.252 Uiso 0.769(10) 1 d R U P E 1
H80B H 0.653099 0.009823 0.531912 0.252 Uiso 0.769(10) 1 d R U P E 1
H80C H 0.631849 0.035403 0.496922 0.252 Uiso 0.769(10) 1 d R U P E 1
C10 C 0.6895(3) 0.6959(6) 0.4587(4) 0.164(5) Uani 0.801(10) 1 d D U P F 1
H10A H 0.692297 0.679005 0.478365 0.246 Uiso 0.801(10) 1 d R U P F 1
H10B H 0.697567 0.740785 0.462045 0.246 Uiso 0.801(10) 1 d R U P F 1
H10C H 0.699447 0.666795 0.451785 0.246 Uiso 0.801(10) 1 d R U P F 1
C11 C 0.6508(4) 0.7383(6) 0.4046(3) 0.163(5) Uani 0.801(10) 1 d D U P F 1
H11A H 0.661645 0.713222 0.397439 0.245 Uiso 0.801(10) 1 d R U P F 1
H11B H 0.658525 0.783492 0.410109 0.245 Uiso 0.801(10) 1 d R U P F 1
H11C H 0.630275 0.739952 0.387909 0.245 Uiso 0.801(10) 1 d R U P F 1
C14 C 0.6424(3) 0.7414(6) 0.4454(4) 0.162(5) Uani 0.801(10) 1 d D U P F 1
H14A H 0.622557 0.748285 0.427802 0.243 Uiso 0.801(10) 1 d R U P F 1
H14B H 0.651997 0.784445 0.453112 0.243 Uiso 0.801(10) 1 d R U P F 1
H14C H 0.642097 0.717845 0.462151 0.243 Uiso 0.801(10) 1 d R U P F 1
C82 C 0.6821(4) 0.0062(7) 0.5014(3) 0.184(6) Uani 0.769(10) 1 d D U P E 1
H82A H 0.668009 0.002688 0.478884 0.276 Uiso 0.769(10) 1 d R U P E 1
H82B H 0.681579 -0.034372 0.511754 0.276 Uiso 0.769(10) 1 d R U P E 1
H82C H 0.701579 0.012238 0.505144 0.276 Uiso 0.769(10) 1 d R U P E 1
C6 C 0.4429(4) 0.6963(10) 0.1282(6) 0.173(7) Uani 0.526(10) 1 d D U P G 1
H6A H 0.447846 0.703545 0.112465 0.259 Uiso 0.526(10) 1 d R U P G 1
H6B H 0.433956 0.736455 0.130435 0.259 Uiso 0.526(10) 1 d R U P G 1
H6C H 0.429196 0.659215 0.121845 0.259 Uiso 0.526(10) 1 d R U P G 1
C86 C 0.4968(5) 0.7349(10) 0.1476(7) 0.185(7) Uani 0.526(10) 1 d . U P G 1
H86A H 0.512658 0.728386 0.169262 0.278 Uiso 0.526(10) 1 d R U P G 1
H86B H 0.489318 0.780175 0.144922 0.278 Uiso 0.526(10) 1 d R U P G 1
H86C H 0.504048 0.727755 0.133682 0.278 Uiso 0.526(10) 1 d R U P G 1
C4 C 0.4761(4) 0.6853(8) 0.1845(5) 0.149(6) Uani 0.526(10) 1 d D U P G 1
H4A H 0.478157 0.639160 0.191562 0.224 Uiso 0.526(10) 1 d R U P G 1
H4B H 0.458777 0.704760 0.182682 0.224 Uiso 0.526(10) 1 d R U P G 1
H4C H 0.493257 0.710610 0.199752 0.224 Uiso 0.526(10) 1 d R U P G 1
C27 C 0.5868(4) -0.1094(8) 0.3928(4) 0.133(5) Uani 0.490(10) 1 d D U P H 1
H27A H 0.607565 -0.112320 0.400581 0.200 Uiso 0.490(10) 1 d R U P H 1
H27B H 0.579465 -0.153470 0.393331 0.200 Uiso 0.490(10) 1 d R U P H 1
H27C H 0.583805 -0.078890 0.405891 0.200 Uiso 0.490(10) 1 d R U P H 1
C29 C 0.5404(4) -0.0783(8) 0.3490(6) 0.127(5) Uani 0.490(10) 1 d D U P H 1
H29A H 0.539359 -0.044223 0.362231 0.191 Uiso 0.490(10) 1 d R U P H 1
H29B H 0.534229 -0.121013 0.352811 0.191 Uiso 0.490(10) 1 d R U P H 1
H29C H 0.527569 -0.065993 0.326991 0.191 Uiso 0.490(10) 1 d R U P H 1
C30 C 0.5761(5) -0.1301(8) 0.3379(5) 0.125(5) Uani 0.490(10) 1 d D U P H 1
H30A H 0.566483 -0.114285 0.316244 0.187 Uiso 0.490(10) 1 d R U P H 1
H30B H 0.569053 -0.174515 0.338214 0.187 Uiso 0.490(10) 1 d R U P H 1
H30C H 0.597153 -0.131775 0.346864 0.187 Uiso 0.490(10) 1 d R U P H 1
C33 C 0.5547(4) -0.0978(8) 0.2437(5) 0.153(6) Uani 0.548(10) 1 d D U P I 1
H33A H 0.563273 -0.071195 0.262839 0.229 Uiso 0.548(10) 1 d R U P I 1
H33B H 0.554883 -0.144705 0.248899 0.229 Uiso 0.548(10) 1 d R U P I 1
H33C H 0.534633 -0.083475 0.229279 0.229 Uiso 0.548(10) 1 d R U P I 1
C34 C 0.6032(3) -0.1022(8) 0.2522(5) 0.132(5) Uani 0.548(10) 1 d D U P I 1
H34A H 0.615743 -0.083169 0.245680 0.198 Uiso 0.548(10) 1 d R U P I 1
H34B H 0.605863 -0.150349 0.254310 0.198 Uiso 0.548(10) 1 d R U P I 1
H34C H 0.608153 -0.083059 0.272290 0.198 Uiso 0.548(10) 1 d R U P I 1
C35 C 0.5588(4) -0.1362(7) 0.2009(4) 0.128(5) Uani 0.548(10) 1 d D U P I 1
H35A H 0.538417 -0.123950 0.187054 0.192 Uiso 0.548(10) 1 d R U P I 1
H35B H 0.560127 -0.180930 0.209114 0.192 Uiso 0.548(10) 1 d R U P I 1
H35C H 0.568517 -0.135330 0.189104 0.192 Uiso 0.548(10) 1 d R U P I 1
C38 C 0.6345(3) 0.7155(5) 0.2912(4) 0.150(5) Uani 0.718(10) 1 d D U P J 1
H38A H 0.633357 0.762526 0.285628 0.224 Uiso 0.718(10) 1 d R U P J 1
H38B H 0.639356 0.689176 0.278248 0.224 Uiso 0.718(10) 1 d R U P J 1
H38C H 0.649507 0.709496 0.313228 0.224 Uiso 0.718(10) 1 d R U P J 1
C40 C 0.5975(4) 0.7409(7) 0.3031(4) 0.159(5) Uani 0.718(10) 1 d D U P J 1
H40A H 0.609035 0.731711 0.325599 0.238 Uiso 0.718(10) 1 d R U P J 1
H40B H 0.576865 0.734731 0.295449 0.238 Uiso 0.718(10) 1 d R U P J 1
H40C H 0.600795 0.786721 0.299339 0.238 Uiso 0.718(10) 1 d R U P J 1
C41 C 0.5825(3) 0.6899(6) 0.2523(3) 0.143(5) Uani 0.718(10) 1 d D U P J 1
H41A H 0.579597 0.734788 0.243718 0.214 Uiso 0.718(10) 1 d R U P J 1
H41B H 0.564267 0.673098 0.249158 0.214 Uiso 0.718(10) 1 d R U P J 1
H41C H 0.589077 0.660728 0.241698 0.214 Uiso 0.718(10) 1 d R U P J 1
C50 C 0.4612(5) 0.5818(13) -0.0021(6) 0.228(7) Uani 0.639(11) 1 d D U P C 1
H50A H 0.476746 0.596576 0.018631 0.342 Uiso 0.639(11) 1 d R U P C 1
H50B H 0.453826 0.619876 -0.016349 0.342 Uiso 0.639(11) 1 d R U P C 1
H50C H 0.468786 0.548446 -0.010049 0.342 Uiso 0.639(11) 1 d R U P C 1
C52 C 0.4383(3) 0.2264(10) -0.0744(3) 0.158(5) Uani 0.715(10) 1 d D U P D 1
H52A H 0.442927 0.272772 -0.075819 0.236 Uiso 0.715(10) 1 d R U P D 1
H52B H 0.429287 0.205692 -0.095079 0.236 Uiso 0.715(10) 1 d R U P D 1
H52C H 0.456198 0.202582 -0.059749 0.236 Uiso 0.715(10) 1 d R U P D 1
C54 C 0.4230(5) 0.6090(10) 0.0108(5) 0.206(7) Uani 0.639(11) 1 d D U P C 1
H54A H 0.403056 0.592666 0.000450 0.309 Uiso 0.639(11) 1 d R U P C 1
H54B H 0.423056 0.654116 0.003620 0.309 Uiso 0.639(11) 1 d R U P C 1
H54C H 0.431586 0.609376 0.033490 0.309 Uiso 0.639(11) 1 d R U P C 1
C56 C 0.3955(4) 0.2866(10) -0.0763(4) 0.172(5) Uani 0.715(10) 1 d D U P D 1
H56A H 0.383845 0.284215 -0.066701 0.258 Uiso 0.715(10) 1 d R U P D 1
H56B H 0.382845 0.281785 -0.098941 0.258 Uiso 0.715(10) 1 d R U P D 1
H56C H 0.405425 0.329615 -0.071391 0.258 Uiso 0.715(10) 1 d R U P D 1
C58 C 0.4631(3) -0.1283(6) 0.0610(3) 0.178(5) Uani 0.837(11) 1 d D U P K 1
H58A H 0.454755 -0.117631 0.073590 0.267 Uiso 0.837(11) 1 d R U P K 1
H58B H 0.466805 -0.176111 0.062080 0.267 Uiso 0.837(11) 1 d R U P K 1
H58C H 0.449485 -0.115421 0.039280 0.267 Uiso 0.837(11) 1 d R U P K 1
C60 C 0.5014(3) -0.0838(6) 0.0523(3) 0.169(5) Uani 0.837(11) 1 d D U P K 1
H60A H 0.487959 -0.054415 0.035276 0.254 Uiso 0.837(11) 1 d R U P K 1
H60B H 0.501979 -0.126995 0.043776 0.254 Uiso 0.837(11) 1 d R U P K 1
H60C H 0.520839 -0.064145 0.063386 0.254 Uiso 0.837(11) 1 d R U P K 1
C66 C 0.5145(3) -0.1312(8) 0.1044(4) 0.169(5) Uani 0.837(11) 1 d D U P K 1
H66A H 0.532449 -0.105308 0.115258 0.254 Uiso 0.837(11) 1 d R U P K 1
H66B H 0.518130 -0.173818 0.097888 0.254 Uiso 0.837(11) 1 d R U P K 1
H66C H 0.507540 -0.138878 0.118588 0.254 Uiso 0.837(11) 1 d R U P K 1
F2 F 0.5838(6) 0.4160(13) 0.1069(6) 0.231(9) Uani 0.354(16) 1 d D U P B 2
F4 F 0.5804(6) 0.3112(14) 0.0824(7) 0.184(6) Uani 0.354(16) 1 d D U P B 2
F6 F 0.5463(5) 0.3637(19) 0.0591(5) 0.195(7) Uani 0.354(16) 1 d D U P B 2
C81 C 0.6575(12) 0.0057(16) 0.5025(11) 0.167(8) Uani 0.231(10) 1 d D U P E 2
H81A H 0.637965 0.018477 0.496955 0.250 Uiso 0.231(10) 1 d R U P E 2
H81B H 0.665655 -0.025893 0.519885 0.250 Uiso 0.231(10) 1 d R U P E 2
H81C H 0.656626 -0.014933 0.484465 0.250 Uiso 0.231(10) 1 d R U P E 2
C73 C 0.4449(8) 0.535(2) -0.0220(8) 0.225(9) Uani 0.361(11) 1 d D U P C 2
H73A H 0.464536 0.530812 -0.018021 0.337 Uiso 0.361(11) 1 d R U P C 2
H73B H 0.433096 0.562042 -0.040881 0.337 Uiso 0.361(11) 1 d R U P C 2
H73C H 0.436176 0.491352 -0.024981 0.337 Uiso 0.361(11) 1 d R U P C 2
C74 C 0.4065(4) 0.5331(19) -0.0181(8) 0.203(8) Uani 0.361(11) 1 d D U P C 2
H74A H 0.399976 0.568260 -0.009811 0.305 Uiso 0.361(11) 1 d R U P C 2
H74B H 0.402086 0.489710 -0.012761 0.305 Uiso 0.361(11) 1 d R U P C 2
H74C H 0.396366 0.537280 -0.040871 0.305 Uiso 0.361(11) 1 d R U P C 2
C15 C 0.3872(6) 0.232(3) -0.0807(10) 0.179(8) Uani 0.285(10) 1 d D U P D 2
H15A H 0.382688 0.184418 -0.083500 0.269 Uiso 0.285(10) 1 d R U P D 2
H15B H 0.378688 0.253158 -0.101220 0.269 Uiso 0.285(10) 1 d R U P D 2
H15C H 0.379128 0.252048 -0.069250 0.269 Uiso 0.285(10) 1 d R U P D 2
C9 C 0.5865(5) -0.0813(9) 0.2634(4) 0.142(6) Uani 0.452(10) 1 d D U P I 2
H9A H 0.601223 -0.046353 0.271284 0.213 Uiso 0.452(10) 1 d R U P I 2
H9B H 0.595684 -0.123823 0.272794 0.213 Uiso 0.452(10) 1 d R U P I 2
H9C H 0.572043 -0.070703 0.268744 0.213 Uiso 0.452(10) 1 d R U P I 2
C8 C 0.7084(6) 0.054(3) 0.5301(13) 0.168(9) Uani 0.231(10) 1 d D U P E 2
H8A H 0.708960 0.024029 0.515241 0.252 Uiso 0.231(10) 1 d R U P E 2
H8B H 0.715030 0.031019 0.549781 0.252 Uiso 0.231(10) 1 d R U P E 2
H8C H 0.721160 0.092279 0.533921 0.252 Uiso 0.231(10) 1 d R U P E 2
C65 C 0.4664(6) 0.7135(11) 0.1200(5) 0.193(7) Uani 0.474(10) 1 d D U P G 2
H65A H 0.487505 0.713171 0.130121 0.290 Uiso 0.474(10) 1 d R U P G 2
H65B H 0.457435 0.693341 0.099281 0.290 Uiso 0.474(10) 1 d R U P G 2
H65C H 0.459585 0.759281 0.118021 0.290 Uiso 0.474(10) 1 d R U P G 2
C19 C 0.5603(5) -0.0901(9) 0.3805(5) 0.139(5) Uani 0.510(10) 1 d D U P H 2
H19A H 0.577807 -0.088955 0.401499 0.208 Uiso 0.510(10) 1 d R U P H 2
H19B H 0.550507 -0.132775 0.377159 0.208 Uiso 0.510(10) 1 d R U P H 2
H19C H 0.547287 -0.054105 0.378309 0.208 Uiso 0.510(10) 1 d R U P H 2
C5 C 0.4468(4) 0.6839(10) 0.1532(6) 0.133(5) Uani 0.474(10) 1 d D U P G 2
H5A H 0.433461 0.656511 0.135196 0.199 Uiso 0.474(10) 1 d R U P G 2
H5B H 0.439121 0.729111 0.150156 0.199 Uiso 0.474(10) 1 d R U P G 2
H5C H 0.448841 0.665101 0.172166 0.199 Uiso 0.474(10) 1 d R U P G 2
C3 C 0.4951(4) 0.7374(9) 0.1703(5) 0.148(6) Uani 0.474(10) 1 d D U P G 2
H3A H 0.498707 0.713480 0.188872 0.222 Uiso 0.474(10) 1 d R U P G 2
H3B H 0.513528 0.743970 0.171392 0.222 Uiso 0.474(10) 1 d R U P G 2
H3C H 0.486447 0.780649 0.169252 0.222 Uiso 0.474(10) 1 d R U P G 2
C63 C 0.6722(10) 0.1233(16) 0.5363(9) 0.163(8) Uani 0.231(10) 1 d D U P E 2
H63A H 0.691715 0.134271 0.553833 0.245 Uiso 0.231(10) 1 d R U P E 2
H63B H 0.660655 0.105661 0.544443 0.245 Uiso 0.231(10) 1 d R U P E 2
H63C H 0.662925 0.163411 0.524073 0.245 Uiso 0.231(10) 1 d R U P E 2
C25 C 0.5744(4) 0.7055(15) 0.2728(9) 0.146(8) Uani 0.282(10) 1 d D U P J 2
H25A H 0.568978 0.692578 0.287761 0.220 Uiso 0.282(10) 1 d R U P J 2
H25B H 0.562428 0.681258 0.253241 0.220 Uiso 0.282(10) 1 d R U P J 2
H25C H 0.571378 0.753308 0.268841 0.220 Uiso 0.282(10) 1 d R U P J 2
C26 C 0.5925(4) -0.1319(7) 0.3590(6) 0.127(5) Uani 0.510(10) 1 d D U P H 2
H26A H 0.598681 -0.120997 0.344439 0.191 Uiso 0.510(10) 1 d R U P H 2
H26B H 0.583731 -0.176177 0.354189 0.191 Uiso 0.510(10) 1 d R U P H 2
H26C H 0.609321 -0.131137 0.380419 0.191 Uiso 0.510(10) 1 d R U P H 2
C28 C 0.5431(4) -0.0832(8) 0.3247(4) 0.142(6) Uani 0.510(10) 1 d D U P H 2
H28A H 0.533047 -0.040958 0.321337 0.213 Uiso 0.510(10) 1 d R U P H 2
H28B H 0.530557 -0.119678 0.323247 0.213 Uiso 0.510(10) 1 d R U P H 2
H28C H 0.548027 -0.088988 0.308707 0.213 Uiso 0.510(10) 1 d R U P H 2
C32 C 0.5470(5) -0.1304(10) 0.2137(7) 0.156(7) Uani 0.452(10) 1 d D U P I 2
H32A H 0.531908 -0.109656 0.215909 0.234 Uiso 0.452(10) 1 d R U P I 2
H32B H 0.551958 -0.173856 0.223959 0.234 Uiso 0.452(10) 1 d R U P I 2
H32C H 0.539858 -0.136046 0.191459 0.234 Uiso 0.452(10) 1 d R U P I 2
C36 C 0.5996(4) -0.1095(8) 0.2272(6) 0.127(6) Uani 0.452(10) 1 d D U P I 2
H36A H 0.593957 -0.117529 0.205574 0.191 Uiso 0.452(10) 1 d R U P I 2
H36B H 0.607617 -0.150249 0.239404 0.191 Uiso 0.452(10) 1 d R U P I 2
H36C H 0.614257 -0.074329 0.236214 0.191 Uiso 0.452(10) 1 d R U P I 2
C39 C 0.6157(8) 0.7405(17) 0.3134(7) 0.153(8) Uani 0.282(10) 1 d D U P J 2
H39A H 0.636808 0.744581 0.324554 0.230 Uiso 0.282(10) 1 d R U P J 2
H39B H 0.610078 0.722701 0.327544 0.230 Uiso 0.282(10) 1 d R U P J 2
H39C H 0.606778 0.784161 0.305834 0.230 Uiso 0.282(10) 1 d R U P J 2
C42 C 0.6106(10) 0.7027(15) 0.2602(8) 0.140(7) Uani 0.282(10) 1 d D U P J 2
H42A H 0.619544 0.746444 0.262987 0.209 Uiso 0.282(10) 1 d R U P J 2
H42B H 0.592754 0.700334 0.239557 0.209 Uiso 0.282(10) 1 d R U P J 2
H42C H 0.624104 0.668304 0.261927 0.209 Uiso 0.282(10) 1 d R U P J 2
C44 C 0.6762(11) 0.725(2) 0.4655(7) 0.139(8) Uani 0.199(10) 1 d D U P F 2
H44A H 0.665275 0.716566 0.475574 0.208 Uiso 0.199(10) 1 d R U P F 2
H44B H 0.680825 0.772356 0.466984 0.208 Uiso 0.199(10) 1 d R U P F 2
H44C H 0.694235 0.699247 0.476094 0.208 Uiso 0.199(10) 1 d R U P F 2
C46 C 0.6812(10) 0.697(2) 0.4260(15) 0.155(8) Uani 0.199(10) 1 d D U P F 2
H46A H 0.694591 0.661388 0.438383 0.232 Uiso 0.199(10) 1 d R U P F 2
H46B H 0.691451 0.739698 0.432333 0.232 Uiso 0.199(10) 1 d R U P F 2
H46C H 0.673681 0.689418 0.403803 0.232 Uiso 0.199(10) 1 d R U P F 2
C47 C 0.6346(9) 0.7522(19) 0.4170(15) 0.155(9) Uani 0.199(10) 1 d D U P F 2
H47A H 0.618290 0.764188 0.419122 0.233 Uiso 0.199(10) 1 d R U P F 2
H47B H 0.627320 0.732988 0.396312 0.233 Uiso 0.199(10) 1 d R U P F 2
H47C H 0.646070 0.791968 0.419532 0.233 Uiso 0.199(10) 1 d R U P F 2
C51 C 0.4226(11) 0.3030(13) -0.0663(10) 0.196(8) Uani 0.285(10) 1 d D U P D 2
H51A H 0.408926 0.319391 -0.060696 0.293 Uiso 0.285(10) 1 d R U P D 2
H51B H 0.414606 0.310671 -0.088526 0.293 Uiso 0.285(10) 1 d R U P D 2
H51C H 0.441086 0.326381 -0.053926 0.293 Uiso 0.285(10) 1 d R U P D 2
C53 C 0.4284(9) 0.1694(18) -0.0762(9) 0.165(8) Uani 0.285(10) 1 d D U P D 2
H53A H 0.449610 0.171192 -0.064468 0.247 Uiso 0.285(10) 1 d R U P D 2
H53B H 0.420740 0.177752 -0.098358 0.247 Uiso 0.285(10) 1 d R U P D 2
H53C H 0.422150 0.125432 -0.073768 0.247 Uiso 0.285(10) 1 d R U P D 2
C55 C 0.4543(9) 0.6197(15) 0.0184(9) 0.227(9) Uani 0.361(11) 1 d D U P C 2
H55A H 0.450993 0.613031 0.035487 0.341 Uiso 0.361(11) 1 d R U P C 2
H55B H 0.439053 0.648501 0.002497 0.341 Uiso 0.361(11) 1 d R U P C 2
H55C H 0.473233 0.640601 0.026457 0.341 Uiso 0.361(11) 1 d R U P C 2
C61 C 0.4795(12) -0.088(3) 0.0412(4) 0.168(9) Uani 0.163(11) 1 d D U P K 2
H61A H 0.462070 -0.084781 0.042292 0.252 Uiso 0.163(11) 1 d R U P K 2
H61B H 0.481080 -0.133321 0.035062 0.252 Uiso 0.163(11) 1 d R U P K 2
H61C H 0.478040 -0.056641 0.025612 0.252 Uiso 0.163(11) 1 d R U P K 2
C1 C 0.5218(6) -0.0679(19) 0.0835(14) 0.174(9) Uani 0.163(11) 1 d D U P K 2
H1A H 0.526784 -0.025965 0.095022 0.260 Uiso 0.163(11) 1 d R U P K 2
H1B H 0.524624 -0.063545 0.065922 0.260 Uiso 0.163(11) 1 d R U P K 2
H1C H 0.534384 -0.103245 0.097462 0.260 Uiso 0.163(11) 1 d R U P K 2
C67 C 0.5017(18) -0.138(4) 0.1041(15) 0.165(11) Uani 0.163(11) 1 d D U P K 2
H67A H 0.500982 -0.110270 0.119625 0.247 Uiso 0.163(11) 1 d R U P K 2
H67B H 0.520082 -0.162280 0.114125 0.247 Uiso 0.163(11) 1 d R U P K 2
H67C H 0.485552 -0.169720 0.095255 0.247 Uiso 0.163(11) 1 d R U P K 2
N04Z N 0.7528(2) 0.4152(5) 0.2748(3) 0.210(5) Uani 1 1 d . . . . .
C04I C 0.71089(15) 0.3405(4) 0.2695(2) 0.122(3) Uani 1 1 d . U . . .
H04I H 0.706065 0.307154 0.253374 0.184 Uiso 1 1 d R U . . .
H04J H 0.693885 0.368304 0.263314 0.184 Uiso 1 1 d R U . . .
H04K H 0.716745 0.318144 0.289284 0.184 Uiso 1 1 d R U . . .
C04X C 0.7341(2) 0.3817(5) 0.2726(2) 0.138(3) Uani 1 1 d . U . . .
N58 N 0.6631(4) -0.0482(9) 0.4173(5) 0.315(8) Uani 1 1 d . U . . .
C57 C 0.6738(5) 0.0050(12) 0.4209(5) 0.264(8) Uani 1 1 d . U . . .
C59 C 0.6857(2) 0.0722(6) 0.4256(3) 0.199(5) Uani 1 1 d . U . . .
H59A H 0.683215 0.087626 0.405966 0.298 Uiso 1 1 d R U . . .
H59B H 0.706435 0.071406 0.441836 0.298 Uiso 1 1 d R U . . .
H59C H 0.675605 0.102306 0.431966 0.298 Uiso 1 1 d R U . . .
C17 C 0.6328(5) 0.7266(9) 0.2110(5) 0.169(7) Uani 0.593(19) 1 d D U P A 2
H17A H 0.629506 0.773624 0.205172 0.253 Uiso 0.593(19) 1 d R U P A 2
H17B H 0.653526 0.719294 0.226122 0.253 Uiso 0.593(19) 1 d R U P A 2
H17C H 0.621716 0.714074 0.220432 0.253 Uiso 0.593(19) 1 d R U P A 2
C23 C 0.6240(4) 0.6995(8) 0.1601(5) 0.131(5) Uani 0.593(19) 1 d D U P A 2
H23A H 0.621984 0.743810 0.151154 0.196 Uiso 0.593(19) 1 d R U P A 2
H23B H 0.618814 0.665950 0.143894 0.196 Uiso 0.593(19) 1 d R U P A 2
H23C H 0.644184 0.692780 0.177164 0.196 Uiso 0.593(19) 1 d R U P A 2
C22 C 0.5801(3) 0.7249(10) 0.1557(6) 0.134(6) Uani 0.593(19) 1 d D U P A 2
H22A H 0.566317 0.722581 0.162576 0.201 Uiso 0.593(19) 1 d R U P A 2
H22B H 0.573847 0.694941 0.137966 0.201 Uiso 0.593(19) 1 d R U P A 2
H22C H 0.580827 0.770441 0.149336 0.201 Uiso 0.593(19) 1 d R U P A 2
C84 C 0.7089(2) 0.3454(6) 0.5893(3) 0.169(4) Uani 1 1 d . U . . .
H84A H 0.688627 0.334477 0.581626 0.254 Uiso 1 1 d R U . . .
H84B H 0.717597 0.309667 0.583776 0.254 Uiso 1 1 d R U . . .
H84C H 0.719617 0.350627 0.612006 0.254 Uiso 1 1 d R U . . .
C72 C 0.7034(2) 0.4655(6) 0.5870(3) 0.178(4) Uani 1 1 d . U . . .
H72A H 0.708740 0.505399 0.580123 0.268 Uiso 1 1 d R U . . .
H72B H 0.682620 0.466939 0.579353 0.268 Uiso 1 1 d R U . . .
H72C H 0.714590 0.463499 0.609833 0.268 Uiso 1 1 d R U . . .
C70 C 0.74526(19) 0.4153(6) 0.5878(3) 0.180(4) Uani 1 1 d . U . . .
H70A H 0.751424 0.377039 0.580676 0.270 Uiso 1 1 d R U . . .
H70B H 0.747884 0.456009 0.578956 0.270 Uiso 1 1 d R U . . .
H70C H 0.756984 0.417619 0.610616 0.270 Uiso 1 1 d R U . . .
C85 C 0.7619(2) 0.5579(5) 0.3298(3) 0.163(4) Uani 1 1 d . U . . .
H85A H 0.767170 0.547289 0.351149 0.245 Uiso 1 1 calc R U . . .
H85B H 0.771307 0.599367 0.329891 0.245 Uiso 1 1 calc R U . . .
H85C H 0.768255 0.521942 0.321750 0.245 Uiso 1 1 calc R U . . .
C78 C 0.7181(2) 0.5733(5) 0.2763(3) 0.160(4) Uani 1 1 d . U . . .
H78A H 0.720753 0.531897 0.267957 0.240 Uiso 1 1 calc R U . . .
H78B H 0.728381 0.609302 0.273148 0.240 Uiso 1 1 calc R U . . .
H78C H 0.697373 0.583912 0.265446 0.240 Uiso 1 1 calc R U . . .
C79 C 0.7213(3) 0.6283(6) 0.3208(3) 0.205(5) Uani 1 1 d . U . . .
H79A H 0.700253 0.634349 0.308503 0.307 Uiso 1 1 calc R U . . .
H79B H 0.730735 0.667289 0.318378 0.307 Uiso 1 1 calc R U . . .
H79C H 0.727857 0.623025 0.342913 0.307 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 Ti02 3.1359(16) . ?
Ti01 O00A 2.105(4) 2_655 ?
Ti01 O00B 1.882(4) . ?
Ti01 O00F 1.816(4) . ?
Ti01 O00H 2.117(4) . ?
Ti01 O00M 1.782(4) . ?
Ti01 O009 2.093(4) 2_655 ?
Ti02 Ti05 3.0704(14) . ?
Ti02 O00B 2.014(3) . ?
Ti02 O00G 1.891(4) . ?
Ti02 O00H 1.991(4) . ?
Ti02 O00I 2.043(4) . ?
Ti02 O00R 1.765(4) . ?
Ti02 O00W 2.042(4) . ?
Ti03 Ti05 3.2283(17) . ?
Ti03 O00E 2.117(4) . ?
Ti03 O00G 1.876(4) . ?
Ti03 O00K 2.124(4) . ?
Ti03 O00N 2.082(4) . ?
Ti03 O00Q 1.810(4) . ?
Ti03 O00T 1.791(4) . ?
Ti04 Ti07 3.2228(19) . ?
Ti04 O00D 2.114(4) . ?
Ti04 O00J 2.083(4) . ?
Ti04 O00V 1.885(4) . ?
Ti04 O00Y 1.832(4) . ?
Ti04 O00Z 2.110(4) . ?
Ti04 O010 1.782(4) . ?
Ti05 O00B 1.967(4) . ?
Ti05 O00G 2.113(4) . ?
Ti05 O00K 1.979(4) . ?
Ti05 O00O 2.209(4) . ?
Ti05 O00P 1.856(4) . ?
Ti05 O2 1.739(4) . ?
Ti06 Ti08 3.134(2) . ?
Ti06 O00C 2.081(4) . ?
Ti06 O00S 2.116(4) . ?
Ti06 O00U 1.891(4) . ?
Ti06 O00X 1.841(5) . ?
Ti06 O01E 1.732(5) . ?
Ti06 O012 2.108(5) . ?
Ti07 Ti08 3.0500(17) . ?
Ti07 O00L 1.839(4) . ?
Ti07 O00U 1.948(4) . ?
Ti07 O00V 2.106(4) . ?
Ti07 O00Z 1.982(4) . ?
Ti07 O1 1.774(5) . ?
Ti07 O01A 2.205(6) . ?
Ti08 O00U 2.000(4) . ?
Ti08 O00V 1.878(4) . ?
Ti08 O01M 1.967(6) . ?
Ti08 O012 1.980(5) . ?
Ti08 O014 2.055(5) . ?
Ti08 O018 1.726(5) . ?
F011 C03F 1.292(8) . ?
F015 C03F 1.333(9) . ?
F016 C03F 1.331(9) . ?
O00A C01G 1.270(7) . ?
O00C C01B 1.238(7) . ?
O00D C01I 1.272(8) . ?
O00E C01I 1.228(7) . ?
O00F C026 1.395(7) . ?
O00H C01R 1.407(7) . ?
O00I H00A 0.9098 . ?
O00I H00B 0.9082 . ?
O00J C01C 1.235(8) . ?
O00K C02T 1.408(7) . ?
O00L C01K 1.384(6) . ?
O00M C01O 1.360(8) . ?
O00N C01C 1.269(8) . ?
O00O C021 1.257(8) . ?
O00P C022 1.387(7) . ?
O00Q C01J 1.375(6) . ?
O00R C01F 1.359(7) . ?
O00S C01G 1.252(7) . ?
O00T C01L 1.376(7) . ?
O00W C021 1.224(7) . ?
O00X C033 1.384(8) . ?
O00Y C03B 1.355(7) . ?
O00Z C02B 1.403(7) . ?
O1 C68 1.519(9) . ?
O01A C04L 1.263(11) . ?
O01E C93 1.315(7) . ?
O01M C04L 1.334(12) . ?
O2 C12 1.523(10) . ?
O009 C01B 1.239(7) . ?
O010 C02R 1.363(7) . ?
O012 C041 1.426(9) . ?
O014 H01A 0.9000 . ?
O014 H01B 0.9032 . ?
O018 C02Y 1.352(8) . ?
C71 C45 1.552(9) . ?
C71 C24 1.502(9) . ?
C71 C50 1.504(17) . ?
C71 C54 1.562(19) . ?
C71 C73 1.505(10) . ?
C71 C74 1.507(9) . ?
C71 C55 1.57(2) . ?
C01B C01G 1.497(9) . ?
C01C C01I 1.554(8) . ?
C01F C01N 1.419(9) . ?
C01F C02C 1.372(9) . ?
C01H C01J 1.362(8) . ?
C01H C01U 1.416(8) . ?
C01H C01V 1.491(7) . ?
C01J C01Q 1.412(8) . ?
C01K C01P 1.391(8) . ?
C01K C01X 1.390(8) . ?
C01L C02G 1.353(9) . ?
C01L C023 1.377(9) . ?
C01N C01T 1.493(9) . ?
C01N C02D 1.397(8) . ?
C01O C01S 1.402(9) . ?
C01O C02V 1.366(9) . ?
C01P C02M 1.523(8) . ?
C01P C020 1.350(8) . ?
C01Q C01W 1.355(8) . ?
C01Q C029 1.558(9) . ?
C01R C01Y 1.387(9) . ?
C01R C025 1.421(8) . ?
C01S C03I 1.398(10) . ?
C01S C024 1.498(10) . ?
C01T H01C 0.9900 . ?
C01T H01D 0.9900 . ?
C01T C025 1.519(9) . ?
C01U H01U 0.9500 . ?
C01U C02A 1.420(8) . ?
C01V H01E 0.9900 . ?
C01V H01F 0.9900 . ?
C01V C02C 1.529(8) . ?
C01W H01W 0.9500 . ?
C01W C02A 1.388(9) . ?
C01X C02J 1.514(8) . ?
C01X C02K 1.402(8) . ?
C01Y C03A 1.340(9) . ?
C01Y C024 1.537(9) . ?
C01Z C02E 1.484(9) . ?
C01Z C026 1.369(10) . ?
C01Z C037 1.390(9) . ?
C02A C03M 1.518(9) . ?
C02B C02Q 1.418(9) . ?
C02B C027 1.379(9) . ?
C02C C02S 1.405(8) . ?
C02D H02D 0.9500 . ?
C02D C02H 1.363(9) . ?
C02E H02A 0.9900 . ?
C02E H02B 0.9900 . ?
C02E C028 1.527(9) . ?
C02G C03D 1.513(10) . ?
C02G C039 1.437(10) . ?
C02H C02S 1.387(9) . ?
C02H C31 1.548(10) . ?
C02I C02L 1.508(10) . ?
C02I C026 1.410(10) . ?
C02I C042 1.396(10) . ?
C02J H02C 0.9900 . ?
C02J H02E 0.9900 . ?
C02J C031 1.516(9) . ?
C02K H02K 0.9500 . ?
C02K C02U 1.398(9) . ?
C02L H02F 0.9900 . ?
C02L H02G 0.9900 . ?
C02L C02V 1.504(9) . ?
C02M H02H 0.9900 . ?
C02M H02I 0.9900 . ?
C02M C027 1.525(9) . ?
C02N C02T 1.403(9) . ?
C02N C02W 1.499(9) . ?
C02N C03P 1.412(9) . ?
C02O H02J 0.9900 . ?
C02O H02L 0.9900 . ?
C02O C02P 1.513(10) . ?
C02O C02Q 1.514(10) . ?
C02P C02R 1.368(10) . ?
C02P C03K 1.431(10) . ?
C02Q C038 1.402(9) . ?
C02R C03J 1.349(10) . ?
C02S H02S 0.9500 . ?
C02T C03Q 1.409(9) . ?
C02U C020 1.407(9) . ?
C02U C37 1.519(10) . ?
C02V C03W 1.414(10) . ?
C02W H02M 0.9900 . ?
C02W H02N 0.9900 . ?
C02W C032 1.518(9) . ?
C02X C02Y 1.365(11) . ?
C02X C02Z 1.498(10) . ?
C02X C04T 1.379(10) . ?
C02Y C03Z 1.407(10) . ?
C02Z H02O 0.9900 . ?
C02Z H02P 0.9900 . ?
C02Z C03H 1.533(9) . ?
C03A H03A 0.9500 . ?
C03A C040 1.402(10) . ?
C03B C03H 1.393(9) . ?
C03B C035 1.409(8) . ?
C03C C03E 1.368(11) . ?
C03C C03P 1.389(11) . ?
C03C C101 1.628(11) . ?
C03D H03B 0.9900 . ?
C03D H03C 0.9900 . ?
C03D C03Q 1.522(10) . ?
C03E H03E 0.9500 . ?
C03E C03Q 1.380(9) . ?
C03F C021 1.520(10) . ?
C03G H03G 0.9500 . ?
C03G C03L 1.400(11) . ?
C03G C032 1.371(9) . ?
C03H C044 1.392(9) . ?
C03I H03I 0.9500 . ?
C03I C043 1.347(10) . ?
C03J C03U 1.434(10) . ?
C03J C03Y 1.475(11) . ?
C03K H03K 0.9500 . ?
C03K C03S 1.390(11) . ?
C03L C03R 1.360(10) . ?
C03L C43 1.548(11) . ?
C03M C05F 1.575(12) . ?
C03M C053 1.496(11) . ?
C03M C057 1.468(11) . ?
C03N C04O 1.553(10) . ?
C03N C036 1.396(10) . ?
C03N C038 1.377(10) . ?
C03P H03P 0.9500 . ?
C03R H03R 0.9500 . ?
C03R C028 1.417(9) . ?
C03S C03U 1.355(11) . ?
C03S C04Y 1.572(12) . ?
C03T H03T 0.9500 . ?
C03T C025 1.382(9) . ?
C03T C040 1.364(10) . ?
C03U H03U 0.9500 . ?
C03V H03V 0.9500 . ?
C03V C2 1.403(11) . ?
C03V C031 1.389(9) . ?
C03W H03W 0.9500 . ?
C03W C043 1.362(10) . ?
C03X C04V 1.408(11) . ?
C03X C033 1.385(11) . ?
C03X C046 1.560(11) . ?
C03Y H03D 0.9900 . ?
C03Y H03F 0.9900 . ?
C03Y C035 1.541(9) . ?
C03Z C04A 1.519(11) . ?
C03Z C04N 1.436(10) . ?
C04A H04A 0.9900 . ?
C04A H04B 0.9900 . ?
C04A C04P 1.428(11) . ?
C04E H04E 0.9500 . ?
C04E C035 1.391(9) . ?
C04E C047 1.378(10) . ?
C101 C85 1.504(13) . ?
C101 C78 1.447(13) . ?
C101 C79 1.552(14) . ?
C2 C04V 1.366(12) . ?
C2 C64 1.575(13) . ?
C04K C05I 1.518(12) . ?
C04K C05L 1.486(13) . ?
C04K C05U 1.532(12) . ?
C04K C034 1.579(10) . ?
C04L C05J 1.596(17) . ?
C04N H04N 0.9500 . ?
C04N C05G 1.326(12) . ?
C04O C04W 1.523(11) . ?
C04O C050 1.515(12) . ?
C04O C058 1.606(13) . ?
C04P C05E 1.432(12) . ?
C04P C041 1.338(11) . ?
C04R C05A 1.496(13) . ?
C04R C041 1.413(12) . ?
C04R C065 1.407(8) . ?
C04T H04T 0.9500 . ?
C04T C05G 1.376(11) . ?
C89 C043 1.507(12) . ?
C89 C84 1.534(13) . ?
C89 C72 1.442(12) . ?
C89 C70 1.610(12) . ?
C04V H04V 0.9500 . ?
C04W H04C 0.9799 . ?
C04W H04D 0.9802 . ?
C04W H04F 0.9796 . ?
C04Y C05C 1.539(14) . ?
C04Y C05T 1.458(13) . ?
C04Y C061 1.584(14) . ?
C05A H05A 0.9900 . ?
C05A H05B 0.9900 . ?
C05A C92 1.503(12) . ?
C05C H05C 0.9811 . ?
C05C H05D 0.9790 . ?
C05C H05E 0.9807 . ?
C05E H05F 0.9500 . ?
C05E C45 1.398(15) . ?
C05F H05G 0.9794 . ?
C05F H05H 0.9801 . ?
C05F H05I 0.9795 . ?
C05G C7 1.529(13) . ?
C05I H05J 0.9798 . ?
C05I H05K 0.9798 . ?
C05I H05L 0.9798 . ?
C05J F1 1.442(16) . ?
C05J F3 1.206(16) . ?
C05J F5 1.396(19) . ?
C05J F2 1.50(2) . ?
C05J F4 1.223(19) . ?
C05J F6 1.41(2) . ?
C05L H05M 0.9799 . ?
C05L H05N 0.9811 . ?
C05L H05O 0.9794 . ?
C16 H16A 0.9804 . ?
C16 H16B 0.9801 . ?
C16 H16C 0.9795 . ?
C16 C20 1.493(18) . ?
C21 H21A 0.9799 . ?
C21 H21B 0.9803 . ?
C21 H21C 0.9800 . ?
C21 C20 1.568(18) . ?
C05T H05P 0.9801 . ?
C05T H05Q 0.9795 . ?
C05T H05R 0.9801 . ?
C05U H05S 0.9803 . ?
C05U H05T 0.9804 . ?
C05U H05U 0.9806 . ?
C18 H18A 0.9797 . ?
C18 H18B 0.9795 . ?
C18 H18C 0.9791 . ?
C18 C20 1.487(9) . ?
C76 C90 1.546(9) . ?
C76 C75 1.458(17) . ?
C76 C52 1.479(15) . ?
C76 C56 1.676(18) . ?
C76 C15 1.45(2) . ?
C76 C51 1.67(2) . ?
C76 C53 1.50(2) . ?
C69 H69A 0.9807 . ?
C69 H69B 0.9791 . ?
C69 H69C 0.9799 . ?
C69 C68 1.464(10) . ?
C12 H12 1.0000 . ?
C12 C48 1.506(10) . ?
C12 C49 1.481(10) . ?
C13 C045 1.547(12) . ?
C13 C10 1.519(15) . ?
C13 C11 1.490(14) . ?
C13 C14 1.491(15) . ?
C13 C44 1.46(2) . ?
C13 C46 1.51(2) . ?
C13 C47 1.48(2) . ?
C020 H020 0.9500 . ?
C022 C028 1.351(9) . ?
C022 C032 1.424(9) . ?
C023 C029 1.482(9) . ?
C023 C030 1.431(9) . ?
C7 C6 1.453(16) . ?
C7 C86 1.78(3) . ?
C7 C4 1.523(17) . ?
C7 C65 1.60(2) . ?
C7 C5 1.431(16) . ?
C7 C3 1.508(17) . ?
C024 H02Q 0.9900 . ?
C024 H02R 0.9900 . ?
C027 C036 1.398(8) . ?
C029 H02T 0.9900 . ?
C029 H02U 0.9900 . ?
C030 H030 0.9500 . ?
C030 C034 1.374(10) . ?
C31 C27 1.601(15) . ?
C31 C29 1.484(15) . ?
C31 C30 1.525(15) . ?
C31 C19 1.546(16) . ?
C31 C26 1.517(14) . ?
C31 C28 1.553(15) . ?
C031 C033 1.391(10) . ?
C034 C039 1.311(10) . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C037 C045 1.406(11) . ?
C37 C33 1.552(16) . ?
C37 C34 1.463(14) . ?
C37 C35 1.549(16) . ?
C37 C9 1.503(16) . ?
C37 C32 1.482(17) . ?
C37 C36 1.557(17) . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C040 C83 1.577(12) . ?
C042 H042 0.9500 . ?
C042 C045 1.378(11) . ?
C43 C38 1.510(14) . ?
C43 C40 1.520(15) . ?
C43 C41 1.485(14) . ?
C43 C25 1.49(2) . ?
C43 C39 1.53(2) . ?
C43 C42 1.47(2) . ?
C044 H044 0.9500 . ?
C044 C047 1.380(9) . ?
C45 C065 1.385(16) . ?
C046 H04G 0.9900 . ?
C046 H04H 0.9900 . ?
C046 C94 1.535(10) . ?
C047 C20 1.589(11) . ?
C48 H48A 0.9801 . ?
C48 H48B 0.9803 . ?
C48 H48C 0.9806 . ?
C49 H49A 0.9792 . ?
C49 H49B 0.9801 . ?
C49 H49C 0.9803 . ?
C050 H05V 0.9807 . ?
C050 H05W 0.9794 . ?
C050 H05X 0.9799 . ?
C83 C62 1.466(14) . ?
C83 C80 1.540(14) . ?
C83 C82 1.685(18) . ?
C83 C81 1.54(2) . ?
C83 C8 1.67(2) . ?
C83 C63 1.50(2) . ?
C053 H05Y 0.9798 . ?
C053 H 0.9806 . ?
C053 HA 0.9804 . ?
C20 C17 1.562(17) . ?
C20 C23 1.478(8) . ?
C20 C22 1.549(15) . ?
C057 H05Z 0.9802 . ?
C057 HB 0.9801 . ?
C057 HC 0.9802 . ?
C058 H05 0.9799 . ?
C058 HD 0.9796 . ?
C058 HE 0.9800 . ?
C061 H06A 0.9799 . ?
C061 H06B 0.9809 . ?
C061 H06C 0.9788 . ?
C68 H68 1.0000 . ?
C68 C77 1.519(10) . ?
C77 H77A 0.9798 . ?
C77 H77B 0.9804 . ?
C77 H77C 0.9814 . ?
C64 C58 1.498(13) . ?
C64 C60 1.543(15) . ?
C64 C66 1.551(15) . ?
C64 C61 1.498(10) . ?
C64 C1 1.56(2) . ?
C64 C67 1.55(2) . ?
C065 H065 0.9500 . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C24 H24A 0.9806 . ?
C24 H24B 0.9790 . ?
C24 H24C 0.9798 . ?
C75 H75A 0.9792 . ?
C75 H75B 0.9796 . ?
C75 H75C 0.9803 . ?
C62 H62A 0.9802 . ?
C62 H62B 0.9797 . ?
C62 H62C 0.9791 . ?
C80 H80A 0.9799 . ?
C80 H80B 0.9799 . ?
C80 H80C 0.9797 . ?
C10 H10A 0.9819 . ?
C10 H10B 0.9796 . ?
C10 H10C 0.9798 . ?
C11 H11A 0.9795 . ?
C11 H11B 0.9801 . ?
C11 H11C 0.9809 . ?
C14 H14A 0.9790 . ?
C14 H14B 0.9802 . ?
C14 H14C 0.9805 . ?
C82 H82A 0.9802 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9791 . ?
C6 H6A 0.9785 . ?
C6 H6B 0.9801 . ?
C6 H6C 0.9805 . ?
C86 H86A 0.9787 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9803 . ?
C4 H4A 0.9801 . ?
C4 H4B 0.9789 . ?
C4 H4C 0.9804 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9804 . ?
C27 H27C 0.9795 . ?
C29 H29A 0.9801 . ?
C29 H29B 0.9797 . ?
C29 H29C 0.9802 . ?
C30 H30A 0.9814 . ?
C30 H30B 0.9790 . ?
C30 H30C 0.9813 . ?
C33 H33A 0.9789 . ?
C33 H33B 0.9803 . ?
C33 H33C 0.9817 . ?
C34 H34A 0.9811 . ?
C34 H34B 0.9798 . ?
C34 H34C 0.9794 . ?
C35 H35A 0.9797 . ?
C35 H35B 0.9802 . ?
C35 H35C 0.9808 . ?
C38 H38A 0.9802 . ?
C38 H38B 0.9801 . ?
C38 H38C 0.9796 . ?
C40 H40A 0.9809 . ?
C40 H40B 0.9795 . ?
C40 H40C 0.9796 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9797 . ?
C41 H41C 0.9802 . ?
C50 H50A 0.9804 . ?
C50 H50B 0.9802 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9801 . ?
C52 H52B 0.9802 . ?
C52 H52C 0.9802 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9797 . ?
C54 H54C 0.9807 . ?
C56 H56A 0.9811 . ?
C56 H56B 0.9798 . ?
C56 H56C 0.9803 . ?
C58 H58A 0.9797 . ?
C58 H58B 0.9801 . ?
C58 H58C 0.9792 . ?
C60 H60A 0.9799 . ?
C60 H60B 0.9797 . ?
C60 H60C 0.9793 . ?
C66 H66A 0.9798 . ?
C66 H66B 0.9792 . ?
C66 H66C 0.9803 . ?
C81 H81A 0.9791 . ?
C81 H81B 0.9802 . ?
C81 H81C 0.9788 . ?
C73 H73A 0.9795 . ?
C73 H73B 0.9804 . ?
C73 H73C 0.9802 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9807 . ?
C74 H74C 0.9803 . ?
C15 H15A 0.9796 . ?
C15 H15B 0.9812 . ?
C15 H15C 0.9801 . ?
C9 H9A 0.9798 . ?
C9 H9B 0.9803 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9801 . ?
C8 H8C 0.9797 . ?
C65 H65A 0.9805 . ?
C65 H65B 0.9798 . ?
C65 H65C 0.9796 . ?
C19 H19A 0.9807 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9793 . ?
C5 H5A 0.9805 . ?
C5 H5B 0.9802 . ?
C5 H5C 0.9802 . ?
C3 H3A 0.9799 . ?
C3 H3B 0.9795 . ?
C3 H3C 0.9798 . ?
C63 H63A 0.9808 . ?
C63 H63B 0.9797 . ?
C63 H63C 0.9797 . ?
C25 H25A 0.9803 . ?
C25 H25B 0.9798 . ?
C25 H25C 0.9799 . ?
C26 H26A 0.9822 . ?
C26 H26B 0.9796 . ?
C26 H26C 0.9804 . ?
C28 H28A 0.9791 . ?
C28 H28B 0.9806 . ?
C28 H28C 0.9797 . ?
C32 H32A 0.9804 . ?
C32 H32B 0.9805 . ?
C32 H32C 0.9792 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9798 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9805 . ?
C39 H39C 0.9797 . ?
C42 H42A 0.9799 . ?
C42 H42B 0.9797 . ?
C42 H42C 0.9796 . ?
C44 H44A 0.9790 . ?
C44 H44B 0.9799 . ?
C44 H44C 0.9801 . ?
C46 H46A 0.9798 . ?
C46 H46B 0.9805 . ?
C46 H46C 0.9794 . ?
C47 H47A 0.9798 . ?
C47 H47B 0.9802 . ?
C47 H47C 0.9799 . ?
C51 H51A 0.9798 . ?
C51 H51B 0.9796 . ?
C51 H51C 0.9802 . ?
C53 H53A 0.9804 . ?
C53 H53B 0.9802 . ?
C53 H53C 0.9794 . ?
C55 H55A 0.9803 . ?
C55 H55B 0.9797 . ?
C55 H55C 0.9804 . ?
C61 H61A 0.9796 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9804 . ?
C1 H1A 0.9799 . ?
C1 H1B 0.9805 . ?
C1 H1C 0.9800 . ?
C67 H67A 0.9804 . ?
C67 H67B 0.9798 . ?
C67 H67C 0.9802 . ?
N04Z C04X 1.175(10) . ?
C04I H04I 0.9787 . ?
C04I H04J 0.9807 . ?
C04I H04K 0.9812 . ?
C04I C04X 1.451(11) . ?
N58 C57 1.19(2) . ?
C57 C59 1.47(2) . ?
C59 H59A 0.9780 . ?
C59 H59B 0.9799 . ?
C59 H59C 0.9808 . ?
C17 H17A 0.9803 . ?
C17 H17B 0.9795 . ?
C17 H17C 0.9802 . ?
C23 H23A 0.9799 . ?
C23 H23B 0.9798 . ?
C23 H23C 0.9807 . ?
C22 H22A 0.9798 . ?
C22 H22B 0.9798 . ?
C22 H22C 0.9800 . ?
C84 H84A 0.9802 . ?
C84 H84B 0.9798 . ?
C84 H84C 0.9799 . ?
C72 H72A 0.9801 . ?
C72 H72B 0.9803 . ?
C72 H72C 0.9799 . ?
C70 H70A 0.9804 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9801 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00A Ti01 Ti02 116.47(11) 2_655 . ?
O00A Ti01 O00H 82.17(15) 2_655 . ?
O00B Ti01 Ti02 37.87(10) . . ?
O00B Ti01 O00A 154.05(15) . 2_655 ?
O00B Ti01 O00H 74.46(15) . . ?
O00B Ti01 O009 91.69(16) . 2_655 ?
O00F Ti01 Ti02 139.91(15) . . ?
O00F Ti01 O00A 96.13(17) . 2_655 ?
O00F Ti01 O00B 106.03(17) . . ?
O00F Ti01 O00H 174.31(16) . . ?
O00F Ti01 O009 85.44(16) . 2_655 ?
O00H Ti01 Ti02 38.77(11) . . ?
O00M Ti01 Ti02 110.01(14) . . ?
O00M Ti01 O00A 88.35(18) . 2_655 ?
O00M Ti01 O00B 103.66(18) . . ?
O00M Ti01 O00F 92.64(18) . . ?
O00M Ti01 O00H 92.74(16) . . ?
O00M Ti01 O009 164.44(19) . 2_655 ?
O009 Ti01 Ti02 80.60(11) 2_655 . ?
O009 Ti01 O00A 76.53(16) 2_655 2_655 ?
O009 Ti01 O00H 88.88(14) 2_655 . ?
Ti05 Ti02 Ti01 73.38(4) . . ?
O00B Ti02 Ti01 34.99(11) . . ?
O00B Ti02 Ti05 38.97(10) . . ?
O00B Ti02 O00I 85.75(14) . . ?
O00B Ti02 O00W 99.07(16) . . ?
O00G Ti02 Ti01 115.16(12) . . ?
O00G Ti02 Ti05 42.67(12) . . ?
O00G Ti02 O00B 80.17(15) . . ?
O00G Ti02 O00H 149.69(16) . . ?
O00G Ti02 O00I 90.52(16) . . ?
O00G Ti02 O00W 84.45(16) . . ?
O00H Ti02 Ti01 41.76(11) . . ?
O00H Ti02 Ti05 108.43(11) . . ?
O00H Ti02 O00B 74.60(15) . . ?
O00H Ti02 O00I 103.89(15) . . ?
O00H Ti02 O00W 83.25(16) . . ?
O00I Ti02 Ti01 85.68(11) . . ?
O00I Ti02 Ti05 95.87(11) . . ?
O00R Ti02 Ti01 132.10(14) . . ?
O00R Ti02 Ti05 153.98(15) . . ?
O00R Ti02 O00B 163.84(16) . . ?
O00R Ti02 O00G 111.32(19) . . ?
O00R Ti02 O00H 97.01(18) . . ?
O00R Ti02 O00I 82.90(17) . . ?
O00R Ti02 O00W 93.50(18) . . ?
O00W Ti02 Ti01 101.71(13) . . ?
O00W Ti02 Ti05 84.37(13) . . ?
O00W Ti02 O00I 172.31(18) . . ?
O00E Ti03 Ti05 86.35(12) . . ?
O00E Ti03 O00K 92.00(15) . . ?
O00G Ti03 Ti05 38.52(11) . . ?
O00G Ti03 O00E 86.51(16) . . ?
O00G Ti03 O00K 74.88(15) . . ?
O00G Ti03 O00N 153.53(16) . . ?
O00K Ti03 Ti05 36.54(11) . . ?
O00N Ti03 Ti05 118.47(12) . . ?
O00N Ti03 O00E 77.39(16) . . ?
O00N Ti03 O00K 84.71(17) . . ?
O00Q Ti03 Ti05 141.49(13) . . ?
O00Q Ti03 O00E 87.18(16) . . ?
O00Q Ti03 O00G 103.20(17) . . ?
O00Q Ti03 O00K 177.96(16) . . ?
O00Q Ti03 O00N 96.92(18) . . ?
O00T Ti03 Ti05 102.34(15) . . ?
O00T Ti03 O00E 165.00(19) . . ?
O00T Ti03 O00G 107.93(19) . . ?
O00T Ti03 O00K 88.07(17) . . ?
O00T Ti03 O00N 87.68(18) . . ?
O00T Ti03 O00Q 93.21(17) . . ?
O00D Ti04 Ti07 89.03(11) . . ?
O00J Ti04 Ti07 119.67(13) . . ?
O00J Ti04 O00D 77.25(16) . . ?
O00J Ti04 O00Z 84.84(17) . . ?
O00V Ti04 Ti07 38.54(12) . . ?
O00V Ti04 O00D 88.37(16) . . ?
O00V Ti04 O00J 154.93(17) . . ?
O00V Ti04 O00Z 75.17(16) . . ?
O00Y Ti04 Ti07 140.82(13) . . ?
O00Y Ti04 O00D 87.38(17) . . ?
O00Y Ti04 O00J 97.47(19) . . ?
O00Y Ti04 O00V 102.33(18) . . ?
O00Y Ti04 O00Z 177.47(16) . . ?
O00Z Ti04 Ti07 36.67(10) . . ?
O00Z Ti04 O00D 92.15(15) . . ?
O010 Ti04 Ti07 99.98(17) . . ?
O010 Ti04 O00D 164.01(18) . . ?
O010 Ti04 O00J 86.80(18) . . ?
O010 Ti04 O00V 106.9(2) . . ?
O010 Ti04 O00Y 93.7(2) . . ?
O010 Ti04 O00Z 87.45(19) . . ?
Ti02 Ti05 Ti03 70.69(4) . . ?
O00B Ti05 Ti02 40.10(10) . . ?
O00B Ti05 Ti03 109.57(11) . . ?
O00B Ti05 O00G 76.09(14) . . ?
O00B Ti05 O00K 149.22(16) . . ?
O00B Ti05 O00O 87.15(15) . . ?
O00G Ti05 Ti02 37.35(10) . . ?
O00G Ti05 Ti03 33.57(10) . . ?
O00G Ti05 O00O 78.86(16) . . ?
O00K Ti05 Ti02 109.49(11) . . ?
O00K Ti05 Ti03 39.73(11) . . ?
O00K Ti05 O00G 73.13(14) . . ?
O00K Ti05 O00O 86.42(16) . . ?
O00O Ti05 Ti02 73.16(12) . . ?
O00O Ti05 Ti03 83.19(13) . . ?
O00P Ti05 Ti02 110.78(11) . . ?
O00P Ti05 Ti03 101.14(14) . . ?
O00P Ti05 O00B 93.94(16) . . ?
O00P Ti05 O00G 106.28(16) . . ?
O00P Ti05 O00K 95.13(18) . . ?
O00P Ti05 O00O 174.86(19) . . ?
O2 Ti05 Ti02 138.04(18) . . ?
O2 Ti05 Ti03 138.71(15) . . ?
O2 Ti05 O00B 107.5(2) . . ?
O2 Ti05 O00G 159.45(18) . . ?
O2 Ti05 O00K 101.2(2) . . ?
O2 Ti05 O00O 81.1(2) . . ?
O2 Ti05 O00P 93.8(2) . . ?
O00C Ti06 Ti08 81.17(12) . . ?
O00C Ti06 O00S 77.22(16) . . ?
O00C Ti06 O012 88.19(18) . . ?
O00S Ti06 Ti08 117.31(15) . . ?
O00U Ti06 Ti08 37.55(12) . . ?
O00U Ti06 O00C 91.30(17) . . ?
O00U Ti06 O00S 154.5(2) . . ?
O00U Ti06 O012 74.37(17) . . ?
O00X Ti06 Ti08 138.55(14) . . ?
O00X Ti06 O00C 86.13(17) . . ?
O00X Ti06 O00S 97.72(18) . . ?
O00X Ti06 O00U 104.18(17) . . ?
O00X Ti06 O012 174.1(2) . . ?
O01E Ti06 Ti08 107.3(2) . . ?
O01E Ti06 O00C 165.81(19) . . ?
O01E Ti06 O00S 88.7(2) . . ?
O01E Ti06 O00U 102.4(2) . . ?
O01E Ti06 O00X 94.1(3) . . ?
O01E Ti06 O012 91.8(3) . . ?
O012 Ti06 Ti08 38.47(13) . . ?
O012 Ti06 O00S 82.52(18) . . ?
Ti08 Ti07 Ti04 70.61(4) . . ?
O00L Ti07 Ti04 102.24(14) . . ?
O00L Ti07 Ti08 112.69(12) . . ?
O00L Ti07 O00U 94.51(16) . . ?
O00L Ti07 O00V 106.15(17) . . ?
O00L Ti07 O00Z 94.85(16) . . ?
O00L Ti07 O01A 173.6(2) . . ?
O00U Ti07 Ti04 109.25(14) . . ?
O00U Ti07 Ti08 40.05(13) . . ?
O00U Ti07 O00V 75.37(17) . . ?
O00U Ti07 O00Z 148.68(19) . . ?
O00U Ti07 O01A 86.88(17) . . ?
O00V Ti07 Ti04 33.90(10) . . ?
O00V Ti07 Ti08 37.36(11) . . ?
O00V Ti07 O01A 80.2(2) . . ?
O00Z Ti07 Ti04 39.46(12) . . ?
O00Z Ti07 Ti08 109.19(13) . . ?
O00Z Ti07 O00V 73.32(16) . . ?
O00Z Ti07 O01A 87.10(18) . . ?
O1 Ti07 Ti04 138.68(17) . . ?
O1 Ti07 Ti08 135.16(19) . . ?
O1 Ti07 O00L 95.0(2) . . ?
O1 Ti07 O00U 106.4(2) . . ?
O1 Ti07 O00V 158.7(2) . . ?
O1 Ti07 O00Z 102.4(2) . . ?
O1 Ti07 O01A 78.6(3) . . ?
O01A Ti07 Ti04 83.13(18) . . ?
O01A Ti07 Ti08 72.21(17) . . ?
Ti07 Ti08 Ti06 72.89(4) . . ?
O00U Ti08 Ti06 35.19(11) . . ?
O00U Ti08 Ti07 38.81(10) . . ?
O00U Ti08 O014 83.31(17) . . ?
O00V Ti08 Ti06 114.67(14) . . ?
O00V Ti08 Ti07 42.89(14) . . ?
O00V Ti08 O00U 79.51(17) . . ?
O00V Ti08 O01M 85.76(19) . . ?
O00V Ti08 O012 149.5(2) . . ?
O00V Ti08 O014 89.33(17) . . ?
O01M Ti08 Ti06 106.0(2) . . ?
O01M Ti08 Ti07 88.0(2) . . ?
O01M Ti08 O00U 105.7(3) . . ?
O01M Ti08 O012 85.3(2) . . ?
O01M Ti08 O014 168.7(3) . . ?
O012 Ti08 Ti06 41.48(14) . . ?
O012 Ti08 Ti07 107.67(16) . . ?
O012 Ti08 O00U 75.01(19) . . ?
O012 Ti08 O014 103.87(18) . . ?
O014 Ti08 Ti06 85.31(14) . . ?
O014 Ti08 Ti07 95.30(13) . . ?
O018 Ti08 Ti06 131.51(16) . . ?
O018 Ti08 Ti07 154.12(19) . . ?
O018 Ti08 O00U 160.33(19) . . ?
O018 Ti08 O00V 111.3(2) . . ?
O018 Ti08 O01M 91.8(3) . . ?
O018 Ti08 O012 98.1(2) . . ?
O018 Ti08 O014 80.5(2) . . ?
C01G O00A Ti01 114.6(4) . 2_655 ?
Ti01 O00B Ti02 107.14(16) . . ?
Ti01 O00B Ti05 149.0(2) . . ?
Ti05 O00B Ti02 100.93(16) . . ?
C01B O00C Ti06 115.4(4) . . ?
C01I O00D Ti04 116.0(4) . . ?
C01I O00E Ti03 114.8(4) . . ?
C026 O00F Ti01 131.6(3) . . ?
Ti02 O00G Ti05 99.98(18) . . ?
Ti03 O00G Ti02 150.8(2) . . ?
Ti03 O00G Ti05 107.91(15) . . ?
Ti02 O00H Ti01 99.47(17) . . ?
C01R O00H Ti01 132.1(4) . . ?
C01R O00H Ti02 128.0(3) . . ?
Ti02 O00I H00A 111.5 . . ?
Ti02 O00I H00B 111.5 . . ?
H00A O00I H00B 102.2 . . ?
C01C O00J Ti04 116.1(4) . . ?
Ti05 O00K Ti03 103.73(15) . . ?
C02T O00K Ti03 129.0(4) . . ?
C02T O00K Ti05 127.3(4) . . ?
C01K O00L Ti07 132.9(4) . . ?
C01O O00M Ti01 142.3(4) . . ?
C01C O00N Ti03 116.5(4) . . ?
C021 O00O Ti05 129.2(4) . . ?
C022 O00P Ti05 131.5(4) . . ?
C01J O00Q Ti03 138.8(4) . . ?
C01F O00R Ti02 157.8(4) . . ?
C01G O00S Ti06 113.7(4) . . ?
C01L O00T Ti03 139.2(4) . . ?
Ti06 O00U Ti07 146.2(3) . . ?
Ti06 O00U Ti08 107.26(18) . . ?
Ti07 O00U Ti08 101.14(18) . . ?
Ti04 O00V Ti07 107.56(16) . . ?
Ti08 O00V Ti04 149.2(2) . . ?
Ti08 O00V Ti07 99.7(2) . . ?
C021 O00W Ti02 123.2(4) . . ?
C033 O00X Ti06 130.1(4) . . ?
C03B O00Y Ti04 139.4(5) . . ?
Ti07 O00Z Ti04 103.87(16) . . ?
C02B O00Z Ti04 129.9(4) . . ?
C02B O00Z Ti07 126.2(4) . . ?
C68 O1 Ti07 158.5(10) . . ?
C04L O01A Ti07 129.1(6) . . ?
C93 O01E Ti06 138.6(4) . . ?
C04L O01M Ti08 118.6(6) . . ?
C12 O2 Ti05 151.8(9) . . ?
C01B O009 Ti01 116.5(4) . 2_655 ?
C02R O010 Ti04 142.3(5) . . ?
Ti08 O012 Ti06 100.04(18) . . ?
C041 O012 Ti06 134.2(5) . . ?
C041 O012 Ti08 125.7(5) . . ?
Ti08 O014 H01A 111.1 . . ?
Ti08 O014 H01B 111.3 . . ?
H01A O014 H01B 102.6 . . ?
C02Y O018 Ti08 160.4(4) . . ?
C45 C71 C54 113.6(14) . . ?
C45 C71 C55 111.4(18) . . ?
C24 C71 C45 97.7(14) . . ?
C24 C71 C50 95.7(17) . . ?
C24 C71 C54 125.2(18) . . ?
C50 C71 C45 110.5(14) . . ?
C50 C71 C54 112.0(16) . . ?
C73 C71 C45 103(2) . . ?
C73 C71 C74 93.9(8) . . ?
C73 C71 C55 108(3) . . ?
C74 C71 C45 98.9(17) . . ?
C74 C71 C55 136(2) . . ?
O00C C01B C01G 116.8(6) . . ?
O009 C01B O00C 127.4(6) . . ?
O009 C01B C01G 115.8(6) . . ?
O00J C01C O00N 129.0(6) . . ?
O00J C01C C01I 117.3(7) . . ?
O00N C01C C01I 113.7(7) . . ?
O00R C01F C01N 116.9(6) . . ?
O00R C01F C02C 120.0(6) . . ?
C02C C01F C01N 123.1(6) . . ?
O00A C01G C01B 116.3(6) . . ?
O00S C01G O00A 126.8(7) . . ?
O00S C01G C01B 116.8(6) . . ?
C01J C01H C01U 118.9(5) . . ?
C01J C01H C01V 120.6(5) . . ?
C01U C01H C01V 119.8(5) . . ?
O00D C01I C01C 113.1(7) . . ?
O00E C01I O00D 129.7(5) . . ?
O00E C01I C01C 117.1(6) . . ?
O00Q C01J C01Q 121.2(5) . . ?
C01H C01J O00Q 117.2(5) . . ?
C01H C01J C01Q 121.5(5) . . ?
O00L C01K C01P 118.8(5) . . ?
O00L C01K C01X 119.9(5) . . ?
C01X C01K C01P 121.2(5) . . ?
C02G C01L O00T 117.4(7) . . ?
C02G C01L C023 124.2(7) . . ?
C023 C01L O00T 118.4(6) . . ?
C01F C01N C01T 122.4(5) . . ?
C02D C01N C01F 114.3(6) . . ?
C02D C01N C01T 123.1(6) . . ?
O00M C01O C01S 115.3(7) . . ?
O00M C01O C02V 119.8(7) . . ?
C02V C01O C01S 124.9(8) . . ?
C01K C01P C02M 120.8(5) . . ?
C020 C01P C01K 119.5(6) . . ?
C020 C01P C02M 119.7(6) . . ?
C01J C01Q C029 121.1(5) . . ?
C01W C01Q C01J 117.8(6) . . ?
C01W C01Q C029 120.2(6) . . ?
O00H C01R C025 117.0(6) . . ?
C01Y C01R O00H 123.0(5) . . ?
C01Y C01R C025 120.0(6) . . ?
C01O C01S C024 119.8(7) . . ?
C03I C01S C01O 115.1(7) . . ?
C03I C01S C024 125.0(7) . . ?
C01N C01T H01C 108.5 . . ?
C01N C01T H01D 108.5 . . ?
C01N C01T C025 115.1(5) . . ?
H01C C01T H01D 107.5 . . ?
C025 C01T H01C 108.5 . . ?
C025 C01T H01D 108.5 . . ?
C01H C01U H01U 119.5 . . ?
C01H C01U C02A 121.1(6) . . ?
C02A C01U H01U 119.5 . . ?
C01H C01V H01E 108.1 . . ?
C01H C01V H01F 108.1 . . ?
C01H C01V C02C 117.0(5) . . ?
H01E C01V H01F 107.3 . . ?
C02C C01V H01E 108.1 . . ?
C02C C01V H01F 108.1 . . ?
C01Q C01W H01W 117.6 . . ?
C01Q C01W C02A 124.8(6) . . ?
C02A C01W H01W 117.6 . . ?
C01K C01X C02J 122.3(5) . . ?
C01K C01X C02K 117.8(6) . . ?
C02K C01X C02J 119.6(6) . . ?
C01R C01Y C024 125.3(6) . . ?
C03A C01Y C01R 119.2(6) . . ?
C03A C01Y C024 115.6(7) . . ?
C026 C01Z C02E 117.7(6) . . ?
C026 C01Z C037 118.1(8) . . ?
C037 C01Z C02E 123.9(7) . . ?
C01U C02A C03M 121.5(7) . . ?
C01W C02A C01U 115.9(6) . . ?
C01W C02A C03M 122.5(6) . . ?
O00Z C02B C02Q 119.2(6) . . ?
C027 C02B O00Z 118.7(6) . . ?
C027 C02B C02Q 122.1(6) . . ?
C01F C02C C01V 120.4(5) . . ?
C01F C02C C02S 118.2(6) . . ?
C02S C02C C01V 121.1(6) . . ?
C01N C02D H02D 117.6 . . ?
C02H C02D C01N 124.7(7) . . ?
C02H C02D H02D 117.6 . . ?
C01Z C02E H02A 108.1 . . ?
C01Z C02E H02B 108.1 . . ?
C01Z C02E C028 116.9(6) . . ?
H02A C02E H02B 107.3 . . ?
C028 C02E H02A 108.1 . . ?
C028 C02E H02B 108.1 . . ?
C01L C02G C03D 122.2(6) . . ?
C01L C02G C039 117.9(8) . . ?
C039 C02G C03D 119.7(7) . . ?
C02D C02H C02S 118.2(6) . . ?
C02D C02H C31 122.3(7) . . ?
C02S C02H C31 119.5(7) . . ?
C026 C02I C02L 124.5(7) . . ?
C042 C02I C02L 119.6(8) . . ?
C042 C02I C026 115.7(8) . . ?
C01X C02J H02C 108.3 . . ?
C01X C02J H02E 108.3 . . ?
C01X C02J C031 116.1(5) . . ?
H02C C02J H02E 107.4 . . ?
C031 C02J H02C 108.3 . . ?
C031 C02J H02E 108.3 . . ?
C01X C02K H02K 119.1 . . ?
C02U C02K C01X 121.9(6) . . ?
C02U C02K H02K 119.1 . . ?
C02I C02L H02F 107.3 . . ?
C02I C02L H02G 107.3 . . ?
H02F C02L H02G 106.9 . . ?
C02V C02L C02I 119.9(6) . . ?
C02V C02L H02F 107.3 . . ?
C02V C02L H02G 107.3 . . ?
C01P C02M H02H 109.2 . . ?
C01P C02M H02I 109.2 . . ?
C01P C02M C027 112.2(5) . . ?
H02H C02M H02I 107.9 . . ?
C027 C02M H02H 109.2 . . ?
C027 C02M H02I 109.2 . . ?
C02T C02N C02W 122.7(6) . . ?
C02T C02N C03P 118.1(7) . . ?
C03P C02N C02W 119.1(7) . . ?
H02J C02O H02L 107.3 . . ?
C02P C02O H02J 108.1 . . ?
C02P C02O H02L 108.1 . . ?
C02P C02O C02Q 116.7(7) . . ?
C02Q C02O H02J 108.1 . . ?
C02Q C02O H02L 108.1 . . ?
C02R C02P C02O 122.8(7) . . ?
C02R C02P C03K 116.9(8) . . ?
C03K C02P C02O 119.9(8) . . ?
C02B C02Q C02O 125.1(6) . . ?
C038 C02Q C02B 116.1(7) . . ?
C038 C02Q C02O 118.8(7) . . ?
O010 C02R C02P 116.3(7) . . ?
C03J C02R O010 119.6(8) . . ?
C03J C02R C02P 124.1(7) . . ?
C02C C02S H02S 119.6 . . ?
C02H C02S C02C 120.7(7) . . ?
C02H C02S H02S 119.6 . . ?
O00K C02T C02N 117.5(5) . . ?
C03Q C02T O00K 121.4(6) . . ?
C03Q C02T C02N 121.1(6) . . ?
C02K C02U C020 116.8(6) . . ?
C02K C02U C37 122.1(7) . . ?
C020 C02U C37 121.0(7) . . ?
C01O C02V C02L 121.8(7) . . ?
C01O C02V C03W 114.7(7) . . ?
C03W C02V C02L 123.2(7) . . ?
C02N C02W H02M 108.7 . . ?
C02N C02W H02N 108.7 . . ?
C02N C02W C032 114.2(6) . . ?
H02M C02W H02N 107.6 . . ?
C032 C02W H02M 108.7 . . ?
C032 C02W H02N 108.7 . . ?
C02Y C02X C02Z 121.2(7) . . ?
C02Y C02X C04T 116.7(8) . . ?
C04T C02X C02Z 122.1(9) . . ?
O018 C02Y C02X 120.3(7) . . ?
O018 C02Y C03Z 117.4(8) . . ?
C02X C02Y C03Z 122.2(8) . . ?
C02X C02Z H02O 108.0 . . ?
C02X C02Z H02P 108.0 . . ?
C02X C02Z C03H 117.2(6) . . ?
H02O C02Z H02P 107.2 . . ?
C03H C02Z H02O 108.0 . . ?
C03H C02Z H02P 108.0 . . ?
C01Y C03A H03A 118.5 . . ?
C01Y C03A C040 123.0(8) . . ?
C040 C03A H03A 118.5 . . ?
O00Y C03B C03H 117.4(5) . . ?
O00Y C03B C035 122.2(6) . . ?
C03H C03B C035 120.3(6) . . ?
C03E C03C C03P 120.5(7) . . ?
C03E C03C C101 123.7(8) . . ?
C03P C03C C101 115.8(9) . . ?
C02G C03D H03B 108.5 . . ?
C02G C03D H03C 108.5 . . ?
C02G C03D C03Q 115.0(7) . . ?
H03B C03D H03C 107.5 . . ?
C03Q C03D H03B 108.5 . . ?
C03Q C03D H03C 108.5 . . ?
C03C C03E H03E 119.2 . . ?
C03C C03E C03Q 121.7(7) . . ?
C03Q C03E H03E 119.2 . . ?
F011 C03F F015 106.1(8) . . ?
F011 C03F F016 109.9(7) . . ?
F011 C03F C021 115.0(7) . . ?
F015 C03F C021 111.4(7) . . ?
F016 C03F F015 103.3(7) . . ?
F016 C03F C021 110.4(7) . . ?
C03L C03G H03G 119.0 . . ?
C032 C03G H03G 119.0 . . ?
C032 C03G C03L 122.1(8) . . ?
C03B C03H C02Z 121.0(6) . . ?
C044 C03H C02Z 119.4(7) . . ?
C044 C03H C03B 119.4(7) . . ?
C01S C03I H03I 118.3 . . ?
C043 C03I C01S 123.4(8) . . ?
C043 C03I H03I 118.3 . . ?
C02R C03J C03U 118.2(9) . . ?
C02R C03J C03Y 123.1(7) . . ?
C03U C03J C03Y 117.6(8) . . ?
C02P C03K H03K 120.0 . . ?
C03S C03K C02P 120.0(9) . . ?
C03S C03K H03K 120.0 . . ?
C03G C03L C43 119.4(9) . . ?
C03R C03L C03G 118.4(7) . . ?
C03R C03L C43 122.2(9) . . ?
C02A C03M C05F 107.9(7) . . ?
C053 C03M C02A 113.6(6) . . ?
C053 C03M C05F 103.8(8) . . ?
C057 C03M C02A 109.9(7) . . ?
C057 C03M C05F 107.4(7) . . ?
C057 C03M C053 113.7(8) . . ?
C036 C03N C04O 120.5(8) . . ?
C038 C03N C04O 120.6(8) . . ?
C038 C03N C036 118.9(7) . . ?
C02N C03P H03P 120.0 . . ?
C03C C03P C02N 120.0(8) . . ?
C03C C03P H03P 120.0 . . ?
C02T C03Q C03D 122.8(6) . . ?
C03E C03Q C02T 118.4(8) . . ?
C03E C03Q C03D 118.7(7) . . ?
C03L C03R H03R 119.4 . . ?
C03L C03R C028 121.2(7) . . ?
C028 C03R H03R 119.4 . . ?
C03K C03S C04Y 119.5(9) . . ?
C03U C03S C03K 120.5(8) . . ?
C03U C03S C04Y 119.8(9) . . ?
C025 C03T H03T 118.7 . . ?
C040 C03T H03T 118.7 . . ?
C040 C03T C025 122.6(7) . . ?
C03J C03U H03U 120.1 . . ?
C03S C03U C03J 119.9(9) . . ?
C03S C03U H03U 120.1 . . ?
C2 C03V H03V 119.3 . . ?
C031 C03V H03V 119.3 . . ?
C031 C03V C2 121.4(8) . . ?
C02V C03W H03W 118.3 . . ?
C043 C03W C02V 123.5(8) . . ?
C043 C03W H03W 118.3 . . ?
C04V C03X C046 118.7(9) . . ?
C033 C03X C04V 117.2(9) . . ?
C033 C03X C046 123.8(7) . . ?
C03J C03Y H03D 106.4 . . ?
C03J C03Y H03F 106.4 . . ?
C03J C03Y C035 123.7(7) . . ?
H03D C03Y H03F 106.5 . . ?
C035 C03Y H03D 106.4 . . ?
C035 C03Y H03F 106.4 . . ?
C02Y C03Z C04A 122.3(7) . . ?
C02Y C03Z C04N 116.7(8) . . ?
C04N C03Z C04A 121.0(7) . . ?
C03Z C04A H04A 108.1 . . ?
C03Z C04A H04B 108.1 . . ?
H04A C04A H04B 107.3 . . ?
C04P C04A C03Z 117.0(7) . . ?
C04P C04A H04A 108.1 . . ?
C04P C04A H04B 108.1 . . ?
C035 C04E H04E 117.7 . . ?
C047 C04E H04E 117.7 . . ?
C047 C04E C035 124.6(7) . . ?
C85 C101 C03C 108.6(8) . . ?
C85 C101 C79 106.9(10) . . ?
C78 C101 C03C 111.9(9) . . ?
C78 C101 C85 115.8(9) . . ?
C78 C101 C79 108.1(10) . . ?
C79 C101 C03C 104.9(8) . . ?
C03V C2 C64 122.2(9) . . ?
C04V C2 C03V 118.2(8) . . ?
C04V C2 C64 119.4(10) . . ?
C05I C04K C05U 111.2(9) . . ?
C05I C04K C034 112.5(8) . . ?
C05L C04K C05I 107.1(9) . . ?
C05L C04K C05U 109.1(9) . . ?
C05L C04K C034 110.2(8) . . ?
C05U C04K C034 106.7(7) . . ?
O01A C04L O01M 129.3(8) . . ?
O01A C04L C05J 115.6(10) . . ?
O01M C04L C05J 114.4(10) . . ?
C03Z C04N H04N 119.6 . . ?
C05G C04N C03Z 120.7(8) . . ?
C05G C04N H04N 119.6 . . ?
C03N C04O C058 106.6(8) . . ?
C04W C04O C03N 109.1(8) . . ?
C04W C04O C058 111.4(8) . . ?
C050 C04O C03N 112.9(8) . . ?
C050 C04O C04W 110.5(8) . . ?
C050 C04O C058 106.4(9) . . ?
C04A C04P C05E 117.3(9) . . ?
C041 C04P C04A 123.8(7) . . ?
C041 C04P C05E 118.8(10) . . ?
C041 C04R C05A 129.1(9) . . ?
C065 C04R C05A 115.4(11) . . ?
C065 C04R C041 115.5(10) . . ?
C02X C04T H04T 118.4 . . ?
C02X C04T C05G 123.2(9) . . ?
C05G C04T H04T 118.4 . . ?
C043 C89 C84 108.4(9) . . ?
C043 C89 C70 110.5(9) . . ?
C84 C89 C70 103.0(9) . . ?
C72 C89 C043 116.2(9) . . ?
C72 C89 C84 109.7(10) . . ?
C72 C89 C70 108.2(9) . . ?
C03X C04V H04V 118.7 . . ?
C2 C04V C03X 122.6(9) . . ?
C2 C04V H04V 118.7 . . ?
C04O C04W H04C 109.1 . . ?
C04O C04W H04D 109.9 . . ?
C04O C04W H04F 109.4 . . ?
H04C C04W H04D 109.5 . . ?
H04C C04W H04F 109.5 . . ?
H04D C04W H04F 109.6 . . ?
C03S C04Y C061 102.9(9) . . ?
C05C C04Y C03S 112.7(9) . . ?
C05C C04Y C061 106.1(9) . . ?
C05T C04Y C03S 109.8(9) . . ?
C05T C04Y C05C 114.0(11) . . ?
C05T C04Y C061 110.6(11) . . ?
C04R C05A H05A 107.9 . . ?
C04R C05A H05B 107.9 . . ?
C04R C05A C92 117.5(8) . . ?
H05A C05A H05B 107.2 . . ?
C92 C05A H05A 107.9 . . ?
C92 C05A H05B 107.9 . . ?
C04Y C05C H05C 110.3 . . ?
C04Y C05C H05D 110.3 . . ?
C04Y C05C H05E 107.8 . . ?
H05C C05C H05D 109.6 . . ?
H05C C05C H05E 109.4 . . ?
H05D C05C H05E 109.5 . . ?
C04P C05E H05F 119.3 . . ?
C45 C05E C04P 121.5(11) . . ?
C45 C05E H05F 119.3 . . ?
C03M C05F H05G 111.6 . . ?
C03M C05F H05H 108.5 . . ?
C03M C05F H05I 108.4 . . ?
H05G C05F H05H 109.5 . . ?
H05G C05F H05I 109.5 . . ?
H05H C05F H05I 109.4 . . ?
C04N C05G C04T 119.7(8) . . ?
C04N C05G C7 118.5(9) . . ?
C04T C05G C7 121.7(10) . . ?
C04K C05I H05J 108.8 . . ?
C04K C05I H05K 109.6 . . ?
C04K C05I H05L 110.0 . . ?
H05J C05I H05K 109.5 . . ?
H05J C05I H05L 109.5 . . ?
H05K C05I H05L 109.4 . . ?
F1 C05J C04L 105.2(13) . . ?
F3 C05J C04L 115.4(13) . . ?
F3 C05J F1 105.9(13) . . ?
F3 C05J F5 120.9(19) . . ?
F5 C05J C04L 102.1(12) . . ?
F5 C05J F1 106.0(13) . . ?
F2 C05J C04L 102.4(17) . . ?
F4 C05J C04L 119.5(16) . . ?
F4 C05J F2 124(2) . . ?
F4 C05J F6 92(2) . . ?
F6 C05J C04L 105.0(16) . . ?
F6 C05J F2 112.5(19) . . ?
C04K C05L H05M 109.0 . . ?
C04K C05L H05N 110.3 . . ?
C04K C05L H05O 109.1 . . ?
H05M C05L H05N 109.5 . . ?
H05M C05L H05O 109.6 . . ?
H05N C05L H05O 109.4 . . ?
H16A C16 H16B 109.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C16 H16A 111.2 . . ?
C20 C16 H16B 118.2 . . ?
C20 C16 H16C 98.3 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.6 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 103.9 . . ?
C20 C21 H21B 120.2 . . ?
C20 C21 H21C 103.7 . . ?
C04Y C05T H05P 106.7 . . ?
C04Y C05T H05Q 110.7 . . ?
C04Y C05T H05R 110.9 . . ?
H05P C05T H05Q 109.4 . . ?
H05P C05T H05R 109.5 . . ?
H05Q C05T H05R 109.5 . . ?
C04K C05U H05S 110.5 . . ?
C04K C05U H05T 110.5 . . ?
C04K C05U H05U 107.4 . . ?
H05S C05U H05T 109.5 . . ?
H05S C05U H05U 109.5 . . ?
H05T C05U H05U 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.4 . . ?
H18B C18 H18C 109.5 . . ?
C20 C18 H18A 112.4 . . ?
C20 C18 H18B 124.8 . . ?
C20 C18 H18C 88.6 . . ?
C90 C76 C56 109.1(10) . . ?
C90 C76 C51 97.1(18) . . ?
C75 C76 C90 108.6(12) . . ?
C75 C76 C52 112.1(13) . . ?
C75 C76 C56 104.1(13) . . ?
C52 C76 C90 112.8(11) . . ?
C52 C76 C56 109.8(13) . . ?
C15 C76 C90 118(2) . . ?
C15 C76 C51 89(3) . . ?
C15 C76 C53 114(3) . . ?
C53 C76 C90 112.9(18) . . ?
C53 C76 C51 123(3) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.4 . . ?
H69B C69 H69C 109.5 . . ?
C68 C69 H69A 107.9 . . ?
C68 C69 H69B 110.8 . . ?
C68 C69 H69C 109.6 . . ?
O2 C12 H12 105.9 . . ?
C48 C12 O2 110.2(16) . . ?
C48 C12 H12 105.9 . . ?
C49 C12 O2 100.8(14) . . ?
C49 C12 H12 105.9 . . ?
C49 C12 C48 126.5(19) . . ?
C10 C13 C045 109.1(9) . . ?
C11 C13 C045 109.6(9) . . ?
C11 C13 C10 116.3(12) . . ?
C14 C13 C045 109.4(10) . . ?
C14 C13 C10 109.2(11) . . ?
C14 C13 C11 102.9(11) . . ?
C44 C13 C045 124(2) . . ?
C44 C13 C46 97(3) . . ?
C44 C13 C47 106(3) . . ?
C46 C13 C045 101.8(18) . . ?
C47 C13 C045 110(2) . . ?
C47 C13 C46 119(4) . . ?
C01P C020 C02U 122.5(6) . . ?
C01P C020 H020 118.7 . . ?
C02U C020 H020 118.7 . . ?
O00O C021 C03F 114.9(6) . . ?
O00W C021 O00O 129.2(6) . . ?
O00W C021 C03F 115.8(7) . . ?
O00P C022 C032 117.1(6) . . ?
C028 C022 O00P 122.0(6) . . ?
C028 C022 C032 120.9(6) . . ?
C01L C023 C029 124.2(6) . . ?
C01L C023 C030 114.8(7) . . ?
C030 C023 C029 119.7(7) . . ?
C05G C7 C86 97.4(11) . . ?
C05G C7 C65 97.9(14) . . ?
C6 C7 C05G 115.4(12) . . ?
C6 C7 C86 111.0(16) . . ?
C6 C7 C4 110.1(16) . . ?
C4 C7 C05G 105.1(11) . . ?
C4 C7 C86 117.3(15) . . ?
C5 C7 C05G 117.6(11) . . ?
C5 C7 C65 109.7(17) . . ?
C5 C7 C3 118.9(16) . . ?
C3 C7 C05G 115.3(11) . . ?
C3 C7 C65 90.7(10) . . ?
C01S C024 C01Y 115.1(6) . . ?
C01S C024 H02Q 108.5 . . ?
C01S C024 H02R 108.5 . . ?
C01Y C024 H02Q 108.5 . . ?
C01Y C024 H02R 108.5 . . ?
H02Q C024 H02R 107.5 . . ?
C01R C025 C01T 122.4(6) . . ?
C03T C025 C01R 117.8(7) . . ?
C03T C025 C01T 119.9(6) . . ?
O00F C026 C02I 118.1(7) . . ?
C01Z C026 O00F 118.5(7) . . ?
C01Z C026 C02I 123.4(7) . . ?
C02B C027 C02M 121.6(5) . . ?
C02B C027 C036 119.3(6) . . ?
C036 C027 C02M 119.0(6) . . ?
C03R C028 C02E 118.4(7) . . ?
C022 C028 C02E 122.2(6) . . ?
C022 C028 C03R 119.3(7) . . ?
C01Q C029 H02T 107.1 . . ?
C01Q C029 H02U 107.1 . . ?
C023 C029 C01Q 121.0(6) . . ?
C023 C029 H02T 107.1 . . ?
C023 C029 H02U 107.1 . . ?
H02T C029 H02U 106.8 . . ?
C023 C030 H030 119.1 . . ?
C034 C030 C023 121.7(8) . . ?
C034 C030 H030 119.1 . . ?
C02H C31 C27 105.1(8) . . ?
C02H C31 C28 105.3(8) . . ?
C29 C31 C02H 113.1(8) . . ?
C29 C31 C27 101.9(12) . . ?
C29 C31 C30 113.6(13) . . ?
C30 C31 C02H 113.0(9) . . ?
C30 C31 C27 109.1(12) . . ?
C19 C31 C02H 112.2(9) . . ?
C19 C31 C28 105.0(12) . . ?
C26 C31 C02H 106.0(9) . . ?
C26 C31 C19 118.8(13) . . ?
C26 C31 C28 108.8(13) . . ?
C03V C031 C02J 123.4(7) . . ?
C033 C031 C02J 118.0(6) . . ?
C033 C031 C03V 118.3(8) . . ?
C03G C032 C02W 120.6(7) . . ?
C03G C032 C022 118.0(7) . . ?
C022 C032 C02W 121.2(5) . . ?
O00X C033 C031 117.9(7) . . ?
C03X C033 O00X 119.8(8) . . ?
C03X C033 C031 122.2(7) . . ?
C030 C034 C04K 116.4(8) . . ?
C039 C034 C04K 122.5(8) . . ?
C039 C034 C030 120.9(7) . . ?
C03B C035 C03Y 122.2(6) . . ?
C04E C035 C03B 116.8(7) . . ?
C04E C035 C03Y 120.5(6) . . ?
C03N C036 C027 120.4(7) . . ?
C03N C036 H036 119.8 . . ?
C027 C036 H036 119.8 . . ?
C01Z C037 H037 119.2 . . ?
C01Z C037 C045 121.6(8) . . ?
C045 C037 H037 119.2 . . ?
C02U C37 C33 105.2(8) . . ?
C02U C37 C35 108.6(9) . . ?
C02U C37 C36 106.2(9) . . ?
C33 C37 C35 102.5(12) . . ?
C34 C37 C02U 117.4(9) . . ?
C34 C37 C33 107.8(13) . . ?
C34 C37 C35 113.9(12) . . ?
C9 C37 C02U 106.5(10) . . ?
C9 C37 C36 100.5(14) . . ?
C32 C37 C02U 112.3(11) . . ?
C32 C37 C9 112.7(17) . . ?
C32 C37 C36 117.4(16) . . ?
C02Q C038 H038 118.5 . . ?
C03N C038 C02Q 123.1(7) . . ?
C03N C038 H038 118.5 . . ?
C02G C039 H039 119.9 . . ?
C034 C039 C02G 120.2(8) . . ?
C034 C039 H039 119.9 . . ?
C03A C040 C83 122.3(8) . . ?
C03T C040 C03A 117.3(7) . . ?
C03T C040 C83 120.4(8) . . ?
C04P C041 O012 120.1(8) . . ?
C04P C041 C04R 123.2(8) . . ?
C04R C041 O012 116.6(8) . . ?
C02I C042 H042 118.2 . . ?
C045 C042 C02I 123.5(8) . . ?
C045 C042 H042 118.2 . . ?
C38 C43 C03L 110.1(8) . . ?
C40 C43 C03L 112.3(10) . . ?
C40 C43 C38 107.5(11) . . ?
C41 C43 C03L 103.7(9) . . ?
C41 C43 C38 112.8(11) . . ?
C41 C43 C40 110.4(11) . . ?
C25 C43 C03L 100.2(14) . . ?
C25 C43 C39 93.8(12) . . ?
C39 C43 C03L 109.5(18) . . ?
C42 C43 C03L 115.8(15) . . ?
C42 C43 C25 107(2) . . ?
C42 C43 C39 125(2) . . ?
C03I C043 C03W 118.4(8) . . ?
C03I C043 C89 120.2(8) . . ?
C03W C043 C89 121.3(9) . . ?
C03H C044 H044 118.9 . . ?
C047 C044 C03H 122.2(7) . . ?
C047 C044 H044 118.9 . . ?
C05E C45 C71 117.0(14) . . ?
C05E C45 C065 116.1(11) . . ?
C065 C45 C71 126.8(14) . . ?
C037 C045 C13 123.0(9) . . ?
C042 C045 C13 119.4(9) . . ?
C042 C045 C037 117.6(8) . . ?
C03X C046 H04G 108.2 . . ?
C03X C046 H04H 108.2 . . ?
H04G C046 H04H 107.3 . . ?
C94 C046 C03X 116.5(7) . . ?
C94 C046 H04G 108.2 . . ?
C94 C046 H04H 108.2 . . ?
C04E C047 C044 116.6(7) . . ?
C04E C047 C20 121.6(7) . . ?
C044 C047 C20 121.4(8) . . ?
C12 C48 H48A 108.5 . . ?
C12 C48 H48B 101.8 . . ?
C12 C48 H48C 117.6 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C12 C49 H49A 108.9 . . ?
C12 C49 H49B 111.1 . . ?
C12 C49 H49C 108.3 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C04O C050 H05V 110.2 . . ?
C04O C050 H05W 111.2 . . ?
C04O C050 H05X 106.8 . . ?
H05V C050 H05W 109.5 . . ?
H05V C050 H05X 109.5 . . ?
H05W C050 H05X 109.5 . . ?
C040 C83 C82 104.0(10) . . ?
C040 C83 C8 110.0(18) . . ?
C62 C83 C040 113.4(9) . . ?
C62 C83 C80 120.9(12) . . ?
C62 C83 C82 102.5(12) . . ?
C80 C83 C040 109.2(9) . . ?
C80 C83 C82 104.7(11) . . ?
C81 C83 C040 111.0(19) . . ?
C81 C83 C8 105(3) . . ?
C63 C83 C040 88.7(18) . . ?
C63 C83 C81 132(3) . . ?
C63 C83 C8 108(3) . . ?
C03M C053 H05Y 111.7 . . ?
C03M C053 H 108.6 . . ?
C03M C053 HA 108.2 . . ?
H05Y C053 H 109.5 . . ?
H05Y C053 HA 109.5 . . ?
H C053 HA 109.4 . . ?
C16 C20 C21 117.0(16) . . ?
C16 C20 C047 114.2(11) . . ?
C21 C20 C047 92.8(13) . . ?
C18 C20 C16 121.8(17) . . ?
C18 C20 C21 97.5(9) . . ?
C18 C20 C047 108.7(12) . . ?
C17 C20 C047 108.4(10) . . ?
C17 C20 C22 124.0(13) . . ?
C23 C20 C047 109.6(9) . . ?
C23 C20 C17 105.3(12) . . ?
C23 C20 C22 101.0(11) . . ?
C22 C20 C047 107.8(9) . . ?
C03M C057 H05Z 109.2 . . ?
C03M C057 HB 109.0 . . ?
C03M C057 HC 110.2 . . ?
H05Z C057 HB 109.4 . . ?
H05Z C057 HC 109.5 . . ?
HB C057 HC 109.5 . . ?
C04O C058 H05 108.6 . . ?
C04O C058 HD 110.6 . . ?
C04O C058 HE 109.3 . . ?
H05 C058 HD 109.5 . . ?
H05 C058 HE 109.4 . . ?
HD C058 HE 109.4 . . ?
C04Y C061 H06A 108.1 . . ?
C04Y C061 H06B 109.9 . . ?
C04Y C061 H06C 110.4 . . ?
H06A C061 H06B 109.5 . . ?
H06A C061 H06C 109.5 . . ?
H06B C061 H06C 109.5 . . ?
O1 C68 H68 97.2 . . ?
O1 C68 C77 119.8(11) . . ?
C69 C68 O1 113.0(10) . . ?
C69 C68 H68 97.2 . . ?
C69 C68 C77 122.7(15) . . ?
C77 C68 H68 97.2 . . ?
C68 C77 H77A 107.0 . . ?
C68 C77 H77B 109.0 . . ?
C68 C77 H77C 112.4 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.4 . . ?
H77B C77 H77C 109.4 . . ?
C58 C64 C2 106.8(9) . . ?
C58 C64 C60 111.4(11) . . ?
C58 C64 C66 108.5(12) . . ?
C60 C64 C2 107.9(10) . . ?
C60 C64 C66 109.2(10) . . ?
C66 C64 C2 113.0(11) . . ?
C61 C64 C2 104(3) . . ?
C61 C64 C1 91.7(11) . . ?
C61 C64 C67 146(5) . . ?
C1 C64 C2 88.8(10) . . ?
C67 C64 C2 109(4) . . ?
C67 C64 C1 98(4) . . ?
C04R C065 H065 117.7 . . ?
C45 C065 C04R 124.7(12) . . ?
C45 C065 H065 117.7 . . ?
C91 C90 C76 116.2(9) . . ?
C91 C90 C95 120.0 . . ?
C95 C90 C76 123.8(9) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 C05A 118.9(8) . . ?
C93 C92 C05A 120.8(8) . . ?
C93 C92 C91 120.0 . . ?
O01E C93 C92 118.3(8) . . ?
O01E C93 C94 121.7(8) . . ?
C92 C93 C94 120.0 . . ?
C93 C94 C046 121.5(7) . . ?
C93 C94 C95 120.0 . . ?
C95 C94 C046 117.4(7) . . ?
C90 C95 H95 120.0 . . ?
C94 C95 C90 120.0 . . ?
C94 C95 H95 120.0 . . ?
C71 C24 H24A 108.0 . . ?
C71 C24 H24B 127.5 . . ?
C71 C24 H24C 90.8 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C76 C75 H75A 106.3 . . ?
C76 C75 H75B 111.5 . . ?
C76 C75 H75C 110.7 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.4 . . ?
C83 C62 H62A 107.4 . . ?
C83 C62 H62B 110.3 . . ?
C83 C62 H62C 110.6 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C83 C80 H80A 108.3 . . ?
C83 C80 H80B 111.4 . . ?
C83 C80 H80C 108.7 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C13 C10 H10A 112.0 . . ?
C13 C10 H10B 106.3 . . ?
C13 C10 H10C 110.0 . . ?
H10A C10 H10B 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 H11A 102.5 . . ?
C13 C11 H11B 109.7 . . ?
C13 C11 H11C 116.0 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.4 . . ?
C13 C14 H14A 107.0 . . ?
C13 C14 H14B 110.3 . . ?
C13 C14 H14C 111.1 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.4 . . ?
C83 C82 H82A 109.3 . . ?
C83 C82 H82B 109.4 . . ?
C83 C82 H82C 109.6 . . ?
H82A C82 H82B 109.4 . . ?
H82A C82 H82C 109.6 . . ?
H82B C82 H82C 109.6 . . ?
C7 C6 H6A 92.7 . . ?
C7 C6 H6B 116.4 . . ?
C7 C6 H6C 117.7 . . ?
H6A C6 H6B 109.6 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.4 . . ?
C7 C86 H86A 92.3 . . ?
C7 C86 H86B 105.9 . . ?
C7 C86 H86C 128.4 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.4 . . ?
H86B C86 H86C 109.5 . . ?
C7 C4 H4A 107.1 . . ?
C7 C4 H4B 109.8 . . ?
C7 C4 H4C 111.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.4 . . ?
H4B C4 H4C 109.5 . . ?
C31 C27 H27A 107.1 . . ?
C31 C27 H27B 111.0 . . ?
C31 C27 H27C 110.2 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C29 H29A 106.9 . . ?
C31 C29 H29B 110.2 . . ?
C31 C29 H29C 111.3 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 110.5 . . ?
C31 C30 H30B 111.3 . . ?
C31 C30 H30C 106.9 . . ?
H30A C30 H30B 109.4 . . ?
H30A C30 H30C 109.3 . . ?
H30B C30 H30C 109.4 . . ?
C37 C33 H33A 108.2 . . ?
C37 C33 H33B 110.3 . . ?
C37 C33 H33C 109.9 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.3 . . ?
C37 C34 H34A 109.2 . . ?
C37 C34 H34B 109.6 . . ?
C37 C34 H34C 109.6 . . ?
H34A C34 H34B 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 H35A 108.3 . . ?
C37 C35 H35B 108.4 . . ?
C37 C35 H35C 111.7 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.4 . . ?
C43 C38 H38A 109.8 . . ?
C43 C38 H38B 109.8 . . ?
C43 C38 H38C 108.9 . . ?
H38A C38 H38B 109.4 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.4 . . ?
C43 C40 H40A 109.8 . . ?
C43 C40 H40B 108.5 . . ?
C43 C40 H40C 110.3 . . ?
H40A C40 H40B 109.4 . . ?
H40A C40 H40C 109.4 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 H41A 108.0 . . ?
C43 C41 H41B 112.1 . . ?
C43 C41 H41C 108.3 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C71 C50 H50A 106.3 . . ?
C71 C50 H50B 110.2 . . ?
C71 C50 H50C 111.9 . . ?
H50A C50 H50B 109.4 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C76 C52 H52A 110.8 . . ?
C76 C52 H52B 109.2 . . ?
C76 C52 H52C 108.4 . . ?
H52A C52 H52B 109.4 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C71 C54 H54A 101.5 . . ?
C71 C54 H54B 116.8 . . ?
C71 C54 H54C 109.9 . . ?
H54A C54 H54B 109.4 . . ?
H54A C54 H54C 109.4 . . ?
H54B C54 H54C 109.5 . . ?
C76 C56 H56A 107.4 . . ?
C76 C56 H56B 107.5 . . ?
C76 C56 H56C 113.4 . . ?
H56A C56 H56B 109.4 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C64 C58 H58A 106.3 . . ?
C64 C58 H58B 109.2 . . ?
C64 C58 H58C 112.7 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C60 H60A 109.2 . . ?
C64 C60 H60B 110.4 . . ?
C64 C60 H60C 108.6 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.6 . . ?
C64 C66 H66A 109.0 . . ?
C64 C66 H66B 109.9 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.4 . . ?
C83 C81 H81A 100.2 . . ?
C83 C81 H81B 106.9 . . ?
C83 C81 H81C 120.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.6 . . ?
H81B C81 H81C 109.5 . . ?
C71 C73 H73A 125.2 . . ?
C71 C73 H73B 109.2 . . ?
C71 C73 H73C 92.2 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.4 . . ?
C71 C74 H74A 92.4 . . ?
C71 C74 H74B 114.7 . . ?
C71 C74 H74C 119.8 . . ?
H74A C74 H74B 109.4 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C15 H15A 94.2 . . ?
C76 C15 H15B 117.0 . . ?
C76 C15 H15C 115.9 . . ?
H15A C15 H15B 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C9 H9A 108.7 . . ?
C37 C9 H9B 108.0 . . ?
C37 C9 H9C 111.8 . . ?
H9A C9 H9B 109.4 . . ?
H9A C9 H9C 109.4 . . ?
H9B C9 H9C 109.5 . . ?
C83 C8 H8A 106.6 . . ?
C83 C8 H8B 105.3 . . ?
C83 C8 H8C 116.3 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C65 H65A 84.5 . . ?
C7 C65 H65B 131.3 . . ?
C7 C65 H65C 108.8 . . ?
H65A C65 H65B 109.4 . . ?
H65A C65 H65C 109.4 . . ?
H65B C65 H65C 109.5 . . ?
C31 C19 H19A 105.7 . . ?
C31 C19 H19B 110.7 . . ?
C31 C19 H19C 111.9 . . ?
H19A C19 H19B 109.4 . . ?
H19A C19 H19C 109.4 . . ?
H19B C19 H19C 109.5 . . ?
C7 C5 H5A 103.8 . . ?
C7 C5 H5B 109.9 . . ?
C7 C5 H5C 114.8 . . ?
H5A C5 H5B 109.4 . . ?
H5A C5 H5C 109.4 . . ?
H5B C5 H5C 109.3 . . ?
C7 C3 H3A 84.4 . . ?
C7 C3 H3B 127.3 . . ?
C7 C3 H3C 112.9 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.4 . . ?
C83 C63 H63A 110.6 . . ?
C83 C63 H63B 108.4 . . ?
C83 C63 H63C 109.3 . . ?
H63A C63 H63B 109.4 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.6 . . ?
C43 C25 H25A 110.8 . . ?
C43 C25 H25B 110.9 . . ?
C43 C25 H25C 106.8 . . ?
H25A C25 H25B 109.4 . . ?
H25A C25 H25C 109.4 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 H26A 112.4 . . ?
C31 C26 H26B 109.6 . . ?
C31 C26 H26C 106.4 . . ?
H26A C26 H26B 109.4 . . ?
H26A C26 H26C 109.3 . . ?
H26B C26 H26C 109.5 . . ?
C31 C28 H28A 108.0 . . ?
C31 C28 H28B 109.8 . . ?
C31 C28 H28C 110.6 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C32 H32A 108.4 . . ?
C37 C32 H32B 109.7 . . ?
C37 C32 H32C 110.3 . . ?
H32A C32 H32B 109.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.6 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 109.4 . . ?
C37 C36 H36C 108.4 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C39 H39A 108.5 . . ?
C43 C39 H39B 109.7 . . ?
C43 C39 H39C 110.3 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C42 H42A 107.6 . . ?
C43 C42 H42B 113.2 . . ?
C43 C42 H42C 107.6 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C44 H44A 105.5 . . ?
C13 C44 H44B 113.3 . . ?
C13 C44 H44C 109.6 . . ?
H44A C44 H44B 109.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C13 C46 H46A 109.0 . . ?
C13 C46 H46B 106.0 . . ?
C13 C46 H46C 113.4 . . ?
H46A C46 H46B 109.4 . . ?
H46A C46 H46C 109.4 . . ?
H46B C46 H46C 109.5 . . ?
C13 C47 H47A 131.0 . . ?
C13 C47 H47B 93.9 . . ?
C13 C47 H47C 101.6 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C76 C51 H51A 97.9 . . ?
C76 C51 H51B 105.5 . . ?
C76 C51 H51C 124.0 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C76 C53 H53A 107.3 . . ?
C76 C53 H53B 110.6 . . ?
C76 C53 H53C 110.6 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.4 . . ?
H53B C53 H53C 109.5 . . ?
C71 C55 H55A 91.6 . . ?
C71 C55 H55B 93.9 . . ?
C71 C55 H55C 139.9 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C64 C61 H61A 76.8 . . ?
C64 C61 H61B 105.3 . . ?
C64 C61 H61C 139.5 . . ?
H61A C61 H61B 109.4 . . ?
H61A C61 H61C 109.4 . . ?
H61B C61 H61C 109.5 . . ?
C64 C1 H1A 109.8 . . ?
C64 C1 H1B 116.5 . . ?
C64 C1 H1C 101.7 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.4 . . ?
H1B C1 H1C 109.5 . . ?
C64 C67 H67A 104.5 . . ?
C64 C67 H67B 123.3 . . ?
C64 C67 H67C 99.9 . . ?
H67A C67 H67B 109.4 . . ?
H67A C67 H67C 109.4 . . ?
H67B C67 H67C 109.4 . . ?
H04I C04I H04J 109.6 . . ?
H04I C04I H04K 109.4 . . ?
H04J C04I H04K 109.3 . . ?
C04X C04I H04I 108.4 . . ?
C04X C04I H04J 109.1 . . ?
C04X C04I H04K 111.1 . . ?
N04Z C04X C04I 179.5(15) . . ?
N58 C57 C59 177(2) . . ?
C57 C59 H59A 108.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 110.3 . . ?
H59A C59 H59B 109.6 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.4 . . ?
C20 C17 H17A 99.2 . . ?
C20 C17 H17B 133.7 . . ?
C20 C17 H17C 93.4 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.4 . . ?
H17B C17 H17C 109.4 . . ?
C20 C23 H23A 111.9 . . ?
C20 C23 H23B 118.0 . . ?
C20 C23 H23C 97.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.4 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22 H22A 115.1 . . ?
C20 C22 H22B 99.4 . . ?
C20 C22 H22C 113.4 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.4 . . ?
H22B C22 H22C 109.4 . . ?
C89 C84 H84A 111.2 . . ?
C89 C84 H84B 108.5 . . ?
C89 C84 H84C 108.7 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.4 . . ?
H84B C84 H84C 109.5 . . ?
C89 C72 H72A 105.9 . . ?
C89 C72 H72B 113.1 . . ?
C89 C72 H72C 109.4 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.4 . . ?
H72B C72 H72C 109.5 . . ?
C89 C70 H70A 110.1 . . ?
C89 C70 H70B 106.3 . . ?
C89 C70 H70C 112.0 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C101 C85 H85A 109.5 . . ?
C101 C85 H85B 109.5 . . ?
C101 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C101 C78 H78A 109.5 . . ?
C101 C78 H78B 109.5 . . ?
C101 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C101 C79 H79A 109.5 . . ?
C101 C79 H79B 109.5 . . ?
C101 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti01 Ti02 O00G Ti03 175.4(4) . . . . ?
Ti01 Ti02 O00G Ti05 12.63(17) . . . . ?
Ti01 Ti02 O00R C01F 44.3(13) . . . . ?
Ti01 O00A C01G O00S 176.1(5) 2_655 . . . ?
Ti01 O00A C01G C01B -1.7(6) 2_655 . . . ?
Ti01 O00F C026 C01Z 108.1(7) . . . . ?
Ti01 O00F C026 C02I -72.5(8) . . . . ?
Ti01 O00H C01R C01Y -63.3(7) . . . . ?
Ti01 O00H C01R C025 115.8(5) . . . . ?
Ti01 O00M C01O C01S 101.1(7) . . . . ?
Ti01 O00M C01O C02V -77.1(9) . . . . ?
Ti01 O009 C01B O00C -177.7(5) 2_655 . . . ?
Ti01 O009 C01B C01G 4.8(6) 2_655 . . . ?
Ti02 Ti01 O00B Ti05 -154.0(5) . . . . ?
Ti02 Ti01 O00F C026 -97.0(6) . . . . ?
Ti02 Ti01 O00M C01O -122.0(6) . . . . ?
Ti02 Ti05 O00P C022 163.8(5) . . . . ?
Ti02 Ti05 O2 C12 74.1(18) . . . . ?
Ti02 O00H C01R C01Y 107.7(6) . . . . ?
Ti02 O00H C01R C025 -73.3(6) . . . . ?
Ti02 O00R C01F C01N -56.1(14) . . . . ?
Ti02 O00R C01F C02C 120.8(11) . . . . ?
Ti02 O00W C021 O00O -1.0(11) . . . . ?
Ti02 O00W C021 C03F 176.6(5) . . . . ?
Ti03 Ti05 O00P C022 -122.8(5) . . . . ?
Ti03 Ti05 O2 C12 -47.1(18) . . . . ?
Ti03 O00E C01I O00D 176.0(5) . . . . ?
Ti03 O00E C01I C01C -6.4(7) . . . . ?
Ti03 O00K C02T C02N 101.7(7) . . . . ?
Ti03 O00K C02T C03Q -80.2(8) . . . . ?
Ti03 O00N C01C O00J -177.1(5) . . . . ?
Ti03 O00N C01C C01I 3.1(7) . . . . ?
Ti03 O00Q C01J C01H 123.1(6) . . . . ?
Ti03 O00Q C01J C01Q -59.5(9) . . . . ?
Ti03 O00T C01L C02G 101.5(8) . . . . ?
Ti03 O00T C01L C023 -75.5(9) . . . . ?
Ti04 Ti07 O00L C01K -119.6(5) . . . . ?
Ti04 Ti07 O1 C68 -32(2) . . . . ?
Ti04 O00D C01I O00E 173.4(5) . . . . ?
Ti04 O00D C01I C01C -4.3(6) . . . . ?
Ti04 O00J C01C O00N -176.2(5) . . . . ?
Ti04 O00J C01C C01I 3.6(7) . . . . ?
Ti04 O00Y C03B C03H 125.7(7) . . . . ?
Ti04 O00Y C03B C035 -58.4(10) . . . . ?
Ti04 O00Z C02B C02Q -76.8(8) . . . . ?
Ti04 O00Z C02B C027 99.5(7) . . . . ?
Ti04 O010 C02R C02P 104.6(9) . . . . ?
Ti04 O010 C02R C03J -75.3(10) . . . . ?
Ti05 Ti02 O00G Ti03 162.8(5) . . . . ?
Ti05 Ti02 O00R C01F -122.1(11) . . . . ?
Ti05 Ti03 O00G Ti02 -162.1(5) . . . . ?
Ti05 Ti03 O00Q C01J -97.0(6) . . . . ?
Ti05 Ti03 O00T C01L -122.1(6) . . . . ?
Ti05 O00K C02T C02N -77.8(8) . . . . ?
Ti05 O00K C02T C03Q 100.2(7) . . . . ?
Ti05 O00O C021 O00W -8.8(12) . . . . ?
Ti05 O00O C021 C03F 173.7(5) . . . . ?
Ti05 O00P C022 C028 -96.0(7) . . . . ?
Ti05 O00P C022 C032 87.0(7) . . . . ?
Ti05 O2 C12 C48 129.4(18) . . . . ?
Ti05 O2 C12 C49 -95(2) . . . . ?
Ti06 Ti08 O00V Ti04 166.5(4) . . . . ?
Ti06 Ti08 O00V Ti07 14.00(19) . . . . ?
Ti06 Ti08 O018 C02Y 35.3(18) . . . . ?
Ti06 O00C C01B O009 -176.7(5) . . . . ?
Ti06 O00C C01B C01G 0.8(6) . . . . ?
Ti06 O00S C01G O00A 178.4(5) . . . . ?
Ti06 O00S C01G C01B -3.8(7) . . . . ?
Ti06 O00X C033 C03X -70.6(9) . . . . ?
Ti06 O00X C033 C031 112.2(7) . . . . ?
Ti06 O01E C93 C92 102.1(8) . . . . ?
Ti06 O01E C93 C94 -79.2(9) . . . . ?
Ti06 O012 C041 C04P 109.2(9) . . . . ?
Ti06 O012 C041 C04R -67.9(9) . . . . ?
Ti07 Ti04 O00V Ti08 -151.4(6) . . . . ?
Ti07 Ti04 O00Y C03B -94.2(6) . . . . ?
Ti07 Ti04 O010 C02R -126.0(8) . . . . ?
Ti07 Ti08 O00V Ti04 152.5(6) . . . . ?
Ti07 Ti08 O018 C02Y -122.2(16) . . . . ?
Ti07 O00L C01K C01P 84.8(7) . . . . ?
Ti07 O00L C01K C01X -97.4(6) . . . . ?
Ti07 O00Z C02B C02Q 102.5(7) . . . . ?
Ti07 O00Z C02B C027 -81.2(8) . . . . ?
Ti07 O1 C68 C69 -93(3) . . . . ?
Ti07 O1 C68 C77 110(2) . . . . ?
Ti07 O01A C04L O01M -9.6(17) . . . . ?
Ti07 O01A C04L C05J 160.2(8) . . . . ?
Ti08 Ti06 O00U Ti07 -146.0(5) . . . . ?
Ti08 Ti06 O00X C033 -98.1(6) . . . . ?
Ti08 Ti06 O01E C93 -122.4(9) . . . . ?
Ti08 Ti07 O00L C01K 166.5(4) . . . . ?
Ti08 Ti07 O1 C68 83.1(19) . . . . ?
Ti08 O01M C04L O01A -7.9(16) . . . . ?
Ti08 O01M C04L C05J -177.7(8) . . . . ?
Ti08 O012 C041 C04P -72.6(9) . . . . ?
Ti08 O012 C041 C04R 110.4(8) . . . . ?
Ti08 O018 C02Y C02X 127.0(15) . . . . ?
Ti08 O018 C02Y C03Z -50(2) . . . . ?
F011 C03F C021 O00O 166.5(7) . . . . ?
F011 C03F C021 O00W -11.4(11) . . . . ?
F015 C03F C021 O00O 45.7(10) . . . . ?
F015 C03F C021 O00W -132.2(7) . . . . ?
F016 C03F C021 O00O -68.4(9) . . . . ?
F016 C03F C021 O00W 113.7(8) . . . . ?
O00A Ti01 O00B Ti02 -10.4(4) 2_655 . . . ?
O00A Ti01 O00B Ti05 -164.4(3) 2_655 . . . ?
O00A Ti01 O00F C026 117.5(6) 2_655 . . . ?
O00A Ti01 O00M C01O -4.4(7) 2_655 . . . ?
O00B Ti01 O00F C026 -76.1(6) . . . . ?
O00B Ti01 O00M C01O -161.1(6) . . . . ?
O00B Ti02 O00G Ti03 175.3(4) . . . . ?
O00B Ti02 O00G Ti05 12.51(14) . . . . ?
O00B Ti02 O00R C01F 12.4(17) . . . . ?
O00B Ti05 O00P C022 126.3(6) . . . . ?
O00B Ti05 O2 C12 106.0(18) . . . . ?
O00C Ti06 O00U Ti07 140.3(4) . . . . ?
O00C Ti06 O00U Ti08 -73.66(19) . . . . ?
O00C Ti06 O00X C033 -170.1(6) . . . . ?
O00C Ti06 O01E C93 3.0(17) . . . . ?
O00C C01B C01G O00A -179.8(5) . . . . ?
O00C C01B C01G O00S 2.2(8) . . . . ?
O00D Ti04 O00V Ti07 -90.49(19) . . . . ?
O00D Ti04 O00V Ti08 118.1(5) . . . . ?
O00D Ti04 O00Y C03B -179.3(8) . . . . ?
O00D Ti04 O010 C02R -2.5(13) . . . . ?
O00E Ti03 O00G Ti02 109.3(4) . . . . ?
O00E Ti03 O00G Ti05 -88.52(17) . . . . ?
O00E Ti03 O00Q C01J -177.6(6) . . . . ?
O00E Ti03 O00T C01L 2.3(11) . . . . ?
O00F Ti01 O00B Ti02 -158.02(17) . . . . ?
O00F Ti01 O00B Ti05 48.0(4) . . . . ?
O00F Ti01 O00M C01O 91.7(7) . . . . ?
O00G Ti02 O00R C01F -121.1(12) . . . . ?
O00G Ti03 O00Q C01J -91.8(6) . . . . ?
O00G Ti03 O00T C01L -161.6(6) . . . . ?
O00G Ti05 O00P C022 -157.0(5) . . . . ?
O00G Ti05 O2 C12 9(2) . . . . ?
O00H Ti01 O00B Ti02 16.09(15) . . . . ?
O00H Ti01 O00B Ti05 -137.9(4) . . . . ?
O00H Ti01 O00M C01O -86.5(7) . . . . ?
O00H Ti02 O00G Ti03 141.5(4) . . . . ?
O00H Ti02 O00G Ti05 -21.3(4) . . . . ?
O00H Ti02 O00R C01F 69.9(12) . . . . ?
O00H C01R C01Y C03A 178.5(6) . . . . ?
O00H C01R C01Y C024 -1.0(10) . . . . ?
O00H C01R C025 C01T -2.0(9) . . . . ?
O00H C01R C025 C03T 178.1(6) . . . . ?
O00I Ti02 O00G Ti03 -99.1(4) . . . . ?
O00I Ti02 O00G Ti05 98.11(16) . . . . ?
O00I Ti02 O00R C01F -33.3(12) . . . . ?
O00J Ti04 O00V Ti07 -36.1(5) . . . . ?
O00J Ti04 O00V Ti08 172.5(4) . . . . ?
O00J Ti04 O00Y C03B 103.8(6) . . . . ?
O00J Ti04 O010 C02R -6.4(8) . . . . ?
O00J C01C C01I O00D 0.5(8) . . . . ?
O00J C01C C01I O00E -177.5(5) . . . . ?
O00K Ti03 O00G Ti02 -157.7(5) . . . . ?
O00K Ti03 O00G Ti05 4.49(15) . . . . ?
O00K Ti03 O00T C01L -88.2(7) . . . . ?
O00K Ti05 O00P C022 -83.1(6) . . . . ?
O00K Ti05 O2 C12 -62.7(18) . . . . ?
O00K C02T C03Q C03D 8.0(12) . . . . ?
O00K C02T C03Q C03E -173.5(7) . . . . ?
O00L Ti07 O1 C68 -147.4(19) . . . . ?
O00L C01K C01P C02M -2.1(9) . . . . ?
O00L C01K C01P C020 176.4(6) . . . . ?
O00L C01K C01X C02J -0.4(9) . . . . ?
O00L C01K C01X C02K -174.0(6) . . . . ?
O00M Ti01 O00B Ti02 105.14(18) . . . . ?
O00M Ti01 O00B Ti05 -48.8(4) . . . . ?
O00M Ti01 O00F C026 28.9(7) . . . . ?
O00M C01O C01S C03I 177.4(6) . . . . ?
O00M C01O C01S C024 -2.7(9) . . . . ?
O00M C01O C02V C02L 9.0(10) . . . . ?
O00M C01O C02V C03W -177.4(6) . . . . ?
O00N Ti03 O00G Ti02 161.5(4) . . . . ?
O00N Ti03 O00G Ti05 -36.3(4) . . . . ?
O00N Ti03 O00Q C01J 105.5(6) . . . . ?
O00N Ti03 O00T C01L -3.4(7) . . . . ?
O00N C01C C01I O00D -179.7(5) . . . . ?
O00N C01C C01I O00E 2.3(8) . . . . ?
O00O Ti05 O2 C12 21.8(18) . . . . ?
O00P Ti05 O2 C12 -158.7(18) . . . . ?
O00P C022 C028 C02E -0.3(10) . . . . ?
O00P C022 C028 C03R -176.7(6) . . . . ?
O00P C022 C032 C02W -4.9(9) . . . . ?
O00P C022 C032 C03G 179.2(6) . . . . ?
O00Q Ti03 O00G Ti02 23.1(5) . . . . ?
O00Q Ti03 O00G Ti05 -174.80(17) . . . . ?
O00Q Ti03 O00T C01L 93.4(7) . . . . ?
O00Q C01J C01Q C01W -179.8(6) . . . . ?
O00Q C01J C01Q C029 -10.3(10) . . . . ?
O00R Ti02 O00G Ti03 -16.5(5) . . . . ?
O00R Ti02 O00G Ti05 -179.31(16) . . . . ?
O00R C01F C01N C01T 11.2(9) . . . . ?
O00R C01F C01N C02D -174.1(5) . . . . ?
O00R C01F C02C C01V -11.1(9) . . . . ?
O00R C01F C02C C02S 174.1(5) . . . . ?
O00S Ti06 O00U Ti07 -157.5(3) . . . . ?
O00S Ti06 O00U Ti08 -11.5(5) . . . . ?
O00S Ti06 O00X C033 113.4(6) . . . . ?
O00S Ti06 O01E C93 -4.1(9) . . . . ?
O00T Ti03 O00G Ti02 -74.8(4) . . . . ?
O00T Ti03 O00G Ti05 87.4(2) . . . . ?
O00T Ti03 O00Q C01J 17.4(6) . . . . ?
O00T C01L C02G C03D -4.1(11) . . . . ?
O00T C01L C02G C039 -179.3(6) . . . . ?
O00T C01L C023 C029 12.6(11) . . . . ?
O00T C01L C023 C030 179.4(6) . . . . ?
O00U Ti06 O00X C033 -79.7(6) . . . . ?
O00U Ti06 O01E C93 -161.0(9) . . . . ?
O00U Ti07 O00L C01K 129.6(5) . . . . ?
O00U Ti07 O1 C68 116.4(19) . . . . ?
O00U Ti08 O00V Ti04 167.7(5) . . . . ?
O00U Ti08 O00V Ti07 15.21(16) . . . . ?
O00U Ti08 O018 C02Y -5(2) . . . . ?
O00V Ti04 O00Y C03B -91.7(6) . . . . ?
O00V Ti04 O010 C02R -165.0(8) . . . . ?
O00V Ti07 O00L C01K -154.4(5) . . . . ?
O00V Ti07 O1 C68 25(2) . . . . ?
O00V Ti08 O018 C02Y -125.2(17) . . . . ?
O00W Ti02 O00G Ti03 75.1(4) . . . . ?
O00W Ti02 O00G Ti05 -87.71(17) . . . . ?
O00W Ti02 O00R C01F 153.5(12) . . . . ?
O00X Ti06 O00U Ti07 54.0(4) . . . . ?
O00X Ti06 O00U Ti08 -160.00(19) . . . . ?
O00X Ti06 O01E C93 93.5(9) . . . . ?
O00Y Ti04 O00V Ti07 -177.45(19) . . . . ?
O00Y Ti04 O00V Ti08 31.1(5) . . . . ?
O00Y Ti04 O010 C02R 90.9(8) . . . . ?
O00Y C03B C03H C02Z 4.4(12) . . . . ?
O00Y C03B C03H C044 178.5(7) . . . . ?
O00Y C03B C035 C03Y -5.6(12) . . . . ?
O00Y C03B C035 C04E -177.8(7) . . . . ?
O00Z Ti04 O00V Ti07 2.16(16) . . . . ?
O00Z Ti04 O00V Ti08 -149.3(5) . . . . ?
O00Z Ti04 O010 C02R -91.4(8) . . . . ?
O00Z Ti07 O00L C01K -80.3(5) . . . . ?
O00Z Ti07 O1 C68 -51.3(19) . . . . ?
O00Z C02B C02Q C02O -2.0(12) . . . . ?
O00Z C02B C02Q C038 -179.4(7) . . . . ?
O00Z C02B C027 C02M -0.4(10) . . . . ?
O00Z C02B C027 C036 -179.4(6) . . . . ?
O1 Ti07 O00L C01K 22.6(5) . . . . ?
O01A Ti07 O1 C68 33.2(19) . . . . ?
O01A C04L C05J F1 158.3(13) . . . . ?
O01A C04L C05J F3 -85.3(19) . . . . ?
O01A C04L C05J F5 47.8(16) . . . . ?
O01A C04L C05J F2 -128.7(16) . . . . ?
O01A C04L C05J F4 12(3) . . . . ?
O01A C04L C05J F6 114(2) . . . . ?
O01E Ti06 O00U Ti07 -43.5(4) . . . . ?
O01E Ti06 O00U Ti08 102.5(3) . . . . ?
O01E Ti06 O00X C033 24.1(6) . . . . ?
O01E C93 C94 C046 13.4(6) . . . . ?
O01E C93 C94 C95 -178.7(5) . . . . ?
O01M Ti08 O00V Ti04 60.8(5) . . . . ?
O01M Ti08 O00V Ti07 -91.7(3) . . . . ?
O01M Ti08 O018 C02Y 148.6(17) . . . . ?
O01M C04L C05J F1 -30.4(17) . . . . ?
O01M C04L C05J F3 85.9(19) . . . . ?
O01M C04L C05J F5 -140.9(12) . . . . ?
O01M C04L C05J F2 42.6(18) . . . . ?
O01M C04L C05J F4 -176(2) . . . . ?
O01M C04L C05J F6 -75(2) . . . . ?
O2 Ti05 O00P C022 18.5(6) . . . . ?
O009 Ti01 O00B Ti02 -72.28(17) 2_655 . . . ?
O009 Ti01 O00B Ti05 133.8(4) 2_655 . . . ?
O009 Ti01 O00F C026 -166.6(6) 2_655 . . . ?
O009 Ti01 O00M C01O 9.2(11) 2_655 . . . ?
O009 C01B C01G O00A -2.0(8) . . . . ?
O009 C01B C01G O00S 180.0(5) . . . . ?
O010 Ti04 O00V Ti07 84.8(2) . . . . ?
O010 Ti04 O00V Ti08 -66.7(5) . . . . ?
O010 Ti04 O00Y C03B 16.6(6) . . . . ?
O010 C02R C03J C03U -176.2(6) . . . . ?
O010 C02R C03J C03Y 15.3(11) . . . . ?
O012 Ti06 O00U Ti07 -131.9(4) . . . . ?
O012 Ti06 O00U Ti08 14.10(19) . . . . ?
O012 Ti06 O01E C93 -86.6(9) . . . . ?
O012 Ti08 O00V Ti04 134.1(5) . . . . ?
O012 Ti08 O00V Ti07 -18.4(4) . . . . ?
O012 Ti08 O018 C02Y 63.1(17) . . . . ?
O014 Ti08 O00V Ti04 -109.0(5) . . . . ?
O014 Ti08 O00V Ti07 98.53(18) . . . . ?
O014 Ti08 O018 C02Y -39.7(17) . . . . ?
O018 Ti08 O00V Ti04 -29.5(6) . . . . ?
O018 Ti08 O00V Ti07 178.1(2) . . . . ?
O018 C02Y C03Z C04A 8.2(10) . . . . ?
O018 C02Y C03Z C04N -175.0(7) . . . . ?
C71 C45 C065 C04R 174.2(13) . . . . ?
C01F C01N C01T C025 -77.0(8) . . . . ?
C01F C01N C02D C02H -1.6(10) . . . . ?
C01F C02C C02S C02H 1.4(9) . . . . ?
C01H C01J C01Q C01W -2.5(11) . . . . ?
C01H C01J C01Q C029 167.0(7) . . . . ?
C01H C01U C02A C01W -0.8(11) . . . . ?
C01H C01U C02A C03M -177.5(7) . . . . ?
C01H C01V C02C C01F 92.2(7) . . . . ?
C01H C01V C02C C02S -93.3(7) . . . . ?
C01J C01H C01U C02A -0.4(11) . . . . ?
C01J C01H C01V C02C -142.1(6) . . . . ?
C01J C01Q C01W C02A 1.3(11) . . . . ?
C01J C01Q C029 C023 96.9(8) . . . . ?
C01K C01P C02M C027 -91.9(7) . . . . ?
C01K C01P C020 C02U 1.5(11) . . . . ?
C01K C01X C02J C031 105.4(7) . . . . ?
C01K C01X C02K C02U -6.4(11) . . . . ?
C01L C02G C03D C03Q -86.5(9) . . . . ?
C01L C02G C039 C034 -1.4(12) . . . . ?
C01L C023 C029 C01Q -62.6(10) . . . . ?
C01L C023 C030 C034 1.0(11) . . . . ?
C01N C01F C02C C01V 165.6(5) . . . . ?
C01N C01F C02C C02S -9.1(9) . . . . ?
C01N C01T C025 C01R 105.5(7) . . . . ?
C01N C01T C025 C03T -74.6(8) . . . . ?
C01N C02D C02H C02S -5.4(11) . . . . ?
C01N C02D C02H C31 177.1(7) . . . . ?
C01O C01S C03I C043 2.2(11) . . . . ?
C01O C01S C024 C01Y -88.1(8) . . . . ?
C01O C02V C03W C043 -2.5(11) . . . . ?
C01P C01K C01X C02J 177.3(6) . . . . ?
C01P C01K C01X C02K 3.7(10) . . . . ?
C01P C02M C027 C02B 97.9(7) . . . . ?
C01P C02M C027 C036 -83.1(7) . . . . ?
C01Q C01W C02A C01U 0.2(11) . . . . ?
C01Q C01W C02A C03M 176.9(8) . . . . ?
C01R C01Y C03A C040 3.8(12) . . . . ?
C01R C01Y C024 C01S 95.3(9) . . . . ?
C01S C01O C02V C02L -169.0(6) . . . . ?
C01S C01O C02V C03W 4.6(10) . . . . ?
C01S C03I C043 C03W -0.4(12) . . . . ?
C01S C03I C043 C89 -175.8(8) . . . . ?
C01T C01N C02D C02H 173.1(7) . . . . ?
C01U C01H C01J O00Q 179.4(6) . . . . ?
C01U C01H C01J C01Q 2.0(10) . . . . ?
C01U C01H C01V C02C 47.7(9) . . . . ?
C01U C02A C03M C05F 112.3(8) . . . . ?
C01U C02A C03M C053 -2.2(12) . . . . ?
C01U C02A C03M C057 -130.8(8) . . . . ?
C01V C01H C01J O00Q 9.1(10) . . . . ?
C01V C01H C01J C01Q -168.3(6) . . . . ?
C01V C01H C01U C02A 170.0(7) . . . . ?
C01V C02C C02S C02H -173.3(6) . . . . ?
C01W C01Q C029 C023 -93.9(8) . . . . ?
C01W C02A C03M C05F -64.2(10) . . . . ?
C01W C02A C03M C053 -178.7(8) . . . . ?
C01W C02A C03M C057 52.7(11) . . . . ?
C01X C01K C01P C02M -179.8(6) . . . . ?
C01X C01K C01P C020 -1.4(10) . . . . ?
C01X C02J C031 C03V 41.3(9) . . . . ?
C01X C02J C031 C033 -144.8(6) . . . . ?
C01X C02K C02U C020 6.4(12) . . . . ?
C01X C02K C02U C37 -176.6(8) . . . . ?
C01Y C01R C025 C01T 177.1(6) . . . . ?
C01Y C01R C025 C03T -2.8(10) . . . . ?
C01Y C03A C040 C03T -3.6(13) . . . . ?
C01Y C03A C040 C83 174.7(9) . . . . ?
C01Z C02E C028 C03R -76.8(8) . . . . ?
C01Z C02E C028 C022 106.8(7) . . . . ?
C01Z C037 C045 C13 -175.6(8) . . . . ?
C01Z C037 C045 C042 2.3(12) . . . . ?
C02B C02Q C038 C03N -2.5(12) . . . . ?
C02B C027 C036 C03N -0.1(11) . . . . ?
C02C C01F C01N C01T -165.6(6) . . . . ?
C02C C01F C01N C02D 9.1(9) . . . . ?
C02D C01N C01T C025 108.8(7) . . . . ?
C02D C02H C02S C02C 5.5(10) . . . . ?
C02D C02H C31 C27 -49.9(12) . . . . ?
C02D C02H C31 C29 60.3(16) . . . . ?
C02D C02H C31 C30 -168.8(12) . . . . ?
C02D C02H C31 C19 0.8(15) . . . . ?
C02D C02H C31 C26 -130.4(12) . . . . ?
C02D C02H C31 C28 114.4(12) . . . . ?
C02E C01Z C026 O00F 7.6(9) . . . . ?
C02E C01Z C026 C02I -171.8(6) . . . . ?
C02E C01Z C037 C045 171.0(7) . . . . ?
C02G C01L C023 C029 -164.1(7) . . . . ?
C02G C01L C023 C030 2.7(11) . . . . ?
C02G C03D C03Q C02T 87.9(9) . . . . ?
C02G C03D C03Q C03E -90.6(9) . . . . ?
C02I C02L C02V C01O -57.9(9) . . . . ?
C02I C02L C02V C03W 129.1(8) . . . . ?
C02I C042 C045 C13 176.5(8) . . . . ?
C02I C042 C045 C037 -1.4(12) . . . . ?
C02J C01X C02K C02U 179.8(7) . . . . ?
C02J C031 C033 O00X 4.8(10) . . . . ?
C02J C031 C033 C03X -172.4(7) . . . . ?
C02K C01X C02J C031 -81.1(8) . . . . ?
C02K C02U C020 C01P -3.9(12) . . . . ?
C02K C02U C37 C33 -61.8(14) . . . . ?
C02K C02U C37 C34 178.4(14) . . . . ?
C02K C02U C37 C35 47.3(14) . . . . ?
C02K C02U C37 C9 -123.3(13) . . . . ?
C02K C02U C37 C32 1(2) . . . . ?
C02K C02U C37 C36 130.2(13) . . . . ?
C02L C02I C026 O00F -5.9(9) . . . . ?
C02L C02I C026 C01Z 173.4(6) . . . . ?
C02L C02I C042 C045 -174.2(7) . . . . ?
C02L C02V C03W C043 171.0(7) . . . . ?
C02M C01P C020 C02U 180.0(7) . . . . ?
C02M C027 C036 C03N -179.1(7) . . . . ?
C02N C02T C03Q C03D -174.0(8) . . . . ?
C02N C02T C03Q C03E 4.5(12) . . . . ?
C02N C02W C032 C03G 85.9(9) . . . . ?
C02N C02W C032 C022 -89.9(8) . . . . ?
C02O C02P C02R O010 -8.8(11) . . . . ?
C02O C02P C02R C03J 171.2(7) . . . . ?
C02O C02P C03K C03S -176.8(8) . . . . ?
C02O C02Q C038 C03N 179.9(8) . . . . ?
C02P C02O C02Q C02B 92.8(9) . . . . ?
C02P C02O C02Q C038 -89.9(9) . . . . ?
C02P C02R C03J C03U 3.9(12) . . . . ?
C02P C02R C03J C03Y -164.6(8) . . . . ?
C02P C03K C03S C03U 6.9(14) . . . . ?
C02P C03K C03S C04Y -178.6(8) . . . . ?
C02Q C02B C027 C02M 175.8(7) . . . . ?
C02Q C02B C027 C036 -3.2(11) . . . . ?
C02Q C02O C02P C02R -78.3(10) . . . . ?
C02Q C02O C02P C03K 95.1(9) . . . . ?
C02R C02P C03K C03S -3.0(12) . . . . ?
C02R C03J C03U C03S 0.3(12) . . . . ?
C02R C03J C03Y C035 -66.3(10) . . . . ?
C02S C02H C31 C27 132.6(11) . . . . ?
C02S C02H C31 C29 -117.1(14) . . . . ?
C02S C02H C31 C30 13.8(14) . . . . ?
C02S C02H C31 C19 -176.7(12) . . . . ?
C02S C02H C31 C26 52.2(13) . . . . ?
C02S C02H C31 C28 -63.0(12) . . . . ?
C02T C02N C02W C032 100.0(8) . . . . ?
C02T C02N C03P C03C 1.0(12) . . . . ?
C02V C01O C01S C03I -4.5(10) . . . . ?
C02V C01O C01S C024 175.3(6) . . . . ?
C02V C03W C043 C03I 0.5(13) . . . . ?
C02V C03W C043 C89 175.9(8) . . . . ?
C02W C02N C02T O00K -4.5(11) . . . . ?
C02W C02N C02T C03Q 177.4(7) . . . . ?
C02W C02N C03P C03C 179.3(8) . . . . ?
C02X C02Y C03Z C04A -168.3(7) . . . . ?
C02X C02Y C03Z C04N 8.5(11) . . . . ?
C02X C02Z C03H C03B -137.2(8) . . . . ?
C02X C02Z C03H C044 48.8(11) . . . . ?
C02X C04T C05G C04N 4.1(16) . . . . ?
C02X C04T C05G C7 179.8(10) . . . . ?
C02Y C02X C02Z C03H 89.5(9) . . . . ?
C02Y C02X C04T C05G 3.8(13) . . . . ?
C02Y C03Z C04A C04P -75.4(9) . . . . ?
C02Y C03Z C04N C05G -0.2(13) . . . . ?
C02Z C02X C02Y O018 -7.4(11) . . . . ?
C02Z C02X C02Y C03Z 169.0(6) . . . . ?
C02Z C02X C04T C05G -175.2(8) . . . . ?
C02Z C03H C044 C047 172.1(9) . . . . ?
C03A C01Y C024 C01S -84.3(8) . . . . ?
C03A C040 C83 C62 -1.8(18) . . . . ?
C03A C040 C83 C80 136.3(12) . . . . ?
C03A C040 C83 C82 -112.4(12) . . . . ?
C03A C040 C83 C81 -164(3) . . . . ?
C03A C040 C83 C8 -49(3) . . . . ?
C03A C040 C83 C63 60(2) . . . . ?
C03B C03H C044 C047 -2.0(14) . . . . ?
C03C C03E C03Q C02T -1.1(13) . . . . ?
C03C C03E C03Q C03D 177.4(8) . . . . ?
C03D C02G C039 C034 -176.7(8) . . . . ?
C03E C03C C03P C02N 2.3(14) . . . . ?
C03E C03C C101 C85 0.9(15) . . . . ?
C03E C03C C101 C78 130.0(11) . . . . ?
C03E C03C C101 C79 -113.0(11) . . . . ?
C03G C03L C03R C028 3.4(12) . . . . ?
C03G C03L C43 C38 -52.1(14) . . . . ?
C03G C03L C43 C40 -171.9(11) . . . . ?
C03G C03L C43 C41 68.8(13) . . . . ?
C03G C03L C43 C25 124.5(18) . . . . ?
C03G C03L C43 C39 -137.8(18) . . . . ?
C03G C03L C43 C42 10(2) . . . . ?
C03H C03B C035 C03Y 170.2(8) . . . . ?
C03H C03B C035 C04E -2.0(12) . . . . ?
C03H C044 C047 C04E 1.0(14) . . . . ?
C03H C044 C047 C20 -172.3(9) . . . . ?
C03I C01S C024 C01Y 91.7(8) . . . . ?
C03J C03Y C035 C03B 93.3(10) . . . . ?
C03J C03Y C035 C04E -94.8(10) . . . . ?
C03K C02P C02R O010 177.6(6) . . . . ?
C03K C02P C02R C03J -2.5(12) . . . . ?
C03K C03S C03U C03J -5.6(14) . . . . ?
C03K C03S C04Y C05C 171.9(9) . . . . ?
C03K C03S C04Y C05T -59.8(14) . . . . ?
C03K C03S C04Y C061 58.0(12) . . . . ?
C03L C03G C032 C02W -177.6(7) . . . . ?
C03L C03G C032 C022 -1.7(12) . . . . ?
C03L C03R C028 C02E -179.6(7) . . . . ?
C03L C03R C028 C022 -3.1(11) . . . . ?
C03P C02N C02T O00K 173.7(6) . . . . ?
C03P C02N C02T C03Q -4.4(12) . . . . ?
C03P C02N C02W C032 -78.2(9) . . . . ?
C03P C03C C03E C03Q -2.3(14) . . . . ?
C03P C03C C101 C85 -179.9(9) . . . . ?
C03P C03C C101 C78 -50.8(13) . . . . ?
C03P C03C C101 C79 66.1(12) . . . . ?
C03R C03L C43 C38 125.5(11) . . . . ?
C03R C03L C43 C40 5.7(16) . . . . ?
C03R C03L C43 C41 -113.6(12) . . . . ?
C03R C03L C43 C25 -58(2) . . . . ?
C03R C03L C43 C39 40(2) . . . . ?
C03R C03L C43 C42 -172(2) . . . . ?
C03T C040 C83 C62 176.4(12) . . . . ?
C03T C040 C83 C80 -45.5(16) . . . . ?
C03T C040 C83 C82 65.9(13) . . . . ?
C03T C040 C83 C81 14(3) . . . . ?
C03T C040 C83 C8 130(3) . . . . ?
C03T C040 C83 C63 -122(2) . . . . ?
C03U C03J C03Y C035 125.2(7) . . . . ?
C03U C03S C04Y C05C -13.6(15) . . . . ?
C03U C03S C04Y C05T 114.7(12) . . . . ?
C03U C03S C04Y C061 -127.5(10) . . . . ?
C03V C2 C04V C03X -1.2(15) . . . . ?
C03V C2 C64 C58 110.9(12) . . . . ?
C03V C2 C64 C60 -129.3(11) . . . . ?
C03V C2 C64 C66 -8.4(16) . . . . ?
C03V C2 C64 C61 -170(3) . . . . ?
C03V C2 C64 C1 -78(3) . . . . ?
C03V C2 C64 C67 19(4) . . . . ?
C03V C031 C033 O00X 179.0(6) . . . . ?
C03V C031 C033 C03X 1.9(12) . . . . ?
C03X C046 C94 C93 -58.7(8) . . . . ?
C03X C046 C94 C95 133.1(6) . . . . ?
C03Y C03J C03U C03S 169.3(8) . . . . ?
C03Z C04A C04P C05E -74.8(9) . . . . ?
C03Z C04A C04P C041 102.5(9) . . . . ?
C03Z C04N C05G C04T -5.7(15) . . . . ?
C03Z C04N C05G C7 178.4(9) . . . . ?
C04A C03Z C04N C05G 176.6(9) . . . . ?
C04A C04P C05E C45 -179.5(11) . . . . ?
C04A C04P C041 O012 0.8(13) . . . . ?
C04A C04P C041 C04R 177.7(9) . . . . ?
C04E C047 C20 C16 -169.4(17) . . . . ?
C04E C047 C20 C21 69.2(15) . . . . ?
C04E C047 C20 C18 -29.7(18) . . . . ?
C04E C047 C20 C17 -71.7(15) . . . . ?
C04E C047 C20 C23 42.7(15) . . . . ?
C04E C047 C20 C22 151.8(14) . . . . ?
C101 C03C C03E C03Q 176.8(9) . . . . ?
C101 C03C C03P C02N -176.8(8) . . . . ?
C2 C03V C031 C02J 173.9(8) . . . . ?
C2 C03V C031 C033 0.0(12) . . . . ?
C04K C034 C039 C02G -179.2(8) . . . . ?
C04N C03Z C04A C04P 108.0(8) . . . . ?
C04N C05G C7 C6 -4(2) . . . . ?
C04N C05G C7 C86 -121.2(14) . . . . ?
C04N C05G C7 C4 117.9(13) . . . . ?
C04N C05G C7 C65 -66.1(15) . . . . ?
C04N C05G C7 C5 51(2) . . . . ?
C04N C05G C7 C3 -160.7(14) . . . . ?
C04O C03N C036 C027 -178.0(7) . . . . ?
C04O C03N C038 C02Q 179.4(8) . . . . ?
C04P C05E C45 C71 -176.3(11) . . . . ?
C04P C05E C45 C065 0.5(19) . . . . ?
C04R C05A C92 C91 91.5(9) . . . . ?
C04R C05A C92 C93 -82.4(10) . . . . ?
C04T C02X C02Y O018 173.5(7) . . . . ?
C04T C02X C02Y C03Z -10.1(11) . . . . ?
C04T C02X C02Z C03H -91.5(10) . . . . ?
C04T C05G C7 C6 -179.5(17) . . . . ?
C04T C05G C7 C86 63.0(16) . . . . ?
C04T C05G C7 C4 -57.9(15) . . . . ?
C04T C05G C7 C65 118.1(14) . . . . ?
C04T C05G C7 C5 -124.7(17) . . . . ?
C04T C05G C7 C3 23.5(19) . . . . ?
C04V C03X C033 O00X 179.6(7) . . . . ?
C04V C03X C033 C031 -3.3(13) . . . . ?
C04V C03X C046 C94 -90.0(11) . . . . ?
C04V C2 C64 C58 -65.2(14) . . . . ?
C04V C2 C64 C60 54.7(14) . . . . ?
C04V C2 C64 C66 175.5(11) . . . . ?
C04V C2 C64 C61 14(3) . . . . ?
C04V C2 C64 C1 106(3) . . . . ?
C04V C2 C64 C67 -157(4) . . . . ?
C04Y C03S C03U C03J 180.0(8) . . . . ?
C05A C04R C041 O012 -1.5(15) . . . . ?
C05A C04R C041 C04P -178.5(10) . . . . ?
C05A C04R C065 C45 -177.9(12) . . . . ?
C05A C92 C93 O01E -7.4(7) . . . . ?
C05A C92 C93 C94 173.8(7) . . . . ?
C05E C04P C041 O012 178.1(8) . . . . ?
C05E C04P C041 C04R -5.1(14) . . . . ?
C05E C45 C065 C04R -2(2) . . . . ?
C05I C04K C034 C030 56.6(12) . . . . ?
C05I C04K C034 C039 -119.5(10) . . . . ?
C05L C04K C034 C030 176.0(9) . . . . ?
C05L C04K C034 C039 0.0(14) . . . . ?
C05U C04K C034 C030 -65.6(11) . . . . ?
C05U C04K C034 C039 118.3(10) . . . . ?
C76 C90 C91 C92 180.0(8) . . . . ?
C76 C90 C95 C94 180.0(8) . . . . ?
C020 C01P C02M C027 89.6(7) . . . . ?
C020 C02U C37 C33 115.0(12) . . . . ?
C020 C02U C37 C34 -4.8(18) . . . . ?
C020 C02U C37 C35 -135.8(11) . . . . ?
C020 C02U C37 C9 53.5(15) . . . . ?
C020 C02U C37 C32 177.4(17) . . . . ?
C020 C02U C37 C36 -53.0(15) . . . . ?
C023 C01L C02G C03D 172.7(7) . . . . ?
C023 C01L C02G C039 -2.5(12) . . . . ?
C023 C030 C034 C04K 179.1(7) . . . . ?
C023 C030 C034 C039 -4.8(13) . . . . ?
C024 C01S C03I C043 -177.7(7) . . . . ?
C024 C01Y C03A C040 -176.6(7) . . . . ?
C025 C01R C01Y C03A -0.5(10) . . . . ?
C025 C01R C01Y C024 179.9(6) . . . . ?
C025 C03T C040 C03A 0.0(13) . . . . ?
C025 C03T C040 C83 -178.4(9) . . . . ?
C026 C01Z C02E C028 -146.9(6) . . . . ?
C026 C01Z C037 C045 -2.7(11) . . . . ?
C026 C02I C02L C02V 96.6(8) . . . . ?
C026 C02I C042 C045 1.0(11) . . . . ?
C027 C02B C02Q C02O -178.2(7) . . . . ?
C027 C02B C02Q C038 4.4(11) . . . . ?
C028 C022 C032 C02W 178.0(6) . . . . ?
C028 C022 C032 C03G 2.1(10) . . . . ?
C029 C01Q C01W C02A -168.3(7) . . . . ?
C029 C023 C030 C034 168.4(7) . . . . ?
C030 C023 C029 C01Q 131.3(7) . . . . ?
C030 C034 C039 C02G 4.9(13) . . . . ?
C31 C02H C02S C02C -176.9(7) . . . . ?
C031 C03V C2 C04V -0.3(14) . . . . ?
C031 C03V C2 C64 -176.4(9) . . . . ?
C032 C03G C03L C03R -1.0(13) . . . . ?
C032 C03G C03L C43 176.6(8) . . . . ?
C032 C022 C028 C02E 176.6(6) . . . . ?
C032 C022 C028 C03R 0.2(10) . . . . ?
C033 C03X C04V C2 2.9(14) . . . . ?
C033 C03X C046 C94 95.5(10) . . . . ?
C035 C03B C03H C02Z -171.6(8) . . . . ?
C035 C03B C03H C044 2.5(13) . . . . ?
C035 C04E C047 C044 -0.5(14) . . . . ?
C035 C04E C047 C20 172.7(9) . . . . ?
C036 C03N C04O C04W -115.4(9) . . . . ?
C036 C03N C04O C050 7.8(13) . . . . ?
C036 C03N C04O C058 124.2(9) . . . . ?
C036 C03N C038 C02Q -0.6(13) . . . . ?
C037 C01Z C02E C028 39.3(9) . . . . ?
C037 C01Z C026 O00F -178.3(5) . . . . ?
C037 C01Z C026 C02I 2.4(10) . . . . ?
C37 C02U C020 C01P 179.1(8) . . . . ?
C038 C03N C04O C04W 64.7(11) . . . . ?
C038 C03N C04O C050 -172.1(8) . . . . ?
C038 C03N C04O C058 -55.7(11) . . . . ?
C038 C03N C036 C027 1.9(12) . . . . ?
C039 C02G C03D C03Q 88.6(8) . . . . ?
C040 C03T C025 C01R 3.1(12) . . . . ?
C040 C03T C025 C01T -176.9(8) . . . . ?
C041 C04P C05E C45 3.0(15) . . . . ?
C041 C04R C05A C92 90.3(14) . . . . ?
C041 C04R C065 C45 0.5(18) . . . . ?
C042 C02I C02L C02V -88.7(9) . . . . ?
C042 C02I C026 O00F 179.2(6) . . . . ?
C042 C02I C026 C01Z -1.5(10) . . . . ?
C43 C03L C03R C028 -174.2(8) . . . . ?
C044 C047 C20 C16 4(2) . . . . ?
C044 C047 C20 C21 -117.9(14) . . . . ?
C044 C047 C20 C18 143.3(16) . . . . ?
C044 C047 C20 C17 101.3(14) . . . . ?
C044 C047 C20 C23 -144.4(13) . . . . ?
C044 C047 C20 C22 -35.3(16) . . . . ?
C046 C03X C04V C2 -172.0(9) . . . . ?
C046 C03X C033 O00X -5.8(13) . . . . ?
C046 C03X C033 C031 171.3(8) . . . . ?
C046 C94 C95 C90 168.4(5) . . . . ?
C047 C04E C035 C03B 1.0(14) . . . . ?
C047 C04E C035 C03Y -171.3(9) . . . . ?
C64 C2 C04V C03X 175.0(9) . . . . ?
C065 C04R C05A C92 -91.6(12) . . . . ?
C065 C04R C041 O012 -179.7(9) . . . . ?
C065 C04R C041 C04P 3.4(14) . . . . ?
C90 C91 C92 C05A -173.9(7) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C90 C95 C94 0.0 . . . . ?
C91 C92 C93 O01E 178.8(5) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C046 -167.9(6) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C90 0.0 . . . . ?
C95 C90 C91 C92 0.0 . . . . ?
C24 C71 C45 C05E -140.9(17) . . . . ?
C24 C71 C45 C065 43(2) . . . . ?
C75 C76 C90 C91 178.7(9) . . . . ?
C75 C76 C90 C95 -1.3(14) . . . . ?
C10 C13 C045 C037 -125.0(12) . . . . ?
C10 C13 C045 C042 57.2(14) . . . . ?
C11 C13 C045 C037 3.4(15) . . . . ?
C11 C13 C045 C042 -174.4(11) . . . . ?
C14 C13 C045 C037 115.6(12) . . . . ?
C14 C13 C045 C042 -62.2(13) . . . . ?
C50 C71 C45 C05E 120.1(18) . . . . ?
C50 C71 C45 C065 -56(2) . . . . ?
C52 C76 C90 C91 53.9(15) . . . . ?
C52 C76 C90 C95 -126.1(12) . . . . ?
C54 C71 C45 C05E -7(2) . . . . ?
C54 C71 C45 C065 176.6(16) . . . . ?
C56 C76 C90 C91 -68.5(14) . . . . ?
C56 C76 C90 C95 111.5(12) . . . . ?
C73 C71 C45 C05E 174(2) . . . . ?
C73 C71 C45 C065 -3(3) . . . . ?
C74 C71 C45 C05E -90(2) . . . . ?
C74 C71 C45 C065 94(2) . . . . ?
C15 C76 C90 C91 -115(3) . . . . ?
C15 C76 C90 C95 65(3) . . . . ?
C44 C13 C045 C037 -172(3) . . . . ?
C44 C13 C045 C042 10(3) . . . . ?
C46 C13 C045 C037 -65(3) . . . . ?
C46 C13 C045 C042 117(3) . . . . ?
C47 C13 C045 C037 61(4) . . . . ?
C47 C13 C045 C042 -117(3) . . . . ?
C51 C76 C90 C91 -22(2) . . . . ?
C51 C76 C90 C95 157.7(18) . . . . ?
C53 C76 C90 C91 108(2) . . . . ?
C53 C76 C90 C95 -72(2) . . . . ?
C55 C71 C45 C05E 58(3) . . . . ?
C55 C71 C45 C065 -119(3) . . . . ?
C84 C89 C043 C03I -55.8(12) . . . . ?
C84 C89 C043 C03W 128.9(9) . . . . ?
C72 C89 C043 C03I -179.8(9) . . . . ?
C72 C89 C043 C03W 4.9(15) . . . . ?
C70 C89 C043 C03I 56.4(12) . . . . ?
C70 C89 C043 C03W -118.9(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.279 -0.427 -0.061 11208.9 490.4 '48 H2O'
2 0.000 -0.633 0.250 670.4 108.2 '10 H2O'
3 0.000 -0.641 0.750 670.4 108.2 '10 H2O'
4 0.500 -0.522 0.250 670.4 108.2 '10 H2O'
5 0.500 -0.227 0.750 670.4 108.2 '10 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-1
_audit_block_doi                 10.5517/ccdc.csd.cc2bznzz
_database_code_depnum_ccdc_archive 'CCDC 2174432'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti16L4-1-1          
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
# end Validation Reply Form
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C380 H456 O72 Ti16'
_chemical_formula_sum            'C380 H456 O72 Ti16'
_chemical_formula_weight         6941.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.9325(16)
_cell_length_b                   32.9482(15)
_cell_length_c                   37.0574(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.305(2)
_cell_angle_gamma                90
_cell_volume                     42536(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9502
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      48.10
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.439
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.5569
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14656
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            290561
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         48.329
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      90.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23541
_reflns_number_total             30587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2322
_refine_ls_number_reflns         30587
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1582P)²+96.5700P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2668
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C48
 1.5 with sigma of 0.01
 C06L-C25 \\sim C29-C2A
 with sigma of 0.04
 C04P-C25 \\sim C04P-C2A
 with sigma of 0.02
 C04P-C32 \\sim C04P-C31
 with sigma of 0.04
 C06L-C32 \\sim C29-C31
 with sigma of 0.04
 C25-C32 \\sim C2A-C31
 with sigma of 0.04
 C04P-C06L \\sim C04P-C29
 with sigma of 0.04
 C23-C49 \\sim C23-C50
 with sigma of 0.02
 C33-C23 \\sim C52-C23
 with sigma of 0.02
 C23-C51 \\sim C23-C48
 with sigma of 0.02
 C063-C066 \\sim C26-C20
 with sigma of 0.04
 C044-C05C \\sim C044-C19
 with sigma of 0.02
 C05C-C063 \\sim C19-C26
 with sigma of 0.04
 C044-C066 \\sim C044-C20
 with sigma of 0.02
 C044-C063 \\sim C044-C26
 with sigma of 0.04
 C05C-C066 \\sim C19-C20
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C23 \\sim C33: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C30) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(1)
 Sof(C06L)=Sof(H06G)=Sof(H06H)=Sof(H06I)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(2)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(2)
 Sof(C47)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C42)=Sof(H42)=Sof(C45)=
 Sof(C46)=Sof(H46)=1-FVAR(3)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C34)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C35)=Sof(H35)=Sof(C27)=Sof(C13)=Sof(H13)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=FVAR(3)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(4)
 Sof(C05C)=Sof(H05D)=Sof(H05E)=Sof(H05F)=Sof(C063)=Sof(H06P)=Sof(H06Q)=
 Sof(H06R)=Sof(C066)=Sof(H06S)=Sof(H06T)=Sof(H06U)=FVAR(4)
5.a Riding coordinates:
 C19(H19A,H19B,H19C)
5.b Ternary CH refined with riding coordinates:
 C04O(H04O), C05H(H05P)
5.c Secondary CH2 refined with riding coordinates:
 C01N(H01A,H01B), C02H(H02A,H02B), C02O(H02D,H02E), C02S(H02F,H02G), C02T(H02H,
 H02I), C02Y(H02J,H02M), C03C(H03A,H03B), C03D(H03C,H03D), C03J(H03F,H03G),
 C03M(H03I,H03J), C03Q(H03K,H03M), C03V(H03N,H03O), C5(H5A,H5B), C026(H02N,
 H02O), C029(H02Q,H02S), C1(H1A,H1B)
5.d Aromatic/amide H refined with riding coordinates:
 C01U(H01U), C02C(H02C), C02K(H02K), C02L(H02L), C02P(H02P), C02R(H02R),
 C02X(H02X), C02Z(H02Z), C03E(H03E), C03H(H03H), C03L(H03L), C03R(H03R),
 C03S(H03S), C03U(H03U), C03X(H03X), C04C(H04D), C04R(H04R), C35(H35), C13(H13),
  C8(H8), C022(H022), C027(H027), C030(H030), C031(H031), C032(H032),
 C034(H034), C6(H6), C038(H038), C42(H42), C46(H46), C046(H046), C049(H049),
 C055(H055), C056(H056)
5.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C2A(H2AA,H2AB,H2AC), C20(H20A,H20B,H20C), C04A(H04A,H04B,
 H04C), C04M(H04E,H04F,H04G), C04N(H04H,H04I,H04J), C04Q(H04K,H04L,H04M),
 C04S(H04N,H04P,H04Q), C04U(H04S,H04T,H04U), C04V(H04V,H04W,H04X), C04W(H04Y,H,
 HA), C04X(H04Z,HB,HC), C04Y(H04,HD,HE), C04Z(H1,HF,HG), C21(H21A,H21B,H21C),
 C05B(H05A,H05B,H05C), C05C(H05D,H05E,H05F), C05D(H05G,H05H,H05I), C17(H17A,
 H17B,H17C), C05F(H05J,H05K,H05L), C05G(H05M,H05N,H05O), C05I(H05Q,H05R,H05S),
 C05N(H05T,H05U,H05V), C05O(H05W,H05X,H05Y), C05R(H05Z,HH,HI), C05V(H05,HJ,HK),
 C05W(H2,HL,HM), C05X(H3,HN,HO), C05Y(H4,HP,HQ), C05Z(H5,HR,HS), C24(H24A,H24B,
 H24C), C06A(H06A,H06B,H06C), C16(H16A,H16B,H16C), C06H(H06D,H06E,H06F),
 C06L(H06G,H06H,H06I), C51(H51A,H51B,H51C), C43(H43A,H43B,H43C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C52(H52A,
 H52B,H52C), C25(H25A,H25B,H25C), C49(H49A,H49B,H49C), C12(H12A,H12B,H12C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C9(H9A,H9B,H9C), C40(H40A,H40B,H40C), C11(H11A,H11B,H11C), C043(H7,HT,
 HU), C33(H33A,H33B,H33C), C44(H44A,H44B,H44C), C052(H9,HV,HW), C053(H10,HX,HY),
  C058(H11,HZ,H12), C060(H06J,H06K,H06L), C062(H06M,H06N,H06O), C063(H06P,H06Q,
 H06R), C14(H14A,H14B,H14C), C066(H06S,H06T,H06U), C53(H53A,H53B,H53C),
 C068(H06V,H06W,H06X)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.46960(2) 0.47212(3) 0.30684(3) 0.0571(2) Uani 1 1 d . . . . .
Ti2 Ti 0.38549(3) 0.43244(3) 0.26805(3) 0.0650(3) Uani 1 1 d . . . . .
Ti3 Ti 0.42961(3) 0.39448(3) 0.34957(3) 0.0687(3) Uani 1 1 d . . . . .
Ti4 Ti 0.35159(2) 0.34688(3) 0.30949(3) 0.0532(2) Uani 1 1 d . . . . .
Ti5 Ti 0.39772(2) 0.19148(3) 0.36335(2) 0.0511(2) Uani 1 1 d . . . . .
Ti6 Ti 0.37939(2) 0.14396(3) 0.28462(2) 0.0608(3) Uani 1 1 d . . . . .
Ti7 Ti 0.45172(2) 0.10581(3) 0.34743(2) 0.0518(2) Uani 1 1 d . . . . .
Ti8 Ti 0.43376(2) 0.06271(3) 0.26424(2) 0.0463(2) Uani 1 1 d . . . . .
O30 O 0.41008(10) 0.19176(12) 0.27098(11) 0.0713(10) Uani 1 1 d . . . . .
O31 O 0.45245(12) 0.34628(15) 0.32488(14) 0.0975(14) Uani 1 1 d . . . . .
O00B O 0.35134(8) 0.17567(10) 0.31069(9) 0.0515(7) Uani 1 1 d . . . . .
O00V O 0.51311(9) 0.43188(10) 0.22764(11) 0.0603(9) Uani 1 1 d . . . . .
O00X O 0.51701(9) 0.46462(11) 0.34603(11) 0.0709(10) Uani 1 1 d . . . . .
O00Z O 0.34771(11) 0.15417(11) 0.23546(10) 0.0697(10) Uani 1 1 d . . . . .
O1 O 0.40743(8) 0.01937(10) 0.26999(9) 0.0507(7) Uani 1 1 d . . . . .
O01C O 0.47168(11) 0.38128(16) 0.38852(15) 0.1066(17) Uani 1 1 d . . . . .
O2 O 0.40420(8) 0.06799(9) 0.21165(9) 0.0502(7) Uani 1 1 d . . . . .
O3 O 0.35229(10) 0.09672(11) 0.29242(11) 0.0689(9) Uani 1 1 d . . . . .
O4 O 0.47353(8) 0.02301(9) 0.25718(9) 0.0486(7) Uani 1 1 d . . . . .
O5 O 0.47357(8) 0.10256(9) 0.25660(8) 0.0467(7) Uani 1 1 d . . . . .
O6 O 0.46915(8) 0.05835(9) 0.32505(8) 0.0490(7) Uani 1 1 d . . . . .
O7 O 0.40211(11) 0.07031(12) 0.34407(11) 0.0742(10) Uani 1 1 d . . . . .
O8 O 0.41873(8) 0.10672(9) 0.28665(8) 0.0490(7) Uani 1 1 d . . . . .
O9 O 0.46780(11) 0.08909(12) 0.39695(11) 0.0722(10) Uani 1 1 d . . . . .
O10 O 0.49573(8) 0.13690(11) 0.35718(9) 0.0593(8) Uani 1 1 d . . . . .
O11 O 0.41842(8) 0.15290(10) 0.33981(9) 0.0503(7) Uani 1 1 d . . . . .
O12 O 0.38017(9) 0.16098(10) 0.39269(9) 0.0567(8) Uani 1 1 d . . . . .
O13 O 0.43936(9) 0.20925(10) 0.40574(9) 0.0565(8) Uani 1 1 d . . . . .
O14 O 0.40877(8) 0.23875(10) 0.33168(9) 0.0534(8) Uani 1 1 d . . . . .
O15 O 0.35966(8) 0.23736(11) 0.36534(9) 0.0533(8) Uani 1 1 d . . . . .
O16 O 0.33949(9) 0.29990(10) 0.34146(9) 0.0531(8) Uani 1 1 d . . . . .
O17 O 0.38823(9) 0.30039(10) 0.30728(9) 0.0550(8) Uani 1 1 d . . . . .
O18 O 0.31845(9) 0.32961(10) 0.26052(9) 0.0569(8) Uani 1 1 d . . . . .
O19 O 0.31580(9) 0.37694(10) 0.31709(10) 0.0575(8) Uani 1 1 d . . . . .
O20 O 0.38255(9) 0.38546(10) 0.29890(10) 0.0579(8) Uani 1 1 d . . . . .
O21 O 0.39357(9) 0.36233(10) 0.36581(9) 0.0582(8) Uani 1 1 d . . . . .
O22 O 0.38396(11) 0.40368(12) 0.22477(10) 0.0735(10) Uani 1 1 d . . . . .
O23 O 0.33824(12) 0.45178(15) 0.24159(16) 0.0990(14) Uani 1 1 d . . . . .
O24 O 0.41532(9) 0.47882(11) 0.26015(9) 0.0585(8) Uani 1 1 d . . . . .
O25 O 0.44035(9) 0.42993(10) 0.31445(10) 0.0592(8) Uani 1 1 d . . . . .
O26 O 0.37481(14) 0.46869(15) 0.31173(16) 0.0995(14) Uani 1 1 d . . . . .
O27 O 0.41413(15) 0.44139(14) 0.37040(14) 0.0940(13) Uani 1 1 d . . . . .
O28 O 0.48739(8) 0.51153(10) 0.27304(10) 0.0547(8) Uani 1 1 d . . . . .
O29 O 0.45946(9) 0.51640(11) 0.32992(9) 0.0594(8) Uani 1 1 d . . . . .
C19 C 0.4426(13) -0.1771(14) 0.3086(9) 0.119(18) Uani 0.168(12) 1 d D U P A 2
H19A H 0.4387 -0.1634 0.3302 0.179 Uiso 0.168(12) 1 d R U P A 2
H19B H 0.4701 -0.1789 0.3146 0.179 Uiso 0.168(12) 1 d R U P A 2
H19C H 0.4316 -0.2045 0.3053 0.179 Uiso 0.168(12) 1 d R U P A 2
C01A C 0.55908(13) 0.10876(15) 0.38224(14) 0.0538(11) Uani 1 1 d . . . . .
C01B C 0.53248(13) 0.13515(15) 0.38648(14) 0.0556(12) Uani 1 1 d . . . . .
C01D C 0.49627(13) 0.02967(15) 0.34579(13) 0.0521(11) Uani 1 1 d . . . . .
C01E C 0.31005(13) 0.21185(14) 0.20622(14) 0.0514(11) Uani 1 1 d . . . . .
C01F C 0.41009(12) -0.02187(15) 0.26974(14) 0.0525(11) Uani 1 1 d . . . . .
C01G C 0.53522(13) 0.03925(16) 0.35656(13) 0.0531(11) Uani 1 1 d . . . . .
C01H C 0.38829(12) 0.26928(15) 0.32653(13) 0.0510(11) Uani 1 1 d . . . . .
C01I C 0.32873(14) 0.17641(15) 0.20337(14) 0.0561(12) Uani 1 1 d . . . . .
C01J C 0.40150(12) 0.50927(17) 0.23199(14) 0.0577(13) Uani 1 1 d . . . . .
C01K C 0.54319(13) 0.16205(16) 0.41861(13) 0.0547(12) Uani 1 1 d . . . . .
C01L C 0.36768(13) 0.05654(15) 0.18810(13) 0.0548(12) Uani 1 1 d . . . . .
C01M C 0.5000 0.4484(2) 0.2500 0.0601(19) Uani 1 2 d S T P . .
C01N C 0.44301(13) -0.01918(15) 0.34406(14) 0.0542(11) Uani 1 1 d . . . . .
H01A H 0.4409 -0.0360 0.3653 0.065 Uiso 1 1 calc R U . . .
H01B H 0.4277 0.0057 0.3417 0.065 Uiso 1 1 calc R U . . .
C01O C 0.29082(14) 0.16318(16) 0.31710(15) 0.0575(12) Uani 1 1 d . . . . .
C01P C 0.34167(14) 0.08599(15) 0.16804(14) 0.0585(12) Uani 1 1 d . . . . .
C01Q C 0.49773(13) 0.18376(15) 0.45170(14) 0.0553(12) Uani 1 1 d . . . . .
C01R C 0.29466(13) 0.20889(14) 0.26685(14) 0.0525(11) Uani 1 1 d . . . . .
C01S C 0.28542(12) 0.34641(15) 0.23334(14) 0.0553(12) Uani 1 1 d . . . . .
C01U C 0.28659(14) 0.23127(17) 0.17074(15) 0.0629(13) Uani 1 1 d . . . . .
H01U H 0.2730 0.2551 0.1719 0.075 Uiso 1 1 calc R U . . .
C01V C 0.29979(15) 0.38865(15) 0.37147(15) 0.0597(13) Uani 1 1 d . . . . .
C01X C 0.31183(12) 0.18225(14) 0.29807(14) 0.0515(11) Uani 1 1 d . . . . .
C01Y C 0.45938(13) 0.19416(16) 0.44242(13) 0.0559(12) Uani 1 1 d . . . . .
C01Z C 0.28991(14) 0.37368(15) 0.33392(15) 0.0588(12) Uani 1 1 d . . . . .
C26 C 0.3772(8) -0.1663(14) 0.2535(12) 0.103(15) Uani 0.168(12) 1 d D U P A 2
H26A H 0.3757 -0.1957 0.2569 0.155 Uiso 0.168(12) 1 calc R U P A 2
H26B H 0.3646 -0.1595 0.2256 0.155 Uiso 0.168(12) 1 calc R U P A 2
H26C H 0.3645 -0.1521 0.2682 0.155 Uiso 0.168(12) 1 calc R U P A 2
C02A C 0.36740(15) 0.18576(16) 0.44646(15) 0.0603(13) Uani 1 1 d . . . . .
C2A C 0.2882(8) 0.4507(7) 0.0439(7) 0.158(14) Uani 0.400(15) 1 d D . P B 2
H2AA H 0.3061 0.4718 0.0591 0.237 Uiso 0.400(15) 1 calc R U P B 2
H2AB H 0.2643 0.4526 0.0482 0.237 Uiso 0.400(15) 1 calc R U P B 2
H2AC H 0.2825 0.4544 0.0159 0.237 Uiso 0.400(15) 1 calc R U P B 2
C02B C 0.39846(13) 0.50040(18) 0.19405(15) 0.0620(13) Uani 1 1 d . . . . .
C02C C 0.51862(15) 0.16861(17) 0.48971(14) 0.0630(13) Uani 1 1 d . . . . .
H02C H 0.5443 0.1600 0.4964 0.076 Uiso 1 1 calc R U . . .
C02D C 0.28626(13) 0.35830(16) 0.19775(14) 0.0579(12) Uani 1 1 d . . . . .
C02E C 0.39842(13) -0.04167(15) 0.23389(16) 0.0585(12) Uani 1 1 d . . . . .
C02F C 0.39482(15) 0.35601(16) 0.40362(15) 0.0632(14) Uani 1 1 d . . . . .
C02G C 0.30304(15) 0.17463(17) 0.44553(16) 0.0648(13) Uani 1 1 d . . . . .
C02H C 0.35505(15) 0.12933(15) 0.16658(15) 0.0589(12) Uani 1 1 d . . . . .
H02A H 0.3798 0.1334 0.1893 0.071 Uiso 1 1 calc R U . . .
H02B H 0.3600 0.1324 0.1424 0.071 Uiso 1 1 calc R U . . .
C02I C 0.41729(15) -0.10642(16) 0.26932(17) 0.0681(14) Uani 1 1 d . . . . .
C02J C 0.31825(15) 0.15014(16) 0.39078(15) 0.0592(12) Uani 1 1 d . . . . .
C02K C 0.40180(15) -0.08380(17) 0.23437(16) 0.0696(15) Uani 1 1 d . . . . .
H02K H 0.3933 -0.0979 0.2100 0.084 Uiso 1 1 calc R U . . .
C02L C 0.59642(13) 0.10858(16) 0.41111(14) 0.0585(12) Uani 1 1 d . . . . .
H02L H 0.6147 0.0905 0.4083 0.070 Uiso 1 1 calc R U . . .
C02M C 0.55275(14) -0.02695(17) 0.38806(14) 0.0588(12) Uani 1 1 d . . . . .
C02N C 0.39066(13) 0.54683(18) 0.24199(16) 0.0642(14) Uani 1 1 d . . . . .
C02O C 0.54769(13) 0.07964(17) 0.34742(14) 0.0585(12) Uani 1 1 d . . . . .
H02D H 0.5265 0.0918 0.3247 0.070 Uiso 1 1 calc R U . . .
H02E H 0.5698 0.0758 0.3400 0.070 Uiso 1 1 calc R U . . .
C02P C 0.25194(14) 0.17242(18) 0.30327(17) 0.0663(14) Uani 1 1 d . . . . .
H02P H 0.2371 0.1594 0.3153 0.080 Uiso 1 1 calc R U . . .
C02Q C 0.46245(16) 0.55674(17) 0.32903(15) 0.0664(14) Uani 1 1 d . . . . .
C02R C 0.22985(15) 0.35054(17) 0.33193(16) 0.0641(13) Uani 1 1 d . . . . .
H02R H 0.2057 0.3379 0.3183 0.077 Uiso 1 1 calc R U . . .
C02S C 0.24935(15) 0.32930(17) 0.27621(15) 0.0643(13) Uani 1 1 d . . . . .
H02F H 0.2682 0.3068 0.2839 0.077 Uiso 1 1 calc R U . . .
H02G H 0.2236 0.3167 0.2673 0.077 Uiso 1 1 calc R U . . .
C02T C 0.39235(15) 0.55689(18) 0.28252(16) 0.0649(13) Uani 1 1 d . . . . .
H02H H 0.3908 0.5314 0.2960 0.078 Uiso 1 1 calc R U . . .
H02I H 0.3699 0.5738 0.2799 0.078 Uiso 1 1 calc R U . . .
C02U C 0.23348(14) 0.19955(17) 0.27291(16) 0.0648(14) Uani 1 1 d . . . . .
C02V C 0.23825(16) 0.36570(16) 0.36964(16) 0.0650(13) Uani 1 1 d . . . . .
C18 C 0.22016(14) 0.38308(19) 0.17721(16) 0.0695(15) Uani 1 1 d . . . . .
C02X C 0.33969(15) 0.18933(16) 0.46299(15) 0.0621(13) Uani 1 1 d . . . . .
H02X H 0.3469 0.2027 0.4876 0.075 Uiso 1 1 calc R U . . .
C02Y C 0.38843(15) -0.01858(16) 0.19587(15) 0.0638(13) Uani 1 1 d . . . . .
H02J H 0.3806 -0.0389 0.1745 0.077 Uiso 1 1 calc R U . . .
H02M H 0.4125 -0.0061 0.1967 0.077 Uiso 1 1 calc R U . . .
C02Z C 0.51373(14) -0.03485(16) 0.37648(14) 0.0581(12) Uani 1 1 d . . . . .
H02Z H 0.5063 -0.0603 0.3833 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4351(12) -0.1665(13) 0.2390(10) 0.092(14) Uani 0.168(12) 1 d D U P A 2
H20A H 0.4537 -0.1471 0.2368 0.138 Uiso 0.168(12) 1 calc R U P A 2
H20B H 0.4130 -0.1683 0.2137 0.138 Uiso 0.168(12) 1 calc R U P A 2
H20C H 0.4471 -0.1932 0.2460 0.138 Uiso 0.168(12) 1 calc R U P A 2
C03B C 0.36420(14) 0.40533(18) 0.18468(15) 0.0651(14) Uani 1 1 d . . . . .
C03C C 0.30706(14) 0.13250(16) 0.35003(15) 0.0609(13) Uani 1 1 d . . . . .
H03A H 0.2877 0.1109 0.3461 0.073 Uiso 1 1 calc R U . . .
H03B H 0.3300 0.1197 0.3483 0.073 Uiso 1 1 calc R U . . .
C03D C 0.40991(13) 0.46001(17) 0.18312(15) 0.0621(13) Uani 1 1 d . . . . .
H03C H 0.4281 0.4467 0.2072 0.075 Uiso 1 1 calc R U . . .
H03D H 0.4235 0.4646 0.1655 0.075 Uiso 1 1 calc R U . . .
C03E C 0.38380(14) 0.5305(2) 0.16518(16) 0.0699(15) Uani 1 1 d . . . . .
H03E H 0.3820 0.5252 0.1393 0.084 Uiso 1 1 calc R U . . .
C03F C 0.42936(15) 0.57972(17) 0.30784(15) 0.0656(14) Uani 1 1 d . . . . .
C03G C 0.33308(13) 0.37887(18) 0.16550(15) 0.0648(14) Uani 1 1 d . . . . .
C03H C 0.30513(16) 0.18342(17) 0.13354(15) 0.0668(14) Uani 1 1 d . . . . .
H03H H 0.3045 0.1748 0.1088 0.080 Uiso 1 1 calc R U . . .
C03I C 0.36906(16) 0.37557(17) 0.41645(16) 0.0670(14) Uani 1 1 d . . . . .
C03J C 0.45050(15) 0.30734(17) 0.41594(16) 0.0691(15) Uani 1 1 d . . . . .
H03F H 0.4405 0.3078 0.3869 0.083 Uiso 1 1 calc R U . . .
H03G H 0.4520 0.2786 0.4242 0.083 Uiso 1 1 calc R U . . .
C03L C 0.58100(14) 0.16067(17) 0.44574(15) 0.0636(13) Uani 1 1 d . . . . .
H03L H 0.5888 0.1793 0.4670 0.076 Uiso 1 1 calc R U . . .
C03M C 0.32111(14) 0.34782(18) 0.18858(16) 0.0650(14) Uani 1 1 d . . . . .
H03I H 0.3432 0.3430 0.2138 0.078 Uiso 1 1 calc R U . . .
H03J H 0.3157 0.3220 0.1738 0.078 Uiso 1 1 calc R U . . .
C03N C 0.28281(16) 0.21681(19) 0.13465(16) 0.0737(16) Uani 1 1 d . . . . .
C03O C 0.49118(15) 0.32509(17) 0.43228(17) 0.0707(15) Uani 1 1 d . . . . .
C03P C 0.50292(15) 0.16582(18) 0.51778(15) 0.0680(14) Uani 1 1 d . . . . .
C03Q C 0.33993(16) 0.40591(17) 0.39283(17) 0.0698(15) Uani 1 1 d . . . . .
H03K H 0.3485 0.4181 0.3732 0.084 Uiso 1 1 calc R U . . .
H03M H 0.3387 0.4279 0.4105 0.084 Uiso 1 1 calc R U . . .
C03R C 0.42312(19) 0.32076(19) 0.46585(16) 0.0789(17) Uani 1 1 d . . . . .
H03R H 0.4416 0.3023 0.4826 0.095 Uiso 1 1 calc R U . . .
C03S C 0.37615(14) 0.57541(19) 0.21190(16) 0.0677(14) Uani 1 1 d . . . . .
H03S H 0.3688 0.6013 0.2178 0.081 Uiso 1 1 calc R U . . .
C03T C 0.37205(15) 0.5674(2) 0.17336(17) 0.0749(16) Uani 1 1 d . . . . .
C03U C 0.46550(16) 0.17751(18) 0.50733(15) 0.0667(14) Uani 1 1 d . . . . .
H03U H 0.4547 0.1758 0.5265 0.080 Uiso 1 1 calc R U . . .
C03V C 0.40380(15) 0.21006(18) 0.46210(16) 0.0662(14) Uani 1 1 d . . . . .
H03N H 0.4003 0.2328 0.4435 0.079 Uiso 1 1 calc R U . . .
H03O H 0.4055 0.2223 0.4871 0.079 Uiso 1 1 calc R U . . .
C03W C 0.27244(17) 0.17997(19) 0.46250(17) 0.0723(15) Uani 1 1 d . . . . .
C03X C 0.31610(14) 0.3804(2) 0.12477(17) 0.0745(16) Uani 1 1 d . . . . .
H03X H 0.2955 0.3622 0.1116 0.089 Uiso 1 1 calc R U . . .
C03Y C 0.58298(16) -0.05837(19) 0.41221(17) 0.0718(15) Uani 1 1 d . . . . .
C03Z C 0.64898(16) 0.1316(2) 0.47467(18) 0.0831(18) Uani 1 1 d . . . . .
C47 C 0.2552(7) 0.0228(7) 0.1061(8) 0.088(7) Uani 0.350(15) 1 d . U P C 2
C04A C 0.57634(17) -0.09707(19) 0.3882(2) 0.0820(17) Uani 1 1 d . . . . .
H04A H 0.5499 -0.1063 0.3811 0.123 Uiso 1 1 calc R U . . .
H04B H 0.5941 -0.1181 0.4038 0.123 Uiso 1 1 calc R U . . .
H04C H 0.5807 -0.0918 0.3643 0.123 Uiso 1 1 calc R U . . .
C04B C 0.19070(15) 0.2094(2) 0.2606(2) 0.0828(18) Uani 1 1 d . . . . .
C04C C 0.3717(2) 0.3662(2) 0.45440(18) 0.0826(18) Uani 1 1 d . . . . .
H04D H 0.3546 0.3794 0.4636 0.099 Uiso 1 1 calc R U . . .
C04D C 0.50006(16) 0.3585(2) 0.41556(19) 0.0847(19) Uani 1 1 d . . . . .
C04E C 0.2577(2) 0.2384(2) 0.09563(19) 0.107(3) Uani 1 1 d . . . . .
C04F C 0.3977(2) 0.3390(2) 0.47920(17) 0.089(2) Uani 1 1 d . . . . .
C04G C 0.36894(16) 0.06889(19) 0.31930(18) 0.0720(15) Uani 1 1 d . . . . .
C5 C 0.53467(18) 0.55008(19) 0.3636(2) 0.099(2) Uani 1 1 d . . . . .
H5A H 0.5369 0.5374 0.3403 0.119 Uiso 1 1 calc R U . D 1
H5B H 0.5564 0.5693 0.3746 0.119 Uiso 1 1 calc R U . D 1
C04J C 0.53755(17) 0.37115(19) 0.4249(2) 0.092(2) Uani 1 1 d . . . . .
C04M C 0.2230(2) 0.3786(2) 0.42926(19) 0.0884(18) Uani 1 1 d . . . . .
H04E H 0.2282 0.4076 0.4283 0.133 Uiso 1 1 calc R U . . .
H04F H 0.2465 0.3646 0.4462 0.133 Uiso 1 1 calc R U . . .
H04G H 0.2032 0.3749 0.4398 0.133 Uiso 1 1 calc R U . . .
C04N C 0.2572(2) 0.1383(2) 0.4676(2) 0.089(2) Uani 1 1 d . . . . .
H04H H 0.2786 0.1213 0.4842 0.134 Uiso 1 1 calc R U . . .
H04I H 0.2444 0.1255 0.4418 0.134 Uiso 1 1 calc R U . . .
H04J H 0.2388 0.1415 0.4799 0.134 Uiso 1 1 calc R U . . .
C04O C 0.4683(2) 0.0613(2) 0.42702(18) 0.0849(18) Uani 1 1 d . . . . .
H04O H 0.4556 0.0356 0.4137 0.102 Uiso 1 1 calc R U . . .
C04P C 0.30635(18) 0.4088(3) 0.05711(19) 0.098(2) Uani 1 1 d D . . . .
C04Q C 0.1993(2) 0.3163(2) 0.3890(2) 0.093(2) Uani 1 1 d . . . . .
H04K H 0.1843 0.3125 0.4050 0.139 Uiso 1 1 calc R U . . .
H04L H 0.2231 0.3005 0.4002 0.139 Uiso 1 1 calc R U . . .
H04M H 0.1843 0.3071 0.3621 0.139 Uiso 1 1 calc R U . . .
C04R C 0.4330(2) 0.6211(2) 0.30741(19) 0.090(2) Uani 1 1 d . . . . .
H04R H 0.4109 0.6371 0.2938 0.108 Uiso 1 1 calc R U . . .
C04S C 0.28928(19) 0.2015(2) 0.50294(18) 0.0841(18) Uani 1 1 d . . . . .
H04N H 0.2696 0.2032 0.5138 0.126 Uiso 1 1 calc R U . . .
H04P H 0.2976 0.2289 0.4997 0.126 Uiso 1 1 calc R U . . .
H04Q H 0.3113 0.1860 0.5209 0.126 Uiso 1 1 calc R U . . .
C04T C 0.55821(18) 0.3199(2) 0.4768(2) 0.103(3) Uani 1 1 d . . . . .
C04U C 0.57817(19) -0.0665(2) 0.45045(19) 0.090(2) Uani 1 1 d . . . . .
H04S H 0.5876 -0.0431 0.4680 0.135 Uiso 1 1 calc R U . . .
H04T H 0.5928 -0.0907 0.4631 0.135 Uiso 1 1 calc R U . . .
H04U H 0.5510 -0.0708 0.4449 0.135 Uiso 1 1 calc R U . . .
C04V C 0.17175(19) 0.3843(2) 0.3626(2) 0.0892(19) Uani 1 1 d . . . . .
H04V H 0.1770 0.4135 0.3640 0.134 Uiso 1 1 calc R U . . .
H04W H 0.1516 0.3788 0.3722 0.134 Uiso 1 1 calc R U . . .
H04X H 0.1632 0.3752 0.3352 0.134 Uiso 1 1 calc R U . . .
C04W C 0.34816(19) 0.5854(2) 0.10115(19) 0.097(2) Uani 1 1 d . . . . .
H04Y H 0.3363 0.6070 0.0820 0.145 Uiso 1 1 calc R U . . .
H H 0.3309 0.5619 0.0950 0.145 Uiso 1 1 calc R U . . .
HA H 0.3726 0.5774 0.1000 0.145 Uiso 1 1 calc R U . . .
C04X C 0.17484(15) 0.2367(2) 0.2249(2) 0.090(2) Uani 1 1 d . . . . .
H04Z H 0.1891 0.2623 0.2304 0.135 Uiso 1 1 calc R U . . .
HB H 0.1477 0.2422 0.2186 0.135 Uiso 1 1 calc R U . . .
HC H 0.1775 0.2232 0.2025 0.135 Uiso 1 1 calc R U . . .
C04Y C 0.23924(19) 0.2058(2) 0.4343(2) 0.092(2) Uani 1 1 d . . . . .
H04 H 0.2283 0.1925 0.4085 0.139 Uiso 1 1 calc R U . . .
HD H 0.2489 0.2327 0.4315 0.139 Uiso 1 1 calc R U . . .
HE H 0.2194 0.2086 0.4448 0.139 Uiso 1 1 calc R U . . .
C04Z C 0.5391(2) 0.1064(2) 0.5569(2) 0.097(2) Uani 1 1 d . . . . .
H1 H 0.5156 0.0905 0.5440 0.146 Uiso 1 1 calc R U . . .
HF H 0.5533 0.0957 0.5834 0.146 Uiso 1 1 calc R U . . .
HG H 0.5550 0.1045 0.5416 0.146 Uiso 1 1 calc R U . . .
C21 C 0.2319(6) 0.0586(7) 0.0834(8) 0.107(8) Uani 0.350(15) 1 d . U P C 2
H21A H 0.2476 0.0750 0.0733 0.160 Uiso 0.350(15) 1 calc R U P C 2
H21B H 0.2240 0.0752 0.1008 0.160 Uiso 0.350(15) 1 calc R U P C 2
H21C H 0.2091 0.0487 0.0614 0.160 Uiso 0.350(15) 1 calc R U P C 2
C05A C 0.4712(3) 0.6869(3) 0.3234(3) 0.140(4) Uani 1 1 d . . . . .
C05B C 0.34370(18) 0.0328(2) 0.3169(2) 0.093(2) Uani 1 1 d . . . . .
H05A H 0.3198 0.0420 0.3185 0.139 Uiso 1 1 calc R U . . .
H05B H 0.3571 0.0142 0.3387 0.139 Uiso 1 1 calc R U . . .
H05C H 0.3378 0.0187 0.2919 0.139 Uiso 1 1 calc R U . . .
C05C C 0.4663(2) -0.1615(2) 0.2918(2) 0.083(3) Uani 0.832(12) 1 d D . P A 1
H05D H 0.4757 -0.1494 0.3181 0.124 Uiso 0.832(12) 1 calc R U P A 1
H05E H 0.4801 -0.1497 0.2769 0.124 Uiso 0.832(12) 1 calc R U P A 1
H05F H 0.4705 -0.1909 0.2941 0.124 Uiso 0.832(12) 1 calc R U P A 1
C05D C 0.4455(2) 0.0775(2) 0.4477(2) 0.099(2) Uani 1 1 d . . . . .
H05G H 0.4443 0.0575 0.4667 0.149 Uiso 1 1 calc R U . . .
H05H H 0.4194 0.0836 0.4288 0.149 Uiso 1 1 calc R U . . .
H05I H 0.4575 0.1025 0.4616 0.149 Uiso 1 1 calc R U . . .
C17 C 0.1535(2) 0.4120(3) 0.1601(2) 0.114(3) Uani 1 1 d . . . . .
H17A H 0.1438 0.3863 0.1659 0.171 Uiso 1 1 calc R U . . .
H17B H 0.1326 0.4265 0.1395 0.171 Uiso 1 1 calc R U . . .
H17C H 0.1635 0.4287 0.1839 0.171 Uiso 1 1 calc R U . . .
C05F C 0.18499(18) 0.2295(3) 0.2948(3) 0.110(3) Uani 1 1 d . . . . .
H05J H 0.1920 0.2105 0.3169 0.166 Uiso 1 1 calc R U . . .
H05K H 0.1580 0.2374 0.2867 0.166 Uiso 1 1 calc R U . . .
H05L H 0.2012 0.2538 0.3030 0.166 Uiso 1 1 calc R U . . .
C05G C 0.2355(2) 0.2074(3) 0.0656(2) 0.132(4) Uani 1 1 d . . . . .
H05M H 0.2533 0.1905 0.0589 0.197 Uiso 1 1 calc R U . . .
H05N H 0.2178 0.2212 0.0420 0.197 Uiso 1 1 calc R U . . .
H05O H 0.2210 0.1902 0.0764 0.197 Uiso 1 1 calc R U . . .
C05H C 0.3081(2) 0.4817(3) 0.2343(3) 0.111(3) Uani 1 1 d . . . . .
H05P H 0.3201 0.5059 0.2509 0.134 Uiso 1 1 calc R U . . .
C05I C 0.5095(2) 0.0515(2) 0.4520(2) 0.103(2) Uani 1 1 d . . . . .
H05Q H 0.5233 0.0765 0.4633 0.154 Uiso 1 1 calc R U . . .
H05R H 0.5213 0.0384 0.4358 0.154 Uiso 1 1 calc R U . . .
H05S H 0.5107 0.0330 0.4732 0.154 Uiso 1 1 calc R U . . .
C05K C 0.3915(2) 0.4683(3) 0.3487(2) 0.102(2) Uani 1 1 d . . . . .
C05M C 0.3987(4) 0.3286(3) 0.5201(2) 0.141(4) Uani 1 1 d . . . . .
C05N C 0.6558(2) 0.1577(3) 0.5097(2) 0.132(3) Uani 1 1 d . . . . .
H05T H 0.6375 0.1506 0.5213 0.198 Uiso 1 1 calc R U . . .
H05U H 0.6525 0.1862 0.5017 0.198 Uiso 1 1 calc R U . . .
H05V H 0.6820 0.1533 0.5292 0.198 Uiso 1 1 calc R U . . .
C05O C 0.3825(3) 0.6357(2) 0.1515(3) 0.135(4) Uani 1 1 d . . . . .
H05W H 0.4077 0.6263 0.1535 0.202 Uiso 1 1 calc R U . . .
H05X H 0.3849 0.6475 0.1766 0.202 Uiso 1 1 calc R U . . .
H05Y H 0.3726 0.6562 0.1307 0.202 Uiso 1 1 calc R U . . .
C05R C 0.3878(3) 0.5080(2) 0.3704(2) 0.113(3) Uani 1 1 d . . . . .
H05Z H 0.3699 0.5267 0.3514 0.170 Uiso 1 1 calc R U . . .
HH H 0.4130 0.5210 0.3828 0.170 Uiso 1 1 calc R U . . .
HI H 0.3783 0.5011 0.3907 0.170 Uiso 1 1 calc R U . . .
C05V C 0.2795(3) 0.4629(3) 0.2505(3) 0.142(4) Uani 1 1 d . . . . .
H05 H 0.2705 0.4366 0.2379 0.214 Uiso 1 1 calc R U . . .
HJ H 0.2576 0.4812 0.2447 0.214 Uiso 1 1 calc R U . . .
HK H 0.2925 0.4592 0.2790 0.214 Uiso 1 1 calc R U . . .
C05W C 0.2927(3) 0.4956(4) 0.1912(3) 0.153(4) Uani 1 1 d . . . . .
H2 H 0.3140 0.5050 0.1848 0.230 Uiso 1 1 calc R U . . .
HL H 0.2743 0.5178 0.1872 0.230 Uiso 1 1 calc R U . . .
HM H 0.2798 0.4728 0.1740 0.230 Uiso 1 1 calc R U . . .
C05X C 0.6547(3) 0.0884(3) 0.4945(3) 0.152(4) Uani 1 1 d . . . . .
H3 H 0.6785 0.0882 0.5183 0.228 Uiso 1 1 calc R U . . .
HN H 0.6562 0.0679 0.4761 0.228 Uiso 1 1 calc R U . . .
HO H 0.6329 0.0824 0.5015 0.228 Uiso 1 1 calc R U . . .
C05Y C 0.2857(3) 0.2591(3) 0.0784(3) 0.141(4) Uani 1 1 d . . . . .
H4 H 0.3039 0.2768 0.0984 0.212 Uiso 1 1 calc R U . . .
HP H 0.2706 0.2751 0.0551 0.212 Uiso 1 1 calc R U . . .
HQ H 0.2999 0.2380 0.0711 0.212 Uiso 1 1 calc R U . . .
C05Z C 0.4541(3) 0.7010(3) 0.2807(3) 0.141(4) Uani 1 1 d . . . . .
H5 H 0.4634 0.6836 0.2650 0.212 Uiso 1 1 calc R U . . .
HR H 0.4617 0.7292 0.2793 0.212 Uiso 1 1 calc R U . . .
HS H 0.4260 0.6993 0.2706 0.212 Uiso 1 1 calc R U . . .
C24 C 0.2602(8) 0.0000(9) 0.0721(8) 0.124(10) Uani 0.350(15) 1 d . U P C 2
H24A H 0.2406 0.0091 0.0471 0.186 Uiso 0.350(15) 1 calc R U P C 2
H24B H 0.2575 -0.0292 0.0751 0.186 Uiso 0.350(15) 1 calc R U P C 2
H24C H 0.2857 0.0057 0.0726 0.186 Uiso 0.350(15) 1 calc R U P C 2
C06A C 0.4243(4) 0.2949(4) 0.5405(2) 0.180(6) Uani 1 1 d . . . . .
H06A H 0.4194 0.2869 0.5635 0.270 Uiso 1 1 calc R U . . .
H06B H 0.4511 0.3035 0.5488 0.270 Uiso 1 1 calc R U . . .
H06C H 0.4195 0.2717 0.5226 0.270 Uiso 1 1 calc R U . . .
C16 C 0.1954(3) 0.4439(3) 0.1332(3) 0.156(4) Uani 1 1 d . U . . .
H16A H 0.1728 0.4549 0.1117 0.233 Uiso 1 1 calc R U . . .
H16B H 0.2161 0.4399 0.1241 0.233 Uiso 1 1 calc R U . . .
H16C H 0.2038 0.4629 0.1553 0.233 Uiso 1 1 calc R U . . .
C06H C 0.3561(4) 0.3113(5) 0.5124(3) 0.220(8) Uani 1 1 d . . . . .
H06D H 0.3511 0.2867 0.4963 0.330 Uiso 1 1 calc R U . . .
H06E H 0.3368 0.3319 0.4986 0.330 Uiso 1 1 calc R U . . .
H06F H 0.3546 0.3050 0.5376 0.330 Uiso 1 1 calc R U . . .
C06L C 0.3250(4) 0.4398(6) 0.0388(3) 0.119(7) Uani 0.600(15) 1 d D . P B 1
H06G H 0.3087 0.4433 0.0109 0.178 Uiso 0.600(15) 1 calc R U P B 1
H06H H 0.3503 0.4299 0.0416 0.178 Uiso 0.600(15) 1 calc R U P B 1
H06I H 0.3278 0.4659 0.0523 0.178 Uiso 0.600(15) 1 calc R U P B 1
C51 C 0.6169(4) 0.2804(4) 0.4912(4) 0.130(6) Uani 0.570(13) 1 d D U P E 1
H51A H 0.6396 0.2677 0.5112 0.195 Uiso 0.570(13) 1 calc R U P E 1
H51B H 0.6249 0.3020 0.4779 0.195 Uiso 0.570(13) 1 calc R U P E 1
H51C H 0.6021 0.2600 0.4719 0.195 Uiso 0.570(13) 1 calc R U P E 1
C43 C 0.2381(7) -0.0045(9) 0.1240(10) 0.097(8) Uani 0.350(15) 1 d . U P C 2
H43A H 0.2422 0.0054 0.1503 0.145 Uiso 0.350(15) 1 calc R U P C 2
H43B H 0.2498 -0.0314 0.1260 0.145 Uiso 0.350(15) 1 calc R U P C 2
H43C H 0.2105 -0.0063 0.1079 0.145 Uiso 0.350(15) 1 calc R U P C 2
C22 C 0.2204(3) 0.0577(4) 0.1137(6) 0.119(6) Uani 0.650(15) 1 d . U P C 1
H22A H 0.2307 0.0767 0.0999 0.179 Uiso 0.650(15) 1 calc R U P C 1
H22B H 0.2186 0.0713 0.1364 0.179 Uiso 0.650(15) 1 calc R U P C 1
H22C H 0.1949 0.0487 0.0958 0.179 Uiso 0.650(15) 1 calc R U P C 1
C34 C 0.2467(3) 0.0216(4) 0.1274(4) 0.079(3) Uani 0.650(15) 1 d . U P C 1
C30 C 0.2432(4) -0.0057(4) 0.0935(5) 0.099(4) Uani 0.650(15) 1 d . U P C 1
H30A H 0.2170 -0.0165 0.0815 0.149 Uiso 0.650(15) 1 calc R U P C 1
H30B H 0.2614 -0.0283 0.1031 0.149 Uiso 0.650(15) 1 calc R U P C 1
H30C H 0.2489 0.0098 0.0739 0.149 Uiso 0.650(15) 1 calc R U P C 1
C35 C 0.3179(3) 0.0053(3) 0.1648(3) 0.053(3) Uani 0.650(15) 1 d . . P C 1
H35 H 0.3107 -0.0225 0.1630 0.063 Uiso 0.650(15) 1 calc R U P C 1
C27 C 0.2891(5) 0.0335(6) 0.1492(5) 0.072(4) Uani 0.650(15) 1 d . . P C 1
C13 C 0.3009(3) 0.0745(5) 0.1498(4) 0.055(3) Uani 0.650(15) 1 d . . P C 1
H13 H 0.2821 0.0949 0.1381 0.066 Uiso 0.650(15) 1 calc R U P C 1
C014 C 0.5000 0.0401(2) 0.2500 0.0466(15) Uani 1 2 d S T P . .
C015 C 0.5000 0.0858(2) 0.2500 0.0451(14) Uani 1 2 d S T P . .
C016 C 0.35962(12) 0.26910(15) 0.34641(13) 0.0485(11) Uani 1 1 d . . . . .
C017 C 0.5000 0.4952(2) 0.2500 0.0586(19) Uani 1 2 d S T P . .
C018 C 0.42633(13) -0.04260(16) 0.30566(15) 0.0558(12) Uani 1 1 d . . . . .
C48 C 0.5744(5) 0.3037(7) 0.5473(5) 0.134(6) Uani 0.430(13) 1 d D U P E 2
H48A H 0.5925 0.2898 0.5706 0.200 Uiso 0.430(13) 1 calc R U P E 2
H48B H 0.5491 0.2910 0.5390 0.200 Uiso 0.430(13) 1 calc R U P E 2
H48C H 0.5726 0.3323 0.5535 0.200 Uiso 0.430(13) 1 calc R U P E 2
C50 C 0.5955(7) 0.2609(5) 0.5130(7) 0.097(6) Uani 0.430(13) 1 d D U P E 2
H50A H 0.5911 0.2522 0.4863 0.146 Uiso 0.430(13) 1 calc R U P E 2
H50B H 0.5781 0.2461 0.5221 0.146 Uiso 0.430(13) 1 calc R U P E 2
H50C H 0.6222 0.2551 0.5306 0.146 Uiso 0.430(13) 1 calc R U P E 2
C020 C 0.25538(14) 0.35321(16) 0.31338(15) 0.0601(13) Uani 1 1 d . . . . .
C021 C 0.25206(14) 0.34950(16) 0.24103(15) 0.0603(13) Uani 1 1 d . . . . .
C52 C 0.6242(6) 0.3239(8) 0.5318(9) 0.099(6) Uani 0.430(13) 1 d D U P E 2
H52A H 0.6390 0.3129 0.5580 0.148 Uiso 0.430(13) 1 calc R U P E 2
H52B H 0.6178 0.3523 0.5340 0.148 Uiso 0.430(13) 1 calc R U P E 2
H52C H 0.6394 0.3221 0.5158 0.148 Uiso 0.430(13) 1 calc R U P E 2
C8 C 0.5699(2) 0.4550(3) 0.4485(2) 0.120(3) Uani 1 1 d . U . F 1
H8 H 0.5791 0.4340 0.4675 0.144 Uiso 1 1 calc R U . F 1
C022 C 0.42884(14) -0.08439(16) 0.30449(16) 0.0629(13) Uani 1 1 d . . . . .
H022 H 0.4388 -0.0988 0.3286 0.075 Uiso 1 1 calc R U . . .
C023 C 0.44237(15) 0.19191(17) 0.46988(15) 0.0618(13) Uani 1 1 d . . . . .
C2 C 0.5486(2) 0.4447(2) 0.4113(2) 0.109(3) Uani 1 1 d . U . F 1
C23 C 0.5890(2) 0.3005(3) 0.5132(3) 0.124(3) Uani 1 1 d D U . . .
C024 C 0.32828(14) 0.16216(15) 0.16718(14) 0.0569(12) Uani 1 1 d . . . . .
C025 C 0.48504(13) -0.00737(16) 0.35538(13) 0.0530(11) Uani 1 1 d . . . . .
C25 C 0.2650(3) 0.4228(6) 0.0476(4) 0.132(7) Uani 0.600(15) 1 d D . P B 1
H25A H 0.2654 0.4492 0.0598 0.198 Uiso 0.600(15) 1 calc R U P B 1
H25B H 0.2521 0.4029 0.0579 0.198 Uiso 0.600(15) 1 calc R U P B 1
H25C H 0.2512 0.4250 0.0191 0.198 Uiso 0.600(15) 1 calc R U P B 1
C026 C 0.51548(14) 0.19235(16) 0.42225(14) 0.0567(12) Uani 1 1 d . . . . .
H02N H 0.4943 0.1954 0.3961 0.068 Uiso 1 1 calc R U . . .
H02O H 0.5288 0.2188 0.4291 0.068 Uiso 1 1 calc R U . . .
C49 C 0.5809(5) 0.2640(4) 0.5241(5) 0.113(5) Uani 0.570(13) 1 d D U P E 1
H49A H 0.5632 0.2494 0.5010 0.169 Uiso 0.570(13) 1 calc R U P E 1
H49B H 0.5690 0.2675 0.5431 0.169 Uiso 0.570(13) 1 calc R U P E 1
H49C H 0.6047 0.2483 0.5363 0.169 Uiso 0.570(13) 1 calc R U P E 1
C027 C 0.56240(14) 0.00990(17) 0.37703(14) 0.0597(13) Uani 1 1 d . . . . .
H027 H 0.5888 0.0157 0.3836 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6155(3) 0.4706(4) 0.5303(3) 0.168(5) Uani 1 1 d . . . F 1
H12A H 0.5924 0.4547 0.5261 0.252 Uiso 1 1 calc R U . F 1
H12B H 0.6269 0.4799 0.5577 0.252 Uiso 1 1 calc R U . F 1
H12C H 0.6341 0.4537 0.5248 0.252 Uiso 1 1 calc R U . F 1
C028 C 0.35539(14) 0.16499(16) 0.41065(14) 0.0567(12) Uani 1 1 d . . . . .
C28 C 0.6773(2) 0.1366(4) 0.4577(2) 0.159(4) Uani 1 1 d . U . . .
H28A H 0.6764 0.1645 0.4483 0.239 Uiso 1 1 calc R U . . .
H28B H 0.6717 0.1178 0.4357 0.239 Uiso 1 1 calc R U . . .
H28C H 0.7030 0.1309 0.4777 0.239 Uiso 1 1 calc R U . . .
C029 C 0.31626(13) 0.23005(15) 0.24527(14) 0.0553(12) Uani 1 1 d . . . . .
H02Q H 0.3083 0.2589 0.2413 0.066 Uiso 1 1 calc R U . . .
H02S H 0.3440 0.2294 0.2621 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3349(4) 0.4021(7) 0.0380(4) 0.086(6) Uani 0.400(15) 1 d D U P B 2
H29A H 0.3216 0.4046 0.0095 0.129 Uiso 0.400(15) 1 calc R U P B 2
H29B H 0.3460 0.3748 0.0446 0.129 Uiso 0.400(15) 1 calc R U P B 2
H29C H 0.3554 0.4224 0.0478 0.129 Uiso 0.400(15) 1 calc R U P B 2
C10 C 0.6050(3) 0.5072(3) 0.5029(3) 0.132(3) Uani 1 1 d . . . F 1
C030 C 0.22036(14) 0.36866(18) 0.21256(16) 0.0655(14) Uani 1 1 d . . . . .
H030 H 0.1978 0.3720 0.2176 0.079 Uiso 1 1 calc R U . . .
C031 C 0.29274(15) 0.15467(17) 0.40854(15) 0.0646(13) Uani 1 1 d . . . . .
H031 H 0.2675 0.1442 0.3958 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2764(5) 0.3733(6) 0.0397(4) 0.095(6) Uani 0.400(15) 1 d D U P B 2
H31A H 0.2597 0.3718 0.0541 0.142 Uiso 0.400(15) 1 calc R U P B 2
H31B H 0.2902 0.3475 0.0424 0.142 Uiso 0.400(15) 1 calc R U P B 2
H31C H 0.2609 0.3786 0.0119 0.142 Uiso 0.400(15) 1 calc R U P B 2
C32 C 0.3104(6) 0.3680(5) 0.0409(4) 0.137(7) Uani 0.600(15) 1 d D U P B 1
H32A H 0.3012 0.3697 0.0122 0.206 Uiso 0.600(15) 1 calc R U P B 1
H32B H 0.2951 0.3479 0.0479 0.206 Uiso 0.600(15) 1 calc R U P B 1
H32C H 0.3374 0.3598 0.0520 0.206 Uiso 0.600(15) 1 calc R U P B 1
C032 C 0.25340(13) 0.37695(18) 0.17033(15) 0.0659(14) Uani 1 1 d . . . . .
H032 H 0.2537 0.3858 0.1461 0.079 Uiso 1 1 calc R U . . .
C033 C 0.35774(14) 0.01484(16) 0.18332(15) 0.0633(13) Uani 1 1 d . . . . .
C4 C 0.5413(2) 0.5168(2) 0.3937(2) 0.120(3) Uani 1 1 d . U . F 1
C034 C 0.27353(16) 0.38444(17) 0.38827(16) 0.0656(14) Uani 1 1 d . . . . .
H034 H 0.2799 0.3949 0.4140 0.079 Uiso 1 1 calc R U . . .
C035 C 0.60780(14) 0.13353(18) 0.44337(15) 0.0660(14) Uani 1 1 d . . . . .
C6 C 0.5651(3) 0.5241(3) 0.4309(2) 0.120(2) Uani 1 1 d . U . F 1
H6 H 0.5732 0.5514 0.4379 0.144 Uiso 1 1 calc R U . F 1
C036 C 0.42254(15) 0.32858(17) 0.42832(15) 0.0669(14) Uani 1 1 d . . . . .
C7 C 0.5792(2) 0.4942(3) 0.4607(2) 0.112(2) Uani 1 1 d . U . F 1
C037 C 0.37645(14) 0.43173(18) 0.16288(15) 0.0648(14) Uani 1 1 d . . . . .
C038 C 0.25531(13) 0.21753(16) 0.25476(15) 0.0603(13) Uani 1 1 d . . . . .
H038 H 0.2434 0.2360 0.2338 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5801(2) 0.5361(3) 0.5203(2) 0.117(3) Uani 1 1 d . . . F 1
H9A H 0.5554 0.5231 0.5155 0.175 Uiso 1 1 calc R U . F 1
H9B H 0.5758 0.5626 0.5073 0.175 Uiso 1 1 calc R U . F 1
H9C H 0.5944 0.5397 0.5487 0.175 Uiso 1 1 calc R U . F 1
C039 C 0.20906(17) 0.36106(18) 0.38847(17) 0.0714(15) Uani 1 1 d . . . . .
C040 C 0.52871(17) 0.1504(2) 0.55947(17) 0.0799(17) Uani 1 1 d . . . . .
C40 C 0.2352(3) -0.0045(4) 0.1547(5) 0.109(5) Uani 0.650(15) 1 d . U P C 1
H40A H 0.2409 0.0101 0.1794 0.164 Uiso 0.650(15) 1 calc R U P C 1
H40B H 0.2497 -0.0300 0.1600 0.164 Uiso 0.650(15) 1 calc R U P C 1
H40C H 0.2077 -0.0104 0.1423 0.164 Uiso 0.650(15) 1 calc R U P C 1
C11 C 0.6413(2) 0.5260(3) 0.5039(3) 0.141(4) Uani 1 1 d . . . F 1
H11A H 0.6567 0.5356 0.5305 0.212 Uiso 1 1 calc R U . F 1
H11B H 0.6350 0.5490 0.4856 0.212 Uiso 1 1 calc R U . F 1
H11C H 0.6559 0.5058 0.4961 0.212 Uiso 1 1 calc R U . F 1
C041 C 0.49800(17) 0.57539(19) 0.34842(16) 0.0814(18) Uani 1 1 d . . . . .
C042 C 0.32724(16) 0.4065(2) 0.10236(17) 0.0848(19) Uani 1 1 d . . . . .
C42 C 0.3251(8) 0.0060(9) 0.1508(8) 0.083(8) Uani 0.350(15) 1 d . U P C 2
H42 H 0.3216 -0.0201 0.1390 0.100 Uiso 0.350(15) 1 calc R U P C 2
C043 C 0.62369(16) -0.0439(2) 0.42183(19) 0.0847(18) Uani 1 1 d . . . . .
H7 H 0.6273 -0.0394 0.3974 0.127 Uiso 1 1 calc R U . . .
HT H 0.6419 -0.0645 0.4376 0.127 Uiso 1 1 calc R U . . .
HU H 0.6281 -0.0185 0.4367 0.127 Uiso 1 1 calc R U . . .
C33 C 0.6144(6) 0.3311(6) 0.5381(7) 0.119(7) Uani 0.570(13) 1 d D U P E 1
H33A H 0.6365 0.3179 0.5585 0.178 Uiso 0.570(13) 1 calc R U P E 1
H33B H 0.6006 0.3473 0.5504 0.178 Uiso 0.570(13) 1 calc R U P E 1
H33C H 0.6234 0.3488 0.5222 0.178 Uiso 0.570(13) 1 calc R U P E 1
C44 C 0.2337(3) 0.2703(3) 0.1020(2) 0.161(5) Uani 1 1 d . U . . .
H44A H 0.2145 0.2579 0.1101 0.241 Uiso 1 1 calc R U . . .
H44B H 0.2207 0.2855 0.0775 0.241 Uiso 1 1 calc R U . . .
H44C H 0.2498 0.2889 0.1226 0.241 Uiso 1 1 calc R U . . .
C044 C 0.42199(19) -0.15255(18) 0.26983(19) 0.0826(18) Uani 1 1 d D . . . .
C45 C 0.2964(7) 0.0369(9) 0.1348(8) 0.065(8) Uani 0.350(15) 1 d . . P C 2
C15 C 0.18518(16) 0.4036(3) 0.14627(18) 0.088(2) Uani 1 1 d . . . . .
C46 C 0.3096(7) 0.0756(9) 0.1399(8) 0.062(7) Uani 0.350(15) 1 d . U P C 2
H46 H 0.2948 0.0959 0.1222 0.075 Uiso 0.350(15) 1 calc R U P C 2
C046 C 0.52023(17) 0.30621(18) 0.46301(18) 0.0822(18) Uani 1 1 d . . . . .
H046 H 0.5143 0.2833 0.4751 0.099 Uiso 1 1 calc R U . . .
C3 C 0.53462(18) 0.4758(2) 0.38405(19) 0.095(2) Uani 1 1 d . . . . .
C049 C 0.35814(14) 0.4319(2) 0.12214(16) 0.0762(17) Uani 1 1 d . . . . .
H049 H 0.3670 0.4498 0.1074 0.091 Uiso 1 1 calc R U . . .
C050 C 0.4685(2) 0.6407(2) 0.3264(2) 0.108(3) Uani 1 1 d . . . . .
C1 C 0.54709(17) 0.4026(2) 0.4006(2) 0.103(3) Uani 1 1 d . . . . .
H1A H 0.5724 0.3954 0.4004 0.123 Uiso 1 1 calc R U . F 1
H1B H 0.5280 0.4000 0.3732 0.123 Uiso 1 1 calc R U . F 1
C052 C 0.5088(2) 0.1542(3) 0.58779(18) 0.101(2) Uani 1 1 d . . . . .
H9 H 0.4857 0.1372 0.5786 0.152 Uiso 1 1 calc R U . . .
HV H 0.5016 0.1825 0.5890 0.152 Uiso 1 1 calc R U . . .
HW H 0.5263 0.1452 0.6140 0.152 Uiso 1 1 calc R U . . .
C053 C 0.16847(17) 0.1683(2) 0.2502(3) 0.111(3) Uani 1 1 d . . . . .
H10 H 0.1710 0.1564 0.2272 0.167 Uiso 1 1 calc R U . . .
HX H 0.1413 0.1731 0.2445 0.167 Uiso 1 1 calc R U . . .
HY H 0.1792 0.1497 0.2725 0.167 Uiso 1 1 calc R U . . .
C054 C 0.3553(2) 0.6004(3) 0.1418(2) 0.099(2) Uani 1 1 d . . . . .
C055 C 0.56584(18) 0.3509(2) 0.4559(2) 0.104(3) Uani 1 1 d . . . . .
H055 H 0.5918 0.3589 0.4631 0.125 Uiso 1 1 calc R U . . .
C056 C 0.4998(2) 0.6174(2) 0.3469(2) 0.108(3) Uani 1 1 d . . . . .
H056 H 0.5238 0.6304 0.3607 0.130 Uiso 1 1 calc R U . . .
C058 C 0.5648(2) 0.1771(3) 0.57618(19) 0.106(2) Uani 1 1 d . . . . .
H11 H 0.5819 0.1666 0.6019 0.160 Uiso 1 1 calc R U . . .
HZ H 0.5574 0.2050 0.5791 0.160 Uiso 1 1 calc R U . . .
H12 H 0.5780 0.1767 0.5582 0.160 Uiso 1 1 calc R U . . .
C060 C 0.4467(5) 0.7047(3) 0.3448(4) 0.187(6) Uani 1 1 d . . . . .
H06J H 0.4466 0.7344 0.3432 0.281 Uiso 1 1 calc R U . . .
H06K H 0.4577 0.6964 0.3725 0.281 Uiso 1 1 calc R U . . .
H06L H 0.4203 0.6946 0.3323 0.281 Uiso 1 1 calc R U . . .
C062 C 0.3158(3) 0.6123(4) 0.1415(3) 0.160(5) Uani 1 1 d . . . . .
H06M H 0.3038 0.6327 0.1211 0.241 Uiso 1 1 calc R U . . .
H06N H 0.3193 0.6236 0.1672 0.241 Uiso 1 1 calc R U . . .
H06O H 0.2994 0.5882 0.1362 0.241 Uiso 1 1 calc R U . . .
C063 C 0.4019(2) -0.1725(3) 0.2946(3) 0.110(4) Uani 0.832(12) 1 d D . P A 1
H06P H 0.4043 -0.2021 0.2940 0.166 Uiso 0.832(12) 1 calc R U P A 1
H06Q H 0.3746 -0.1650 0.2837 0.166 Uiso 0.832(12) 1 calc R U P A 1
H06R H 0.4140 -0.1629 0.3218 0.166 Uiso 0.832(12) 1 calc R U P A 1
C14 C 0.5125(3) 0.7022(3) 0.3407(3) 0.173(5) Uani 1 1 d . U . . .
H14A H 0.5282 0.6856 0.3307 0.259 Uiso 1 1 calc R U . . .
H14B H 0.5227 0.7002 0.3694 0.259 Uiso 1 1 calc R U . . .
H14C H 0.5131 0.7306 0.3330 0.259 Uiso 1 1 calc R U . . .
C066 C 0.4075(4) -0.1708(3) 0.2297(3) 0.135(5) Uani 0.832(12) 1 d D . P A 1
H06S H 0.4232 -0.1612 0.2158 0.202 Uiso 0.832(12) 1 calc R U P A 1
H06T H 0.3807 -0.1626 0.2151 0.202 Uiso 0.832(12) 1 calc R U P A 1
H06U H 0.4090 -0.2004 0.2318 0.202 Uiso 0.832(12) 1 calc R U P A 1
C53 C 0.1706(3) 0.3777(4) 0.1108(3) 0.164(5) Uani 1 1 d . U . . .
H53A H 0.1610 0.3521 0.1170 0.247 Uiso 1 1 calc R U . . .
H53B H 0.1914 0.3720 0.1022 0.247 Uiso 1 1 calc R U . . .
H53C H 0.1497 0.3918 0.0898 0.247 Uiso 1 1 calc R U . . .
C068 C 0.4032(4) 0.3641(3) 0.5441(2) 0.156(5) Uani 1 1 d . . . . .
H06V H 0.4029 0.3563 0.5694 0.234 Uiso 1 1 calc R U . . .
H06W H 0.3822 0.3831 0.5307 0.234 Uiso 1 1 calc R U . . .
H06X H 0.4278 0.3772 0.5484 0.234 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti2 3.2134(12) . ?
Ti1 O00V 2.117(4) 2_655 ?
Ti1 O00X 1.827(3) . ?
Ti1 O24 2.113(3) . ?
Ti1 O25 1.868(3) . ?
Ti1 O28 2.093(3) . ?
Ti1 O29 1.808(4) . ?
Ti2 Ti3 3.0809(14) . ?
Ti2 O20 1.954(4) . ?
Ti2 O22 1.844(4) . ?
Ti2 O23 1.786(5) . ?
Ti2 O24 1.991(3) . ?
Ti2 O25 2.113(3) . ?
Ti2 O26 2.175(5) . ?
Ti3 Ti4 3.1539(12) . ?
Ti3 O31 2.176(5) . ?
Ti3 O01C 1.731(4) . ?
Ti3 O20 2.037(3) . ?
Ti3 O21 2.001(3) . ?
Ti3 O25 1.909(3) . ?
Ti3 O27 1.920(5) . ?
Ti4 O16 2.107(3) . ?
Ti4 O17 2.092(3) . ?
Ti4 O18 1.842(3) . ?
Ti4 O19 1.790(3) . ?
Ti4 O20 1.875(3) . ?
Ti4 O21 2.126(3) . ?
Ti5 Ti6 3.1371(12) . ?
Ti5 O00B 2.111(3) . ?
Ti5 O11 1.880(3) . ?
Ti5 O12 1.791(3) . ?
Ti5 O13 1.828(3) . ?
Ti5 O14 2.090(3) . ?
Ti5 O15 2.112(3) . ?
Ti6 Ti7 3.0774(12) . ?
Ti6 O30 2.135(4) . ?
Ti6 O00B 1.992(3) . ?
Ti6 O00Z 1.773(3) . ?
Ti6 O3 1.949(4) . ?
Ti6 O8 1.910(3) . ?
Ti6 O11 2.016(3) . ?
Ti7 Ti8 3.2129(12) . ?
Ti7 O6 2.001(3) . ?
Ti7 O7 2.177(4) . ?
Ti7 O8 2.100(3) . ?
Ti7 O9 1.777(4) . ?
Ti7 O10 1.868(3) . ?
Ti7 O11 1.949(3) . ?
Ti8 O1 1.803(3) . ?
Ti8 O2 1.832(3) . ?
Ti8 O4 2.090(3) . ?
Ti8 O5 2.103(3) . ?
Ti8 O6 2.123(3) . ?
Ti8 O8 1.869(3) . ?
O00B C01X 1.399(5) . ?
O00V Ti1 2.117(4) 2_655 ?
O00V C01M 1.248(5) . ?
O00X C3 1.349(8) . ?
O00Z C01I 1.339(6) . ?
O1 C01F 1.363(6) . ?
O01C C04D 1.369(7) . ?
O2 C01L 1.366(5) . ?
O3 C04G 1.317(7) . ?
O4 C014 1.268(4) . ?
O5 C015 1.250(4) . ?
O6 C01D 1.384(5) . ?
O7 C04G 1.231(7) . ?
O9 C04O 1.437(7) . ?
O10 C01B 1.388(5) . ?
O12 C028 1.356(6) . ?
O13 C01Y 1.362(6) . ?
O14 C01H 1.239(6) . ?
O15 C016 1.259(6) . ?
O16 C016 1.239(6) . ?
O17 C01H 1.248(6) . ?
O18 C01S 1.375(6) . ?
O19 C01Z 1.360(6) . ?
O21 C02F 1.399(6) . ?
O22 C03B 1.375(6) . ?
O23 C05H 1.450(9) . ?
O24 C01J 1.392(6) . ?
O26 C05K 1.263(8) . ?
O27 C05K 1.272(9) . ?
O28 C017 1.253(4) . ?
O29 C02Q 1.336(6) . ?
C19 H19A 0.9798 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C044 1.56(2) . ?
C01A C01B 1.387(7) . ?
C01A C02L 1.397(7) . ?
C01A C02O 1.527(7) . ?
C01B C01K 1.409(7) . ?
C01D C01G 1.405(7) . ?
C01D C025 1.384(7) . ?
C01E C01I 1.392(7) . ?
C01E C01U 1.416(7) . ?
C01E C029 1.497(7) . ?
C01F C02E 1.386(7) . ?
C01F C018 1.403(7) . ?
C01G C02O 1.495(7) . ?
C01G C027 1.398(7) . ?
C01H C016 1.536(7) . ?
C01I C024 1.414(7) . ?
C01J C02B 1.396(7) . ?
C01J C02N 1.399(8) . ?
C01K C03L 1.389(7) . ?
C01K C026 1.494(7) . ?
C01L C01P 1.374(7) . ?
C01L C033 1.417(7) . ?
C01M O00V 1.248(5) 2_655 ?
C01M C017 1.541(11) . ?
C01N H01A 0.9900 . ?
C01N H01B 0.9900 . ?
C01N C018 1.519(7) . ?
C01N C025 1.530(6) . ?
C01O C01X 1.404(7) . ?
C01O C02P 1.390(7) . ?
C01O C03C 1.515(7) . ?
C01P C02H 1.524(7) . ?
C01P C13 1.472(13) . ?
C01P C46 1.30(3) . ?
C01Q C01Y 1.398(7) . ?
C01Q C02C 1.406(7) . ?
C01Q C026 1.519(7) . ?
C01R C01X 1.392(7) . ?
C01R C029 1.521(7) . ?
C01R C038 1.408(7) . ?
C01S C02D 1.388(7) . ?
C01S C021 1.407(7) . ?
C01U H01U 0.9500 . ?
C01U C03N 1.373(8) . ?
C01V C01Z 1.381(7) . ?
C01V C03Q 1.521(7) . ?
C01V C034 1.375(8) . ?
C01Y C023 1.406(7) . ?
C01Z C020 1.400(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C044 1.62(3) . ?
C02A C02X 1.415(7) . ?
C02A C03V 1.500(7) . ?
C02A C028 1.399(7) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C04P 1.533(18) . ?
C02B C03D 1.504(8) . ?
C02B C03E 1.403(8) . ?
C02C H02C 0.9500 . ?
C02C C03P 1.391(8) . ?
C02D C03M 1.529(7) . ?
C02D C032 1.401(7) . ?
C02E C02K 1.394(8) . ?
C02E C02Y 1.511(7) . ?
C02F C03I 1.402(8) . ?
C02F C036 1.414(8) . ?
C02G C02X 1.369(7) . ?
C02G C03W 1.533(8) . ?
C02G C031 1.429(7) . ?
C02H H02A 0.9900 . ?
C02H H02B 0.9900 . ?
C02H C024 1.490(7) . ?
C02I C02K 1.406(8) . ?
C02I C022 1.402(8) . ?
C02I C044 1.530(8) . ?
C02J C03C 1.513(7) . ?
C02J C028 1.395(7) . ?
C02J C031 1.377(7) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C035 1.372(7) . ?
C02M C02Z 1.393(7) . ?
C02M C03Y 1.541(7) . ?
C02M C027 1.376(8) . ?
C02N C02T 1.514(8) . ?
C02N C03S 1.396(8) . ?
C02O H02D 0.9900 . ?
C02O H02E 0.9900 . ?
C02P H02P 0.9500 . ?
C02P C02U 1.390(8) . ?
C02Q C03F 1.409(8) . ?
C02Q C041 1.395(8) . ?
C02R H02R 0.9500 . ?
C02R C02V 1.397(8) . ?
C02R C020 1.395(7) . ?
C02S H02F 0.9900 . ?
C02S H02G 0.9900 . ?
C02S C020 1.523(7) . ?
C02S C021 1.503(8) . ?
C02T H02H 0.9900 . ?
C02T H02I 0.9900 . ?
C02T C03F 1.541(7) . ?
C02U C04B 1.536(7) . ?
C02U C038 1.389(8) . ?
C02V C034 1.385(8) . ?
C02V C039 1.532(8) . ?
C18 C030 1.391(8) . ?
C18 C032 1.396(7) . ?
C18 C15 1.525(8) . ?
C02X H02X 0.9500 . ?
C02Y H02J 0.9900 . ?
C02Y H02M 0.9900 . ?
C02Y C033 1.535(7) . ?
C02Z H02Z 0.9500 . ?
C02Z C025 1.394(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C044 1.49(2) . ?
C03B C03G 1.412(8) . ?
C03B C037 1.386(8) . ?
C03C H03A 0.9900 . ?
C03C H03B 0.9900 . ?
C03D H03C 0.9900 . ?
C03D H03D 0.9900 . ?
C03D C037 1.513(7) . ?
C03E H03E 0.9500 . ?
C03E C03T 1.369(8) . ?
C03F C04R 1.372(8) . ?
C03G C03M 1.514(8) . ?
C03G C03X 1.388(8) . ?
C03H H03H 0.9500 . ?
C03H C03N 1.399(8) . ?
C03H C024 1.396(7) . ?
C03I C03Q 1.490(8) . ?
C03I C04C 1.404(8) . ?
C03J H03F 0.9900 . ?
C03J H03G 0.9900 . ?
C03J C03O 1.533(7) . ?
C03J C036 1.486(8) . ?
C03L H03L 0.9500 . ?
C03L C035 1.383(8) . ?
C03M H03I 0.9900 . ?
C03M H03J 0.9900 . ?
C03N C04E 1.554(8) . ?
C03O C04D 1.369(8) . ?
C03O C046 1.380(8) . ?
C03P C03U 1.371(8) . ?
C03P C040 1.551(8) . ?
C03Q H03K 0.9900 . ?
C03Q H03M 0.9900 . ?
C03R H03R 0.9500 . ?
C03R C04F 1.383(10) . ?
C03R C036 1.406(8) . ?
C03S H03S 0.9500 . ?
C03S C03T 1.399(8) . ?
C03T C054 1.539(9) . ?
C03U H03U 0.9500 . ?
C03U C023 1.399(7) . ?
C03V H03N 0.9900 . ?
C03V H03O 0.9900 . ?
C03V C023 1.499(8) . ?
C03W C04N 1.529(9) . ?
C03W C04S 1.549(8) . ?
C03W C04Y 1.536(9) . ?
C03X H03X 0.9500 . ?
C03X C042 1.374(9) . ?
C03Y C04A 1.517(9) . ?
C03Y C04U 1.522(9) . ?
C03Y C043 1.517(8) . ?
C03Z C05N 1.492(10) . ?
C03Z C05X 1.575(11) . ?
C03Z C28 1.454(10) . ?
C03Z C035 1.535(7) . ?
C47 C21 1.51(3) . ?
C47 C24 1.54(4) . ?
C47 C43 1.42(4) . ?
C47 C45 1.57(3) . ?
C04A H04A 0.9800 . ?
C04A H04B 0.9800 . ?
C04A H04C 0.9800 . ?
C04B C04X 1.515(10) . ?
C04B C05F 1.522(10) . ?
C04B C053 1.559(9) . ?
C04C H04D 0.9500 . ?
C04C C04F 1.380(10) . ?
C04D C04J 1.388(9) . ?
C04E C05G 1.499(10) . ?
C04E C05Y 1.592(13) . ?
C04E C44 1.471(11) . ?
C04F C05M 1.541(10) . ?
C04G C05B 1.507(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.514(9) . ?
C5 C041 1.526(9) . ?
C04J C1 1.508(10) . ?
C04J C055 1.394(9) . ?
C04M H04E 0.9800 . ?
C04M H04F 0.9800 . ?
C04M H04G 0.9800 . ?
C04M C039 1.505(9) . ?
C04N H04H 0.9800 . ?
C04N H04I 0.9800 . ?
C04N H04J 0.9800 . ?
C04O H04O 1.0000 . ?
C04O C05D 1.466(10) . ?
C04O C05I 1.504(10) . ?
C04P C06L 1.545(14) . ?
C04P C25 1.535(14) . ?
C04P C29 1.525(16) . ?
C04P C31 1.578(16) . ?
C04P C32 1.505(16) . ?
C04P C042 1.547(8) . ?
C04Q H04K 0.9800 . ?
C04Q H04L 0.9800 . ?
C04Q H04M 0.9800 . ?
C04Q C039 1.522(9) . ?
C04R H04R 0.9500 . ?
C04R C050 1.402(9) . ?
C04S H04N 0.9800 . ?
C04S H04P 0.9800 . ?
C04S H04Q 0.9800 . ?
C04T C23 1.531(9) . ?
C04T C046 1.399(9) . ?
C04T C055 1.379(10) . ?
C04U H04S 0.9800 . ?
C04U H04T 0.9800 . ?
C04U H04U 0.9800 . ?
C04V H04V 0.9800 . ?
C04V H04W 0.9800 . ?
C04V H04X 0.9800 . ?
C04V C039 1.561(8) . ?
C04W H04Y 0.9800 . ?
C04W H 0.9800 . ?
C04W HA 0.9800 . ?
C04W C054 1.505(10) . ?
C04X H04Z 0.9800 . ?
C04X HB 0.9800 . ?
C04X HC 0.9800 . ?
C04Y H04 0.9800 . ?
C04Y HD 0.9800 . ?
C04Y HE 0.9800 . ?
C04Z H1 0.9800 . ?
C04Z HF 0.9800 . ?
C04Z HG 0.9800 . ?
C04Z C040 1.515(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C05A C05Z 1.526(12) . ?
C05A C050 1.532(10) . ?
C05A C060 1.556(16) . ?
C05A C14 1.526(13) . ?
C05B H05A 0.9800 . ?
C05B H05B 0.9800 . ?
C05B H05C 0.9800 . ?
C05C H05D 0.9800 . ?
C05C H05E 0.9800 . ?
C05C H05F 0.9800 . ?
C05C C044 1.578(10) . ?
C05D H05G 0.9800 . ?
C05D H05H 0.9800 . ?
C05D H05I 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C15 1.506(9) . ?
C05F H05J 0.9800 . ?
C05F H05K 0.9800 . ?
C05F H05L 0.9800 . ?
C05G H05M 0.9800 . ?
C05G H05N 0.9800 . ?
C05G H05O 0.9800 . ?
C05H H05P 1.0000 . ?
C05H C05V 1.561(13) . ?
C05H C05W 1.538(13) . ?
C05I H05Q 0.9800 . ?
C05I H05R 0.9800 . ?
C05I H05S 0.9800 . ?
C05K C05R 1.572(11) . ?
C05M C06A 1.472(14) . ?
C05M C06H 1.629(15) . ?
C05M C068 1.438(12) . ?
C05N H05T 0.9800 . ?
C05N H05U 0.9800 . ?
C05N H05V 0.9800 . ?
C05O H05W 0.9800 . ?
C05O H05X 0.9800 . ?
C05O H05Y 0.9800 . ?
C05O C054 1.499(12) . ?
C05R H05Z 0.9800 . ?
C05R HH 0.9800 . ?
C05R HI 0.9800 . ?
C05V H05 0.9800 . ?
C05V HJ 0.9800 . ?
C05V HK 0.9800 . ?
C05W H2 0.9800 . ?
C05W HL 0.9800 . ?
C05W HM 0.9800 . ?
C05X H3 0.9800 . ?
C05X HN 0.9800 . ?
C05X HO 0.9800 . ?
C05Y H4 0.9800 . ?
C05Y HP 0.9800 . ?
C05Y HQ 0.9800 . ?
C05Z H5 0.9800 . ?
C05Z HR 0.9800 . ?
C05Z HS 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C06A H06A 0.9800 . ?
C06A H06B 0.9800 . ?
C06A H06C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.515(12) . ?
C06H H06D 0.9800 . ?
C06H H06E 0.9800 . ?
C06H H06F 0.9800 . ?
C06L H06G 0.9800 . ?
C06L H06H 0.9800 . ?
C06L H06I 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C23 1.704(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C34 1.506(15) . ?
C34 C30 1.51(2) . ?
C34 C27 1.54(2) . ?
C34 C40 1.52(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C27 1.38(2) . ?
C35 C033 1.427(11) . ?
C27 C13 1.42(2) . ?
C13 H13 0.9500 . ?
C014 O4 1.268(4) 2_655 ?
C014 C015 1.508(9) . ?
C015 O5 1.250(4) 2_655 ?
C017 O28 1.253(4) 2_655 ?
C018 C022 1.382(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C23 1.569(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C23 1.330(16) . ?
C021 C030 1.398(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C23 1.456(15) . ?
C8 H8 0.9500 . ?
C8 C2 1.338(10) . ?
C8 C7 1.365(11) . ?
C022 H022 0.9500 . ?
C2 C3 1.386(9) . ?
C2 C1 1.439(11) . ?
C23 C49 1.344(14) . ?
C23 C33 1.445(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C026 H02N 0.9900 . ?
C026 H02O 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C027 H027 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C10 1.526(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C029 H02Q 0.9900 . ?
C029 H02S 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C10 C7 1.542(11) . ?
C10 C9 1.640(13) . ?
C10 C11 1.496(13) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C032 H032 0.9500 . ?
C033 C42 1.37(3) . ?
C4 C6 1.340(10) . ?
C4 C3 1.394(10) . ?
C034 H034 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.419(11) . ?
C037 C049 1.390(8) . ?
C038 H038 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C040 C052 1.521(9) . ?
C040 C058 1.535(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C041 C056 1.387(9) . ?
C042 C049 1.389(8) . ?
C42 H42 0.9500 . ?
C42 C45 1.44(4) . ?
C043 H7 0.9800 . ?
C043 HT 0.9800 . ?
C043 HU 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C044 C063 1.554(12) . ?
C044 C066 1.492(11) . ?
C45 C46 1.36(4) . ?
C15 C53 1.478(11) . ?
C46 H46 0.9500 . ?
C046 H046 0.9500 . ?
C049 H049 0.9500 . ?
C050 C056 1.367(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C052 H9 0.9800 . ?
C052 HV 0.9800 . ?
C052 HW 0.9800 . ?
C053 H10 0.9800 . ?
C053 HX 0.9800 . ?
C053 HY 0.9800 . ?
C054 C062 1.544(10) . ?
C055 H055 0.9500 . ?
C056 H056 0.9500 . ?
C058 H11 0.9800 . ?
C058 HZ 0.9800 . ?
C058 H12 0.9800 . ?
C060 H06J 0.9800 . ?
C060 H06K 0.9800 . ?
C060 H06L 0.9800 . ?
C062 H06M 0.9800 . ?
C062 H06N 0.9800 . ?
C062 H06O 0.9800 . ?
C063 H06P 0.9800 . ?
C063 H06Q 0.9800 . ?
C063 H06R 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C066 H06S 0.9800 . ?
C066 H06T 0.9800 . ?
C066 H06U 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C068 H06V 0.9800 . ?
C068 H06W 0.9800 . ?
C068 H06X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00V Ti1 Ti2 87.99(9) 2_655 . ?
O00X Ti1 Ti2 142.33(12) . . ?
O00X Ti1 O00V 87.29(16) . 2_655 ?
O00X Ti1 O24 177.58(18) . . ?
O00X Ti1 O25 103.65(15) . . ?
O00X Ti1 O28 96.35(14) . . ?
O24 Ti1 Ti2 37.12(9) . . ?
O24 Ti1 O00V 90.31(13) . 2_655 ?
O25 Ti1 Ti2 38.83(10) . . ?
O25 Ti1 O00V 88.25(15) . 2_655 ?
O25 Ti1 O24 75.92(13) . . ?
O25 Ti1 O28 154.61(14) . . ?
O28 Ti1 Ti2 118.87(9) . . ?
O28 Ti1 O00V 77.13(14) . 2_655 ?
O28 Ti1 O24 83.43(12) . . ?
O29 Ti1 Ti2 100.39(11) . . ?
O29 Ti1 O00V 164.90(15) . 2_655 ?
O29 Ti1 O00X 93.42(17) . . ?
O29 Ti1 O24 88.98(14) . . ?
O29 Ti1 O25 106.18(16) . . ?
O29 Ti1 O28 87.81(15) . . ?
Ti3 Ti2 Ti1 70.64(3) . . ?
O20 Ti2 Ti1 109.69(10) . . ?
O20 Ti2 Ti3 40.46(9) . . ?
O20 Ti2 O24 149.50(13) . . ?
O20 Ti2 O25 76.03(13) . . ?
O20 Ti2 O26 85.93(17) . . ?
O22 Ti2 Ti1 106.39(13) . . ?
O22 Ti2 Ti3 117.52(14) . . ?
O22 Ti2 O20 96.45(16) . . ?
O22 Ti2 O24 95.21(16) . . ?
O22 Ti2 O25 111.70(17) . . ?
O22 Ti2 O26 168.13(19) . . ?
O23 Ti2 Ti1 134.73(16) . . ?
O23 Ti2 Ti3 136.14(17) . . ?
O23 Ti2 O20 109.06(19) . . ?
O23 Ti2 O22 91.5(2) . . ?
O23 Ti2 O24 98.68(19) . . ?
O23 Ti2 O25 155.8(2) . . ?
O23 Ti2 O26 76.7(2) . . ?
O24 Ti2 Ti1 39.83(9) . . ?
O24 Ti2 Ti3 109.63(10) . . ?
O24 Ti2 O25 73.47(13) . . ?
O24 Ti2 O26 88.39(17) . . ?
O25 Ti2 Ti1 33.68(9) . . ?
O25 Ti2 Ti3 37.62(9) . . ?
O25 Ti2 O26 80.17(17) . . ?
O26 Ti2 Ti1 83.57(13) . . ?
O26 Ti2 Ti3 71.46(14) . . ?
Ti2 Ti3 Ti4 72.28(3) . . ?
O31 Ti3 Ti2 92.07(13) . . ?
O31 Ti3 Ti4 83.96(12) . . ?
O01C Ti3 Ti2 152.09(16) . . ?
O01C Ti3 Ti4 130.65(16) . . ?
O01C Ti3 O31 77.2(2) . . ?
O01C Ti3 O20 156.2(2) . . ?
O01C Ti3 O21 97.49(18) . . ?
O01C Ti3 O25 110.33(18) . . ?
O01C Ti3 O27 101.2(3) . . ?
O20 Ti3 Ti2 38.49(10) . . ?
O20 Ti3 Ti4 34.55(10) . . ?
O20 Ti3 O31 81.69(15) . . ?
O21 Ti3 Ti2 109.82(10) . . ?
O21 Ti3 Ti4 41.66(9) . . ?
O21 Ti3 O31 99.98(16) . . ?
O21 Ti3 O20 75.29(13) . . ?
O25 Ti3 Ti2 42.49(9) . . ?
O25 Ti3 Ti4 113.38(10) . . ?
O25 Ti3 O31 86.10(17) . . ?
O25 Ti3 O20 78.83(13) . . ?
O25 Ti3 O21 152.18(14) . . ?
O25 Ti3 O27 87.89(19) . . ?
O27 Ti3 Ti2 86.18(16) . . ?
O27 Ti3 Ti4 102.13(15) . . ?
O27 Ti3 O31 172.78(19) . . ?
O27 Ti3 O20 101.07(19) . . ?
O27 Ti3 O21 87.20(17) . . ?
O16 Ti4 Ti3 118.24(9) . . ?
O16 Ti4 O21 82.49(12) . . ?
O17 Ti4 Ti3 82.43(9) . . ?
O17 Ti4 O16 77.29(13) . . ?
O17 Ti4 O21 87.85(13) . . ?
O18 Ti4 Ti3 139.93(11) . . ?
O18 Ti4 O16 96.39(14) . . ?
O18 Ti4 O17 86.58(14) . . ?
O18 Ti4 O20 104.08(15) . . ?
O18 Ti4 O21 174.43(15) . . ?
O19 Ti4 Ti3 106.24(10) . . ?
O19 Ti4 O16 88.31(15) . . ?
O19 Ti4 O17 165.51(15) . . ?
O19 Ti4 O18 93.52(14) . . ?
O19 Ti4 O20 103.58(15) . . ?
O19 Ti4 O21 91.90(14) . . ?
O20 Ti4 Ti3 38.05(10) . . ?
O20 Ti4 O16 155.47(14) . . ?
O20 Ti4 O17 90.41(14) . . ?
O20 Ti4 O21 75.83(14) . . ?
O21 Ti4 Ti3 38.72(9) . . ?
O00B Ti5 Ti6 38.76(8) . . ?
O00B Ti5 O15 82.98(12) . . ?
O11 Ti5 Ti6 37.88(9) . . ?
O11 Ti5 O00B 75.68(12) . . ?
O11 Ti5 O14 91.70(13) . . ?
O11 Ti5 O15 156.48(13) . . ?
O12 Ti5 Ti6 106.60(11) . . ?
O12 Ti5 O00B 92.80(14) . . ?
O12 Ti5 O11 103.07(15) . . ?
O12 Ti5 O13 93.47(15) . . ?
O12 Ti5 O14 164.65(15) . . ?
O12 Ti5 O15 87.55(14) . . ?
O13 Ti5 Ti6 139.21(11) . . ?
O13 Ti5 O00B 173.66(14) . . ?
O13 Ti5 O11 103.75(14) . . ?
O13 Ti5 O14 86.94(13) . . ?
O13 Ti5 O15 96.37(14) . . ?
O14 Ti5 Ti6 82.50(9) . . ?
O14 Ti5 O00B 86.77(12) . . ?
O14 Ti5 O15 77.16(13) . . ?
O15 Ti5 Ti6 119.12(9) . . ?
Ti7 Ti6 Ti5 72.38(3) . . ?
O30 Ti6 Ti5 84.90(11) . . ?
O30 Ti6 Ti7 94.24(10) . . ?
O00B Ti6 Ti5 41.56(8) . . ?
O00B Ti6 Ti7 109.56(9) . . ?
O00B Ti6 O30 100.01(14) . . ?
O00B Ti6 O11 75.54(12) . . ?
O00Z Ti6 Ti5 132.19(12) . . ?
O00Z Ti6 Ti7 153.33(13) . . ?
O00Z Ti6 O30 80.11(17) . . ?
O00Z Ti6 O00B 97.11(15) . . ?
O00Z Ti6 O3 96.95(18) . . ?
O00Z Ti6 O8 111.32(15) . . ?
O00Z Ti6 O11 160.33(17) . . ?
O3 Ti6 Ti5 101.33(12) . . ?
O3 Ti6 Ti7 85.78(12) . . ?
O3 Ti6 O30 173.44(16) . . ?
O3 Ti6 O00B 86.14(15) . . ?
O3 Ti6 O11 100.66(15) . . ?
O8 Ti6 Ti5 113.69(9) . . ?
O8 Ti6 Ti7 42.20(9) . . ?
O8 Ti6 O30 89.57(14) . . ?
O8 Ti6 O00B 151.21(13) . . ?
O8 Ti6 O3 86.03(15) . . ?
O8 Ti6 O11 78.77(12) . . ?
O11 Ti6 Ti5 34.93(9) . . ?
O11 Ti6 Ti7 38.32(9) . . ?
O11 Ti6 O30 83.23(14) . . ?
Ti6 Ti7 Ti8 70.59(3) . . ?
O6 Ti7 Ti6 110.34(9) . . ?
O6 Ti7 Ti8 40.21(8) . . ?
O6 Ti7 O7 88.65(14) . . ?
O6 Ti7 O8 73.80(12) . . ?
O7 Ti7 Ti6 71.61(11) . . ?
O7 Ti7 Ti8 81.80(11) . . ?
O8 Ti7 Ti6 37.66(8) . . ?
O8 Ti7 Ti8 33.59(8) . . ?
O8 Ti7 O7 79.14(14) . . ?
O9 Ti7 Ti6 138.31(13) . . ?
O9 Ti7 Ti8 135.21(14) . . ?
O9 Ti7 O6 98.69(16) . . ?
O9 Ti7 O7 80.11(17) . . ?
O9 Ti7 O8 158.06(16) . . ?
O9 Ti7 O10 93.14(17) . . ?
O9 Ti7 O11 109.53(16) . . ?
O10 Ti7 Ti6 112.54(11) . . ?
O10 Ti7 Ti8 105.20(11) . . ?
O10 Ti7 O6 95.29(14) . . ?
O10 Ti7 O7 172.65(15) . . ?
O10 Ti7 O8 107.90(14) . . ?
O10 Ti7 O11 94.00(14) . . ?
O11 Ti7 Ti6 39.89(9) . . ?
O11 Ti7 Ti8 109.49(9) . . ?
O11 Ti7 O6 149.70(13) . . ?
O11 Ti7 O7 85.61(14) . . ?
O11 Ti7 O8 75.90(12) . . ?
O1 Ti8 Ti7 98.84(10) . . ?
O1 Ti8 O2 93.82(14) . . ?
O1 Ti8 O4 88.86(13) . . ?
O1 Ti8 O5 166.23(13) . . ?
O1 Ti8 O6 88.17(13) . . ?
O1 Ti8 O8 106.35(14) . . ?
O2 Ti8 Ti7 141.90(11) . . ?
O2 Ti8 O4 95.42(13) . . ?
O2 Ti8 O5 88.13(12) . . ?
O2 Ti8 O6 178.01(14) . . ?
O2 Ti8 O8 103.48(14) . . ?
O4 Ti8 Ti7 120.48(9) . . ?
O4 Ti8 O5 77.38(12) . . ?
O4 Ti8 O6 84.60(12) . . ?
O5 Ti8 Ti7 87.83(8) . . ?
O5 Ti8 O6 89.93(11) . . ?
O6 Ti8 Ti7 37.48(8) . . ?
O8 Ti8 Ti7 38.44(9) . . ?
O8 Ti8 O4 154.63(13) . . ?
O8 Ti8 O5 86.38(13) . . ?
O8 Ti8 O6 75.92(12) . . ?
Ti6 O00B Ti5 99.67(12) . . ?
C01X O00B Ti5 131.4(3) . . ?
C01X O00B Ti6 128.8(3) . . ?
C01M O00V Ti1 115.3(4) . 2_655 ?
C3 O00X Ti1 135.9(4) . . ?
C01I O00Z Ti6 157.6(4) . . ?
C01F O1 Ti8 138.0(3) . . ?
C04D O01C Ti3 161.2(5) . . ?
C01L O2 Ti8 133.8(3) . . ?
C04G O3 Ti6 123.0(3) . . ?
C014 O4 Ti8 114.8(3) . . ?
C015 O5 Ti8 115.2(3) . . ?
Ti7 O6 Ti8 102.31(13) . . ?
C01D O6 Ti7 126.7(3) . . ?
C01D O6 Ti8 130.9(3) . . ?
C04G O7 Ti7 132.0(4) . . ?
Ti6 O8 Ti7 100.14(13) . . ?
Ti8 O8 Ti6 148.42(17) . . ?
Ti8 O8 Ti7 107.97(14) . . ?
C04O O9 Ti7 153.1(4) . . ?
C01B O10 Ti7 132.3(3) . . ?
Ti5 O11 Ti6 107.19(14) . . ?
Ti5 O11 Ti7 146.77(17) . . ?
Ti7 O11 Ti6 101.79(14) . . ?
C028 O12 Ti5 137.7(3) . . ?
C01Y O13 Ti5 133.8(3) . . ?
C01H O14 Ti5 116.0(3) . . ?
C016 O15 Ti5 115.2(3) . . ?
C016 O16 Ti4 115.2(3) . . ?
C01H O17 Ti4 115.5(3) . . ?
C01S O18 Ti4 131.8(3) . . ?
C01Z O19 Ti4 139.3(3) . . ?
Ti2 O20 Ti3 101.06(14) . . ?
Ti4 O20 Ti2 147.71(18) . . ?
Ti4 O20 Ti3 107.40(17) . . ?
Ti3 O21 Ti4 99.62(15) . . ?
C02F O21 Ti3 128.6(3) . . ?
C02F O21 Ti4 131.5(3) . . ?
C03B O22 Ti2 137.4(4) . . ?
C05H O23 Ti2 152.8(5) . . ?
Ti2 O24 Ti1 103.06(15) . . ?
C01J O24 Ti1 130.2(3) . . ?
C01J O24 Ti2 126.6(3) . . ?
Ti1 O25 Ti2 107.49(16) . . ?
Ti1 O25 Ti3 149.08(19) . . ?
Ti3 O25 Ti2 99.89(14) . . ?
C05K O26 Ti2 129.8(5) . . ?
C05K O27 Ti3 122.9(5) . . ?
C017 O28 Ti1 116.2(4) . . ?
C02Q O29 Ti1 139.1(3) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C044 C19 H19A 109.4 . . ?
C044 C19 H19B 109.9 . . ?
C044 C19 H19C 109.2 . . ?
C01B C01A C02L 118.6(5) . . ?
C01B C01A C02O 121.0(4) . . ?
C02L C01A C02O 120.4(4) . . ?
O10 C01B C01A 119.2(4) . . ?
O10 C01B C01K 119.9(4) . . ?
C01A C01B C01K 120.7(4) . . ?
O6 C01D C01G 118.1(4) . . ?
C025 C01D O6 120.5(4) . . ?
C025 C01D C01G 121.4(4) . . ?
C01I C01E C01U 117.4(4) . . ?
C01I C01E C029 121.3(4) . . ?
C01U C01E C029 121.2(4) . . ?
O1 C01F C02E 118.6(4) . . ?
O1 C01F C018 119.0(4) . . ?
C02E C01F C018 122.3(5) . . ?
C01D C01G C02O 121.8(4) . . ?
C027 C01G C01D 117.7(5) . . ?
C027 C01G C02O 120.5(4) . . ?
O14 C01H O17 127.9(5) . . ?
O14 C01H C016 116.3(4) . . ?
O17 C01H C016 115.8(4) . . ?
O00Z C01I C01E 120.2(4) . . ?
O00Z C01I C024 117.5(4) . . ?
C01E C01I C024 122.4(4) . . ?
O24 C01J C02N 120.1(4) . . ?
C02B C01J O24 117.4(5) . . ?
C02B C01J C02N 122.4(5) . . ?
C01B C01K C026 121.3(4) . . ?
C03L C01K C01B 117.4(5) . . ?
C03L C01K C026 121.2(5) . . ?
O2 C01L C01P 118.7(4) . . ?
O2 C01L C033 120.0(4) . . ?
C01P C01L C033 121.2(4) . . ?
O00V C01M O00V 128.2(7) . 2_655 ?
O00V C01M C017 115.9(4) . . ?
O00V C01M C017 115.9(4) 2_655 . ?
H01A C01N H01B 107.8 . . ?
C018 C01N H01A 109.0 . . ?
C018 C01N H01B 109.0 . . ?
C018 C01N C025 112.9(4) . . ?
C025 C01N H01A 109.0 . . ?
C025 C01N H01B 109.0 . . ?
C01X C01O C03C 124.9(4) . . ?
C02P C01O C01X 116.6(5) . . ?
C02P C01O C03C 118.5(5) . . ?
C01L C01P C02H 120.2(4) . . ?
C01L C01P C13 117.8(7) . . ?
C13 C01P C02H 122.0(7) . . ?
C46 C01P C01L 119.6(14) . . ?
C46 C01P C02H 116.0(14) . . ?
C01Y C01Q C02C 116.9(5) . . ?
C01Y C01Q C026 119.4(4) . . ?
C02C C01Q C026 123.5(4) . . ?
C01X C01R C029 123.6(4) . . ?
C01X C01R C038 118.7(5) . . ?
C038 C01R C029 117.6(4) . . ?
O18 C01S C02D 116.9(4) . . ?
O18 C01S C021 120.8(5) . . ?
C02D C01S C021 122.2(4) . . ?
C01E C01U H01U 118.9 . . ?
C03N C01U C01E 122.2(5) . . ?
C03N C01U H01U 118.9 . . ?
C01Z C01V C03Q 118.3(5) . . ?
C034 C01V C01Z 117.6(5) . . ?
C034 C01V C03Q 123.9(5) . . ?
O00B C01X C01O 120.6(4) . . ?
C01R C01X O00B 117.5(4) . . ?
C01R C01X C01O 121.9(4) . . ?
O13 C01Y C01Q 116.7(4) . . ?
O13 C01Y C023 120.5(4) . . ?
C01Q C01Y C023 122.6(4) . . ?
O19 C01Z C01V 118.4(4) . . ?
O19 C01Z C020 118.6(4) . . ?
C01V C01Z C020 122.9(5) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C044 C26 H26A 109.5 . . ?
C044 C26 H26B 109.5 . . ?
C044 C26 H26C 109.5 . . ?
C02X C02A C03V 121.1(5) . . ?
C028 C02A C02X 115.6(5) . . ?
C028 C02A C03V 122.2(5) . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C04P C2A H2AA 109.5 . . ?
C04P C2A H2AB 109.5 . . ?
C04P C2A H2AC 109.5 . . ?
C01J C02B C03D 122.6(5) . . ?
C01J C02B C03E 118.0(5) . . ?
C03E C02B C03D 119.3(5) . . ?
C01Q C02C H02C 118.9 . . ?
C03P C02C C01Q 122.3(5) . . ?
C03P C02C H02C 118.9 . . ?
C01S C02D C03M 119.6(4) . . ?
C01S C02D C032 117.7(5) . . ?
C032 C02D C03M 122.5(5) . . ?
C01F C02E C02K 117.6(5) . . ?
C01F C02E C02Y 121.6(4) . . ?
C02K C02E C02Y 120.1(5) . . ?
O21 C02F C036 117.8(5) . . ?
C03I C02F O21 121.3(5) . . ?
C03I C02F C036 120.9(5) . . ?
C02X C02G C03W 123.9(5) . . ?
C02X C02G C031 117.2(5) . . ?
C031 C02G C03W 118.8(5) . . ?
C01P C02H H02A 108.2 . . ?
C01P C02H H02B 108.2 . . ?
H02A C02H H02B 107.4 . . ?
C024 C02H C01P 116.2(4) . . ?
C024 C02H H02A 108.2 . . ?
C024 C02H H02B 108.2 . . ?
C02K C02I C044 122.8(5) . . ?
C022 C02I C02K 116.4(5) . . ?
C022 C02I C044 120.7(5) . . ?
C028 C02J C03C 119.2(4) . . ?
C031 C02J C03C 123.1(5) . . ?
C031 C02J C028 117.6(5) . . ?
C02E C02K C02I 122.9(5) . . ?
C02E C02K H02K 118.6 . . ?
C02I C02K H02K 118.6 . . ?
C01A C02L H02L 118.7 . . ?
C035 C02L C01A 122.6(5) . . ?
C035 C02L H02L 118.7 . . ?
C02Z C02M C03Y 120.6(5) . . ?
C027 C02M C02Z 116.6(4) . . ?
C027 C02M C03Y 122.7(5) . . ?
C01J C02N C02T 123.7(5) . . ?
C03S C02N C01J 116.7(5) . . ?
C03S C02N C02T 119.5(5) . . ?
C01A C02O H02D 109.2 . . ?
C01A C02O H02E 109.2 . . ?
C01G C02O C01A 112.1(4) . . ?
C01G C02O H02D 109.2 . . ?
C01G C02O H02E 109.2 . . ?
H02D C02O H02E 107.9 . . ?
C01O C02P H02P 117.9 . . ?
C01O C02P C02U 124.1(5) . . ?
C02U C02P H02P 117.9 . . ?
O29 C02Q C03F 118.9(5) . . ?
O29 C02Q C041 120.0(5) . . ?
C041 C02Q C03F 121.1(5) . . ?
C02V C02R H02R 118.6 . . ?
C020 C02R H02R 118.6 . . ?
C020 C02R C02V 122.8(5) . . ?
H02F C02S H02G 106.8 . . ?
C020 C02S H02F 107.0 . . ?
C020 C02S H02G 107.0 . . ?
C021 C02S H02F 107.0 . . ?
C021 C02S H02G 107.0 . . ?
C021 C02S C020 121.2(5) . . ?
C02N C02T H02H 109.1 . . ?
C02N C02T H02I 109.1 . . ?
C02N C02T C03F 112.4(4) . . ?
H02H C02T H02I 107.8 . . ?
C03F C02T H02H 109.1 . . ?
C03F C02T H02I 109.1 . . ?
C02P C02U C04B 120.7(5) . . ?
C02P C02U C038 117.4(5) . . ?
C038 C02U C04B 121.9(5) . . ?
C02R C02V C039 120.0(5) . . ?
C034 C02V C02R 116.8(5) . . ?
C034 C02V C039 123.2(5) . . ?
C030 C18 C15 122.6(5) . . ?
C032 C18 C030 117.0(5) . . ?
C032 C18 C15 120.4(5) . . ?
C02A C02X H02X 118.1 . . ?
C02G C02X C02A 123.7(5) . . ?
C02G C02X H02X 118.1 . . ?
C02E C02Y H02J 106.9 . . ?
C02E C02Y H02M 106.9 . . ?
C02E C02Y C033 121.6(5) . . ?
H02J C02Y H02M 106.7 . . ?
C033 C02Y H02J 106.9 . . ?
C033 C02Y H02M 106.9 . . ?
C02M C02Z H02Z 118.3 . . ?
C025 C02Z C02M 123.4(5) . . ?
C025 C02Z H02Z 118.3 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C044 C20 H20A 109.5 . . ?
C044 C20 H20B 109.5 . . ?
C044 C20 H20C 109.5 . . ?
O22 C03B C03G 120.6(5) . . ?
O22 C03B C037 119.3(5) . . ?
C037 C03B C03G 120.0(5) . . ?
C01O C03C H03A 108.7 . . ?
C01O C03C H03B 108.7 . . ?
C02J C03C C01O 114.3(4) . . ?
C02J C03C H03A 108.7 . . ?
C02J C03C H03B 108.7 . . ?
H03A C03C H03B 107.6 . . ?
C02B C03D H03C 108.8 . . ?
C02B C03D H03D 108.8 . . ?
C02B C03D C037 113.8(4) . . ?
H03C C03D H03D 107.7 . . ?
C037 C03D H03C 108.8 . . ?
C037 C03D H03D 108.8 . . ?
C02B C03E H03E 119.2 . . ?
C03T C03E C02B 121.6(5) . . ?
C03T C03E H03E 119.2 . . ?
C02Q C03F C02T 118.2(5) . . ?
C04R C03F C02Q 117.9(5) . . ?
C04R C03F C02T 123.4(5) . . ?
C03B C03G C03M 120.7(5) . . ?
C03X C03G C03B 117.5(5) . . ?
C03X C03G C03M 121.6(5) . . ?
C03N C03H H03H 118.6 . . ?
C024 C03H H03H 118.6 . . ?
C024 C03H C03N 122.9(5) . . ?
C02F C03I C03Q 124.3(5) . . ?
C02F C03I C04C 117.1(6) . . ?
C04C C03I C03Q 118.6(6) . . ?
H03F C03J H03G 107.5 . . ?
C03O C03J H03F 108.4 . . ?
C03O C03J H03G 108.4 . . ?
C036 C03J H03F 108.4 . . ?
C036 C03J H03G 108.4 . . ?
C036 C03J C03O 115.4(5) . . ?
C01K C03L H03L 118.3 . . ?
C035 C03L C01K 123.4(5) . . ?
C035 C03L H03L 118.3 . . ?
C02D C03M H03I 108.1 . . ?
C02D C03M H03J 108.1 . . ?
C03G C03M C02D 116.9(5) . . ?
C03G C03M H03I 108.1 . . ?
C03G C03M H03J 108.1 . . ?
H03I C03M H03J 107.3 . . ?
C01U C03N C03H 118.1(5) . . ?
C01U C03N C04E 122.5(5) . . ?
C03H C03N C04E 119.2(5) . . ?
C04D C03O C03J 121.2(5) . . ?
C04D C03O C046 118.5(5) . . ?
C046 C03O C03J 120.3(5) . . ?
C02C C03P C040 118.6(5) . . ?
C03U C03P C02C 118.2(5) . . ?
C03U C03P C040 123.2(5) . . ?
C01V C03Q H03K 108.7 . . ?
C01V C03Q H03M 108.7 . . ?
C03I C03Q C01V 114.3(5) . . ?
C03I C03Q H03K 108.7 . . ?
C03I C03Q H03M 108.7 . . ?
H03K C03Q H03M 107.6 . . ?
C04F C03R H03R 118.9 . . ?
C04F C03R C036 122.3(6) . . ?
C036 C03R H03R 118.9 . . ?
C02N C03S H03S 118.7 . . ?
C02N C03S C03T 122.5(6) . . ?
C03T C03S H03S 118.7 . . ?
C03E C03T C03S 118.6(5) . . ?
C03E C03T C054 122.1(6) . . ?
C03S C03T C054 119.2(6) . . ?
C03P C03U H03U 118.4 . . ?
C03P C03U C023 123.3(5) . . ?
C023 C03U H03U 118.4 . . ?
C02A C03V H03N 106.6 . . ?
C02A C03V H03O 106.6 . . ?
H03N C03V H03O 106.6 . . ?
C023 C03V C02A 122.7(5) . . ?
C023 C03V H03N 106.6 . . ?
C023 C03V H03O 106.6 . . ?
C02G C03W C04S 111.1(5) . . ?
C02G C03W C04Y 109.5(5) . . ?
C04N C03W C02G 109.3(5) . . ?
C04N C03W C04S 108.9(5) . . ?
C04N C03W C04Y 109.4(5) . . ?
C04Y C03W C04S 108.6(5) . . ?
C03G C03X H03X 118.0 . . ?
C042 C03X C03G 123.9(5) . . ?
C042 C03X H03X 118.0 . . ?
C04A C03Y C02M 108.1(5) . . ?
C04A C03Y C04U 110.1(6) . . ?
C04U C03Y C02M 108.8(5) . . ?
C043 C03Y C02M 112.3(5) . . ?
C043 C03Y C04A 108.6(5) . . ?
C043 C03Y C04U 108.8(5) . . ?
C05N C03Z C05X 99.8(7) . . ?
C05N C03Z C035 114.1(6) . . ?
C28 C03Z C05N 113.9(7) . . ?
C28 C03Z C05X 108.4(8) . . ?
C28 C03Z C035 112.0(6) . . ?
C035 C03Z C05X 107.6(6) . . ?
C21 C47 C24 99(2) . . ?
C21 C47 C45 110.6(19) . . ?
C24 C47 C45 107(2) . . ?
C43 C47 C21 119(2) . . ?
C43 C47 C24 107(3) . . ?
C43 C47 C45 113(2) . . ?
C03Y C04A H04A 109.5 . . ?
C03Y C04A H04B 109.5 . . ?
C03Y C04A H04C 109.5 . . ?
H04A C04A H04B 109.5 . . ?
H04A C04A H04C 109.5 . . ?
H04B C04A H04C 109.5 . . ?
C02U C04B C053 107.2(5) . . ?
C04X C04B C02U 113.1(5) . . ?
C04X C04B C05F 109.3(6) . . ?
C04X C04B C053 108.1(6) . . ?
C05F C04B C02U 109.1(5) . . ?
C05F C04B C053 110.0(6) . . ?
C03I C04C H04D 118.0 . . ?
C04F C04C C03I 124.0(6) . . ?
C04F C04C H04D 118.0 . . ?
O01C C04D C03O 120.6(5) . . ?
O01C C04D C04J 116.7(6) . . ?
C03O C04D C04J 122.7(5) . . ?
C03N C04E C05Y 108.0(6) . . ?
C05G C04E C03N 109.6(6) . . ?
C05G C04E C05Y 105.2(7) . . ?
C44 C04E C03N 111.7(6) . . ?
C44 C04E C05G 113.9(7) . . ?
C44 C04E C05Y 108.2(8) . . ?
C03R C04F C05M 120.4(7) . . ?
C04C C04F C03R 117.4(6) . . ?
C04C C04F C05M 122.2(8) . . ?
O3 C04G C05B 113.7(5) . . ?
O7 C04G O3 125.5(5) . . ?
O7 C04G C05B 120.8(6) . . ?
H5A C5 H5B 106.7 . . ?
C4 C5 H5A 106.9 . . ?
C4 C5 H5B 106.9 . . ?
C4 C5 C041 121.9(7) . . ?
C041 C5 H5A 106.9 . . ?
C041 C5 H5B 106.9 . . ?
C04D C04J C1 121.5(5) . . ?
C04D C04J C055 116.1(6) . . ?
C055 C04J C1 122.2(6) . . ?
H04E C04M H04F 109.5 . . ?
H04E C04M H04G 109.5 . . ?
H04F C04M H04G 109.5 . . ?
C039 C04M H04E 109.5 . . ?
C039 C04M H04F 109.5 . . ?
C039 C04M H04G 109.5 . . ?
C03W C04N H04H 109.5 . . ?
C03W C04N H04I 109.5 . . ?
C03W C04N H04J 109.5 . . ?
H04H C04N H04I 109.5 . . ?
H04H C04N H04J 109.5 . . ?
H04I C04N H04J 109.5 . . ?
O9 C04O H04O 107.5 . . ?
O9 C04O C05D 110.2(6) . . ?
O9 C04O C05I 107.8(6) . . ?
C05D C04O H04O 107.5 . . ?
C05D C04O C05I 116.1(6) . . ?
C05I C04O H04O 107.5 . . ?
C2A C04P C31 112.1(13) . . ?
C2A C04P C042 111.3(11) . . ?
C25 C04P C06L 107.7(11) . . ?
C25 C04P C042 107.6(8) . . ?
C29 C04P C2A 107.1(14) . . ?
C29 C04P C31 103.3(12) . . ?
C29 C04P C042 110.0(7) . . ?
C32 C04P C06L 106.2(11) . . ?
C32 C04P C25 115.6(11) . . ?
C32 C04P C042 107.5(9) . . ?
C042 C04P C06L 112.4(7) . . ?
C042 C04P C31 112.5(8) . . ?
H04K C04Q H04L 109.5 . . ?
H04K C04Q H04M 109.5 . . ?
H04L C04Q H04M 109.5 . . ?
C039 C04Q H04K 109.5 . . ?
C039 C04Q H04L 109.5 . . ?
C039 C04Q H04M 109.5 . . ?
C03F C04R H04R 118.9 . . ?
C03F C04R C050 122.2(6) . . ?
C050 C04R H04R 118.9 . . ?
C03W C04S H04N 109.5 . . ?
C03W C04S H04P 109.5 . . ?
C03W C04S H04Q 109.5 . . ?
H04N C04S H04P 109.5 . . ?
H04N C04S H04Q 109.5 . . ?
H04P C04S H04Q 109.5 . . ?
C046 C04T C23 120.2(6) . . ?
C055 C04T C23 123.2(6) . . ?
C055 C04T C046 116.6(5) . . ?
C03Y C04U H04S 109.5 . . ?
C03Y C04U H04T 109.5 . . ?
C03Y C04U H04U 109.5 . . ?
H04S C04U H04T 109.5 . . ?
H04S C04U H04U 109.5 . . ?
H04T C04U H04U 109.5 . . ?
H04V C04V H04W 109.5 . . ?
H04V C04V H04X 109.5 . . ?
H04W C04V H04X 109.5 . . ?
C039 C04V H04V 109.5 . . ?
C039 C04V H04W 109.5 . . ?
C039 C04V H04X 109.5 . . ?
H04Y C04W H 109.5 . . ?
H04Y C04W HA 109.5 . . ?
H C04W HA 109.5 . . ?
C054 C04W H04Y 109.5 . . ?
C054 C04W H 109.5 . . ?
C054 C04W HA 109.5 . . ?
C04B C04X H04Z 109.5 . . ?
C04B C04X HB 109.5 . . ?
C04B C04X HC 109.5 . . ?
H04Z C04X HB 109.5 . . ?
H04Z C04X HC 109.5 . . ?
HB C04X HC 109.5 . . ?
C03W C04Y H04 109.5 . . ?
C03W C04Y HD 109.5 . . ?
C03W C04Y HE 109.5 . . ?
H04 C04Y HD 109.5 . . ?
H04 C04Y HE 109.5 . . ?
HD C04Y HE 109.5 . . ?
H1 C04Z HF 109.5 . . ?
H1 C04Z HG 109.5 . . ?
HF C04Z HG 109.5 . . ?
C040 C04Z H1 109.5 . . ?
C040 C04Z HF 109.5 . . ?
C040 C04Z HG 109.5 . . ?
C47 C21 H21A 109.5 . . ?
C47 C21 H21B 109.5 . . ?
C47 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C05Z C05A C050 111.4(8) . . ?
C05Z C05A C060 108.5(9) . . ?
C05Z C05A C14 106.2(9) . . ?
C050 C05A C060 105.6(9) . . ?
C14 C05A C050 112.6(8) . . ?
C14 C05A C060 112.4(10) . . ?
C04G C05B H05A 109.5 . . ?
C04G C05B H05B 109.5 . . ?
C04G C05B H05C 109.5 . . ?
H05A C05B H05B 109.5 . . ?
H05A C05B H05C 109.5 . . ?
H05B C05B H05C 109.5 . . ?
H05D C05C H05E 109.5 . . ?
H05D C05C H05F 109.5 . . ?
H05E C05C H05F 109.5 . . ?
C044 C05C H05D 109.5 . . ?
C044 C05C H05E 109.5 . . ?
C044 C05C H05F 109.5 . . ?
C04O C05D H05G 109.5 . . ?
C04O C05D H05H 109.5 . . ?
C04O C05D H05I 109.5 . . ?
H05G C05D H05H 109.5 . . ?
H05G C05D H05I 109.5 . . ?
H05H C05D H05I 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C04B C05F H05J 109.5 . . ?
C04B C05F H05K 109.5 . . ?
C04B C05F H05L 109.5 . . ?
H05J C05F H05K 109.5 . . ?
H05J C05F H05L 109.5 . . ?
H05K C05F H05L 109.5 . . ?
C04E C05G H05M 109.5 . . ?
C04E C05G H05N 109.5 . . ?
C04E C05G H05O 109.5 . . ?
H05M C05G H05N 109.5 . . ?
H05M C05G H05O 109.5 . . ?
H05N C05G H05O 109.5 . . ?
O23 C05H H05P 107.2 . . ?
O23 C05H C05V 106.0(7) . . ?
O23 C05H C05W 110.2(7) . . ?
C05V C05H H05P 107.2 . . ?
C05W C05H H05P 107.2 . . ?
C05W C05H C05V 118.7(7) . . ?
C04O C05I H05Q 109.5 . . ?
C04O C05I H05R 109.5 . . ?
C04O C05I H05S 109.5 . . ?
H05Q C05I H05R 109.5 . . ?
H05Q C05I H05S 109.5 . . ?
H05R C05I H05S 109.5 . . ?
O26 C05K O27 128.0(8) . . ?
O26 C05K C05R 116.0(7) . . ?
O27 C05K C05R 115.6(7) . . ?
C04F C05M C06H 105.6(8) . . ?
C06A C05M C04F 115.2(8) . . ?
C06A C05M C06H 103.6(11) . . ?
C068 C05M C04F 112.1(8) . . ?
C068 C05M C06A 113.9(9) . . ?
C068 C05M C06H 105.2(10) . . ?
C03Z C05N H05T 109.5 . . ?
C03Z C05N H05U 109.5 . . ?
C03Z C05N H05V 109.5 . . ?
H05T C05N H05U 109.5 . . ?
H05T C05N H05V 109.5 . . ?
H05U C05N H05V 109.5 . . ?
H05W C05O H05X 109.5 . . ?
H05W C05O H05Y 109.5 . . ?
H05X C05O H05Y 109.5 . . ?
C054 C05O H05W 109.5 . . ?
C054 C05O H05X 109.5 . . ?
C054 C05O H05Y 109.5 . . ?
C05K C05R H05Z 109.5 . . ?
C05K C05R HH 109.5 . . ?
C05K C05R HI 109.5 . . ?
H05Z C05R HH 109.5 . . ?
H05Z C05R HI 109.5 . . ?
HH C05R HI 109.5 . . ?
C05H C05V H05 109.5 . . ?
C05H C05V HJ 109.5 . . ?
C05H C05V HK 109.5 . . ?
H05 C05V HJ 109.5 . . ?
H05 C05V HK 109.5 . . ?
HJ C05V HK 109.5 . . ?
C05H C05W H2 109.5 . . ?
C05H C05W HL 109.5 . . ?
C05H C05W HM 109.5 . . ?
H2 C05W HL 109.5 . . ?
H2 C05W HM 109.5 . . ?
HL C05W HM 109.5 . . ?
C03Z C05X H3 109.5 . . ?
C03Z C05X HN 109.5 . . ?
C03Z C05X HO 109.5 . . ?
H3 C05X HN 109.5 . . ?
H3 C05X HO 109.5 . . ?
HN C05X HO 109.5 . . ?
C04E C05Y H4 109.5 . . ?
C04E C05Y HP 109.5 . . ?
C04E C05Y HQ 109.5 . . ?
H4 C05Y HP 109.5 . . ?
H4 C05Y HQ 109.5 . . ?
HP C05Y HQ 109.5 . . ?
C05A C05Z H5 109.5 . . ?
C05A C05Z HR 109.5 . . ?
C05A C05Z HS 109.5 . . ?
H5 C05Z HR 109.5 . . ?
H5 C05Z HS 109.5 . . ?
HR C05Z HS 109.5 . . ?
C47 C24 H24A 109.5 . . ?
C47 C24 H24B 109.5 . . ?
C47 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C05M C06A H06A 109.5 . . ?
C05M C06A H06B 109.5 . . ?
C05M C06A H06C 109.5 . . ?
H06A C06A H06B 109.5 . . ?
H06A C06A H06C 109.5 . . ?
H06B C06A H06C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C05M C06H H06D 109.5 . . ?
C05M C06H H06E 109.5 . . ?
C05M C06H H06F 109.5 . . ?
H06D C06H H06E 109.5 . . ?
H06D C06H H06F 109.5 . . ?
H06E C06H H06F 109.5 . . ?
C04P C06L H06G 109.5 . . ?
C04P C06L H06H 109.5 . . ?
C04P C06L H06I 109.5 . . ?
H06G C06L H06H 109.5 . . ?
H06G C06L H06I 109.5 . . ?
H06H C06L H06I 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C23 C51 H51A 109.5 . . ?
C23 C51 H51B 109.5 . . ?
C23 C51 H51C 109.5 . . ?
C47 C43 H43A 109.5 . . ?
C47 C43 H43B 109.5 . . ?
C47 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 C22 H22A 109.5 . . ?
C34 C22 H22B 109.5 . . ?
C34 C22 H22C 109.5 . . ?
C22 C34 C27 113.0(12) . . ?
C22 C34 C40 110.3(12) . . ?
C30 C34 C22 111.3(11) . . ?
C30 C34 C27 108.7(12) . . ?
C30 C34 C40 105.3(13) . . ?
C40 C34 C27 108.0(11) . . ?
C34 C30 H30A 109.5 . . ?
C34 C30 H30B 109.5 . . ?
C34 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C35 H35 117.7 . . ?
C27 C35 C033 124.5(11) . . ?
C033 C35 H35 117.7 . . ?
C35 C27 C34 122.6(14) . . ?
C35 C27 C13 116.2(13) . . ?
C13 C27 C34 120.6(14) . . ?
C01P C13 H13 119.3 . . ?
C27 C13 C01P 121.4(12) . . ?
C27 C13 H13 119.3 . . ?
O4 C014 O4 127.3(6) . 2_655 ?
O4 C014 C015 116.4(3) . . ?
O4 C014 C015 116.3(3) 2_655 . ?
O5 C015 O5 127.7(6) . 2_655 ?
O5 C015 C014 116.1(3) . . ?
O5 C015 C014 116.1(3) 2_655 . ?
O15 C016 C01H 115.2(4) . . ?
O16 C016 O15 128.9(4) . . ?
O16 C016 C01H 116.0(4) . . ?
O28 C017 O28 129.1(7) 2_655 . ?
O28 C017 C01M 115.4(3) . . ?
O28 C017 C01M 115.4(3) 2_655 . ?
C01F C018 C01N 120.3(4) . . ?
C022 C018 C01F 117.7(5) . . ?
C022 C018 C01N 121.8(5) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C23 C48 H48A 109.5 . . ?
C23 C48 H48B 109.5 . . ?
C23 C48 H48C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C23 C50 H50A 109.5 . . ?
C23 C50 H50B 109.5 . . ?
C23 C50 H50C 109.5 . . ?
C01Z C020 C02S 120.9(5) . . ?
C02R C020 C01Z 116.4(5) . . ?
C02R C020 C02S 121.9(5) . . ?
C01S C021 C02S 121.3(5) . . ?
C030 C021 C01S 117.0(5) . . ?
C030 C021 C02S 121.4(5) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C52 H52A 109.5 . . ?
C23 C52 H52B 109.5 . . ?
C23 C52 H52C 109.5 . . ?
C2 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C7 C8 C2 123.4(8) . . ?
C02I C022 H022 118.5 . . ?
C018 C022 C02I 123.0(5) . . ?
C018 C022 H022 118.5 . . ?
C01Y C023 C03V 122.1(5) . . ?
C03U C023 C01Y 116.7(5) . . ?
C03U C023 C03V 120.5(5) . . ?
C8 C2 C3 117.7(7) . . ?
C8 C2 C1 118.1(7) . . ?
C3 C2 C1 123.3(7) . . ?
C04T C23 C51 98.2(8) . . ?
C04T C23 C48 107.0(10) . . ?
C50 C23 C04T 119.0(12) . . ?
C50 C23 C48 101.3(15) . . ?
C50 C23 C52 112.5(17) . . ?
C52 C23 C04T 115.6(14) . . ?
C52 C23 C48 97.7(17) . . ?
C49 C23 C04T 117.0(8) . . ?
C49 C23 C51 93.1(13) . . ?
C49 C23 C33 127.3(15) . . ?
C33 C23 C04T 110.8(12) . . ?
C33 C23 C51 101.1(13) . . ?
C01I C024 C02H 120.2(4) . . ?
C03H C024 C01I 116.6(5) . . ?
C03H C024 C02H 122.9(5) . . ?
C01D C025 C01N 123.2(4) . . ?
C01D C025 C02Z 117.7(4) . . ?
C02Z C025 C01N 119.1(5) . . ?
C04P C25 H25A 109.5 . . ?
C04P C25 H25B 109.5 . . ?
C04P C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C01K C026 C01Q 117.9(4) . . ?
C01K C026 H02N 107.8 . . ?
C01K C026 H02O 107.8 . . ?
C01Q C026 H02N 107.8 . . ?
C01Q C026 H02O 107.8 . . ?
H02N C026 H02O 107.2 . . ?
C23 C49 H49A 109.5 . . ?
C23 C49 H49B 109.5 . . ?
C23 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C01G C027 H027 118.5 . . ?
C02M C027 C01G 123.1(5) . . ?
C02M C027 H027 118.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
O12 C028 C02A 119.0(4) . . ?
O12 C028 C02J 117.3(4) . . ?
C02J C028 C02A 123.7(5) . . ?
C03Z C28 H28A 109.5 . . ?
C03Z C28 H28B 109.5 . . ?
C03Z C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C01E C029 C01R 114.4(4) . . ?
C01E C029 H02Q 108.7 . . ?
C01E C029 H02S 108.7 . . ?
C01R C029 H02Q 108.7 . . ?
C01R C029 H02S 108.7 . . ?
H02Q C029 H02S 107.6 . . ?
C04P C29 H29A 109.5 . . ?
C04P C29 H29B 109.5 . . ?
C04P C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C10 C7 110.4(9) . . ?
C12 C10 C9 103.7(8) . . ?
C7 C10 C9 109.2(7) . . ?
C11 C10 C12 108.3(9) . . ?
C11 C10 C7 110.4(8) . . ?
C11 C10 C9 114.7(8) . . ?
C18 C030 C021 123.2(5) . . ?
C18 C030 H030 118.4 . . ?
C021 C030 H030 118.4 . . ?
C02G C031 H031 118.9 . . ?
C02J C031 C02G 122.1(5) . . ?
C02J C031 H031 118.9 . . ?
C04P C31 H31A 109.5 . . ?
C04P C31 H31B 109.5 . . ?
C04P C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C04P C32 H32A 109.5 . . ?
C04P C32 H32B 109.5 . . ?
C04P C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C02D C032 H032 118.7 . . ?
C18 C032 C02D 122.7(5) . . ?
C18 C032 H032 118.7 . . ?
C01L C033 C02Y 121.7(4) . . ?
C01L C033 C35 117.0(6) . . ?
C35 C033 C02Y 121.3(6) . . ?
C42 C033 C01L 114.7(13) . . ?
C42 C033 C02Y 115.2(13) . . ?
C6 C4 C5 118.4(6) . . ?
C6 C4 C3 114.8(7) . . ?
C3 C4 C5 123.6(7) . . ?
C01V C034 C02V 123.3(5) . . ?
C01V C034 H034 118.3 . . ?
C02V C034 H034 118.3 . . ?
C02L C035 C03L 117.2(4) . . ?
C02L C035 C03Z 120.6(5) . . ?
C03L C035 C03Z 122.2(5) . . ?
C4 C6 H6 117.7 . . ?
C4 C6 C7 124.6(8) . . ?
C7 C6 H6 117.7 . . ?
C02F C036 C03J 122.7(5) . . ?
C03R C036 C02F 118.3(6) . . ?
C03R C036 C03J 119.0(5) . . ?
C8 C7 C10 125.2(8) . . ?
C8 C7 C6 115.6(7) . . ?
C6 C7 C10 119.1(8) . . ?
C03B C037 C03D 120.4(5) . . ?
C03B C037 C049 119.8(5) . . ?
C049 C037 C03D 119.8(5) . . ?
C01R C038 H038 119.3 . . ?
C02U C038 C01R 121.3(5) . . ?
C02U C038 H038 119.3 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C02V C039 C04V 108.3(5) . . ?
C04M C039 C02V 113.0(5) . . ?
C04M C039 C04Q 110.4(5) . . ?
C04M C039 C04V 107.6(5) . . ?
C04Q C039 C02V 109.0(5) . . ?
C04Q C039 C04V 108.5(6) . . ?
C04Z C040 C03P 109.1(5) . . ?
C04Z C040 C052 109.5(6) . . ?
C04Z C040 C058 111.2(6) . . ?
C052 C040 C03P 111.8(5) . . ?
C052 C040 C058 106.3(6) . . ?
C058 C040 C03P 108.9(5) . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C02Q C041 C5 120.2(6) . . ?
C056 C041 C02Q 118.2(6) . . ?
C056 C041 C5 120.5(6) . . ?
C03X C042 C04P 122.5(6) . . ?
C03X C042 C049 117.1(5) . . ?
C049 C042 C04P 120.4(6) . . ?
C033 C42 H42 120.5 . . ?
C033 C42 C45 119(2) . . ?
C45 C42 H42 120.5 . . ?
C03Y C043 H7 109.5 . . ?
C03Y C043 HT 109.5 . . ?
C03Y C043 HU 109.5 . . ?
H7 C043 HT 109.5 . . ?
H7 C043 HU 109.5 . . ?
HT C043 HU 109.5 . . ?
C23 C33 H33A 109.5 . . ?
C23 C33 H33B 109.5 . . ?
C23 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C04E C44 H44A 109.5 . . ?
C04E C44 H44B 109.5 . . ?
C04E C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C19 C044 C26 105(2) . . ?
C02I C044 C19 122.6(19) . . ?
C02I C044 C26 100.0(17) . . ?
C02I C044 C05C 106.6(5) . . ?
C02I C044 C063 110.2(6) . . ?
C20 C044 C19 111(2) . . ?
C20 C044 C26 104(2) . . ?
C20 C044 C02I 111.7(18) . . ?
C063 C044 C05C 106.7(6) . . ?
C066 C044 C02I 113.1(6) . . ?
C066 C044 C05C 109.7(8) . . ?
C066 C044 C063 110.2(8) . . ?
C42 C45 C47 117(2) . . ?
C46 C45 C47 126(2) . . ?
C46 C45 C42 116(2) . . ?
C17 C15 C18 113.5(5) . . ?
C17 C15 C16 106.6(7) . . ?
C16 C15 C18 111.9(6) . . ?
C53 C15 C18 108.8(6) . . ?
C53 C15 C17 109.9(7) . . ?
C53 C15 C16 105.9(8) . . ?
C01P C46 C45 122(2) . . ?
C01P C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C03O C046 C04T 121.8(6) . . ?
C03O C046 H046 119.1 . . ?
C04T C046 H046 119.1 . . ?
O00X C3 C2 116.6(6) . . ?
O00X C3 C4 119.7(5) . . ?
C2 C3 C4 123.4(6) . . ?
C037 C049 C042 121.7(6) . . ?
C037 C049 H049 119.2 . . ?
C042 C049 H049 119.2 . . ?
C04R C050 C05A 119.9(7) . . ?
C056 C050 C04R 118.1(6) . . ?
C056 C050 C05A 122.0(6) . . ?
C04J C1 H1A 107.5 . . ?
C04J C1 H1B 107.5 . . ?
C2 C1 C04J 119.4(8) . . ?
C2 C1 H1A 107.5 . . ?
C2 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
C040 C052 H9 109.5 . . ?
C040 C052 HV 109.5 . . ?
C040 C052 HW 109.5 . . ?
H9 C052 HV 109.5 . . ?
H9 C052 HW 109.5 . . ?
HV C052 HW 109.5 . . ?
C04B C053 H10 109.5 . . ?
C04B C053 HX 109.5 . . ?
C04B C053 HY 109.5 . . ?
H10 C053 HX 109.5 . . ?
H10 C053 HY 109.5 . . ?
HX C053 HY 109.5 . . ?
C03T C054 C062 107.0(6) . . ?
C04W C054 C03T 112.6(6) . . ?
C04W C054 C05O 109.2(7) . . ?
C04W C054 C062 106.7(7) . . ?
C05O C054 C03T 109.1(6) . . ?
C05O C054 C062 112.2(8) . . ?
C04J C055 H055 118.2 . . ?
C04T C055 C04J 123.6(6) . . ?
C04T C055 H055 118.2 . . ?
C041 C056 H056 118.8 . . ?
C050 C056 C041 122.4(6) . . ?
C050 C056 H056 118.8 . . ?
C040 C058 H11 109.5 . . ?
C040 C058 HZ 109.5 . . ?
C040 C058 H12 109.5 . . ?
H11 C058 HZ 109.5 . . ?
H11 C058 H12 109.5 . . ?
HZ C058 H12 109.5 . . ?
C05A C060 H06J 109.5 . . ?
C05A C060 H06K 109.5 . . ?
C05A C060 H06L 109.5 . . ?
H06J C060 H06K 109.5 . . ?
H06J C060 H06L 109.5 . . ?
H06K C060 H06L 109.5 . . ?
C054 C062 H06M 109.5 . . ?
C054 C062 H06N 109.5 . . ?
C054 C062 H06O 109.5 . . ?
H06M C062 H06N 109.5 . . ?
H06M C062 H06O 109.5 . . ?
H06N C062 H06O 109.5 . . ?
C044 C063 H06P 109.5 . . ?
C044 C063 H06Q 109.5 . . ?
C044 C063 H06R 109.5 . . ?
H06P C063 H06Q 109.5 . . ?
H06P C063 H06R 109.5 . . ?
H06Q C063 H06R 109.5 . . ?
C05A C14 H14A 109.5 . . ?
C05A C14 H14B 109.5 . . ?
C05A C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C044 C066 H06S 109.5 . . ?
C044 C066 H06T 109.5 . . ?
C044 C066 H06U 109.5 . . ?
H06S C066 H06T 109.5 . . ?
H06S C066 H06U 109.5 . . ?
H06T C066 H06U 109.5 . . ?
C15 C53 H53A 109.5 . . ?
C15 C53 H53B 109.5 . . ?
C15 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C05M C068 H06V 109.5 . . ?
C05M C068 H06W 109.5 . . ?
C05M C068 H06X 109.5 . . ?
H06V C068 H06W 109.5 . . ?
H06V C068 H06X 109.5 . . ?
H06W C068 H06X 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti2 O22 C03B -115.5(5) . . . . ?
Ti1 Ti2 O23 C05H -39.5(12) . . . . ?
Ti1 O00V C01M O00V 177.7(2) 2_655 . . 2_655 ?
Ti1 O00V C01M C017 -2.3(2) 2_655 . . . ?
Ti1 O00X C3 C2 122.0(7) . . . . ?
Ti1 O00X C3 C4 -64.4(10) . . . . ?
Ti1 O24 C01J C02B 104.6(4) . . . . ?
Ti1 O24 C01J C02N -76.4(5) . . . . ?
Ti1 O28 C017 O28 -179.4(2) . . . 2_655 ?
Ti1 O28 C017 C01M 0.6(2) . . . . ?
Ti1 O29 C02Q C03F 101.5(6) . . . . ?
Ti1 O29 C02Q C041 -77.6(7) . . . . ?
Ti2 Ti1 O00X C3 -90.4(5) . . . . ?
Ti2 Ti1 O25 Ti3 -151.3(5) . . . . ?
Ti2 Ti1 O29 C02Q -121.5(5) . . . . ?
Ti2 Ti3 O01C C04D -117.1(14) . . . . ?
Ti2 O22 C03B C03G -101.1(6) . . . . ?
Ti2 O22 C03B C037 82.4(6) . . . . ?
Ti2 O23 C05H C05V -103.5(11) . . . . ?
Ti2 O23 C05H C05W 126.9(10) . . . . ?
Ti2 O24 C01J C02B -80.9(5) . . . . ?
Ti2 O24 C01J C02N 98.1(5) . . . . ?
Ti2 O26 C05K O27 -14.7(13) . . . . ?
Ti2 O26 C05K C05R 157.6(5) . . . . ?
Ti3 Ti2 O22 C03B 168.1(5) . . . . ?
Ti3 Ti2 O23 C05H 71.4(11) . . . . ?
Ti3 Ti4 O18 C01S -95.8(4) . . . . ?
Ti3 Ti4 O19 C01Z -121.3(4) . . . . ?
Ti3 Ti4 O20 Ti2 -150.7(5) . . . . ?
Ti3 O01C C04D C03O -40(2) . . . . ?
Ti3 O01C C04D C04J 140.7(13) . . . . ?
Ti3 O21 C02F C03I 106.1(5) . . . . ?
Ti3 O21 C02F C036 -75.0(5) . . . . ?
Ti3 O27 C05K O26 2.6(12) . . . . ?
Ti3 O27 C05K C05R -169.7(5) . . . . ?
Ti4 Ti3 O01C C04D 22.7(18) . . . . ?
Ti4 O16 C016 O15 177.2(4) . . . . ?
Ti4 O16 C016 C01H -3.4(4) . . . . ?
Ti4 O17 C01H O14 -175.7(4) . . . . ?
Ti4 O17 C01H C016 3.9(5) . . . . ?
Ti4 O18 C01S C02D 115.3(4) . . . . ?
Ti4 O18 C01S C021 -67.5(6) . . . . ?
Ti4 O19 C01Z C01V 97.4(6) . . . . ?
Ti4 O19 C01Z C020 -78.9(6) . . . . ?
Ti4 O21 C02F C03I -66.7(6) . . . . ?
Ti4 O21 C02F C036 112.2(5) . . . . ?
Ti5 Ti6 O00Z C01I 37.6(10) . . . . ?
Ti5 O00B C01X C01O -66.3(6) . . . . ?
Ti5 O00B C01X C01R 112.2(4) . . . . ?
Ti5 O12 C028 C02A -78.6(6) . . . . ?
Ti5 O12 C028 C02J 97.5(6) . . . . ?
Ti5 O13 C01Y C01Q 116.0(5) . . . . ?
Ti5 O13 C01Y C023 -67.9(6) . . . . ?
Ti5 O14 C01H O17 -176.6(4) . . . . ?
Ti5 O14 C01H C016 3.9(5) . . . . ?
Ti5 O15 C016 O16 177.3(4) . . . . ?
Ti5 O15 C016 C01H -2.1(4) . . . . ?
Ti6 Ti5 O11 Ti7 -149.6(4) . . . . ?
Ti6 Ti5 O12 C028 -123.1(4) . . . . ?
Ti6 Ti5 O13 C01Y -96.5(4) . . . . ?
Ti6 Ti7 O9 C04O 73.4(9) . . . . ?
Ti6 Ti7 O10 C01B 168.3(4) . . . . ?
Ti6 O00B C01X C01O 108.1(5) . . . . ?
Ti6 O00B C01X C01R -73.4(5) . . . . ?
Ti6 O00Z C01I C01E -47.0(12) . . . . ?
Ti6 O00Z C01I C024 133.7(8) . . . . ?
Ti6 O3 C04G O7 5.1(8) . . . . ?
Ti6 O3 C04G C05B -173.3(4) . . . . ?
Ti7 Ti6 O00Z C01I -115.8(9) . . . . ?
Ti7 Ti8 O1 C01F -121.4(4) . . . . ?
Ti7 Ti8 O2 C01L -85.7(4) . . . . ?
Ti7 Ti8 O8 Ti6 -151.7(4) . . . . ?
Ti7 O6 C01D C01G -82.5(5) . . . . ?
Ti7 O6 C01D C025 97.7(5) . . . . ?
Ti7 O7 C04G O3 -18.5(9) . . . . ?
Ti7 O7 C04G C05B 159.8(5) . . . . ?
Ti7 O9 C04O C05D -102.0(9) . . . . ?
Ti7 O9 C04O C05I 130.4(8) . . . . ?
Ti7 O10 C01B C01A 84.7(6) . . . . ?
Ti7 O10 C01B C01K -99.9(5) . . . . ?
Ti8 Ti7 O9 C04O -41.5(10) . . . . ?
Ti8 Ti7 O10 C01B -116.8(4) . . . . ?
Ti8 O1 C01F C02E -78.7(5) . . . . ?
Ti8 O1 C01F C018 98.0(5) . . . . ?
Ti8 O2 C01L C01P 120.0(5) . . . . ?
Ti8 O2 C01L C033 -62.9(6) . . . . ?
Ti8 O4 C014 O4 -176.6(2) . . . 2_655 ?
Ti8 O4 C014 C015 3.4(2) . . . . ?
Ti8 O5 C015 O5 177.9(2) . . . 2_655 ?
Ti8 O5 C015 C014 -2.1(2) . . . . ?
Ti8 O6 C01D C01G 101.3(4) . . . . ?
Ti8 O6 C01D C025 -78.5(5) . . . . ?
O30 Ti6 O00Z C01I -36.2(9) . . . . ?
O31 Ti3 O01C C04D -47.6(16) . . . . ?
O00B Ti5 O11 Ti6 10.76(14) . . . . ?
O00B Ti5 O11 Ti7 -138.8(3) . . . . ?
O00B Ti5 O12 C028 -86.2(4) . . . . ?
O00B Ti6 O00Z C01I 62.8(9) . . . . ?
O00V Ti1 O00X C3 -173.6(5) 2_655 . . . ?
O00V Ti1 O25 Ti2 -88.98(17) 2_655 . . . ?
O00V Ti1 O25 Ti3 119.8(4) 2_655 . . . ?
O00V Ti1 O29 C02Q 1.4(9) 2_655 . . . ?
O00V C01M C017 O28 1.2(2) . . . 2_655 ?
O00V C01M C017 O28 -178.8(2) . . . . ?
O00V C01M C017 O28 1.2(2) 2_655 . . . ?
O00V C01M C017 O28 -178.8(2) 2_655 . . 2_655 ?
O00X Ti1 O25 Ti2 -175.76(18) . . . . ?
O00X Ti1 O25 Ti3 33.0(4) . . . . ?
O00X Ti1 O29 C02Q 93.7(5) . . . . ?
O00Z C01I C024 C02H -13.5(7) . . . . ?
O00Z C01I C024 C03H 173.6(5) . . . . ?
O1 Ti8 O2 C01L 23.9(4) . . . . ?
O1 Ti8 O8 Ti6 -68.2(4) . . . . ?
O1 Ti8 O8 Ti7 83.57(16) . . . . ?
O1 C01F C02E C02K 179.3(4) . . . . ?
O1 C01F C02E C02Y 9.0(7) . . . . ?
O1 C01F C018 C01N -3.9(6) . . . . ?
O1 C01F C018 C022 -179.7(4) . . . . ?
O01C C04D C04J C1 -12.7(11) . . . . ?
O01C C04D C04J C055 172.2(7) . . . . ?
O2 Ti8 O1 C01F 94.6(4) . . . . ?
O2 Ti8 O8 Ti6 30.0(4) . . . . ?
O2 Ti8 O8 Ti7 -178.28(14) . . . . ?
O2 C01L C01P C02H 10.3(7) . . . . ?
O2 C01L C01P C13 -167.2(7) . . . . ?
O2 C01L C01P C46 166.3(14) . . . . ?
O2 C01L C033 C02Y -14.4(8) . . . . ?
O2 C01L C033 C35 168.2(7) . . . . ?
O2 C01L C033 C42 -160.9(15) . . . . ?
O3 Ti6 O00Z C01I 149.8(9) . . . . ?
O4 Ti8 O1 C01F -0.8(4) . . . . ?
O4 Ti8 O2 C01L 113.1(4) . . . . ?
O4 Ti8 O8 Ti6 167.1(3) . . . . ?
O4 Ti8 O8 Ti7 -41.2(4) . . . . ?
O4 C014 C015 O5 -0.9(2) 2_655 . . 2_655 ?
O4 C014 C015 O5 179.1(2) 2_655 . . . ?
O4 C014 C015 O5 179.1(2) . . . 2_655 ?
O4 C014 C015 O5 -0.9(2) . . . . ?
O5 Ti8 O1 C01F -3.2(8) . . . . ?
O5 Ti8 O2 C01L -169.8(4) . . . . ?
O5 Ti8 O8 Ti6 117.2(3) . . . . ?
O5 Ti8 O8 Ti7 -91.08(14) . . . . ?
O6 Ti7 O9 C04O -61.0(9) . . . . ?
O6 Ti7 O10 C01B -77.1(4) . . . . ?
O6 Ti8 O1 C01F -85.4(4) . . . . ?
O6 Ti8 O8 Ti6 -152.0(4) . . . . ?
O6 Ti8 O8 Ti7 -0.24(13) . . . . ?
O6 C01D C01G C02O 2.2(7) . . . . ?
O6 C01D C01G C027 -179.1(4) . . . . ?
O6 C01D C025 C01N 0.1(7) . . . . ?
O6 C01D C025 C02Z -179.6(4) . . . . ?
O7 Ti7 O9 C04O 26.0(9) . . . . ?
O8 Ti6 O00Z C01I -121.8(9) . . . . ?
O8 Ti7 O9 C04O 6.9(11) . . . . ?
O8 Ti7 O10 C01B -151.7(4) . . . . ?
O8 Ti8 O1 C01F -160.1(4) . . . . ?
O8 Ti8 O2 C01L -84.0(4) . . . . ?
O9 Ti7 O10 C01B 21.9(4) . . . . ?
O10 Ti7 O9 C04O -156.9(9) . . . . ?
O10 C01B C01K C03L -176.0(4) . . . . ?
O10 C01B C01K C026 0.9(7) . . . . ?
O11 Ti5 O12 C028 -162.2(4) . . . . ?
O11 Ti5 O13 C01Y -80.3(4) . . . . ?
O11 Ti6 O00Z C01I -3.7(13) . . . . ?
O11 Ti7 O9 C04O 107.7(9) . . . . ?
O11 Ti7 O10 C01B 131.8(4) . . . . ?
O12 Ti5 O11 Ti6 100.33(16) . . . . ?
O12 Ti5 O11 Ti7 -49.2(3) . . . . ?
O12 Ti5 O13 C01Y 24.1(4) . . . . ?
O13 Ti5 O11 Ti6 -162.73(15) . . . . ?
O13 Ti5 O11 Ti7 47.7(3) . . . . ?
O13 Ti5 O12 C028 92.9(4) . . . . ?
O13 C01Y C023 C03U -177.5(5) . . . . ?
O13 C01Y C023 C03V -7.2(8) . . . . ?
O14 Ti5 O11 Ti6 -75.46(15) . . . . ?
O14 Ti5 O11 Ti7 135.0(3) . . . . ?
O14 Ti5 O12 C028 1.8(8) . . . . ?
O14 Ti5 O13 C01Y -171.3(4) . . . . ?
O14 C01H C016 O15 -1.2(5) . . . . ?
O14 C01H C016 O16 179.3(4) . . . . ?
O15 Ti5 O11 Ti6 -14.7(4) . . . . ?
O15 Ti5 O11 Ti7 -164.3(3) . . . . ?
O15 Ti5 O12 C028 -3.4(4) . . . . ?
O15 Ti5 O13 C01Y 112.0(4) . . . . ?
O16 Ti4 O18 C01S 113.5(4) . . . . ?
O16 Ti4 O19 C01Z -2.3(5) . . . . ?
O16 Ti4 O20 Ti2 -168.8(3) . . . . ?
O16 Ti4 O20 Ti3 -18.0(4) . . . . ?
O17 Ti4 O18 C01S -169.7(4) . . . . ?
O17 Ti4 O19 C01Z 4.1(9) . . . . ?
O17 Ti4 O20 Ti2 132.2(4) . . . . ?
O17 Ti4 O20 Ti3 -77.11(16) . . . . ?
O17 C01H C016 O15 179.2(4) . . . . ?
O17 C01H C016 O16 -0.3(6) . . . . ?
O18 Ti4 O19 C01Z 94.0(5) . . . . ?
O18 Ti4 O20 Ti2 45.6(4) . . . . ?
O18 Ti4 O20 Ti3 -163.68(16) . . . . ?
O18 C01S C02D C03M 7.3(7) . . . . ?
O18 C01S C02D C032 -177.5(4) . . . . ?
O18 C01S C021 C02S -9.1(7) . . . . ?
O18 C01S C021 C030 177.1(4) . . . . ?
O19 Ti4 O18 C01S 24.8(4) . . . . ?
O19 Ti4 O20 Ti2 -51.6(4) . . . . ?
O19 Ti4 O20 Ti3 99.10(17) . . . . ?
O19 C01Z C020 C02R 179.8(5) . . . . ?
O19 C01Z C020 C02S 9.7(8) . . . . ?
O20 Ti2 O22 C03B 131.7(5) . . . . ?
O20 Ti2 O23 C05H 108.1(11) . . . . ?
O20 Ti3 O01C C04D -19.4(19) . . . . ?
O20 Ti4 O18 C01S -80.1(4) . . . . ?
O20 Ti4 O19 C01Z -160.6(4) . . . . ?
O21 Ti3 O01C C04D 51.0(16) . . . . ?
O21 Ti4 O19 C01Z -84.7(5) . . . . ?
O21 Ti4 O20 Ti2 -140.2(4) . . . . ?
O21 Ti4 O20 Ti3 10.57(15) . . . . ?
O21 C02F C03I C03Q -3.4(7) . . . . ?
O21 C02F C03I C04C 177.9(5) . . . . ?
O21 C02F C036 C03J 1.4(7) . . . . ?
O21 C02F C036 C03R -177.6(4) . . . . ?
O22 Ti2 O23 C05H -154.6(11) . . . . ?
O22 C03B C03G C03M -0.7(8) . . . . ?
O22 C03B C03G C03X -175.8(5) . . . . ?
O22 C03B C037 C03D -3.2(8) . . . . ?
O22 C03B C037 C049 176.1(5) . . . . ?
O23 Ti2 O22 C03B 22.3(5) . . . . ?
O24 Ti1 O25 Ti2 1.79(15) . . . . ?
O24 Ti1 O25 Ti3 -149.5(4) . . . . ?
O24 Ti1 O29 C02Q -86.0(5) . . . . ?
O24 Ti2 O22 C03B -76.5(5) . . . . ?
O24 Ti2 O23 C05H -59.1(11) . . . . ?
O24 C01J C02B C03D -0.8(6) . . . . ?
O24 C01J C02B C03E 178.6(4) . . . . ?
O24 C01J C02N C02T -1.1(7) . . . . ?
O24 C01J C02N C03S -178.4(4) . . . . ?
O25 Ti1 O00X C3 -86.1(5) . . . . ?
O25 Ti1 O29 C02Q -161.0(5) . . . . ?
O25 Ti2 O22 C03B -150.8(5) . . . . ?
O25 Ti2 O23 C05H 9.7(14) . . . . ?
O25 Ti3 O01C C04D -128.5(16) . . . . ?
O26 Ti2 O22 C03B 30.8(12) . . . . ?
O26 Ti2 O23 C05H 27.2(11) . . . . ?
O27 Ti3 O01C C04D 139.6(16) . . . . ?
O28 Ti1 O00X C3 109.7(5) . . . . ?
O28 Ti1 O25 Ti2 -34.7(4) . . . . ?
O28 Ti1 O25 Ti3 174.0(3) . . . . ?
O28 Ti1 O29 C02Q -2.5(5) . . . . ?
O29 Ti1 O00X C3 21.5(5) . . . . ?
O29 Ti1 O25 Ti2 86.51(18) . . . . ?
O29 Ti1 O25 Ti3 -64.7(4) . . . . ?
O29 C02Q C03F C02T -7.4(8) . . . . ?
O29 C02Q C03F C04R 179.8(6) . . . . ?
O29 C02Q C041 C5 12.4(9) . . . . ?
O29 C02Q C041 C056 -179.7(6) . . . . ?
C01A C01B C01K C03L -0.7(7) . . . . ?
C01A C01B C01K C026 176.2(4) . . . . ?
C01A C02L C035 C03L -2.6(8) . . . . ?
C01A C02L C035 C03Z 178.8(5) . . . . ?
C01B C01A C02L C035 -0.2(8) . . . . ?
C01B C01A C02O C01G -92.1(5) . . . . ?
C01B C01K C03L C035 -2.3(8) . . . . ?
C01B C01K C026 C01Q 104.2(5) . . . . ?
C01D C01G C02O C01A 97.0(5) . . . . ?
C01D C01G C027 C02M -2.2(7) . . . . ?
C01E C01I C024 C02H 167.2(5) . . . . ?
C01E C01I C024 C03H -5.7(7) . . . . ?
C01E C01U C03N C03H -4.5(9) . . . . ?
C01E C01U C03N C04E -178.8(6) . . . . ?
C01F C02E C02K C02I -1.7(8) . . . . ?
C01F C02E C02Y C033 -56.1(7) . . . . ?
C01F C018 C022 C02I 2.5(7) . . . . ?
C01G C01D C025 C01N -179.6(4) . . . . ?
C01G C01D C025 C02Z 0.6(7) . . . . ?
C01I C01E C01U C03N -1.7(8) . . . . ?
C01I C01E C029 C01R -77.9(6) . . . . ?
C01J C02B C03D C037 99.7(5) . . . . ?
C01J C02B C03E C03T -1.1(8) . . . . ?
C01J C02N C02T C03F 96.7(6) . . . . ?
C01J C02N C03S C03T 0.6(8) . . . . ?
C01K C03L C035 C02L 3.9(8) . . . . ?
C01K C03L C035 C03Z -177.5(6) . . . . ?
C01L C01P C02H C024 -144.4(5) . . . . ?
C01L C01P C13 C27 -6.5(15) . . . . ?
C01L C01P C46 C45 15(3) . . . . ?
C01L C033 C42 C45 -26(3) . . . . ?
C01N C018 C022 C02I -173.2(5) . . . . ?
C01O C02P C02U C04B -177.4(5) . . . . ?
C01O C02P C02U C038 1.8(8) . . . . ?
C01P C01L C033 C02Y 162.7(5) . . . . ?
C01P C01L C033 C35 -14.7(10) . . . . ?
C01P C01L C033 C42 16.2(16) . . . . ?
C01P C02H C024 C01I 85.2(6) . . . . ?
C01P C02H C024 C03H -102.4(6) . . . . ?
C01Q C01Y C023 C03U -1.7(8) . . . . ?
C01Q C01Y C023 C03V 168.7(5) . . . . ?
C01Q C02C C03P C03U 1.5(9) . . . . ?
C01Q C02C C03P C040 -177.5(5) . . . . ?
C01S C02D C03M C03G -144.2(5) . . . . ?
C01S C02D C032 C18 -1.4(8) . . . . ?
C01S C021 C030 C18 2.3(8) . . . . ?
C01U C01E C01I O00Z -172.3(5) . . . . ?
C01U C01E C01I C024 7.0(7) . . . . ?
C01U C01E C029 C01R 105.6(5) . . . . ?
C01U C03N C04E C05G -138.0(7) . . . . ?
C01U C03N C04E C05Y 108.0(8) . . . . ?
C01U C03N C04E C44 -10.9(12) . . . . ?
C01V C01Z C020 C02R 3.6(8) . . . . ?
C01V C01Z C020 C02S -166.5(5) . . . . ?
C01X C01O C02P C02U -1.4(8) . . . . ?
C01X C01O C03C C02J 97.9(6) . . . . ?
C01X C01R C029 C01E 102.6(5) . . . . ?
C01X C01R C038 C02U -1.1(7) . . . . ?
C01Y C01Q C02C C03P -3.2(8) . . . . ?
C01Y C01Q C026 C01K -142.7(5) . . . . ?
C01Z C01V C03Q C03I -90.0(6) . . . . ?
C01Z C01V C034 C02V 0.7(8) . . . . ?
C02A C03V C023 C01Y 96.2(7) . . . . ?
C02A C03V C023 C03U -93.8(7) . . . . ?
C2A C04P C042 C03X 116.9(14) . . . . ?
C2A C04P C042 C049 -62.0(14) . . . . ?
C02B C01J C02N C02T 177.9(4) . . . . ?
C02B C01J C02N C03S 0.6(7) . . . . ?
C02B C03D C037 C03B -89.6(6) . . . . ?
C02B C03D C037 C049 91.1(6) . . . . ?
C02B C03E C03T C03S 2.2(8) . . . . ?
C02B C03E C03T C054 -179.0(6) . . . . ?
C02C C01Q C01Y O13 179.3(4) . . . . ?
C02C C01Q C01Y C023 3.3(8) . . . . ?
C02C C01Q C026 C01K 42.6(7) . . . . ?
C02C C03P C03U C023 0.3(9) . . . . ?
C02C C03P C040 C04Z -65.9(7) . . . . ?
C02C C03P C040 C052 172.9(6) . . . . ?
C02C C03P C040 C058 55.7(8) . . . . ?
C02D C01S C021 C02S 168.0(5) . . . . ?
C02D C01S C021 C030 -5.8(7) . . . . ?
C02E C01F C018 C01N 172.7(4) . . . . ?
C02E C01F C018 C022 -3.1(7) . . . . ?
C02E C02Y C033 C01L 101.2(6) . . . . ?
C02E C02Y C033 C35 -81.5(9) . . . . ?
C02E C02Y C033 C42 -112.5(15) . . . . ?
C02F C03I C03Q C01V 98.2(6) . . . . ?
C02F C03I C04C C04F -0.5(9) . . . . ?
C02H C01P C13 C27 176.0(10) . . . . ?
C02H C01P C46 C45 172(2) . . . . ?
C02K C02E C02Y C033 133.9(5) . . . . ?
C02K C02I C022 C018 -1.5(8) . . . . ?
C02K C02I C044 C19 174(2) . . . . ?
C02K C02I C044 C26 -70.0(17) . . . . ?
C02K C02I C044 C20 40(2) . . . . ?
C02K C02I C044 C05C 119.0(6) . . . . ?
C02K C02I C044 C063 -125.5(7) . . . . ?
C02K C02I C044 C066 -1.6(11) . . . . ?
C02L C01A C01B O10 177.2(4) . . . . ?
C02L C01A C01B C01K 1.9(7) . . . . ?
C02L C01A C02O C01G 86.2(5) . . . . ?
C02M C02Z C025 C01D -0.4(8) . . . . ?
C02M C02Z C025 C01N 179.9(5) . . . . ?
C02N C01J C02B C03D -179.7(4) . . . . ?
C02N C01J C02B C03E -0.3(7) . . . . ?
C02N C02T C03F C02Q -85.3(6) . . . . ?
C02N C02T C03F C04R 87.0(7) . . . . ?
C02N C03S C03T C03E -2.0(9) . . . . ?
C02N C03S C03T C054 179.2(6) . . . . ?
C02O C01A C01B O10 -4.4(7) . . . . ?
C02O C01A C01B C01K -179.8(4) . . . . ?
C02O C01A C02L C035 -178.5(5) . . . . ?
C02O C01G C027 C02M 176.5(5) . . . . ?
C02P C01O C01X O00B 178.2(4) . . . . ?
C02P C01O C01X C01R -0.3(7) . . . . ?
C02P C01O C03C C02J -84.6(6) . . . . ?
C02P C02U C04B C04X -175.1(5) . . . . ?
C02P C02U C04B C05F 63.1(7) . . . . ?
C02P C02U C04B C053 -56.0(8) . . . . ?
C02P C02U C038 C01R -0.5(8) . . . . ?
C02Q C03F C04R C050 1.6(11) . . . . ?
C02Q C041 C056 C050 -1.9(13) . . . . ?
C02R C02V C034 C01V 0.2(8) . . . . ?
C02R C02V C039 C04M 179.2(5) . . . . ?
C02R C02V C039 C04Q 56.1(7) . . . . ?
C02R C02V C039 C04V -61.8(7) . . . . ?
C02S C021 C030 C18 -171.5(5) . . . . ?
C02T C02N C03S C03T -176.8(5) . . . . ?
C02T C03F C04R C050 -170.8(7) . . . . ?
C02V C02R C020 C01Z -2.6(8) . . . . ?
C02V C02R C020 C02S 167.4(5) . . . . ?
C02X C02A C03V C023 134.6(5) . . . . ?
C02X C02A C028 O12 178.9(5) . . . . ?
C02X C02A C028 C02J 3.1(8) . . . . ?
C02X C02G C03W C04N -123.9(6) . . . . ?
C02X C02G C03W C04S -3.7(8) . . . . ?
C02X C02G C03W C04Y 116.2(6) . . . . ?
C02X C02G C031 C02J 0.0(9) . . . . ?
C02Y C02E C02K C02I 168.8(5) . . . . ?
C02Y C033 C42 C45 -174.4(18) . . . . ?
C02Z C02M C03Y C04A 60.2(7) . . . . ?
C02Z C02M C03Y C04U -59.4(7) . . . . ?
C02Z C02M C03Y C043 -179.9(5) . . . . ?
C02Z C02M C027 C01G 2.4(8) . . . . ?
C03B C03G C03M C02D 100.7(6) . . . . ?
C03B C03G C03X C042 -1.5(9) . . . . ?
C03B C037 C049 C042 0.9(9) . . . . ?
C03C C01O C01X O00B -4.3(7) . . . . ?
C03C C01O C01X C01R 177.2(4) . . . . ?
C03C C01O C02P C02U -179.1(5) . . . . ?
C03C C02J C028 O12 -3.0(7) . . . . ?
C03C C02J C028 C02A 172.9(5) . . . . ?
C03C C02J C031 C02G -174.4(5) . . . . ?
C03D C02B C03E C03T 178.3(5) . . . . ?
C03D C037 C049 C042 -179.8(6) . . . . ?
C03E C02B C03D C037 -79.8(6) . . . . ?
C03E C03T C054 C04W 8.4(10) . . . . ?
C03E C03T C054 C05O -113.1(8) . . . . ?
C03E C03T C054 C062 125.3(8) . . . . ?
C03F C02Q C041 C5 -166.7(6) . . . . ?
C03F C02Q C041 C056 1.2(10) . . . . ?
C03F C04R C050 C05A 177.4(9) . . . . ?
C03F C04R C050 C056 -2.2(13) . . . . ?
C03G C03B C037 C03D -179.6(5) . . . . ?
C03G C03B C037 C049 -0.4(8) . . . . ?
C03G C03X C042 C04P -176.9(6) . . . . ?
C03G C03X C042 C049 2.0(10) . . . . ?
C03H C03N C04E C05G 47.8(10) . . . . ?
C03H C03N C04E C05Y -66.3(8) . . . . ?
C03H C03N C04E C44 174.9(8) . . . . ?
C03I C02F C036 C03J -179.7(5) . . . . ?
C03I C02F C036 C03R 1.3(7) . . . . ?
C03I C04C C04F C03R 1.5(10) . . . . ?
C03I C04C C04F C05M -177.9(7) . . . . ?
C03J C03O C04D O01C 11.9(10) . . . . ?
C03J C03O C04D C04J -168.4(7) . . . . ?
C03J C03O C046 C04T 175.4(7) . . . . ?
C03L C01K C026 C01Q -79.0(6) . . . . ?
C03M C02D C032 C18 173.7(5) . . . . ?
C03M C03G C03X C042 -176.5(6) . . . . ?
C03N C03H C024 C01I -0.9(8) . . . . ?
C03N C03H C024 C02H -173.6(5) . . . . ?
C03O C03J C036 C02F 101.8(6) . . . . ?
C03O C03J C036 C03R -79.2(7) . . . . ?
C03O C04D C04J C1 167.6(7) . . . . ?
C03O C04D C04J C055 -7.5(12) . . . . ?
C03P C03U C023 C01Y -0.2(8) . . . . ?
C03P C03U C023 C03V -170.7(5) . . . . ?
C03Q C01V C01Z O19 -3.3(7) . . . . ?
C03Q C01V C01Z C020 172.9(5) . . . . ?
C03Q C01V C034 C02V -174.6(5) . . . . ?
C03Q C03I C04C C04F -179.3(6) . . . . ?
C03R C04F C05M C06A -7.8(14) . . . . ?
C03R C04F C05M C06H -121.4(10) . . . . ?
C03R C04F C05M C068 124.6(10) . . . . ?
C03S C02N C02T C03F -86.1(6) . . . . ?
C03S C03T C054 C04W -172.8(6) . . . . ?
C03S C03T C054 C05O 65.7(8) . . . . ?
C03S C03T C054 C062 -55.9(10) . . . . ?
C03U C03P C040 C04Z 115.3(7) . . . . ?
C03U C03P C040 C052 -6.0(9) . . . . ?
C03U C03P C040 C058 -123.2(7) . . . . ?
C03V C02A C02X C02G 166.4(5) . . . . ?
C03V C02A C028 O12 11.2(8) . . . . ?
C03V C02A C028 C02J -164.6(5) . . . . ?
C03W C02G C02X C02A -177.4(5) . . . . ?
C03W C02G C031 C02J 177.5(5) . . . . ?
C03X C03G C03M C02D -84.5(7) . . . . ?
C03X C042 C049 C037 -1.7(10) . . . . ?
C03Y C02M C02Z C025 178.6(5) . . . . ?
C03Y C02M C027 C01G -177.2(5) . . . . ?
C47 C45 C46 C01P 170(2) . . . . ?
C04B C02U C038 C01R 178.7(5) . . . . ?
C04C C03I C03Q C01V -83.0(6) . . . . ?
C04C C04F C05M C06A 171.6(9) . . . . ?
C04C C04F C05M C06H 58.0(11) . . . . ?
C04C C04F C05M C068 -56.0(13) . . . . ?
C04D C03O C046 C04T -1.1(11) . . . . ?
C04D C04J C1 C2 92.2(9) . . . . ?
C04D C04J C055 C04T 0.1(13) . . . . ?
C04F C03R C036 C02F -0.2(8) . . . . ?
C04F C03R C036 C03J -179.2(5) . . . . ?
C5 C4 C6 C7 -168.7(9) . . . . ?
C5 C4 C3 O00X -8.4(13) . . . . ?
C5 C4 C3 C2 164.8(9) . . . . ?
C5 C041 C056 C050 166.0(8) . . . . ?
C04P C042 C049 C037 177.3(6) . . . . ?
C04R C050 C056 C041 2.4(14) . . . . ?
C21 C47 C45 C42 -164(3) . . . . ?
C21 C47 C45 C46 2(4) . . . . ?
C05A C050 C056 C041 -177.2(10) . . . . ?
C05N C03Z C035 C02L -174.5(7) . . . . ?
C05N C03Z C035 C03L 7.0(10) . . . . ?
C05X C03Z C035 C02L -64.8(8) . . . . ?
C05X C03Z C035 C03L 116.6(8) . . . . ?
C05Z C05A C050 C04R -52.5(14) . . . . ?
C05Z C05A C050 C056 127.1(10) . . . . ?
C24 C47 C45 C42 -57(3) . . . . ?
C24 C47 C45 C46 108(3) . . . . ?
C06L C04P C042 C03X -178.7(10) . . . . ?
C06L C04P C042 C049 2.5(13) . . . . ?
C43 C47 C45 C42 60(4) . . . . ?
C43 C47 C45 C46 -134(3) . . . . ?
C22 C34 C27 C35 179.0(14) . . . . ?
C22 C34 C27 C13 -9(2) . . . . ?
C34 C27 C13 C01P -175.4(12) . . . . ?
C30 C34 C27 C35 -56.9(19) . . . . ?
C30 C34 C27 C13 114.6(15) . . . . ?
C35 C27 C13 C01P -3.3(19) . . . . ?
C35 C033 C42 C45 76(3) . . . . ?
C27 C35 C033 C01L 4.2(15) . . . . ?
C27 C35 C033 C02Y -173.2(10) . . . . ?
C27 C35 C033 C42 -88(4) . . . . ?
C13 C01P C02H C024 33.0(9) . . . . ?
C13 C01P C46 C45 -77(4) . . . . ?
C018 C01F C02E C02K 2.7(7) . . . . ?
C018 C01F C02E C02Y -167.6(5) . . . . ?
C018 C01N C025 C01D 93.8(6) . . . . ?
C018 C01N C025 C02Z -86.4(5) . . . . ?
C020 C02R C02V C034 0.8(8) . . . . ?
C020 C02R C02V C039 -179.0(5) . . . . ?
C020 C02S C021 C01S 100.0(6) . . . . ?
C020 C02S C021 C030 -86.5(6) . . . . ?
C021 C01S C02D C03M -170.0(5) . . . . ?
C021 C01S C02D C032 5.3(7) . . . . ?
C021 C02S C020 C01Z -59.0(7) . . . . ?
C021 C02S C020 C02R 131.5(5) . . . . ?
C8 C2 C3 O00X 172.6(8) . . . . ?
C8 C2 C3 C4 -0.8(14) . . . . ?
C8 C2 C1 C04J 51.0(11) . . . . ?
C022 C02I C02K C02E 1.1(8) . . . . ?
C022 C02I C044 C19 -5(2) . . . . ?
C022 C02I C044 C26 110.6(17) . . . . ?
C022 C02I C044 C20 -139.7(19) . . . . ?
C022 C02I C044 C05C -60.4(8) . . . . ?
C022 C02I C044 C063 55.1(8) . . . . ?
C022 C02I C044 C066 179.0(9) . . . . ?
C2 C8 C7 C10 -177.3(10) . . . . ?
C2 C8 C7 C6 -0.9(16) . . . . ?
C23 C04T C046 C03O 174.7(8) . . . . ?
C23 C04T C055 C04J -174.2(9) . . . . ?
C024 C03H C03N C01U 5.9(9) . . . . ?
C024 C03H C03N C04E -179.6(6) . . . . ?
C025 C01D C01G C02O -178.1(4) . . . . ?
C025 C01D C01G C027 0.6(7) . . . . ?
C025 C01N C018 C01F -87.0(5) . . . . ?
C025 C01N C018 C022 88.6(6) . . . . ?
C25 C04P C042 C03X 62.9(12) . . . . ?
C25 C04P C042 C049 -115.9(10) . . . . ?
C026 C01K C03L C035 -179.2(5) . . . . ?
C026 C01Q C01Y O13 4.2(7) . . . . ?
C026 C01Q C01Y C023 -171.8(5) . . . . ?
C026 C01Q C02C C03P 171.7(5) . . . . ?
C027 C01G C02O C01A -81.6(6) . . . . ?
C027 C02M C02Z C025 -1.1(8) . . . . ?
C027 C02M C03Y C04A -120.1(6) . . . . ?
C027 C02M C03Y C04U 120.2(6) . . . . ?
C027 C02M C03Y C043 -0.3(8) . . . . ?
C12 C10 C7 C8 -5.8(15) . . . . ?
C12 C10 C7 C6 177.9(9) . . . . ?
C028 C02A C02X C02G -1.4(8) . . . . ?
C028 C02A C03V C023 -58.4(8) . . . . ?
C028 C02J C03C C01O -89.6(6) . . . . ?
C028 C02J C031 C02G 1.5(8) . . . . ?
C28 C03Z C035 C02L 54.2(10) . . . . ?
C28 C03Z C035 C03L -124.3(8) . . . . ?
C029 C01E C01I O00Z 11.1(7) . . . . ?
C029 C01E C01I C024 -169.6(4) . . . . ?
C029 C01E C01U C03N 174.9(5) . . . . ?
C029 C01R C01X O00B 1.8(7) . . . . ?
C029 C01R C01X C01O -179.7(4) . . . . ?
C029 C01R C038 C02U -180.0(5) . . . . ?
C29 C04P C042 C03X -124.5(12) . . . . ?
C29 C04P C042 C049 56.6(13) . . . . ?
C030 C18 C032 C02D -1.8(9) . . . . ?
C030 C18 C15 C17 8.4(10) . . . . ?
C030 C18 C15 C16 129.1(8) . . . . ?
C030 C18 C15 C53 -114.2(8) . . . . ?
C031 C02G C02X C02A 0.0(9) . . . . ?
C031 C02G C03W C04N 58.8(7) . . . . ?
C031 C02G C03W C04S 179.0(5) . . . . ?
C031 C02G C03W C04Y -61.1(7) . . . . ?
C031 C02J C03C C01O 86.2(6) . . . . ?
C031 C02J C028 O12 -179.0(5) . . . . ?
C031 C02J C028 C02A -3.2(8) . . . . ?
C31 C04P C042 C03X -9.9(14) . . . . ?
C31 C04P C042 C049 171.2(11) . . . . ?
C32 C04P C042 C03X -62.2(12) . . . . ?
C32 C04P C042 C049 119.0(11) . . . . ?
C032 C02D C03M C03G 40.8(7) . . . . ?
C032 C18 C030 C021 1.3(8) . . . . ?
C032 C18 C15 C17 -173.5(7) . . . . ?
C032 C18 C15 C16 -52.9(9) . . . . ?
C032 C18 C15 C53 63.8(10) . . . . ?
C033 C01L C01P C02H -166.7(5) . . . . ?
C033 C01L C01P C13 15.7(10) . . . . ?
C033 C01L C01P C46 -10.7(15) . . . . ?
C033 C35 C27 C34 176.3(12) . . . . ?
C033 C35 C27 C13 4(2) . . . . ?
C033 C42 C45 C47 -163(2) . . . . ?
C033 C42 C45 C46 30(4) . . . . ?
C4 C5 C041 C02Q -60.5(9) . . . . ?
C4 C5 C041 C056 131.8(7) . . . . ?
C4 C6 C7 C8 6.3(16) . . . . ?
C4 C6 C7 C10 -177.1(10) . . . . ?
C034 C01V C01Z O19 -178.9(5) . . . . ?
C034 C01V C01Z C020 -2.7(8) . . . . ?
C034 C01V C03Q C03I 85.3(7) . . . . ?
C034 C02V C039 C04M -0.6(8) . . . . ?
C034 C02V C039 C04Q -123.7(6) . . . . ?
C034 C02V C039 C04V 118.5(6) . . . . ?
C6 C4 C3 O00X -167.8(8) . . . . ?
C6 C4 C3 C2 5.4(15) . . . . ?
C036 C02F C03I C03Q 177.8(5) . . . . ?
C036 C02F C03I C04C -1.0(7) . . . . ?
C036 C03J C03O C04D -80.6(8) . . . . ?
C036 C03J C03O C046 103.0(7) . . . . ?
C036 C03R C04F C04C -1.2(9) . . . . ?
C036 C03R C04F C05M 178.3(7) . . . . ?
C7 C8 C2 C3 -1.5(16) . . . . ?
C7 C8 C2 C1 168.0(9) . . . . ?
C037 C03B C03G C03M 175.7(5) . . . . ?
C037 C03B C03G C03X 0.6(8) . . . . ?
C038 C01R C01X O00B -177.1(4) . . . . ?
C038 C01R C01X C01O 1.5(7) . . . . ?
C038 C01R C029 C01E -78.6(6) . . . . ?
C038 C02U C04B C04X 5.7(8) . . . . ?
C038 C02U C04B C05F -116.1(7) . . . . ?
C038 C02U C04B C053 124.8(6) . . . . ?
C9 C10 C7 C8 -119.1(11) . . . . ?
C9 C10 C7 C6 64.6(12) . . . . ?
C039 C02V C034 C01V 180.0(5) . . . . ?
C040 C03P C03U C023 179.2(6) . . . . ?
C40 C34 C27 C35 56.8(17) . . . . ?
C40 C34 C27 C13 -131.7(14) . . . . ?
C11 C10 C7 C8 113.9(12) . . . . ?
C11 C10 C7 C6 -62.3(13) . . . . ?
C041 C02Q C03F C02T 171.7(6) . . . . ?
C041 C02Q C03F C04R -1.1(9) . . . . ?
C041 C5 C4 C6 -103.5(10) . . . . ?
C041 C5 C4 C3 97.8(11) . . . . ?
C42 C45 C46 C01P -24(4) . . . . ?
C044 C02I C02K C02E -178.3(6) . . . . ?
C044 C02I C022 C018 177.9(5) . . . . ?
C15 C18 C030 C021 179.4(6) . . . . ?
C15 C18 C032 C02D -180.0(6) . . . . ?
C46 C01P C02H C024 58.7(14) . . . . ?
C46 C01P C13 C27 94(5) . . . . ?
C046 C03O C04D O01C -171.6(7) . . . . ?
C046 C03O C04D C04J 8.1(11) . . . . ?
C046 C04T C23 C51 115.8(9) . . . . ?
C046 C04T C23 C48 -55.3(13) . . . . ?
C046 C04T C23 C50 58.4(19) . . . . ?
C046 C04T C23 C52 -162.8(17) . . . . ?
C046 C04T C23 C49 18.0(19) . . . . ?
C046 C04T C23 C33 -139.0(15) . . . . ?
C046 C04T C055 C04J 6.2(13) . . . . ?
C3 C2 C1 C04J -140.1(8) . . . . ?
C3 C4 C6 C7 -8.2(16) . . . . ?
C1 C04J C055 C04T -175.0(8) . . . . ?
C1 C2 C3 O00X 3.7(12) . . . . ?
C1 C2 C3 C4 -169.7(9) . . . . ?
C055 C04J C1 C2 -93.0(9) . . . . ?
C055 C04T C23 C51 -63.8(11) . . . . ?
C055 C04T C23 C48 125.2(12) . . . . ?
C055 C04T C23 C50 -121.1(16) . . . . ?
C055 C04T C23 C52 18(2) . . . . ?
C055 C04T C23 C49 -161.5(15) . . . . ?
C055 C04T C23 C33 41.5(19) . . . . ?
C055 C04T C046 C03O -5.7(12) . . . . ?
C060 C05A C050 C04R 65.1(11) . . . . ?
C060 C05A C050 C056 -115.3(11) . . . . ?
C14 C05A C050 C04R -171.8(10) . . . . ?
C14 C05A C050 C056 7.8(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.423 4018.0 273.3 ?
2 0.000 0.234 0.750 652.1 120.9 ?
3 0.000 0.766 0.250 652.1 120.8 ?
4 0.207 0.227 0.606 63.0 2.3 ?
5 0.207 0.773 0.106 63.0 2.3 ?
6 0.500 0.500 0.110 4018.0 273.3 ?
7 0.293 0.273 0.394 63.0 2.3 ?
8 0.293 0.727 0.894 63.0 2.3 ?
9 0.500 0.266 0.250 652.1 120.8 ?
10 0.500 0.734 0.750 652.1 120.9 ?
11 0.707 0.273 0.106 63.0 2.3 ?
12 0.707 0.727 0.606 63.0 2.3 ?
13 0.793 0.227 0.894 63.0 2.3 ?
14 0.793 0.773 0.394 63.0 2.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-HAc
_audit_block_doi                 10.5517/ccdc.csd.cc2bzp12
_database_code_depnum_ccdc_archive 'CCDC 2174434'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Ti16L4-1-HAc        
; 
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5558 
RESPONSE: A full set of data was collected, 
however the very high angle data was dominated by noise [I/sigma(I) < 1.0] 
and was omitted. 
This arbitrary theta limit is inappropriate for highly disordered structures. 
It would rule out all macromolecular structures. 
A limit on data parameter ratio that properly takes into account 
the number of restraints / constraints and the redundancy of the measurements
would be more appropriate. Unfortunately the cifcheck routine does not do this.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C198 H235 Na O46 Ti8'
_chemical_formula_weight         3757.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1116 0.0924 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3611 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.095(9)
_cell_length_b                   33.277(15)
_cell_length_c                   37.714(16)
_cell_angle_alpha                90
_cell_angle_beta                 114.888(9)
_cell_angle_gamma                90
_cell_volume                     44508(30)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      47.47

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             15824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.848
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.7529.
The λ/2 correction factor is Not present. 
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            203543
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         48.210
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.790
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.790
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.790
_reflns_number_total             31825
_reflns_number_gt                16414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1938P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31825
_refine_ls_number_parameters     2396
_refine_ls_number_restraints     405
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.3136
_refine_ls_wR_factor_gt          0.2642
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.35731(3) 0.33944(4) 0.30722(3) 0.0528(3) Uani 1 1 d . . . . .
Ti02 Ti 0.46802(3) 0.46926(4) 0.30349(3) 0.0538(4) Uani 1 1 d . . . . .
Ti03 Ti 0.43556(3) 0.05274(4) 0.26406(3) 0.0545(4) Uani 1 1 d . . . . .
Ti04 Ti 0.38369(3) 0.13580(4) 0.28319(3) 0.0560(4) Uani 1 1 d . . . . .
Ti05 Ti 0.43400(3) 0.38828(4) 0.34651(3) 0.0602(4) Uani 1 1 d . . . . .
Ti06 Ti 0.40462(3) 0.18512(4) 0.36120(3) 0.0555(4) Uani 1 1 d . . . . .
Ti07 Ti 0.38787(3) 0.42618(4) 0.26662(3) 0.0601(4) Uani 1 1 d . . . . .
Ti08 Ti 0.45502(3) 0.09790(4) 0.34519(4) 0.0615(4) Uani 1 1 d . . . . .
Na0A Na 0.5000 0.15682(17) 0.2500 0.0984(16) Uani 1 2 d S T P . .
Na0B Na 0.5000 0.36500(17) 0.2500 0.1023(16) Uani 1 2 d S T P . .
O O 0.5533(2) 0.1670(2) 0.3076(2) 0.112(2) Uani 1 1 d . . . . .
O0C O 0.38538(11) 0.38063(14) 0.29648(11) 0.0530(12) Uani 1 1 d . . . . .
O0D O 0.41428(12) 0.47389(14) 0.25738(11) 0.0528(12) Uani 1 1 d . . . . .
O0E O 0.47424(12) 0.09118(14) 0.25567(12) 0.0521(12) Uani 1 1 d . . . . .
O00F O 0.48562(11) 0.50919(14) 0.27019(12) 0.0513(11) Uani 1 1 d . . . . .
O00G O 0.34828(12) 0.29284(16) 0.34050(12) 0.0561(12) Uani 1 1 d . . . . .
O00H O 0.35751(12) 0.16739(14) 0.30974(12) 0.0574(12) Uani 1 1 d . . . . .
O00I O 0.42390(11) 0.14468(13) 0.33909(12) 0.0511(11) Uani 1 1 d . . . . .
O00J O 0.36708(12) 0.23048(15) 0.36228(12) 0.0561(12) Uani 1 1 d . . . . .
O00K O 0.32386(12) 0.32219(14) 0.25863(12) 0.0542(12) Uani 1 1 d . . . . .
O00L O 0.40339(11) 0.05717(13) 0.21239(12) 0.0541(12) Uani 1 1 d . . . . .
O00M O 0.45741(12) 0.51241(15) 0.32584(12) 0.0534(12) Uani 1 1 d . . . . .
O00N O 0.39983(12) 0.35709(14) 0.36361(12) 0.0571(12) Uani 1 1 d . . . . .
O00O O 0.42184(11) 0.09760(13) 0.28616(12) 0.0527(12) Uani 1 1 d . . . . .
O00P O 0.39370(12) 0.29359(15) 0.30566(13) 0.0556(12) Uani 1 1 d . . . . .
O00Q O 0.41365(13) 0.23193(16) 0.32840(13) 0.0584(12) Uani 1 1 d . . . . .
O00R O 0.32232(12) 0.36806(14) 0.31542(12) 0.0546(12) Uani 1 1 d . . . . .
O00S O 0.44117(11) 0.42579(14) 0.31191(12) 0.0539(12) Uani 1 1 d . . . . .
O00T O 0.47213(12) 0.04998(14) 0.32488(12) 0.0582(12) Uani 1 1 d . . . . .
O00U O 0.51532(12) 0.46317(14) 0.34313(11) 0.0573(12) Uani 1 1 d . . . . .
O00V O 0.48571(11) 0.43011(14) 0.26993(12) 0.0537(12) Uani 1 1 d . . . . .
O00W O 0.41121(12) 0.01004(16) 0.27159(12) 0.0588(13) Uani 1 1 d . . . . .
O00X O 0.38917(13) 0.15620(15) 0.39153(12) 0.0597(13) Uani 1 1 d . . . . .
O00Y O 0.49950(12) 0.12446(15) 0.35788(13) 0.0672(14) Uani 1 1 d . . . . .
O00Z O 0.44642(12) 0.20425(15) 0.40252(13) 0.0642(13) Uani 1 1 d . . . . .
O1 O 0.47406(17) 0.0817(2) 0.39845(16) 0.0979(19) Uani 1 1 d . U . . .
O01A O 0.33683(16) 0.44383(19) 0.23722(16) 0.0867(17) Uani 1 1 d . . . . .
O01X O 0.4595(2) 0.3360(3) 0.2736(2) 0.139(3) Uani 1 1 d . . . . .
O02A O 0.4669(2) 0.1858(2) 0.2818(2) 0.119(2) Uani 1 1 d . . . . .
O3 O 0.4673(4) 0.0274(4) 0.4317(4) 0.230(4) Uani 1 1 d . U . . .
O03F O 0.4100(2) 0.3193(2) 0.2022(2) 0.123(2) Uani 1 1 d . . . . .
O09 O 0.47386(12) 0.01271(14) 0.25655(12) 0.0577(12) Uani 1 1 d . . . . .
O010 O 0.35956(13) 0.08749(16) 0.29457(14) 0.0640(13) Uani 1 1 d . . . . .
O011 O 0.40633(15) 0.17977(16) 0.26632(14) 0.0672(14) Uani 1 1 d . . . . .
O012 O 0.40959(14) 0.06234(15) 0.34516(14) 0.0675(14) Uani 1 1 d . . . . .
O013 O 0.34626(13) 0.14064(15) 0.23517(12) 0.0641(13) Uani 1 1 d . . . . .
O014 O 0.38321(14) 0.40205(16) 0.22270(12) 0.0699(14) Uani 1 1 d . . . . .
O015 O 0.41797(15) 0.43708(17) 0.36768(14) 0.0725(15) Uani 1 1 d . . . . .
O016 O 0.47606(14) 0.38357(17) 0.39180(14) 0.0772(16) Uani 1 1 d . . . . .
O017 O 0.45592(15) 0.34476(17) 0.32961(17) 0.0748(15) Uani 1 1 d . . . . .
O018 O 0.37692(15) 0.46181(17) 0.30777(16) 0.0808(16) Uani 1 1 d . . . . .
O029 O 0.4513(2) 0.3545(2) 0.18894(19) 0.109(2) Uani 1 1 d . . . . .
O037 O 0.5316(2) 0.2082(2) 0.3396(2) 0.123(2) Uani 1 1 d . . . . .
O057 O 0.3061(3) 0.5037(3) 0.2284(3) 0.178(4) Uani 1 1 d . . . . .
C01B C 0.5000 0.4935(3) 0.2500 0.045(2) Uani 1 2 d S T P . .
C01C C 0.39396(18) 0.2624(3) 0.32410(19) 0.0494(17) Uani 1 1 d . . . . .
C01D C 0.5000 0.0297(3) 0.2500 0.055(3) Uani 1 2 d S T P . .
C01E C 0.36725(19) 0.2618(2) 0.34457(19) 0.0518(18) Uani 1 1 d . . . . .
C01F C 0.31182(18) 0.1999(2) 0.20558(19) 0.0556(18) Uani 1 1 d . . . . .
C01G C 0.36355(19) 0.4029(2) 0.18214(19) 0.062(2) Uani 1 1 d . . . . .
C01H C 0.37631(17) 0.4283(2) 0.16109(19) 0.0566(19) Uani 1 1 d . . . . .
C01I C 0.2907(2) 0.3395(2) 0.2320(2) 0.060(2) Uani 1 1 d . . . . .
C01J C 0.39823(18) 0.4964(2) 0.19206(19) 0.0575(19) Uani 1 1 d . . . . .
C01K C 0.5000 0.4475(4) 0.2500 0.053(3) Uani 1 2 d S T P . .
C01L C 0.55066(19) 0.4445(2) 0.4087(2) 0.061(2) Uani 1 1 d . . . . .
C01M C 0.36692(18) 0.0458(2) 0.1889(2) 0.063(2) Uani 1 1 d . . . . .
C01N C 0.32832(19) 0.1642(2) 0.2023(2) 0.059(2) Uani 1 1 d . . . . .
C01O C 0.3192(2) 0.1722(2) 0.2986(2) 0.0581(19) Uani 1 1 d . . . . .
C01P C 0.29084(18) 0.2219(2) 0.1704(2) 0.062(2) Uani 1 1 d . . . . .
H01P H 0.2786 0.2462 0.1715 0.074 Uiso 1 1 calc R U . . .
C01R C 0.40885(17) 0.4557(2) 0.18097(18) 0.0551(19) Uani 1 1 d . . . . .
H01A H 0.4216 0.4602 0.1635 0.066 Uiso 1 1 calc R U . . .
H01B H 0.4271 0.4424 0.2050 0.066 Uiso 1 1 calc R U . . .
C01S C 0.40031(18) 0.5047(2) 0.22918(19) 0.0567(19) Uani 1 1 d . . . . .
C01T C 0.33363(18) 0.3757(2) 0.16385(18) 0.0575(19) Uani 1 1 d . . . . .
C01U C 0.2647(2) 0.3427(2) 0.31280(19) 0.0566(19) Uani 1 1 d . . . . .
C01V C 0.34177(19) 0.0757(2) 0.16896(19) 0.060(2) Uani 1 1 d . . . . .
C01W C 0.45814(19) 0.5524(2) 0.32628(18) 0.0549(18) Uani 1 1 d . . . . .
C01Y C 0.31563(19) 0.3769(2) 0.12324(19) 0.065(2) Uani 1 1 d . . . . .
H01Y H 0.2951 0.3591 0.1102 0.078 Uiso 1 1 calc R U . . .
C01Z C 0.4028(2) 0.3512(2) 0.40160(19) 0.061(2) Uani 1 1 d . . . . .
C02B C 0.32412(19) 0.3451(2) 0.18762(19) 0.063(2) Uani 1 1 d . . . . .
H02A H 0.3466 0.3414 0.2126 0.075 Uiso 1 1 calc R U . . .
H02B H 0.3193 0.3191 0.1735 0.075 Uiso 1 1 calc R U . . .
C02C C 0.29953(18) 0.1982(2) 0.26757(18) 0.0520(18) Uani 1 1 d . . . . .
C02D C 0.38938(19) 0.5413(2) 0.2383(2) 0.0590(19) Uani 1 1 d . . . . .
C02E C 0.2591(2) 0.3419(3) 0.24040(19) 0.063(2) Uani 1 1 d . . . . .
C02F C 0.39451(19) -0.0504(2) 0.2363(2) 0.062(2) Uani 1 1 d . . . . .
C02G C 0.4071(2) -0.1136(2) 0.2728(2) 0.069(2) Uani 1 1 d . . . . .
C02H C 0.26083(19) 0.2044(2) 0.2570(2) 0.063(2) Uani 1 1 d . . . . .
H02H H 0.2472 0.2216 0.2355 0.076 Uiso 1 1 calc R U . . .
C02I C 0.4671(2) 0.1882(2) 0.43913(19) 0.066(2) Uani 1 1 d . . . . .
C02J C 0.5357(2) 0.1237(2) 0.3852(2) 0.063(2) Uani 1 1 d . . . . .
C02K C 0.3736(2) 0.5641(3) 0.1708(2) 0.072(2) Uani 1 1 d . . . . .
C02L C 0.2491(2) 0.3558(3) 0.3689(2) 0.068(2) Uani 1 1 d . . . . .
C02M C 0.41018(18) -0.0300(2) 0.2714(2) 0.0537(18) Uani 1 1 d . . . . .
C02N C 0.5775(2) 0.4952(3) 0.4597(2) 0.070(2) Uani 1 1 d . . . . .
C02O C 0.2419(2) 0.1865(2) 0.2767(2) 0.067(2) Uani 1 1 d . . . . .
C02P C 0.3899(2) 0.5517(2) 0.2777(2) 0.065(2) Uani 1 1 d . . . . .
H02C H 0.3874 0.5265 0.2904 0.078 Uiso 1 1 calc R U . . .
H02D H 0.3676 0.5685 0.2733 0.078 Uiso 1 1 calc R U . . .
C02Q C 0.32924(18) 0.1519(2) 0.16772(19) 0.0546(18) Uani 1 1 d . . . . .
C02R C 0.35681(18) 0.4275(2) 0.12002(19) 0.065(2) Uani 1 1 d . . . . .
H02R H 0.3653 0.4446 0.1052 0.077 Uiso 1 1 calc R U . . .
C02S C 0.4580(2) 0.3052(2) 0.4140(2) 0.071(2) Uani 1 1 d . . . . .
H02E H 0.4471 0.3049 0.3851 0.086 Uiso 1 1 calc R U . . .
H02F H 0.4605 0.2768 0.4228 0.086 Uiso 1 1 calc R U . . .
C02T C 0.57242(19) 0.4554(3) 0.4484(2) 0.070(2) Uani 1 1 d . . . . .
H02T H 0.5836 0.4350 0.4674 0.084 Uiso 1 1 calc R U . . .
C02U C 0.31793(19) 0.2184(2) 0.24491(19) 0.0582(19) Uani 1 1 d . . . . .
H02G H 0.3454 0.2192 0.2615 0.070 Uiso 1 1 calc R U . . .
H02I H 0.3089 0.2465 0.2402 0.070 Uiso 1 1 calc R U . . .
C02V C 0.3848(2) 0.5269(3) 0.1640(2) 0.068(2) Uani 1 1 d . . . . .
H02V H 0.3832 0.5215 0.1387 0.081 Uiso 1 1 calc R U . . .
C02W C 0.3852(2) -0.0289(2) 0.1981(2) 0.063(2) Uani 1 1 d . . . . .
H02J H 0.3767 -0.0495 0.1773 0.076 Uiso 1 1 calc R U . . .
H02K H 0.4092 -0.0178 0.1992 0.076 Uiso 1 1 calc R U . . .
C02X C 0.54069(18) 0.5157(2) 0.39145(19) 0.062(2) Uani 1 1 d . . . . .
C02Y C 0.42613(19) -0.0501(3) 0.3081(2) 0.064(2) Uani 1 1 d . . . . .
C02Z C 0.2413(2) 0.3392(2) 0.3316(2) 0.067(2) Uani 1 1 d . . . . .
H02Z H 0.2184 0.3248 0.3187 0.081 Uiso 1 1 calc R U . . .
C03A C 0.3664(2) 0.1585(3) 0.4103(2) 0.071(2) Uani 1 1 d . . . . .
C03B C 0.25672(19) 0.3203(2) 0.27505(19) 0.065(2) Uani 1 1 d . . . . .
H03A H 0.2310 0.3089 0.2658 0.078 Uiso 1 1 calc R U . . .
H03B H 0.2744 0.2973 0.2818 0.078 Uiso 1 1 calc R U . . .
C03C C 0.3778(2) 0.3700(2) 0.41414(19) 0.064(2) Uani 1 1 d . . . . .
C03D C 0.35654(19) 0.0048(2) 0.1847(2) 0.067(2) Uani 1 1 d . . . . .
C03E C 0.5040(2) 0.1750(3) 0.4475(2) 0.072(2) Uani 1 1 d . . . . .
C03G C 0.3545(2) 0.1176(2) 0.1678(2) 0.067(2) Uani 1 1 d . . . . .
H03C H 0.3592 0.1203 0.1441 0.080 Uiso 1 1 calc R U . . .
H03D H 0.3790 0.1213 0.1906 0.080 Uiso 1 1 calc R U . . .
C03H C 0.4969(2) 0.3227(2) 0.42854(19) 0.066(2) Uani 1 1 d . . . . .
C03I C 0.53666(19) 0.0295(3) 0.3543(2) 0.062(2) Uani 1 1 d . . . . .
C03J C 0.5987(2) 0.0977(3) 0.4099(2) 0.077(2) Uani 1 1 d . . . . .
H03J H 0.6165 0.0799 0.4073 0.092 Uiso 1 1 calc R U . . .
C03K C 0.5053(2) 0.3584(3) 0.4141(2) 0.073(2) Uani 1 1 d . . . . .
C03L C 0.3753(2) 0.0601(3) 0.3202(2) 0.068(2) Uani 1 1 d . . . . .
C03M C 0.5286(2) 0.3016(3) 0.4558(2) 0.078(2) Uani 1 1 d . . . . .
H03M H 0.5245 0.2776 0.4671 0.094 Uiso 1 1 calc R U . . .
C03N C 0.5494(2) 0.0695(2) 0.3467(2) 0.067(2) Uani 1 1 d . . . . .
H03E H 0.5285 0.0820 0.3241 0.081 Uiso 1 1 calc R U . . .
H03F H 0.5707 0.0655 0.3395 0.081 Uiso 1 1 calc R U . . .
C03O C 0.2831(2) 0.3753(2) 0.3870(2) 0.073(2) Uani 1 1 d . . . . .
H03O H 0.2898 0.3860 0.4124 0.087 Uiso 1 1 calc R U . . .
C03P C 0.6108(2) 0.1230(3) 0.4427(2) 0.081(3) Uani 1 1 d . . . . .
C03Q C 0.4926(2) 0.5727(3) 0.3472(2) 0.068(2) Uani 1 1 d . . . . .
C03R C 0.51994(19) 0.1830(2) 0.41852(19) 0.063(2) Uani 1 1 d . . . . .
H03G H 0.5330 0.2093 0.4248 0.076 Uiso 1 1 calc R U . . .
H03H H 0.4988 0.1853 0.3923 0.076 Uiso 1 1 calc R U . . .
C03S C 0.4470(2) -0.0270(2) 0.3461(2) 0.069(2) Uani 1 1 d . . . . .
H03I H 0.4469 -0.0431 0.3681 0.083 Uiso 1 1 calc R U . . .
H03K H 0.4334 -0.0016 0.3450 0.083 Uiso 1 1 calc R U . . .
C03T C 0.3310(2) 0.1407(2) 0.3922(2) 0.065(2) Uani 1 1 d . . . . .
C03U C 0.4883(2) -0.0173(3) 0.3537(2) 0.066(2) Uani 1 1 d . . . . .
C03V C 0.5421(2) 0.3700(2) 0.4206(2) 0.064(2) Uani 1 1 d . . . . .
C03W C 0.5157(2) -0.0446(2) 0.3725(2) 0.073(2) Uani 1 1 d . . . . .
H03W H 0.5084 -0.0697 0.3791 0.088 Uiso 1 1 calc R U . . .
C03X C 0.53007(19) 0.5493(2) 0.3612(2) 0.069(2) Uani 1 1 d . . . . .
H03L H 0.5312 0.5377 0.3376 0.083 Uiso 1 1 calc R U . . .
H03N H 0.5505 0.5696 0.3715 0.083 Uiso 1 1 calc R U . . .
C03Y C 0.56172(19) 0.5245(2) 0.4307(2) 0.067(2) Uani 1 1 d . . . . .
H03Y H 0.5656 0.5519 0.4383 0.080 Uiso 1 1 calc R U . . .
C03Z C 0.5846(2) 0.1502(3) 0.4435(2) 0.077(2) Uani 1 1 d . . . . .
H03Z H 0.5927 0.1694 0.4641 0.092 Uiso 1 1 d R U . . .
C17 C 0.2226(4) 0.3499(4) 0.3872(4) 0.128(2) Uani 1 1 d . U . . .
C04B C 0.4324(3) 0.3186(3) 0.4640(2) 0.081(3) Uani 1 1 d . . . . .
H04B H 0.4520 0.3018 0.4812 0.097 Uiso 1 1 calc R U . . .
C04C C 0.4920(2) 0.6135(3) 0.3497(3) 0.086(3) Uani 1 1 d . . . . .
H04C H 0.5149 0.6273 0.3647 0.104 Uiso 1 1 calc R U . . .
C04D C 0.4085(3) 0.3347(3) 0.4770(2) 0.083(3) Uani 1 1 d . . . . .
C04E C 0.5651(2) 0.3147(3) 0.4665(2) 0.082(3) Uani 1 1 d . . . . .
C52 C 0.3067(4) 0.4026(5) 0.0563(3) 0.154(3) Uani 1 1 d . U . . .
C04G C 0.4256(2) 0.6147(3) 0.3081(2) 0.082(3) Uani 1 1 d . . . . .
H04G H 0.4030 0.6294 0.2943 0.099 Uiso 1 1 calc R U . . .
C04H C 0.5639(2) -0.0002(3) 0.3733(2) 0.077(2) Uani 1 1 d . . . . .
H04H H 0.5897 0.0055 0.3799 0.092 Uiso 1 1 calc R U . . .
C04I C 0.3035(2) 0.0655(3) 0.1473(3) 0.089(3) Uani 1 1 d . . . . .
H04I H 0.2860 0.0862 0.1343 0.107 Uiso 1 1 calc R U . . .
C04J C 0.5540(2) -0.0379(3) 0.3826(3) 0.085(3) Uani 1 1 d . . . . .
C04K C 0.3526(2) 0.0248(3) 0.3203(3) 0.088(3) Uani 1 1 d . . . . .
H04A H 0.3319 0.0332 0.3268 0.132 Uiso 1 1 calc R U . . .
H04D H 0.3686 0.0053 0.3397 0.132 Uiso 1 1 calc R U . . .
H04E H 0.3422 0.0123 0.2943 0.132 Uiso 1 1 calc R U . . .
C04L C 0.4591(3) 0.6356(3) 0.3311(3) 0.097(3) Uani 1 1 d . . . . .
C04M C 0.3785(2) 0.1801(3) 0.4455(2) 0.074(2) Uani 1 1 d . . . . .
C04O C 0.3085(3) 0.1426(3) 0.4123(2) 0.088(3) Uani 1 1 d . . . . .
H04O H 0.2843 0.1303 0.4009 0.106 Uiso 1 1 calc R U . . .
C04P C 0.1782(2) 0.1562(3) 0.2595(3) 0.098(3) Uani 1 1 d . . . . .
H04F H 0.1807 0.1414 0.2382 0.147 Uiso 1 1 calc R U . . .
H04J H 0.1515 0.1624 0.2521 0.147 Uiso 1 1 calc R U . . .
H04K H 0.1879 0.1398 0.2833 0.147 Uiso 1 1 calc R U . . .
C04Q C 0.3952(3) 0.4623(4) 0.3472(3) 0.092(3) Uani 1 1 d . . . . .
C04R C 0.6025(2) 0.5082(3) 0.5022(2) 0.076(2) Uani 1 1 d . . . . .
C04S C 0.4142(2) 0.2048(3) 0.4600(2) 0.091(3) Uani 1 1 d . . . . .
H04L H 0.4096 0.2272 0.4413 0.109 Uiso 1 1 calc R U . . .
H04M H 0.4174 0.2169 0.4852 0.109 Uiso 1 1 calc R U . . .
C04T C 0.2670(3) 0.2324(3) 0.0952(2) 0.090(3) Uani 1 1 d . . . . .
C1 C 0.6522(3) 0.1214(4) 0.4727(3) 0.133(3) Uani 1 1 d . U . . .
C04V C 0.2269(2) 0.3804(3) 0.1795(2) 0.091(3) Uani 1 1 d . . . . .
C04W C 0.5998(3) 0.2899(3) 0.4957(3) 0.112(4) Uani 1 1 d . . . . .
C04X C 0.3186(2) -0.0040(3) 0.1627(2) 0.092(3) Uani 1 1 d . . . . .
H04X H 0.3109 -0.0313 0.1596 0.110 Uiso 1 1 calc R U . . .
C04Y C 0.5708(2) 0.3475(3) 0.4481(2) 0.075(2) Uani 1 1 d . . . . .
H04Y H 0.5960 0.3554 0.4545 0.090 Uiso 1 1 calc R U . . .
C04Z C 0.3545(3) 0.1800(3) 0.4643(2) 0.096(3) Uani 1 1 d . . . . .
H04Z H 0.3625 0.1932 0.4889 0.116 Uiso 1 1 calc R U . . .
C47 C 0.6233(3) -0.0572(4) 0.4108(4) 0.148(5) Uani 1 1 d . . . . .
H47A H 0.6305 -0.0341 0.4285 0.223 Uiso 1 1 calc R U . . .
H47B H 0.6242 -0.0497 0.3861 0.223 Uiso 1 1 calc R U . . .
H47C H 0.6407 -0.0795 0.4228 0.223 Uiso 1 1 calc R U . . .
C05A C 0.2908(2) 0.0265(3) 0.1444(3) 0.111(4) Uani 1 1 d . . . . .
C05B C 0.4229(3) 0.3326(3) 0.1765(3) 0.097(3) Uani 1 1 d . . . . .
C05C C 0.2418(3) 0.2034(3) 0.0634(2) 0.108(4) Uani 1 1 d . . . . .
H05A H 0.2271 0.1870 0.0736 0.162 Uiso 1 1 calc R U . . .
H05B H 0.2576 0.1858 0.0557 0.162 Uiso 1 1 calc R U . . .
H05C H 0.2247 0.2187 0.0407 0.162 Uiso 1 1 calc R U . . .
C5 C 0.3584(5) 0.5952(5) 0.1401(4) 0.172(3) Uani 1 1 d . U . . .
C20 C 0.1928(3) 0.4042(5) 0.1518(3) 0.139(4) Uani 1 1 d . U . . .
C05G C 0.5990(3) 0.2008(3) 0.3648(3) 0.113(3) Uani 1 1 d . . . . .
H05D H 0.6125 0.1765 0.3780 0.169 Uiso 1 1 calc R U . . .
H05E H 0.5965 0.2189 0.3841 0.169 Uiso 1 1 calc R U . . .
H05F H 0.6131 0.2144 0.3520 0.169 Uiso 1 1 calc R U . . .
C05H C 0.5603(3) 0.1895(4) 0.3345(3) 0.099(3) Uani 1 1 d . . . . .
C05J C 0.4005(3) 0.3218(3) 0.1355(3) 0.122(4) Uani 1 1 d . . . . .
H05G H 0.4068 0.2944 0.1308 0.183 Uiso 1 1 calc R U . . .
H05H H 0.4061 0.3405 0.1186 0.183 Uiso 1 1 calc R U . . .
H05I H 0.3736 0.3233 0.1296 0.183 Uiso 1 1 calc R U . . .
C05K C 0.2433(4) 0.2651(4) 0.1012(3) 0.148(5) Uani 1 1 d . . . . .
H05J H 0.2295 0.2793 0.0765 0.221 Uiso 1 1 calc R U . . .
H05K H 0.2597 0.2841 0.1209 0.221 Uiso 1 1 calc R U . . .
H05L H 0.2254 0.2532 0.1102 0.221 Uiso 1 1 calc R U . . .
C05L C 0.6271(3) 0.3203(3) 0.5258(3) 0.147(5) Uani 1 1 d . . . . .
H05M H 0.6169 0.3280 0.5445 0.220 Uiso 1 1 calc R U . . .
H05N H 0.6297 0.3442 0.5120 0.220 Uiso 1 1 calc R U . . .
H05O H 0.6518 0.3077 0.5398 0.220 Uiso 1 1 calc R U . . .
C34 C 0.2916(4) 0.1654(5) 0.4682(4) 0.132(4) Uani 1 1 d . U . . .
C05O C 0.5874(3) 0.2580(3) 0.5150(3) 0.147(5) Uani 1 1 d . . . . .
H05P H 0.6095 0.2437 0.5339 0.221 Uiso 1 1 calc R U . . .
H05Q H 0.5710 0.2390 0.4953 0.221 Uiso 1 1 calc R U . . .
H05R H 0.5734 0.2701 0.5287 0.221 Uiso 1 1 calc R U . . .
C22 C 0.1633(3) 0.4107(4) 0.1642(3) 0.119(4) Uani 1 1 d . U . . .
H22A H 0.1503 0.3852 0.1632 0.178 Uiso 1 1 calc R U . . .
H22B H 0.1453 0.4303 0.1469 0.178 Uiso 1 1 calc R U . . .
H22C H 0.1741 0.4209 0.1911 0.178 Uiso 1 1 calc R U . . .
C05Q C 0.4226(4) 0.2370(3) 0.2406(4) 0.139(5) Uani 1 1 d . . . . .
H05S H 0.4098 0.2555 0.2512 0.208 Uiso 1 1 calc R U . . .
H05T H 0.4059 0.2306 0.2134 0.208 Uiso 1 1 calc R U . . .
H05U H 0.4457 0.2496 0.2417 0.208 Uiso 1 1 calc R U . . .
C40 C 0.4110(4) 0.3245(4) 0.5189(3) 0.135(4) Uani 1 1 d . U . . .
C05S C 0.2890(3) 0.4499(3) 0.2613(3) 0.106(3) Uani 1 1 d . . . . .
H05V H 0.3054 0.4468 0.2892 0.159 Uiso 1 1 calc R U . . .
H05W H 0.2801 0.4235 0.2496 0.159 Uiso 1 1 calc R U . . .
H05X H 0.2674 0.4668 0.2580 0.159 Uiso 1 1 calc R U . . .
C05U C 0.2967(4) 0.2511(3) 0.0825(3) 0.128(4) Uani 1 1 d . . . . .
H05Y H 0.3127 0.2298 0.0799 0.192 Uiso 1 1 calc R U . . .
H H 0.3123 0.2705 0.1023 0.192 Uiso 1 1 calc R U . . .
HA H 0.2837 0.2649 0.0574 0.192 Uiso 1 1 calc R U . . .
C05V C 0.6209(3) 0.2713(4) 0.4715(4) 0.152(5) Uani 1 1 d . . . . .
H05Z H 0.6206 0.2908 0.4519 0.228 Uiso 1 1 calc R U . . .
HB H 0.6080 0.2467 0.4585 0.228 Uiso 1 1 calc R U . . .
HC H 0.6470 0.2651 0.4893 0.228 Uiso 1 1 calc R U . . .
C4 C 0.2375(3) 0.3670(4) 0.4290(3) 0.130(2) Uani 1 1 d . U . . .
H4A H 0.2597 0.3517 0.4462 0.195 Uiso 1 1 calc R U . . .
H4B H 0.2178 0.3650 0.4385 0.195 Uiso 1 1 calc R U . . .
H4C H 0.2445 0.3953 0.4288 0.195 Uiso 1 1 calc R U . . .
C48 C 0.5849(3) -0.0696(4) 0.4033(4) 0.146(5) Uani 1 1 d . . . . .
C06A C 0.4332(4) 0.2904(4) 0.5368(3) 0.152(6) Uani 1 1 d . . . . .
H06A H 0.4349 0.2873 0.5633 0.228 Uiso 1 1 calc R U . . .
H06B H 0.4586 0.2938 0.5381 0.228 Uiso 1 1 calc R U . . .
H06C H 0.4216 0.2663 0.5215 0.228 Uiso 1 1 calc R U . . .
C6 C 0.3561(4) 0.5834(4) 0.1010(4) 0.171(3) Uani 1 1 d . U . . .
H6A H 0.3797 0.5704 0.1041 0.257 Uiso 1 1 calc R U . . .
H6B H 0.3520 0.6074 0.0846 0.257 Uiso 1 1 calc R U . . .
H6C H 0.3351 0.5647 0.0884 0.257 Uiso 1 1 calc R U . . .
C7 C 0.3893(5) 0.6304(4) 0.1518(4) 0.176(3) Uani 1 1 d . U . . .
H7A H 0.3826 0.6516 0.1658 0.264 Uiso 1 1 calc R U . . .
H7B H 0.3900 0.6416 0.1281 0.264 Uiso 1 1 calc R U . . .
H7C H 0.4141 0.6195 0.1687 0.264 Uiso 1 1 calc R U . . .
C46 C 0.2085(4) 0.4550(4) 0.1571(4) 0.195(6) Uani 1 1 d D U . . .
H46A H 0.2188 0.4627 0.1847 0.293 Uiso 1 1 d R U . . .
H46B H 0.1870 0.4724 0.1420 0.293 Uiso 1 1 d R U . . .
H46C H 0.2279 0.4579 0.1474 0.293 Uiso 1 1 d R U . . .
C49 C 0.2239(3) 0.0499(4) 0.1058(5) 0.200(7) Uani 1 1 d . U . . .
H49A H 0.2323 0.0722 0.1246 0.300 Uiso 1 1 calc R U . . .
H49B H 0.1976 0.0436 0.0996 0.300 Uiso 1 1 calc R U . . .
H49C H 0.2263 0.0578 0.0818 0.300 Uiso 1 1 calc R U . . .
C21 C 0.2467(4) -0.0089(5) 0.0903(5) 0.193(7) Uani 1 1 d . U . . .
H21A H 0.2650 0.0021 0.0814 0.290 Uiso 1 1 calc R U . . .
H21B H 0.2213 -0.0074 0.0690 0.290 Uiso 1 1 calc R U . . .
H21C H 0.2529 -0.0370 0.0981 0.290 Uiso 1 1 calc R U . . .
C10 C 0.3880(3) 0.4991(3) 0.3669(3) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.3861 0.4910 0.3910 0.150 Uiso 1 1 calc R U . . .
H10B H 0.3644 0.5119 0.3492 0.150 Uiso 1 1 calc R U . . .
H10C H 0.4089 0.5182 0.3732 0.150 Uiso 1 1 calc R U . . .
C11 C 0.2478(3) 0.0140(4) 0.1231(4) 0.125(4) Uani 1 1 d . U . . .
C12 C 0.5000 0.0746(3) 0.2500 0.056(3) Uani 1 2 d S T P . .
C53 C 0.2833(4) 0.3676(4) 0.0390(3) 0.157(3) Uani 1 1 d . U . . .
H53A H 0.2660 0.3633 0.0513 0.236 Uiso 1 1 calc R U . . .
H53B H 0.2994 0.3439 0.0431 0.236 Uiso 1 1 calc R U . . .
H53C H 0.2688 0.3720 0.0109 0.236 Uiso 1 1 calc R U . . .
C43 C 0.3671(5) 0.3079(5) 0.5096(4) 0.203(6) Uani 1 1 d . U . . .
H43A H 0.3591 0.2884 0.4882 0.304 Uiso 1 1 calc R U . . .
H43B H 0.3496 0.3307 0.5022 0.304 Uiso 1 1 calc R U . . .
H43C H 0.3673 0.2951 0.5331 0.304 Uiso 1 1 calc R U . . .
C3 C 0.6568(3) 0.1460(4) 0.5106(3) 0.137(3) Uani 1 1 d D U . . .
H3A H 0.6502 0.1287 0.5278 0.206 Uiso 1 1 calc R U . . .
H3B H 0.6401 0.1694 0.5029 0.206 Uiso 1 1 calc R U . . .
H3C H 0.6830 0.1550 0.5245 0.206 Uiso 1 1 calc R U . . .
C19 C 0.5108(4) 0.1535(5) 0.5119(3) 0.143(4) Uani 1 1 d D U . . .
C50 C 0.2707(4) 0.4320(4) 0.0439(3) 0.160(3) Uani 1 1 d . U . . .
H50A H 0.2563 0.4313 0.0154 0.240 Uiso 1 1 calc R U . . .
H50B H 0.2793 0.4595 0.0522 0.240 Uiso 1 1 calc R U . . .
H50C H 0.2547 0.4230 0.0565 0.240 Uiso 1 1 calc R U . . .
C020 C 0.29050(18) 0.3540(2) 0.19712(18) 0.0577(19) Uani 1 1 d . . . . .
C021 C 0.32653(18) 0.4034(3) 0.10047(19) 0.063(2) Uani 1 1 d . . . . .
C8 C 0.3276(4) 0.6166(4) 0.1401(4) 0.174(3) Uani 1 1 d . U . . .
H8A H 0.3044 0.6012 0.1260 0.262 Uiso 1 1 calc R U . . .
H8B H 0.3257 0.6426 0.1273 0.262 Uiso 1 1 calc R U . . .
H8C H 0.3310 0.6209 0.1671 0.262 Uiso 1 1 calc R U . . .
C51 C 0.3304(4) 0.4171(4) 0.0367(3) 0.154(3) Uani 1 1 d . U . . .
H51A H 0.3559 0.4061 0.0501 0.231 Uiso 1 1 calc R U . . .
H51B H 0.3315 0.4465 0.0376 0.231 Uiso 1 1 calc R U . . .
H51C H 0.3194 0.4082 0.0094 0.231 Uiso 1 1 calc R U . . .
C022 C 0.56139(19) 0.0975(2) 0.3808(2) 0.066(2) Uani 1 1 d . . . . .
C23 C 0.3105(3) 0.4692(5) 0.2415(4) 0.112(4) Uani 1 1 d . U . . .
C023 C 0.3004(2) 0.1528(2) 0.3190(2) 0.061(2) Uani 1 1 d . . . . .
C024 C 0.2982(2) 0.3643(2) 0.33233(19) 0.0556(18) Uani 1 1 d . . . . .
C25 C 0.5361(4) 0.1384(6) 0.5530(4) 0.189(4) Uani 1 1 d D U . . .
C026 C 0.5482(2) 0.4017(2) 0.3956(2) 0.069(2) Uani 1 1 d . . . . .
H02L H 0.5719 0.3952 0.3932 0.082 Uiso 1 1 calc R U . . .
H02M H 0.5274 0.3997 0.3692 0.082 Uiso 1 1 calc R U . . .
C45 C 0.2562(4) 0.1853(5) 0.4418(4) 0.173(5) Uani 1 1 d . U . . .
H45A H 0.2387 0.1861 0.4543 0.260 Uiso 1 1 calc R U . . .
H45B H 0.2447 0.1701 0.4173 0.260 Uiso 1 1 calc R U . . .
H45C H 0.2617 0.2127 0.4363 0.260 Uiso 1 1 calc R U . . .
C027 C 0.53507(19) 0.4754(3) 0.38119(19) 0.061(2) Uani 1 1 d . . . . .
C27 C 0.4375(6) 0.0808(6) 0.4405(5) 0.226(4) Uani 1 1 d D U . . .
H27A H 0.4200 0.0595 0.4397 0.340 Uiso 1 1 calc R U . . .
H27B H 0.4233 0.1043 0.4261 0.340 Uiso 1 1 calc R U . . .
H27C H 0.4530 0.0883 0.4677 0.340 Uiso 1 1 calc R U . . .
C028 C 0.4250(2) 0.5737(3) 0.3053(2) 0.064(2) Uani 1 1 d . . . . .
C28 C 0.4567(4) 0.6826(4) 0.3350(4) 0.136(4) Uani 1 1 d D U . . .
C29 C 0.4147(4) 0.3591(4) 0.5419(3) 0.157(5) Uani 1 1 d . U . . .
H29A H 0.4092 0.3522 0.5642 0.236 Uiso 1 1 calc R U . . .
H29B H 0.3971 0.3798 0.5261 0.236 Uiso 1 1 calc R U . . .
H29C H 0.4406 0.3693 0.5515 0.236 Uiso 1 1 calc R U . . .
C030 C 0.4245(2) -0.0922(3) 0.3082(2) 0.065(2) Uani 1 1 d . . . . .
H030 H 0.4351 -0.1064 0.3323 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2363(4) -0.0122(5) 0.1507(5) 0.189(6) Uani 1 1 d . U . . .
H30A H 0.2527 -0.0359 0.1592 0.284 Uiso 1 1 calc R U . . .
H30B H 0.2100 -0.0209 0.1366 0.284 Uiso 1 1 calc R U . . .
H30C H 0.2388 0.0036 0.1735 0.284 Uiso 1 1 calc R U . . .
C31 C 0.4735(3) 0.1701(4) 0.5031(3) 0.112(3) Uani 1 1 d . U . . .
H31 H 0.4642 0.1699 0.5227 0.135 Uiso 1 1 calc R U . . .
C031 C 0.3088(2) 0.1738(2) 0.1340(2) 0.069(2) Uani 1 1 d . . . . .
H031 H 0.3088 0.1653 0.1099 0.082 Uiso 1 1 calc R U . . .
C032 C 0.49860(19) 0.0199(3) 0.34413(19) 0.062(2) Uani 1 1 d . . . . .
C033 C 0.2882(2) 0.2081(2) 0.1345(2) 0.068(2) Uani 1 1 d . . . . .
C33 C 0.4623(6) 0.0662(8) 0.4222(6) 0.226(4) Uani 1 1 d D U . . .
C034 C 0.4305(2) 0.3251(2) 0.4260(2) 0.063(2) Uani 1 1 d . . . . .
C37 C 0.3071(4) 0.1879(5) 0.5061(4) 0.165(5) Uani 1 1 d . U . . .
H37A H 0.3114 0.2160 0.5013 0.247 Uiso 1 1 calc R U . . .
H37B H 0.3310 0.1757 0.5239 0.247 Uiso 1 1 calc R U . . .
H37C H 0.2890 0.1867 0.5178 0.247 Uiso 1 1 calc R U . . .
C035 C 0.3086(2) 0.3802(2) 0.36961(19) 0.0595(19) Uani 1 1 d . . . . .
C32 C 0.2811(4) 0.1229(4) 0.4738(4) 0.165(5) Uani 1 1 d . U . . .
H32A H 0.2739 0.1221 0.4957 0.247 Uiso 1 1 calc R U . . .
H32B H 0.3027 0.1051 0.4793 0.247 Uiso 1 1 calc R U . . .
H32C H 0.2599 0.1139 0.4499 0.247 Uiso 1 1 calc R U . . .
C036 C 0.3931(2) -0.0919(3) 0.2377(2) 0.070(2) Uani 1 1 d . . . . .
H036 H 0.3820 -0.1064 0.2138 0.084 Uiso 1 1 calc R U . . .
C038 C 0.3761(2) 0.5701(2) 0.2082(2) 0.069(2) Uani 1 1 d . . . . .
H038 H 0.3683 0.5954 0.2139 0.082 Uiso 1 1 calc R U . . .
C039 C 0.2591(2) 0.3746(3) 0.1725(2) 0.075(2) Uani 1 1 d . . . . .
H039 H 0.2592 0.3857 0.1493 0.090 Uiso 1 1 calc R U . . .
C040 C 0.3186(2) 0.1234(2) 0.3520(2) 0.067(2) Uani 1 1 d . . . . .
H04N H 0.3006 0.1013 0.3488 0.080 Uiso 1 1 calc R U . . .
H04P H 0.3409 0.1116 0.3498 0.080 Uiso 1 1 calc R U . . .
C041 C 0.2631(2) 0.1610(2) 0.3073(2) 0.0595(19) Uani 1 1 d . . . . .
H041 H 0.2506 0.1484 0.3211 0.071 Uiso 1 1 calc R U . . .
C042 C 0.5472(2) 0.1517(3) 0.41652(19) 0.066(2) Uani 1 1 d . . . . .
C043 C 0.4039(3) -0.1590(3) 0.2744(3) 0.082(3) Uani 1 1 d . . . . .
C044 C 0.2004(2) 0.1951(3) 0.2669(3) 0.079(2) Uani 1 1 d . . . . .
C045 C 0.3466(2) 0.3994(2) 0.3892(2) 0.070(2) Uani 1 1 d . . . . .
H04Q H 0.3453 0.4215 0.4062 0.085 Uiso 1 1 calc R U . . .
H04R H 0.3535 0.4113 0.3690 0.085 Uiso 1 1 calc R U . . .
C046 C 0.4513(2) 0.1864(3) 0.4662(2) 0.086(3) Uani 1 1 d . . . . .
C047 C 0.5797(2) 0.5352(3) 0.5174(2) 0.084(3) Uani 1 1 d . . . . .
H04S H 0.5564 0.5213 0.5142 0.125 Uiso 1 1 calc R U . . .
H04T H 0.5733 0.5604 0.5026 0.125 Uiso 1 1 calc R U . . .
H04U H 0.5947 0.5410 0.5452 0.125 Uiso 1 1 calc R U . . .
C048 C 0.2279(2) 0.3625(3) 0.2138(2) 0.079(3) Uani 1 1 d . . . . .
H048 H 0.2062 0.3647 0.2190 0.095 Uiso 1 1 calc R U . . .
C049 C 0.3816(2) 0.3611(3) 0.4516(2) 0.074(2) Uani 1 1 d . . . . .
H049 H 0.3649 0.3738 0.4605 0.089 Uiso 1 1 calc R U . . .
C050 C 0.6157(3) 0.4720(3) 0.5291(2) 0.101(3) Uani 1 1 d . . . . .
H05 H 0.6297 0.4810 0.5561 0.152 Uiso 1 1 calc R U . . .
HD H 0.6322 0.4554 0.5214 0.152 Uiso 1 1 calc R U . . .
HE H 0.5939 0.4561 0.5270 0.152 Uiso 1 1 calc R U . . .
C051 C 0.6377(2) 0.5300(3) 0.5032(2) 0.101(3) Uani 1 1 d . . . . .
H1 H 0.6298 0.5527 0.4850 0.152 Uiso 1 1 calc R U . . .
HF H 0.6527 0.5113 0.4956 0.152 Uiso 1 1 calc R U . . .
HG H 0.6528 0.5400 0.5297 0.152 Uiso 1 1 calc R U . . .
C052 C 0.5242(2) 0.1575(4) 0.4840(3) 0.115(4) Uani 1 1 d . . . . .
H052 H 0.5489 0.1478 0.4898 0.138 Uiso 1 1 calc R U . . .
C053 C 0.1816(2) 0.2233(3) 0.2316(3) 0.094(3) Uani 1 1 d . . . . .
H2 H 0.1825 0.2110 0.2084 0.141 Uiso 1 1 calc R U . . .
HH H 0.1951 0.2490 0.2370 0.141 Uiso 1 1 calc R U . . .
HI H 0.1553 0.2280 0.2270 0.141 Uiso 1 1 calc R U . . .
C054 C 0.4327(3) 0.1982(4) 0.2649(3) 0.102(3) Uani 1 1 d . . . . .
C055 C 0.3193(3) 0.1616(4) 0.4487(2) 0.104(3) Uani 1 1 d . . . . .
C058 C 0.4665(3) 0.3264(3) 0.3069(4) 0.095(3) Uani 1 1 d . . . . .
C059 C 0.1965(3) 0.2162(3) 0.3011(3) 0.119(4) Uani 1 1 d . . . . .
H3 H 0.1699 0.2225 0.2938 0.178 Uiso 1 1 calc R U . . .
HJ H 0.2112 0.2411 0.3074 0.178 Uiso 1 1 calc R U . . .
HK H 0.2058 0.1985 0.3240 0.178 Uiso 1 1 calc R U . . .
C42 C 0.4010(5) -0.1796(4) 0.2367(4) 0.174(6) Uani 1 1 d . U . . .
H42A H 0.3752 -0.1772 0.2164 0.260 Uiso 1 1 calc R U . . .
H42B H 0.4077 -0.2080 0.2419 0.260 Uiso 1 1 calc R U . . .
H42C H 0.4184 -0.1666 0.2276 0.260 Uiso 1 1 calc R U . . .
C13 C 0.1838(4) 0.4003(4) 0.1121(3) 0.184(6) Uani 1 1 d D U . . .
H13A H 0.2011 0.4173 0.1059 0.276 Uiso 1 1 d R U . . .
H13B H 0.1579 0.4092 0.0967 0.276 Uiso 1 1 d R U . . .
H13C H 0.1865 0.3723 0.1057 0.276 Uiso 1 1 d R U . . .
C54 C 0.2122(3) 0.3070(4) 0.3878(3) 0.130(2) Uani 1 1 d . U . . .
H54A H 0.1969 0.2979 0.3610 0.196 Uiso 1 1 calc R U . . .
H54B H 0.1976 0.3042 0.4033 0.196 Uiso 1 1 calc R U . . .
H54C H 0.2351 0.2907 0.3993 0.196 Uiso 1 1 calc R U . . .
C065 C 0.4915(3) 0.2886(4) 0.3258(4) 0.145(5) Uani 1 1 d . . . . .
H06D H 0.4940 0.2724 0.3054 0.217 Uiso 1 1 calc R U . . .
H06E H 0.4797 0.2726 0.3394 0.217 Uiso 1 1 calc R U . . .
H06F H 0.5166 0.2974 0.3446 0.217 Uiso 1 1 calc R U . . .
C066 C 0.4964(4) 0.7013(3) 0.3452(4) 0.168(6) Uani 1 1 d . . . . .
H06G H 0.4959 0.7164 0.3227 0.253 Uiso 1 1 calc R U . . .
H06H H 0.5152 0.6799 0.3519 0.253 Uiso 1 1 calc R U . . .
H06I H 0.5029 0.7195 0.3676 0.253 Uiso 1 1 calc R U . . .
C16 C 0.1861(3) 0.3732(4) 0.3658(3) 0.130(2) Uani 1 1 d . U . . .
H16A H 0.1920 0.4007 0.3610 0.195 Uiso 1 1 calc R U . . .
H16B H 0.1719 0.3739 0.3819 0.195 Uiso 1 1 calc R U . . .
H16C H 0.1709 0.3600 0.3409 0.195 Uiso 1 1 calc R U . . .
C36 C 0.5817(4) -0.0827(6) 0.4368(5) 0.225(8) Uani 1 1 d . U . A 1
H36A H 0.6027 -0.1007 0.4516 0.338 Uiso 1 1 calc R U . A 1
H36B H 0.5578 -0.0971 0.4294 0.338 Uiso 1 1 calc R U . A 1
H36C H 0.5822 -0.0594 0.4530 0.338 Uiso 1 1 calc R U . A 1
C38 C 0.5773(5) -0.1044(5) 0.3682(6) 0.225(8) Uani 1 1 d . U . B 1
H38A H 0.5702 -0.0910 0.3429 0.338 Uiso 1 1 calc R U . B 1
H38B H 0.5569 -0.1224 0.3668 0.338 Uiso 1 1 calc R U . B 1
H38C H 0.6004 -0.1201 0.3745 0.338 Uiso 1 1 calc R U . B 1
C9A C 0.4251(7) 0.7039(8) 0.3150(10) 0.111(11) Uani 0.42(2) 1 d . U P C 1
H9AA H 0.4296 0.7323 0.3226 0.166 Uiso 0.42(2) 1 calc R U P C 1
H9AB H 0.4046 0.6936 0.3209 0.166 Uiso 0.42(2) 1 calc R U P C 1
H9AC H 0.4181 0.7015 0.2869 0.166 Uiso 0.42(2) 1 calc R U P C 1
C15 C 0.3820(7) -0.1714(6) 0.3014(7) 0.123(8) Uani 0.564(17) 1 d . U P D 1
H15A H 0.3922 -0.1556 0.3256 0.184 Uiso 0.564(17) 1 calc R U P D 1
H15B H 0.3858 -0.2001 0.3078 0.184 Uiso 0.564(17) 1 calc R U P D 1
H15C H 0.3550 -0.1659 0.2871 0.184 Uiso 0.564(17) 1 calc R U P D 1
C16A C 0.6770(5) 0.0926(9) 0.4580(8) 0.097(8) Uani 0.408(14) 1 d . U P E 1
H16D H 0.7024 0.0895 0.4790 0.145 Uiso 0.408(14) 1 calc R U P E 1
H16E H 0.6788 0.1045 0.4351 0.145 Uiso 0.408(14) 1 calc R U P E 1
H16F H 0.6650 0.0661 0.4511 0.145 Uiso 0.408(14) 1 calc R U P E 1
C18 C 0.6728(7) 0.1666(9) 0.4565(6) 0.127(10) Uani 0.408(14) 1 d D U P E 1
H18A H 0.6828 0.1861 0.4779 0.190 Uiso 0.408(14) 1 calc R U P E 1
H18B H 0.6529 0.1793 0.4337 0.190 Uiso 0.408(14) 1 calc R U P E 1
H18C H 0.6931 0.1575 0.4497 0.190 Uiso 0.408(14) 1 calc R U P E 1
C24 C 0.4441(6) -0.1762(5) 0.2998(6) 0.109(7) Uani 0.564(17) 1 d . U P D 1
H24A H 0.4591 -0.1762 0.2844 0.163 Uiso 0.564(17) 1 calc R U P D 1
H24B H 0.4419 -0.2038 0.3077 0.163 Uiso 0.564(17) 1 calc R U P D 1
H24C H 0.4566 -0.1594 0.3231 0.163 Uiso 0.564(17) 1 calc R U P D 1
C41A C 0.4630(12) 0.6877(11) 0.3772(6) 0.164(15) Uani 0.42(2) 1 d D U P C 1
H41A H 0.4900 0.6856 0.3942 0.247 Uiso 0.42(2) 1 calc R U P C 1
H41B H 0.4494 0.6667 0.3841 0.247 Uiso 0.42(2) 1 calc R U P C 1
H41C H 0.4538 0.7142 0.3807 0.247 Uiso 0.42(2) 1 calc R U P C 1
C35 C 0.4154(10) -0.1788(9) 0.3084(9) 0.129(11) Uani 0.436(17) 1 d . U P D 2
H35A H 0.4423 -0.1845 0.3170 0.193 Uiso 0.436(17) 1 d R U P D 2
H35B H 0.4015 -0.2042 0.3044 0.193 Uiso 0.436(17) 1 d R U P D 2
H35C H 0.4117 -0.1629 0.3284 0.193 Uiso 0.436(17) 1 d R U P D 2
C26 C 0.3582(5) -0.1661(6) 0.2547(7) 0.097(9) Uani 0.436(17) 1 d . U P D 2
H26A H 0.3454 -0.1406 0.2537 0.145 Uiso 0.436(17) 1 calc R U P D 2
H26B H 0.3517 -0.1855 0.2704 0.145 Uiso 0.436(17) 1 calc R U P D 2
H26C H 0.3502 -0.1767 0.2281 0.145 Uiso 0.436(17) 1 calc R U P D 2
C9 C 0.4392(5) 0.6991(5) 0.2869(5) 0.103(8) Uani 0.58(2) 1 d . U P C 2
H9A H 0.4432 0.7281 0.2864 0.154 Uiso 0.58(2) 1 calc R U P C 2
H9B H 0.4121 0.6933 0.2738 0.154 Uiso 0.58(2) 1 calc R U P C 2
H9C H 0.4523 0.6852 0.2733 0.154 Uiso 0.58(2) 1 calc R U P C 2
C2 C 0.6574(5) 0.0820(4) 0.4978(5) 0.132(3) Uani 0.592(14) 1 d D U P E 2
H2A H 0.6841 0.0785 0.5153 0.198 Uiso 0.592(14) 1 calc R U P E 2
H2B H 0.6486 0.0587 0.4804 0.198 Uiso 0.592(14) 1 calc R U P E 2
H2C H 0.6427 0.0843 0.5133 0.198 Uiso 0.592(14) 1 calc R U P E 2
C18A C 0.6767(4) 0.1321(8) 0.4585(5) 0.110(7) Uani 0.592(14) 1 d . U P E 2
H18D H 0.6632 0.1443 0.4327 0.164 Uiso 0.592(14) 1 calc R U P E 2
H18E H 0.6904 0.1083 0.4562 0.164 Uiso 0.592(14) 1 calc R U P E 2
H18F H 0.6946 0.1515 0.4762 0.164 Uiso 0.592(14) 1 calc R U P E 2
C41 C 0.4295(10) 0.6952(9) 0.3526(10) 0.181(13) Uani 0.58(2) 1 d . U P C 2
H41D H 0.4421 0.6927 0.3811 0.271 Uiso 0.58(2) 1 calc R U P C 2
H41E H 0.4072 0.6779 0.3424 0.271 Uiso 0.58(2) 1 calc R U P C 2
H41F H 0.4218 0.7232 0.3455 0.271 Uiso 0.58(2) 1 calc R U P C 2
O05X O 0.2931(3) 0.5630(4) 0.2803(4) 0.222(6) Uani 1 1 d . . . . .
O06B O 0.2446(4) 0.5528(4) 0.2254(4) 0.209(5) Uani 1 1 d . . . . .
C05Y C 0.2594(5) 0.5674(5) 0.2589(6) 0.142(5) Uani 1 1 d . . . . .
C06C C 0.2347(4) 0.5913(4) 0.2721(4) 0.157(5) Uani 1 1 d . . . . .
H06J H 0.2145 0.5741 0.2724 0.235 Uiso 1 1 calc R U . . .
H06K H 0.2236 0.6138 0.2541 0.235 Uiso 1 1 calc R U . . .
H06L H 0.2496 0.6017 0.2985 0.235 Uiso 1 1 calc R U . . .
C39 C 0.5203(4) 0.1434(5) 0.5823(4) 0.218(7) Uani 1 1 d D U . . .
H39A H 0.5262 0.1711 0.5917 0.327 Uiso 1 1 d R U . . .
H39B H 0.5332 0.1247 0.6040 0.327 Uiso 1 1 d R U . . .
H39C H 0.4930 0.1390 0.5718 0.327 Uiso 1 1 d R U . . .
C14 C 0.5285(6) 0.0935(6) 0.5483(5) 0.250(8) Uani 1 1 d D U . . .
H14A H 0.5013 0.0887 0.5370 0.376 Uiso 1 1 calc R U . . .
H14B H 0.5404 0.0805 0.5739 0.376 Uiso 1 1 calc R U . . .
H14C H 0.5391 0.0824 0.5310 0.376 Uiso 1 1 calc R U . . .
C44 C 0.5741(5) 0.1553(7) 0.5696(5) 0.263(8) Uani 1 1 d D U . . .
H44A H 0.5858 0.1588 0.5513 0.395 Uiso 1 1 d R U . . .
H44B H 0.5911 0.1398 0.5923 0.395 Uiso 1 1 d R U . . .
H44C H 0.5695 0.1817 0.5781 0.395 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 O00R 1.797(5) . ?
Ti01 O00K 1.839(4) . ?
Ti01 O0C 1.903(4) . ?
Ti01 O00P 2.104(5) . ?
Ti01 O00G 2.116(5) . ?
Ti01 O00N 2.158(4) . ?
Ti01 Ti05 3.1761(18) . ?
Ti02 O00M 1.799(5) . ?
Ti02 O00U 1.835(4) . ?
Ti02 O00S 1.891(4) . ?
Ti02 O0D 2.094(4) . ?
Ti02 O00V 2.125(5) . ?
Ti02 O00F 2.132(5) . ?
Ti02 Ti07 3.1843(18) . ?
Ti03 O00W 1.798(5) . ?
Ti03 O00L 1.827(4) . ?
Ti03 O00O 1.894(5) . ?
Ti03 O0E 2.104(5) . ?
Ti03 O09 2.110(5) . ?
Ti03 O00T 2.134(4) . ?
Ti03 Ti08 3.200(2) . ?
Ti04 O013 1.794(4) . ?
Ti04 O00O 1.927(4) . ?
Ti04 O011 1.950(6) . ?
Ti04 O010 2.000(5) . ?
Ti04 O00H 2.004(5) . ?
Ti04 O00I 2.053(4) . ?
Ti04 Ti08 3.0571(18) . ?
Ti04 Ti06 3.161(2) . ?
Ti05 O016 1.812(5) . ?
Ti05 O00S 1.909(5) . ?
Ti05 O017 1.923(6) . ?
Ti05 O00N 2.001(5) . ?
Ti05 O015 2.022(6) . ?
Ti05 O0C 2.054(4) . ?
Ti05 Ti07 3.0573(19) . ?
Ti06 O00X 1.783(5) . ?
Ti06 O00Z 1.833(4) . ?
Ti06 O00I 1.898(5) . ?
Ti06 O00Q 2.110(5) . ?
Ti06 O00J 2.118(5) . ?
Ti06 O00H 2.121(4) . ?
Ti07 O014 1.780(5) . ?
Ti07 O0C 1.915(5) . ?
Ti07 O01A 1.922(6) . ?
Ti07 O0D 2.003(5) . ?
Ti07 O00S 2.065(4) . ?
Ti07 O018 2.135(6) . ?
Ti08 O00Y 1.826(5) . ?
Ti08 O1 1.903(6) . ?
Ti08 O00I 1.929(4) . ?
Ti08 O00T 2.002(5) . ?
Ti08 O00O 2.051(4) . ?
Ti08 O012 2.134(5) . ?
Na0A O02A 2.314(8) . ?
Na0A O02A 2.314(8) 2_655 ?
Na0A O 2.316(7) . ?
Na0A O 2.316(7) 2_655 ?
Na0A O0E 2.452(7) 2_655 ?
Na0A O0E 2.452(7) . ?
Na0A C12 2.735(13) . ?
Na0B O029 2.314(7) 2_655 ?
Na0B O029 2.314(7) . ?
Na0B O01X 2.326(8) . ?
Na0B O01X 2.327(8) 2_655 ?
Na0B O00V 2.434(7) 2_655 ?
Na0B O00V 2.434(7) . ?
Na0B C01K 2.746(13) . ?
O C05H 1.195(11) . ?
O0D C01S 1.411(8) . ?
O0E C12 1.243(6) . ?
O00F C01B 1.237(6) . ?
O00G C01E 1.243(8) . ?
O00H C01O 1.383(8) . ?
O00J C01E 1.239(8) . ?
O00K C01I 1.387(8) . ?
O00L C01M 1.378(7) . ?
O00M C01W 1.331(8) . ?
O00N C01Z 1.401(8) . ?
O00P C01C 1.247(8) . ?
O00Q C01C 1.241(8) . ?
O00R C024 1.350(8) . ?
O00T C032 1.403(8) . ?
O00U C027 1.375(8) . ?
O00V C01K 1.251(7) . ?
O00W C02M 1.332(8) . ?
O00X C03A 1.352(9) . ?
O00Y C02J 1.357(8) . ?
O00Z C02I 1.381(8) . ?
O1 C33 1.28(2) . ?
O01A C23 1.391(12) . ?
O01X C058 1.211(12) . ?
O02A C054 1.282(11) . ?
O3 C33 1.33(2) . ?
O03F C05B 1.340(12) . ?
O09 C01D 1.280(6) . ?
O010 C03L 1.283(9) . ?
O011 C054 1.220(12) . ?
O012 C03L 1.275(8) . ?
O013 C01N 1.383(8) . ?
O014 C01G 1.393(8) . ?
O015 C04Q 1.231(11) . ?
O016 C03K 1.380(9) . ?
O017 C058 1.255(12) . ?
O018 C04Q 1.353(9) . ?
O029 C05B 1.244(11) . ?
O037 C05H 1.365(12) . ?
O057 C23 1.234(13) . ?
C01B O00F 1.237(6) 2_655 ?
C01B C01K 1.529(14) . ?
C01C C01E 1.538(10) . ?
C01D O09 1.280(6) 2_655 ?
C01D C12 1.495(14) . ?
C01F C01N 1.382(10) . ?
C01F C01P 1.433(9) . ?
C01F C02U 1.528(9) . ?
C01G C01H 1.387(10) . ?
C01G C01T 1.409(10) . ?
C01H C02R 1.410(9) . ?
C01H C01R 1.487(9) . ?
C01I C020 1.398(9) . ?
C01I C02E 1.401(10) . ?
C01J C01S 1.395(9) . ?
C01J C02V 1.398(10) . ?
C01J C01R 1.526(10) . ?
C01K O00V 1.251(7) 2_655 ?
C01L C027 1.405(10) . ?
C01L C02T 1.423(9) . ?
C01L C026 1.496(10) . ?
C01M C01V 1.378(10) . ?
C01M C03D 1.414(10) . ?
C01N C02Q 1.382(10) . ?
C01O C02C 1.397(9) . ?
C01O C023 1.424(10) . ?
C01P C033 1.392(10) . ?
C01P H01P 0.9500 . ?
C01R H01A 0.9900 . ?
C01R H01B 0.9900 . ?
C01S C02D 1.383(10) . ?
C01T C01Y 1.391(9) . ?
C01T C02B 1.504(10) . ?
C01U C02Z 1.376(10) . ?
C01U C024 1.401(9) . ?
C01U C03B 1.520(9) . ?
C01V C04I 1.410(10) . ?
C01V C03G 1.487(10) . ?
C01W C028 1.393(10) . ?
C01W C03Q 1.412(10) . ?
C01Y C021 1.417(10) . ?
C01Y H01Y 0.9500 . ?
C01Z C034 1.390(10) . ?
C01Z C03C 1.398(11) . ?
C02B C020 1.530(10) . ?
C02B H02A 0.9900 . ?
C02B H02B 0.9900 . ?
C02C C02H 1.408(9) . ?
C02C C02U 1.489(9) . ?
C02D C038 1.408(10) . ?
C02D C02P 1.514(10) . ?
C02E C048 1.391(10) . ?
C02E C03B 1.529(10) . ?
C02F C036 1.385(10) . ?
C02F C02M 1.381(10) . ?
C02F C02W 1.511(10) . ?
C02G C036 1.401(10) . ?
C02G C030 1.409(11) . ?
C02G C043 1.519(12) . ?
C02H C02O 1.384(10) . ?
C02H H02H 0.9500 . ?
C02I C046 1.400(11) . ?
C02I C03E 1.410(11) . ?
C02J C022 1.389(11) . ?
C02J C042 1.422(10) . ?
C02K C02V 1.371(11) . ?
C02K C038 1.389(11) . ?
C02K C5 1.479(14) . ?
C02L C03O 1.376(11) . ?
C02L C02Z 1.421(10) . ?
C02L C17 1.481(13) . ?
C02M C02Y 1.422(10) . ?
C02N C02T 1.380(11) . ?
C02N C03Y 1.400(10) . ?
C02N C04R 1.548(10) . ?
C02O C041 1.390(10) . ?
C02O C044 1.533(10) . ?
C02P C028 1.518(10) . ?
C02P H02C 0.9900 . ?
C02P H02D 0.9900 . ?
C02Q C031 1.391(9) . ?
C02Q C03G 1.507(10) . ?
C02R C021 1.361(10) . ?
C02R H02R 0.9500 . ?
C02S C034 1.489(11) . ?
C02S C03H 1.502(10) . ?
C02S H02E 0.9900 . ?
C02S H02F 0.9900 . ?
C02T H02T 0.9500 . ?
C02U H02G 0.9900 . ?
C02U H02I 0.9900 . ?
C02V H02V 0.9500 . ?
C02W C03D 1.514(10) . ?
C02W H02J 0.9900 . ?
C02W H02K 0.9900 . ?
C02X C027 1.387(10) . ?
C02X C03Y 1.389(9) . ?
C02X C03X 1.525(10) . ?
C02Y C030 1.402(10) . ?
C02Y C03S 1.526(10) . ?
C02Z H02Z 0.9500 . ?
C03A C03T 1.394(10) . ?
C03A C04M 1.405(10) . ?
C03B H03A 0.9900 . ?
C03B H03B 0.9900 . ?
C03C C049 1.390(10) . ?
C03C C045 1.537(11) . ?
C03D C04X 1.391(10) . ?
C03E C052 1.394(11) . ?
C03E C03R 1.491(10) . ?
C03G H03C 0.9900 . ?
C03G H03D 0.9900 . ?
C03H C03K 1.402(11) . ?
C03H C03M 1.417(10) . ?
C03I C032 1.408(10) . ?
C03I C04H 1.407(10) . ?
C03I C03N 1.491(10) . ?
C03J C03P 1.404(11) . ?
C03J C022 1.411(9) . ?
C03J H03J 0.9500 . ?
C03K C03V 1.406(11) . ?
C03L C04K 1.472(11) . ?
C03M C04E 1.382(11) . ?
C03M H03M 0.9500 . ?
C03N C022 1.496(10) . ?
C03N H03E 0.9900 . ?
C03N H03F 0.9900 . ?
C03O C035 1.414(11) . ?
C03O H03O 0.9500 . ?
C03P C03Z 1.377(12) . ?
C03P C1 1.536(12) . ?
C03Q C04C 1.364(11) . ?
C03Q C03X 1.542(11) . ?
C03R C042 1.514(11) . ?
C03R H03G 0.9900 . ?
C03R H03H 0.9900 . ?
C03S C03U 1.550(10) . ?
C03S H03I 0.9900 . ?
C03S H03K 0.9900 . ?
C03T C04O 1.385(11) . ?
C03T C040 1.500(10) . ?
C03U C03W 1.355(10) . ?
C03U C032 1.394(10) . ?
C03V C04Y 1.384(10) . ?
C03V C026 1.500(10) . ?
C03W C04J 1.400(11) . ?
C03W H03W 0.9500 . ?
C03X H03L 0.9900 . ?
C03X H03N 0.9900 . ?
C03Y H03Y 0.9500 . ?
C03Z C042 1.385(10) . ?
C03Z H03Z 0.9501 . ?
C17 C54 1.487(15) . ?
C17 C16 1.524(16) . ?
C17 C4 1.538(15) . ?
C04B C04D 1.338(12) . ?
C04B C034 1.418(11) . ?
C04B H04B 0.9500 . ?
C04C C04L 1.387(12) . ?
C04C H04C 0.9500 . ?
C04D C049 1.396(12) . ?
C04D C40 1.579(12) . ?
C04E C04Y 1.358(11) . ?
C04E C04W 1.574(11) . ?
C52 C53 1.455(17) . ?
C52 C51 1.487(17) . ?
C52 C021 1.515(12) . ?
C52 C50 1.613(19) . ?
C04G C028 1.369(11) . ?
C04G C04L 1.415(11) . ?
C04G H04G 0.9500 . ?
C04H C04J 1.402(12) . ?
C04H H04H 0.9500 . ?
C04I C05A 1.378(12) . ?
C04I H04I 0.9500 . ?
C04J C48 1.544(13) . ?
C04K H04A 0.9800 . ?
C04K H04D 0.9800 . ?
C04K H04E 0.9800 . ?
C04L C28 1.577(15) . ?
C04M C04Z 1.393(11) . ?
C04M C04S 1.511(11) . ?
C04O C055 1.403(11) . ?
C04O H04O 0.9500 . ?
C04P C044 1.516(12) . ?
C04P H04F 0.9800 . ?
C04P H04J 0.9800 . ?
C04P H04K 0.9800 . ?
C04Q C10 1.518(13) . ?
C04R C050 1.519(12) . ?
C04R C047 1.536(11) . ?
C04R C051 1.542(12) . ?
C04S C046 1.501(12) . ?
C04S H04L 0.9900 . ?
C04S H04M 0.9900 . ?
C04T C05K 1.503(13) . ?
C04T C05C 1.531(12) . ?
C04T C05U 1.560(14) . ?
C04T C033 1.582(11) . ?
C1 C18A 1.324(18) . ?
C1 C3 1.591(15) . ?
C1 C2 1.583(19) . ?
C1 C16A 1.62(2) . ?
C1 C18 1.92(3) . ?
C04V C039 1.402(11) . ?
C04V C048 1.410(11) . ?
C04V C20 1.525(13) . ?
C04W C05O 1.480(14) . ?
C04W C05L 1.558(13) . ?
C04W C05V 1.589(17) . ?
C04X C05A 1.434(12) . ?
C04X H04X 0.9500 . ?
C04Y H04Y 0.9500 . ?
C04Z C055 1.391(12) . ?
C04Z H04Z 0.9500 . ?
C47 C48 1.463(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C05A C11 1.585(14) . ?
C05B C05J 1.468(14) . ?
C05C H05A 0.9800 . ?
C05C H05B 0.9800 . ?
C05C H05C 0.9800 . ?
C5 C8 1.400(17) . ?
C5 C6 1.493(18) . ?
C5 C7 1.60(2) . ?
C20 C13 1.395(14) . ?
C20 C22 1.430(14) . ?
C20 C46 1.779(19) . ?
C05G C05H 1.511(12) . ?
C05G H05D 0.9800 . ?
C05G H05E 0.9800 . ?
C05G H05F 0.9800 . ?
C05J H05G 0.9800 . ?
C05J H05H 0.9800 . ?
C05J H05I 0.9800 . ?
C05K H05J 0.9800 . ?
C05K H05K 0.9800 . ?
C05K H05L 0.9800 . ?
C05L H05M 0.9800 . ?
C05L H05N 0.9800 . ?
C05L H05O 0.9800 . ?
C34 C45 1.479(18) . ?
C34 C37 1.496(15) . ?
C34 C32 1.511(17) . ?
C34 C055 1.548(14) . ?
C05O H05P 0.9800 . ?
C05O H05Q 0.9800 . ?
C05O H05R 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C05Q C054 1.537(14) . ?
C05Q H05S 0.9800 . ?
C05Q H05T 0.9800 . ?
C05Q H05U 0.9800 . ?
C40 C29 1.411(15) . ?
C40 C06A 1.418(15) . ?
C40 C43 1.691(19) . ?
C05S C23 1.483(15) . ?
C05S H05V 0.9800 . ?
C05S H05W 0.9800 . ?
C05S H05X 0.9800 . ?
C05U H05Y 0.9800 . ?
C05U H 0.9800 . ?
C05U HA 0.9800 . ?
C05V H05Z 0.9800 . ?
C05V HB 0.9800 . ?
C05V HC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C48 C36 1.394(18) . ?
C48 C38 1.69(2) . ?
C06A H06A 0.9800 . ?
C06A H06B 0.9800 . ?
C06A H06C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C46 H46A 0.9802 . ?
C46 H46B 0.9802 . ?
C46 H46C 0.9798 . ?
C49 C11 1.487(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C21 C11 1.437(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C30 1.564(19) . ?
C12 O0E 1.243(6) 2_655 ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C19 C052 1.369(14) . ?
C19 C31 1.460(15) . ?
C19 C25 1.529(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C020 C039 1.372(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C023 C041 1.359(9) . ?
C023 C040 1.505(10) . ?
C024 C035 1.393(9) . ?
C25 C44 1.46(2) . ?
C25 C39 1.483(9) . ?
C25 C14 1.52(2) . ?
C026 H02L 0.9900 . ?
C026 H02M 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C27 C33 1.485(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C9A 1.35(3) . ?
C28 C41A 1.517(10) . ?
C28 C41 1.53(3) . ?
C28 C066 1.560(17) . ?
C28 C9 1.74(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C030 H030 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C046 1.402(12) . ?
C31 H31 0.9500 . ?
C031 C033 1.399(10) . ?
C031 H031 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C035 C045 1.497(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C036 H036 0.9500 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C040 H04N 0.9900 . ?
C040 H04P 0.9900 . ?
C041 H041 0.9500 . ?
C043 C35 1.34(3) . ?
C043 C42 1.539(15) . ?
C043 C24 1.56(2) . ?
C043 C15 1.64(2) . ?
C043 C26 1.64(2) . ?
C044 C059 1.534(12) . ?
C044 C053 1.540(12) . ?
C045 H04Q 0.9900 . ?
C045 H04R 0.9900 . ?
C047 H04S 0.9800 . ?
C047 H04T 0.9800 . ?
C047 H04U 0.9800 . ?
C048 H048 0.9500 . ?
C049 H049 0.9500 . ?
C050 H05 0.9800 . ?
C050 HD 0.9800 . ?
C050 HE 0.9800 . ?
C051 H1 0.9800 . ?
C051 HF 0.9800 . ?
C051 HG 0.9800 . ?
C052 H052 0.9500 . ?
C053 H2 0.9800 . ?
C053 HH 0.9800 . ?
C053 HI 0.9800 . ?
C058 C065 1.568(15) . ?
C059 H3 0.9800 . ?
C059 HJ 0.9800 . ?
C059 HK 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9795 . ?
C13 H13C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C065 H06D 0.9800 . ?
C065 H06E 0.9800 . ?
C065 H06F 0.9800 . ?
C066 H06G 0.9800 . ?
C066 H06H 0.9800 . ?
C066 H06I 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9798 . ?
C35 H35C 0.9802 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
O05X C05Y 1.229(16) . ?
O06B C05Y 1.244(16) . ?
C05Y C06C 1.491(19) . ?
C06C H06J 0.9800 . ?
C06C H06K 0.9800 . ?
C06C H06L 0.9800 . ?
C39 H39A 0.9795 . ?
C39 H39B 0.9801 . ?
C39 H39C 0.9802 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C44 H44A 0.9796 . ?
C44 H44B 0.9798 . ?
C44 H44C 0.9796 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00R Ti01 O00K 93.6(2) . . ?
O00R Ti01 O0C 101.8(2) . . ?
O00K Ti01 O0C 104.16(19) . . ?
O00R Ti01 O00P 164.1(2) . . ?
O00K Ti01 O00P 87.22(19) . . ?
O0C Ti01 O00P 93.4(2) . . ?
O00R Ti01 O00G 87.6(2) . . ?
O00K Ti01 O00G 97.83(19) . . ?
O0C Ti01 O00G 155.40(17) . . ?
O00P Ti01 O00G 76.6(2) . . ?
O00R Ti01 O00N 90.72(18) . . ?
O00K Ti01 O00N 175.7(2) . . ?
O0C Ti01 O00N 74.91(17) . . ?
O00P Ti01 O00N 88.59(18) . . ?
O00G Ti01 O00N 82.33(17) . . ?
O00R Ti01 Ti05 106.61(15) . . ?
O00K Ti01 Ti05 139.51(15) . . ?
O0C Ti01 Ti05 38.27(12) . . ?
O00P Ti01 Ti05 82.38(13) . . ?
O00G Ti01 Ti05 117.31(12) . . ?
O00N Ti01 Ti05 38.42(12) . . ?
O00M Ti02 O00U 93.4(2) . . ?
O00M Ti02 O00S 106.2(2) . . ?
O00U Ti02 O00S 102.6(2) . . ?
O00M Ti02 O0D 88.97(18) . . ?
O00U Ti02 O0D 177.6(2) . . ?
O00S Ti02 O0D 76.23(18) . . ?
O00M Ti02 O00V 164.8(2) . . ?
O00U Ti02 O00V 87.04(18) . . ?
O00S Ti02 O00V 88.5(2) . . ?
O0D Ti02 O00V 90.84(16) . . ?
O00M Ti02 O00F 88.5(2) . . ?
O00U Ti02 O00F 94.84(18) . . ?
O00S Ti02 O00F 156.27(18) . . ?
O0D Ti02 O00F 85.68(16) . . ?
O00V Ti02 O00F 76.37(19) . . ?
O00M Ti02 Ti07 100.69(15) . . ?
O00U Ti02 Ti07 140.80(16) . . ?
O00S Ti02 Ti07 38.30(13) . . ?
O0D Ti02 Ti07 37.97(12) . . ?
O00V Ti02 Ti07 88.34(12) . . ?
O00F Ti02 Ti07 121.71(11) . . ?
O00W Ti03 O00L 93.4(2) . . ?
O00W Ti03 O00O 106.6(2) . . ?
O00L Ti03 O00O 102.15(19) . . ?
O00W Ti03 O0E 165.0(2) . . ?
O00L Ti03 O0E 90.36(18) . . ?
O00O Ti03 O0E 86.66(19) . . ?
O00W Ti03 O09 88.6(2) . . ?
O00L Ti03 O09 96.70(19) . . ?
O00O Ti03 O09 154.82(18) . . ?
O0E Ti03 O09 76.59(19) . . ?
O00W Ti03 O00T 87.48(19) . . ?
O00L Ti03 O00T 177.5(2) . . ?
O00O Ti03 O00T 75.32(18) . . ?
O0E Ti03 O00T 89.38(17) . . ?
O09 Ti03 O00T 85.69(17) . . ?
O00W Ti03 Ti08 98.56(16) . . ?
O00L Ti03 Ti08 139.62(15) . . ?
O00O Ti03 Ti08 37.48(12) . . ?
O0E Ti03 Ti08 87.81(13) . . ?
O09 Ti03 Ti08 121.89(12) . . ?
O00T Ti03 Ti08 37.84(13) . . ?
O013 Ti04 O00O 113.6(2) . . ?
O013 Ti04 O011 83.8(2) . . ?
O00O Ti04 O011 93.9(2) . . ?
O013 Ti04 O010 91.8(2) . . ?
O00O Ti04 O010 83.1(2) . . ?
O011 Ti04 O010 173.2(2) . . ?
O013 Ti04 O00H 94.9(2) . . ?
O00O Ti04 O00H 149.60(18) . . ?
O011 Ti04 O00H 99.6(2) . . ?
O010 Ti04 O00H 85.9(2) . . ?
O013 Ti04 O00I 166.2(2) . . ?
O00O Ti04 O00I 78.21(17) . . ?
O011 Ti04 O00I 88.32(19) . . ?
O010 Ti04 O00I 96.99(19) . . ?
O00H Ti04 O00I 75.10(17) . . ?
O013 Ti04 Ti08 154.60(17) . . ?
O00O Ti04 Ti08 41.30(12) . . ?
O011 Ti04 Ti08 99.55(16) . . ?
O010 Ti04 Ti08 82.24(14) . . ?
O00H Ti04 Ti08 109.12(13) . . ?
O00I Ti04 Ti08 38.37(12) . . ?
O013 Ti04 Ti06 132.45(17) . . ?
O00O Ti04 Ti06 113.43(13) . . ?
O011 Ti04 Ti06 86.50(16) . . ?
O010 Ti04 Ti06 100.28(15) . . ?
O00H Ti04 Ti06 41.36(12) . . ?
O00I Ti04 Ti06 35.21(12) . . ?
Ti08 Ti04 Ti06 72.95(5) . . ?
O016 Ti05 O00S 111.4(2) . . ?
O016 Ti05 O017 83.9(2) . . ?
O00S Ti05 O017 93.0(2) . . ?
O016 Ti05 O00N 96.6(2) . . ?
O00S Ti05 O00N 150.37(18) . . ?
O017 Ti05 O00N 99.6(2) . . ?
O016 Ti05 O015 90.4(2) . . ?
O00S Ti05 O015 84.5(2) . . ?
O017 Ti05 O015 172.4(2) . . ?
O00N Ti05 O015 85.9(2) . . ?
O016 Ti05 O0C 167.7(2) . . ?
O00S Ti05 O0C 78.38(17) . . ?
O017 Ti05 O0C 88.4(2) . . ?
O00N Ti05 O0C 75.31(17) . . ?
O015 Ti05 O0C 98.1(2) . . ?
O016 Ti05 Ti07 152.85(18) . . ?
O00S Ti05 Ti07 41.61(12) . . ?
O017 Ti05 Ti07 98.31(18) . . ?
O00N Ti05 Ti07 109.55(13) . . ?
O015 Ti05 Ti07 84.58(15) . . ?
O0C Ti05 Ti07 37.99(13) . . ?
O016 Ti05 Ti01 134.40(18) . . ?
O00S Ti05 Ti01 113.39(13) . . ?
O017 Ti05 Ti01 85.69(16) . . ?
O00N Ti05 Ti01 42.07(12) . . ?
O015 Ti05 Ti01 101.92(16) . . ?
O0C Ti05 Ti01 35.02(12) . . ?
Ti07 Ti05 Ti01 72.65(4) . . ?
O00X Ti06 O00Z 93.7(2) . . ?
O00X Ti06 O00I 101.7(2) . . ?
O00Z Ti06 O00I 104.1(2) . . ?
O00X Ti06 O00Q 163.8(2) . . ?
O00Z Ti06 O00Q 86.1(2) . . ?
O00I Ti06 O00Q 94.0(2) . . ?
O00X Ti06 O00J 87.0(2) . . ?
O00Z Ti06 O00J 96.5(2) . . ?
O00I Ti06 O00J 156.97(17) . . ?
O00Q Ti06 O00J 76.9(2) . . ?
O00X Ti06 O00H 92.22(19) . . ?
O00Z Ti06 O00H 174.0(2) . . ?
O00I Ti06 O00H 75.71(17) . . ?
O00Q Ti06 O00H 87.93(18) . . ?
O00J Ti06 O00H 82.76(17) . . ?
O00X Ti06 Ti04 106.97(16) . . ?
O00Z Ti06 Ti04 139.50(16) . . ?
O00I Ti06 Ti04 38.58(12) . . ?
O00Q Ti06 Ti04 83.06(13) . . ?
O00J Ti06 Ti04 118.55(12) . . ?
O00H Ti06 Ti04 38.64(13) . . ?
O014 Ti07 O0C 100.3(2) . . ?
O014 Ti07 O01A 85.8(2) . . ?
O0C Ti07 O01A 106.5(2) . . ?
O014 Ti07 O0D 93.1(2) . . ?
O0C Ti07 O0D 152.53(17) . . ?
O01A Ti07 O0D 98.3(2) . . ?
O014 Ti07 O00S 116.1(2) . . ?
O0C Ti07 O00S 77.98(17) . . ?
O01A Ti07 O00S 157.0(2) . . ?
O0D Ti07 O00S 74.59(17) . . ?
O014 Ti07 O018 162.5(2) . . ?
O0C Ti07 O018 86.4(2) . . ?
O01A Ti07 O018 76.9(2) . . ?
O0D Ti07 O018 87.8(2) . . ?
O00S Ti07 O018 81.0(2) . . ?
O014 Ti07 Ti05 121.19(18) . . ?
O0C Ti07 Ti05 41.31(12) . . ?
O01A Ti07 Ti05 137.16(19) . . ?
O0D Ti07 Ti05 111.41(12) . . ?
O00S Ti07 Ti05 37.89(12) . . ?
O018 Ti07 Ti05 74.24(16) . . ?
O014 Ti07 Ti02 107.81(17) . . ?
O0C Ti07 Ti02 112.56(13) . . ?
O01A Ti07 Ti02 134.94(19) . . ?
O0D Ti07 Ti02 40.04(12) . . ?
O00S Ti07 Ti02 34.58(12) . . ?
O018 Ti07 Ti02 83.91(15) . . ?
Ti05 Ti07 Ti02 72.03(4) . . ?
O00Y Ti08 O1 87.4(2) . . ?
O00Y Ti08 O00I 97.1(2) . . ?
O1 Ti08 O00I 107.6(3) . . ?
O00Y Ti08 O00T 92.9(2) . . ?
O1 Ti08 O00T 97.6(3) . . ?
O00I Ti08 O00T 153.21(18) . . ?
O00Y Ti08 O00O 112.6(2) . . ?
O1 Ti08 O00O 158.7(2) . . ?
O00I Ti08 O00O 78.20(17) . . ?
O00T Ti08 O00O 75.01(17) . . ?
O00Y Ti08 O012 165.8(2) . . ?
O1 Ti08 O012 78.4(2) . . ?
O00I Ti08 O012 88.0(2) . . ?
O00T Ti08 O012 88.3(2) . . ?
O00O Ti08 O012 81.41(18) . . ?
O00Y Ti08 Ti04 117.55(16) . . ?
O1 Ti08 Ti04 138.6(2) . . ?
O00I Ti08 Ti04 41.35(12) . . ?
O00T Ti08 Ti04 112.34(13) . . ?
O00O Ti08 Ti04 38.31(13) . . ?
O012 Ti08 Ti04 74.77(14) . . ?
O00Y Ti08 Ti03 107.14(17) . . ?
O1 Ti08 Ti03 134.9(2) . . ?
O00I Ti08 Ti03 112.38(13) . . ?
O00T Ti08 Ti03 40.83(12) . . ?
O00O Ti08 Ti03 34.18(13) . . ?
O012 Ti08 Ti03 82.88(14) . . ?
Ti04 Ti08 Ti03 71.89(5) . . ?
O02A Na0A O02A 130.7(5) . 2_655 ?
O02A Na0A O 86.0(3) . . ?
O02A Na0A O 87.0(3) 2_655 . ?
O02A Na0A O 87.0(3) . 2_655 ?
O02A Na0A O 86.0(3) 2_655 2_655 ?
O Na0A O 163.2(5) . 2_655 ?
O02A Na0A O0E 139.2(3) . 2_655 ?
O02A Na0A O0E 89.2(2) 2_655 2_655 ?
O Na0A O0E 88.4(2) . 2_655 ?
O Na0A O0E 106.8(2) 2_655 2_655 ?
O02A Na0A O0E 89.2(2) . . ?
O02A Na0A O0E 139.2(3) 2_655 . ?
O Na0A O0E 106.8(2) . . ?
O Na0A O0E 88.4(2) 2_655 . ?
O0E Na0A O0E 54.0(2) 2_655 . ?
O02A Na0A C12 114.6(2) . . ?
O02A Na0A C12 114.6(2) 2_655 . ?
O Na0A C12 98.4(2) . . ?
O Na0A C12 98.4(2) 2_655 . ?
O0E Na0A C12 27.02(12) 2_655 . ?
O0E Na0A C12 27.02(12) . . ?
O029 Na0B O029 162.7(5) 2_655 . ?
O029 Na0B O01X 87.9(3) 2_655 . ?
O029 Na0B O01X 84.9(3) . . ?
O029 Na0B O01X 84.9(3) 2_655 2_655 ?
O029 Na0B O01X 87.9(3) . 2_655 ?
O01X Na0B O01X 130.9(6) . 2_655 ?
O029 Na0B O00V 104.0(2) 2_655 2_655 ?
O029 Na0B O00V 91.5(2) . 2_655 ?
O01X Na0B O00V 140.3(3) . 2_655 ?
O01X Na0B O00V 88.3(3) 2_655 2_655 ?
O029 Na0B O00V 91.5(2) 2_655 . ?
O029 Na0B O00V 104.0(2) . . ?
O01X Na0B O00V 88.3(3) . . ?
O01X Na0B O00V 140.3(3) 2_655 . ?
O00V Na0B O00V 54.2(3) 2_655 . ?
O029 Na0B C01K 98.7(2) 2_655 . ?
O029 Na0B C01K 98.7(2) . . ?
O01X Na0B C01K 114.5(3) . . ?
O01X Na0B C01K 114.5(3) 2_655 . ?
O00V Na0B C01K 27.11(13) 2_655 . ?
O00V Na0B C01K 27.11(13) . . ?
C05H O Na0A 132.9(7) . . ?
Ti01 O0C Ti07 150.7(2) . . ?
Ti01 O0C Ti05 106.71(19) . . ?
Ti07 O0C Ti05 100.70(19) . . ?
C01S O0D Ti07 130.0(4) . . ?
C01S O0D Ti02 127.9(4) . . ?
Ti07 O0D Ti02 101.99(19) . . ?
C12 O0E Ti03 116.2(6) . . ?
C12 O0E Na0A 89.3(6) . . ?
Ti03 O0E Na0A 154.5(2) . . ?
C01B O00F Ti02 116.2(5) . . ?
C01E O00G Ti01 116.3(5) . . ?
C01O O00H Ti04 128.6(4) . . ?
C01O O00H Ti06 131.1(4) . . ?
Ti04 O00H Ti06 100.00(19) . . ?
Ti06 O00I Ti08 150.1(2) . . ?
Ti06 O00I Ti04 106.21(19) . . ?
Ti08 O00I Ti04 100.28(19) . . ?
C01E O00J Ti06 115.4(5) . . ?
C01I O00K Ti01 130.4(4) . . ?
C01M O00L Ti03 136.6(4) . . ?
C01W O00M Ti02 142.7(4) . . ?
C01Z O00N Ti05 128.5(4) . . ?
C01Z O00N Ti01 131.9(4) . . ?
Ti05 O00N Ti01 99.52(19) . . ?
Ti03 O00O Ti04 148.2(2) . . ?
Ti03 O00O Ti08 108.3(2) . . ?
Ti04 O00O Ti08 100.4(2) . . ?
C01C O00P Ti01 115.8(5) . . ?
C01C O00Q Ti06 115.6(5) . . ?
C024 O00R Ti01 140.0(4) . . ?
Ti02 O00S Ti05 150.0(2) . . ?
Ti02 O00S Ti07 107.1(2) . . ?
Ti05 O00S Ti07 100.50(19) . . ?
C032 O00T Ti08 131.5(4) . . ?
C032 O00T Ti03 127.0(4) . . ?
Ti08 O00T Ti03 101.33(19) . . ?
C027 O00U Ti02 138.4(5) . . ?
C01K O00V Ti02 114.4(6) . . ?
C01K O00V Na0B 90.5(6) . . ?
Ti02 O00V Na0B 154.7(3) . . ?
C02M O00W Ti03 143.7(5) . . ?
C03A O00X Ti06 141.2(5) . . ?
C02J O00Y Ti08 139.8(5) . . ?
C02I O00Z Ti06 130.8(5) . . ?
C33 O1 Ti08 139.4(11) . . ?
C23 O01A Ti07 139.2(6) . . ?
C058 O01X Na0B 127.9(7) . . ?
C054 O02A Na0A 124.7(6) . . ?
C01D O09 Ti03 114.6(5) . . ?
C03L O010 Ti04 127.9(5) . . ?
C054 O011 Ti04 154.0(7) . . ?
C03L O012 Ti08 130.5(5) . . ?
C01N O013 Ti04 147.8(5) . . ?
C01G O014 Ti07 143.6(5) . . ?
C04Q O015 Ti05 124.3(5) . . ?
C03K O016 Ti05 144.7(5) . . ?
C058 O017 Ti05 156.0(7) . . ?
C04Q O018 Ti07 129.2(6) . . ?
C05B O029 Na0B 133.8(7) . . ?
O00F C01B O00F 129.9(9) . 2_655 ?
O00F C01B C01K 115.0(5) . . ?
O00F C01B C01K 115.0(5) 2_655 . ?
O00Q C01C O00P 127.7(7) . . ?
O00Q C01C C01E 116.0(7) . . ?
O00P C01C C01E 116.3(7) . . ?
O09 C01D O09 127.5(10) . 2_655 ?
O09 C01D C12 116.2(5) . . ?
O09 C01D C12 116.2(5) 2_655 . ?
O00J C01E O00G 128.9(7) . . ?
O00J C01E C01C 116.1(7) . . ?
O00G C01E C01C 115.0(7) . . ?
C01N C01F C01P 117.5(6) . . ?
C01N C01F C02U 122.9(6) . . ?
C01P C01F C02U 119.3(7) . . ?
C01H C01G O014 118.4(6) . . ?
C01H C01G C01T 122.4(6) . . ?
O014 C01G C01T 119.0(7) . . ?
C01G C01H C02R 117.3(6) . . ?
C01G C01H C01R 121.5(6) . . ?
C02R C01H C01R 121.2(7) . . ?
O00K C01I C020 117.2(6) . . ?
O00K C01I C02E 120.4(6) . . ?
C020 C01I C02E 122.4(7) . . ?
C01S C01J C02V 117.4(7) . . ?
C01S C01J C01R 122.8(6) . . ?
C02V C01J C01R 119.7(6) . . ?
O00V C01K O00V 124.9(11) 2_655 . ?
O00V C01K C01B 117.6(5) 2_655 . ?
O00V C01K C01B 117.6(5) . . ?
O00V C01K Na0B 62.4(5) 2_655 . ?
O00V C01K Na0B 62.4(5) . . ?
C01B C01K Na0B 180.0 . . ?
C027 C01L C02T 118.1(7) . . ?
C027 C01L C026 120.5(6) . . ?
C02T C01L C026 121.1(7) . . ?
C01V C01M O00L 117.5(7) . . ?
C01V C01M C03D 122.0(6) . . ?
O00L C01M C03D 120.4(6) . . ?
C01F C01N C02Q 122.6(6) . . ?
C01F C01N O013 119.2(6) . . ?
C02Q C01N O013 118.2(7) . . ?
O00H C01O C02C 118.0(7) . . ?
O00H C01O C023 121.5(6) . . ?
C02C C01O C023 120.4(6) . . ?
C033 C01P C01F 120.8(7) . . ?
C033 C01P H01P 119.6 . . ?
C01F C01P H01P 119.6 . . ?
C01H C01R C01J 114.2(6) . . ?
C01H C01R H01A 108.7 . . ?
C01J C01R H01A 108.7 . . ?
C01H C01R H01B 108.7 . . ?
C01J C01R H01B 108.7 . . ?
H01A C01R H01B 107.6 . . ?
C02D C01S C01J 122.0(7) . . ?
C02D C01S O0D 121.0(6) . . ?
C01J C01S O0D 117.0(7) . . ?
C01Y C01T C01G 116.9(7) . . ?
C01Y C01T C02B 122.5(7) . . ?
C01G C01T C02B 120.4(6) . . ?
C02Z C01U C024 116.7(7) . . ?
C02Z C01U C03B 121.5(7) . . ?
C024 C01U C03B 121.4(6) . . ?
C01M C01V C04I 118.8(7) . . ?
C01M C01V C03G 121.5(6) . . ?
C04I C01V C03G 119.6(7) . . ?
O00M C01W C028 119.4(6) . . ?
O00M C01W C03Q 119.6(7) . . ?
C028 C01W C03Q 121.0(8) . . ?
C01T C01Y C021 122.9(7) . . ?
C01T C01Y H01Y 118.6 . . ?
C021 C01Y H01Y 118.6 . . ?
C034 C01Z O00N 118.0(7) . . ?
C034 C01Z C03C 121.0(7) . . ?
O00N C01Z C03C 121.0(7) . . ?
C01T C02B C020 117.4(6) . . ?
C01T C02B H02A 107.9 . . ?
C020 C02B H02A 107.9 . . ?
C01T C02B H02B 107.9 . . ?
C020 C02B H02B 107.9 . . ?
H02A C02B H02B 107.2 . . ?
C01O C02C C02H 118.4(7) . . ?
C01O C02C C02U 122.1(6) . . ?
C02H C02C C02U 119.4(6) . . ?
C01S C02D C038 116.5(7) . . ?
C01S C02D C02P 124.5(7) . . ?
C038 C02D C02P 118.9(7) . . ?
C048 C02E C01I 117.1(7) . . ?
C048 C02E C03B 119.9(7) . . ?
C01I C02E C03B 122.8(7) . . ?
C036 C02F C02M 117.6(7) . . ?
C036 C02F C02W 120.9(7) . . ?
C02M C02F C02W 120.8(7) . . ?
C036 C02G C030 118.4(7) . . ?
C036 C02G C043 122.8(8) . . ?
C030 C02G C043 118.8(7) . . ?
C02O C02H C02C 122.4(7) . . ?
C02O C02H H02H 118.8 . . ?
C02C C02H H02H 118.8 . . ?
O00Z C02I C046 119.6(7) . . ?
O00Z C02I C03E 117.2(7) . . ?
C046 C02I C03E 123.2(7) . . ?
O00Y C02J C022 119.8(7) . . ?
O00Y C02J C042 118.8(7) . . ?
C022 C02J C042 121.3(6) . . ?
C02V C02K C038 115.3(7) . . ?
C02V C02K C5 122.8(9) . . ?
C038 C02K C5 121.8(10) . . ?
C03O C02L C02Z 115.8(7) . . ?
C03O C02L C17 123.4(8) . . ?
C02Z C02L C17 120.7(8) . . ?
O00W C02M C02F 119.8(7) . . ?
O00W C02M C02Y 117.9(6) . . ?
C02F C02M C02Y 122.3(7) . . ?
C02T C02N C03Y 117.9(7) . . ?
C02T C02N C04R 122.3(7) . . ?
C03Y C02N C04R 119.5(8) . . ?
C02H C02O C041 116.2(7) . . ?
C02H C02O C044 122.8(7) . . ?
C041 C02O C044 120.9(7) . . ?
C02D C02P C028 114.7(6) . . ?
C02D C02P H02C 108.6 . . ?
C028 C02P H02C 108.6 . . ?
C02D C02P H02D 108.6 . . ?
C028 C02P H02D 108.6 . . ?
H02C C02P H02D 107.6 . . ?
C01N C02Q C031 118.3(7) . . ?
C01N C02Q C03G 120.1(6) . . ?
C031 C02Q C03G 121.5(7) . . ?
C021 C02R C01H 123.5(7) . . ?
C021 C02R H02R 118.3 . . ?
C01H C02R H02R 118.3 . . ?
C034 C02S C03H 117.8(7) . . ?
C034 C02S H02E 107.8 . . ?
C03H C02S H02E 107.8 . . ?
C034 C02S H02F 107.8 . . ?
C03H C02S H02F 107.8 . . ?
H02E C02S H02F 107.2 . . ?
C02N C02T C01L 121.0(7) . . ?
C02N C02T H02T 119.5 . . ?
C01L C02T H02T 119.5 . . ?
C02C C02U C01F 117.4(6) . . ?
C02C C02U H02G 108.0 . . ?
C01F C02U H02G 108.0 . . ?
C02C C02U H02I 108.0 . . ?
C01F C02U H02I 108.0 . . ?
H02G C02U H02I 107.2 . . ?
C02K C02V C01J 124.2(7) . . ?
C02K C02V H02V 117.9 . . ?
C01J C02V H02V 117.9 . . ?
C02F C02W C03D 121.2(7) . . ?
C02F C02W H02J 107.0 . . ?
C03D C02W H02J 107.0 . . ?
C02F C02W H02K 107.0 . . ?
C03D C02W H02K 107.0 . . ?
H02J C02W H02K 106.8 . . ?
C027 C02X C03Y 117.0(7) . . ?
C027 C02X C03X 122.7(6) . . ?
C03Y C02X C03X 119.6(7) . . ?
C030 C02Y C02M 118.3(7) . . ?
C030 C02Y C03S 120.5(7) . . ?
C02M C02Y C03S 121.1(7) . . ?
C01U C02Z C02L 124.3(7) . . ?
C01U C02Z H02Z 117.8 . . ?
C02L C02Z H02Z 117.8 . . ?
O00X C03A C03T 117.2(7) . . ?
O00X C03A C04M 119.5(7) . . ?
C03T C03A C04M 123.3(8) . . ?
C01U C03B C02E 120.5(6) . . ?
C01U C03B H03A 107.2 . . ?
C02E C03B H03A 107.2 . . ?
C01U C03B H03B 107.2 . . ?
C02E C03B H03B 107.2 . . ?
H03A C03B H03B 106.8 . . ?
C049 C03C C01Z 117.4(8) . . ?
C049 C03C C045 118.2(8) . . ?
C01Z C03C C045 124.4(6) . . ?
C04X C03D C01M 117.0(7) . . ?
C04X C03D C02W 119.8(7) . . ?
C01M C03D C02W 122.7(6) . . ?
C052 C03E C02I 116.8(8) . . ?
C052 C03E C03R 124.1(8) . . ?
C02I C03E C03R 119.0(6) . . ?
C01V C03G C02Q 118.8(6) . . ?
C01V C03G H03C 107.6 . . ?
C02Q C03G H03C 107.6 . . ?
C01V C03G H03D 107.6 . . ?
C02Q C03G H03D 107.6 . . ?
H03C C03G H03D 107.0 . . ?
C03K C03H C03M 115.3(7) . . ?
C03K C03H C02S 123.6(6) . . ?
C03M C03H C02S 120.8(7) . . ?
C032 C03I C04H 117.9(8) . . ?
C032 C03I C03N 123.3(7) . . ?
C04H C03I C03N 118.8(7) . . ?
C03P C03J C022 122.9(8) . . ?
C03P C03J H03J 118.5 . . ?
C022 C03J H03J 118.5 . . ?
O016 C03K C03V 117.7(7) . . ?
O016 C03K C03H 118.8(7) . . ?
C03V C03K C03H 123.5(7) . . ?
O012 C03L O010 122.4(7) . . ?
O012 C03L C04K 119.6(7) . . ?
O010 C03L C04K 118.0(7) . . ?
C04E C03M C03H 122.3(8) . . ?
C04E C03M H03M 118.8 . . ?
C03H C03M H03M 118.8 . . ?
C03I C03N C022 113.7(6) . . ?
C03I C03N H03E 108.8 . . ?
C022 C03N H03E 108.8 . . ?
C03I C03N H03F 108.8 . . ?
C022 C03N H03F 108.8 . . ?
H03E C03N H03F 107.7 . . ?
C02L C03O C035 123.1(7) . . ?
C02L C03O H03O 118.5 . . ?
C035 C03O H03O 118.5 . . ?
C03Z C03P C03J 115.8(7) . . ?
C03Z C03P C1 124.8(9) . . ?
C03J C03P C1 119.1(9) . . ?
C04C C03Q C01W 118.4(8) . . ?
C04C C03Q C03X 121.2(7) . . ?
C01W C03Q C03X 119.7(7) . . ?
C03E C03R C042 115.8(7) . . ?
C03E C03R H03G 108.3 . . ?
C042 C03R H03G 108.3 . . ?
C03E C03R H03H 108.3 . . ?
C042 C03R H03H 108.3 . . ?
H03G C03R H03H 107.4 . . ?
C02Y C03S C03U 112.5(6) . . ?
C02Y C03S H03I 109.1 . . ?
C03U C03S H03I 109.1 . . ?
C02Y C03S H03K 109.1 . . ?
C03U C03S H03K 109.1 . . ?
H03I C03S H03K 107.8 . . ?
C04O C03T C03A 116.2(7) . . ?
C04O C03T C040 124.4(7) . . ?
C03A C03T C040 119.3(7) . . ?
C03W C03U C032 118.6(7) . . ?
C03W C03U C03S 119.3(8) . . ?
C032 C03U C03S 121.9(7) . . ?
C04Y C03V C03K 115.5(8) . . ?
C04Y C03V C026 123.9(7) . . ?
C03K C03V C026 120.3(6) . . ?
C03U C03W C04J 123.8(8) . . ?
C03U C03W H03W 118.1 . . ?
C04J C03W H03W 118.1 . . ?
C02X C03X C03Q 123.1(7) . . ?
C02X C03X H03L 106.6 . . ?
C03Q C03X H03L 106.6 . . ?
C02X C03X H03N 106.6 . . ?
C03Q C03X H03N 106.6 . . ?
H03L C03X H03N 106.5 . . ?
C02X C03Y C02N 123.7(7) . . ?
C02X C03Y H03Y 118.2 . . ?
C02N C03Y H03Y 118.2 . . ?
C03P C03Z C042 125.0(8) . . ?
C03P C03Z H03Z 117.5 . . ?
C042 C03Z H03Z 117.5 . . ?
C02L C17 C54 112.4(10) . . ?
C02L C17 C16 111.7(9) . . ?
C54 C17 C16 107.1(11) . . ?
C02L C17 C4 113.0(10) . . ?
C54 C17 C4 109.2(10) . . ?
C16 C17 C4 102.7(10) . . ?
C04D C04B C034 124.1(8) . . ?
C04D C04B H04B 117.9 . . ?
C034 C04B H04B 117.9 . . ?
C03Q C04C C04L 122.2(8) . . ?
C03Q C04C H04C 118.9 . . ?
C04L C04C H04C 118.9 . . ?
C04B C04D C049 116.2(8) . . ?
C04B C04D C40 121.7(10) . . ?
C049 C04D C40 122.1(10) . . ?
C04Y C04E C03M 118.3(7) . . ?
C04Y C04E C04W 120.1(8) . . ?
C03M C04E C04W 121.2(9) . . ?
C53 C52 C51 116.3(12) . . ?
C53 C52 C021 116.2(11) . . ?
C51 C52 C021 113.8(10) . . ?
C53 C52 C50 92.8(10) . . ?
C51 C52 C50 108.1(11) . . ?
C021 C52 C50 106.7(11) . . ?
C028 C04G C04L 121.2(8) . . ?
C028 C04G H04G 119.4 . . ?
C04L C04G H04G 119.4 . . ?
C04J C04H C03I 121.6(8) . . ?
C04J C04H H04H 119.2 . . ?
C03I C04H H04H 119.2 . . ?
C05A C04I C01V 122.1(8) . . ?
C05A C04I H04I 118.9 . . ?
C01V C04I H04I 118.9 . . ?
C03W C04J C04H 116.8(7) . . ?
C03W C04J C48 123.4(10) . . ?
C04H C04J C48 119.8(9) . . ?
C03L C04K H04A 109.5 . . ?
C03L C04K H04D 109.5 . . ?
H04A C04K H04D 109.5 . . ?
C03L C04K H04E 109.5 . . ?
H04A C04K H04E 109.5 . . ?
H04D C04K H04E 109.5 . . ?
C04C C04L C04G 118.1(8) . . ?
C04C C04L C28 123.9(9) . . ?
C04G C04L C28 118.0(9) . . ?
C04Z C04M C03A 116.8(7) . . ?
C04Z C04M C04S 122.4(8) . . ?
C03A C04M C04S 120.6(7) . . ?
C03T C04O C055 123.8(8) . . ?
C03T C04O H04O 118.1 . . ?
C055 C04O H04O 118.1 . . ?
C044 C04P H04F 109.5 . . ?
C044 C04P H04J 109.5 . . ?
H04F C04P H04J 109.5 . . ?
C044 C04P H04K 109.5 . . ?
H04F C04P H04K 109.5 . . ?
H04J C04P H04K 109.5 . . ?
O015 C04Q O018 126.0(9) . . ?
O015 C04Q C10 118.6(8) . . ?
O018 C04Q C10 115.3(10) . . ?
C050 C04R C047 107.7(7) . . ?
C050 C04R C051 107.9(7) . . ?
C047 C04R C051 111.6(8) . . ?
C050 C04R C02N 111.0(7) . . ?
C047 C04R C02N 109.7(7) . . ?
C051 C04R C02N 109.0(7) . . ?
C046 C04S C04M 121.4(9) . . ?
C046 C04S H04L 107.0 . . ?
C04M C04S H04L 107.0 . . ?
C046 C04S H04M 107.0 . . ?
C04M C04S H04M 107.0 . . ?
H04L C04S H04M 106.7 . . ?
C05K C04T C05C 110.0(8) . . ?
C05K C04T C05U 110.0(10) . . ?
C05C C04T C05U 109.1(9) . . ?
C05K C04T C033 110.1(8) . . ?
C05C C04T C033 108.6(7) . . ?
C05U C04T C033 109.0(7) . . ?
C18A C1 C03P 114.3(11) . . ?
C18A C1 C3 113.4(15) . . ?
C03P C1 C3 109.1(10) . . ?
C18A C1 C2 122.1(16) . . ?
C03P C1 C2 107.3(11) . . ?
C3 C1 C2 87.1(8) . . ?
C03P C1 C16A 111.5(11) . . ?
C3 C1 C16A 139.0(11) . . ?
C03P C1 C18 101.1(10) . . ?
C3 C1 C18 88.8(10) . . ?
C16A C1 C18 88.1(15) . . ?
C039 C04V C048 115.8(7) . . ?
C039 C04V C20 122.6(8) . . ?
C048 C04V C20 121.6(8) . . ?
C05O C04W C05L 111.9(10) . . ?
C05O C04W C04E 111.0(9) . . ?
C05L C04W C04E 107.0(8) . . ?
C05O C04W C05V 111.1(10) . . ?
C05L C04W C05V 107.9(10) . . ?
C04E C04W C05V 107.7(9) . . ?
C03D C04X C05A 122.7(8) . . ?
C03D C04X H04X 118.7 . . ?
C05A C04X H04X 118.7 . . ?
C04E C04Y C03V 124.2(7) . . ?
C04E C04Y H04Y 117.9 . . ?
C03V C04Y H04Y 117.9 . . ?
C055 C04Z C04M 122.9(8) . . ?
C055 C04Z H04Z 118.6 . . ?
C04M C04Z H04Z 118.6 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C04I C05A C04X 116.9(7) . . ?
C04I C05A C11 123.9(8) . . ?
C04X C05A C11 119.1(9) . . ?
O029 C05B O03F 118.0(10) . . ?
O029 C05B C05J 125.7(11) . . ?
O03F C05B C05J 116.2(10) . . ?
C04T C05C H05A 109.5 . . ?
C04T C05C H05B 109.5 . . ?
H05A C05C H05B 109.5 . . ?
C04T C05C H05C 109.5 . . ?
H05A C05C H05C 109.5 . . ?
H05B C05C H05C 109.5 . . ?
C8 C5 C02K 114.7(12) . . ?
C8 C5 C6 116.2(13) . . ?
C02K C5 C6 115.3(12) . . ?
C8 C5 C7 100.2(14) . . ?
C02K C5 C7 106.7(12) . . ?
C6 C5 C7 100.9(13) . . ?
C13 C20 C22 119.5(10) . . ?
C13 C20 C04V 116.0(11) . . ?
C22 C20 C04V 116.6(9) . . ?
C13 C20 C46 97.3(9) . . ?
C22 C20 C46 96.2(12) . . ?
C04V C20 C46 104.9(10) . . ?
C05H C05G H05D 109.5 . . ?
C05H C05G H05E 109.5 . . ?
H05D C05G H05E 109.5 . . ?
C05H C05G H05F 109.5 . . ?
H05D C05G H05F 109.5 . . ?
H05E C05G H05F 109.5 . . ?
O C05H O037 119.9(9) . . ?
O C05H C05G 126.6(11) . . ?
O037 C05H C05G 113.5(10) . . ?
C05B C05J H05G 109.5 . . ?
C05B C05J H05H 109.5 . . ?
H05G C05J H05H 109.5 . . ?
C05B C05J H05I 109.5 . . ?
H05G C05J H05I 109.5 . . ?
H05H C05J H05I 109.5 . . ?
C04T C05K H05J 109.5 . . ?
C04T C05K H05K 109.5 . . ?
H05J C05K H05K 109.5 . . ?
C04T C05K H05L 109.5 . . ?
H05J C05K H05L 109.5 . . ?
H05K C05K H05L 109.5 . . ?
C04W C05L H05M 109.5 . . ?
C04W C05L H05N 109.5 . . ?
H05M C05L H05N 109.5 . . ?
C04W C05L H05O 109.5 . . ?
H05M C05L H05O 109.5 . . ?
H05N C05L H05O 109.5 . . ?
C45 C34 C37 107.9(13) . . ?
C45 C34 C32 106.2(12) . . ?
C37 C34 C32 111.1(11) . . ?
C45 C34 C055 111.1(10) . . ?
C37 C34 C055 114.3(10) . . ?
C32 C34 C055 106.0(11) . . ?
C04W C05O H05P 109.5 . . ?
C04W C05O H05Q 109.5 . . ?
H05P C05O H05Q 109.5 . . ?
C04W C05O H05R 109.5 . . ?
H05P C05O H05R 109.5 . . ?
H05Q C05O H05R 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C054 C05Q H05S 109.5 . . ?
C054 C05Q H05T 109.5 . . ?
H05S C05Q H05T 109.5 . . ?
C054 C05Q H05U 109.5 . . ?
H05S C05Q H05U 109.5 . . ?
H05T C05Q H05U 109.5 . . ?
C29 C40 C06A 118.4(11) . . ?
C29 C40 C04D 112.9(11) . . ?
C06A C40 C04D 114.6(11) . . ?
C29 C40 C43 103.1(13) . . ?
C06A C40 C43 101.6(12) . . ?
C04D C40 C43 103.5(10) . . ?
C23 C05S H05V 109.5 . . ?
C23 C05S H05W 109.5 . . ?
H05V C05S H05W 109.5 . . ?
C23 C05S H05X 109.5 . . ?
H05V C05S H05X 109.5 . . ?
H05W C05S H05X 109.5 . . ?
C04T C05U H05Y 109.5 . . ?
C04T C05U H 109.5 . . ?
H05Y C05U H 109.5 . . ?
C04T C05U HA 109.5 . . ?
H05Y C05U HA 109.5 . . ?
H C05U HA 109.5 . . ?
C04W C05V H05Z 109.5 . . ?
C04W C05V HB 109.5 . . ?
H05Z C05V HB 109.5 . . ?
C04W C05V HC 109.5 . . ?
H05Z C05V HC 109.5 . . ?
HB C05V HC 109.5 . . ?
C17 C4 H4A 109.5 . . ?
C17 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C17 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C36 C48 C47 112.9(12) . . ?
C36 C48 C04J 108.7(12) . . ?
C47 C48 C04J 115.2(11) . . ?
C36 C48 C38 116.3(15) . . ?
C47 C48 C38 100.1(13) . . ?
C04J C48 C38 103.3(10) . . ?
C40 C06A H06A 109.5 . . ?
C40 C06A H06B 109.5 . . ?
H06A C06A H06B 109.5 . . ?
C40 C06A H06C 109.5 . . ?
H06A C06A H06C 109.5 . . ?
H06B C06A H06C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C46 H46A 109.7 . . ?
C20 C46 H46B 109.0 . . ?
H46A C46 H46B 109.5 . . ?
C20 C46 H46C 109.7 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C11 C49 H49A 109.5 . . ?
C11 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C11 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C04Q C10 H10A 109.5 . . ?
C04Q C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C04Q C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C11 C49 105.2(12) . . ?
C21 C11 C30 111.3(13) . . ?
C49 C11 C30 115.9(14) . . ?
C21 C11 C05A 102.6(12) . . ?
C49 C11 C05A 110.3(10) . . ?
C30 C11 C05A 110.5(10) . . ?
O0E C12 O0E 127.4(11) . 2_655 ?
O0E C12 C01D 116.3(5) . . ?
O0E C12 C01D 116.3(5) 2_655 . ?
O0E C12 Na0A 63.7(5) . . ?
O0E C12 Na0A 63.7(5) 2_655 . ?
C01D C12 Na0A 180.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C052 C19 C31 117.2(9) . . ?
C052 C19 C25 121.2(12) . . ?
C31 C19 C25 120.9(12) . . ?
C52 C50 H50A 109.5 . . ?
C52 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C52 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C039 C020 C01I 117.3(7) . . ?
C039 C020 C02B 123.4(6) . . ?
C01I C020 C02B 119.2(6) . . ?
C02R C021 C01Y 117.0(6) . . ?
C02R C021 C52 122.2(8) . . ?
C01Y C021 C52 120.7(8) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C02J C022 C03J 117.8(7) . . ?
C02J C022 C03N 120.8(6) . . ?
C03J C022 C03N 121.4(8) . . ?
O057 C23 O01A 120.4(12) . . ?
O057 C23 C05S 126.0(11) . . ?
O01A C23 C05S 113.6(11) . . ?
C041 C023 C01O 117.3(7) . . ?
C041 C023 C040 118.0(7) . . ?
C01O C023 C040 124.6(7) . . ?
O00R C024 C035 118.4(6) . . ?
O00R C024 C01U 119.0(6) . . ?
C035 C024 C01U 122.5(7) . . ?
C44 C25 C39 107.8(12) . . ?
C44 C25 C14 122.7(17) . . ?
C39 C25 C14 94.4(10) . . ?
C44 C25 C19 114.5(14) . . ?
C39 C25 C19 115.0(13) . . ?
C14 C25 C19 101.2(14) . . ?
C01L C026 C03V 117.9(7) . . ?
C01L C026 H02L 107.8 . . ?
C03V C026 H02L 107.8 . . ?
C01L C026 H02M 107.8 . . ?
C03V C026 H02M 107.8 . . ?
H02L C026 H02M 107.2 . . ?
C34 C45 H45A 109.5 . . ?
C34 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C34 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O00U C027 C02X 122.1(6) . . ?
O00U C027 C01L 115.6(7) . . ?
C02X C027 C01L 122.3(6) . . ?
C33 C27 H27A 109.5 . . ?
C33 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C33 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C04G C028 C01W 118.8(7) . . ?
C04G C028 C02P 120.9(7) . . ?
C01W C028 C02P 120.1(7) . . ?
C9A C28 C41A 103(2) . . ?
C9A C28 C066 120.7(16) . . ?
C41A C28 C066 89.4(18) . . ?
C41 C28 C066 125.5(17) . . ?
C9A C28 C04L 123.2(14) . . ?
C41A C28 C04L 102.7(16) . . ?
C41 C28 C04L 113.0(16) . . ?
C066 C28 C04L 109.1(11) . . ?
C41 C28 C9 109.0(16) . . ?
C066 C28 C9 92.8(12) . . ?
C04L C28 C9 103.3(11) . . ?
C40 C29 H29A 109.5 . . ?
C40 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C40 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C02Y C030 C02G 120.4(7) . . ?
C02Y C030 H030 119.8 . . ?
C02G C030 H030 119.8 . . ?
C11 C30 H30A 109.5 . . ?
C11 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C11 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C046 C31 C19 120.9(9) . . ?
C046 C31 H31 119.5 . . ?
C19 C31 H31 119.5 . . ?
C02Q C031 C033 121.9(7) . . ?
C02Q C031 H031 119.1 . . ?
C033 C031 H031 119.1 . . ?
C03U C032 O00T 122.4(6) . . ?
C03U C032 C03I 121.2(7) . . ?
O00T C032 C03I 116.4(7) . . ?
C01P C033 C031 118.3(6) . . ?
C01P C033 C04T 122.4(7) . . ?
C031 C033 C04T 118.9(7) . . ?
O1 C33 O3 121.4(19) . . ?
O1 C33 C27 134(2) . . ?
O3 C33 C27 104(2) . . ?
C01Z C034 C04B 117.4(8) . . ?
C01Z C034 C02S 122.6(7) . . ?
C04B C034 C02S 119.9(8) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C024 C035 C03O 117.4(7) . . ?
C024 C035 C045 118.0(7) . . ?
C03O C035 C045 124.5(7) . . ?
C34 C32 H32A 109.5 . . ?
C34 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C34 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C02F C036 C02G 122.9(7) . . ?
C02F C036 H036 118.5 . . ?
C02G C036 H036 118.5 . . ?
C02K C038 C02D 124.5(8) . . ?
C02K C038 H038 117.8 . . ?
C02D C038 H038 117.8 . . ?
C020 C039 C04V 124.0(7) . . ?
C020 C039 H039 118.0 . . ?
C04V C039 H039 118.0 . . ?
C03T C040 C023 115.1(7) . . ?
C03T C040 H04N 108.5 . . ?
C023 C040 H04N 108.5 . . ?
C03T C040 H04P 108.5 . . ?
C023 C040 H04P 108.5 . . ?
H04N C040 H04P 107.5 . . ?
C023 C041 C02O 125.1(7) . . ?
C023 C041 H041 117.4 . . ?
C02O C041 H041 117.4 . . ?
C03Z C042 C02J 116.9(8) . . ?
C03Z C042 C03R 122.4(7) . . ?
C02J C042 C03R 120.6(6) . . ?
C35 C043 C02G 121.7(15) . . ?
C35 C043 C42 122.1(16) . . ?
C02G C043 C42 112.4(9) . . ?
C02G C043 C24 108.0(9) . . ?
C42 C043 C24 93.8(11) . . ?
C02G C043 C15 110.3(10) . . ?
C42 C043 C15 127.6(12) . . ?
C24 C043 C15 100.4(13) . . ?
C35 C043 C26 102.9(19) . . ?
C02G C043 C26 102.7(9) . . ?
C42 C043 C26 82.8(11) . . ?
C04P C044 C02O 110.6(7) . . ?
C04P C044 C059 107.1(8) . . ?
C02O C044 C059 110.8(7) . . ?
C04P C044 C053 109.4(7) . . ?
C02O C044 C053 113.1(7) . . ?
C059 C044 C053 105.5(8) . . ?
C035 C045 C03C 113.5(6) . . ?
C035 C045 H04Q 108.9 . . ?
C03C C045 H04Q 108.9 . . ?
C035 C045 H04R 108.9 . . ?
C03C C045 H04R 108.9 . . ?
H04Q C045 H04R 107.7 . . ?
C31 C046 C02I 117.5(9) . . ?
C31 C046 C04S 117.9(9) . . ?
C02I C046 C04S 124.3(7) . . ?
C04R C047 H04S 109.5 . . ?
C04R C047 H04T 109.5 . . ?
H04S C047 H04T 109.5 . . ?
C04R C047 H04U 109.5 . . ?
H04S C047 H04U 109.5 . . ?
H04T C047 H04U 109.5 . . ?
C02E C048 C04V 123.1(7) . . ?
C02E C048 H048 118.4 . . ?
C04V C048 H048 118.4 . . ?
C03C C049 C04D 123.9(8) . . ?
C03C C049 H049 118.1 . . ?
C04D C049 H049 118.1 . . ?
C04R C050 H05 109.5 . . ?
C04R C050 HD 109.5 . . ?
H05 C050 HD 109.5 . . ?
C04R C050 HE 109.5 . . ?
H05 C050 HE 109.5 . . ?
HD C050 HE 109.5 . . ?
C04R C051 H1 109.5 . . ?
C04R C051 HF 109.5 . . ?
H1 C051 HF 109.5 . . ?
C04R C051 HG 109.5 . . ?
H1 C051 HG 109.5 . . ?
HF C051 HG 109.5 . . ?
C19 C052 C03E 124.1(10) . . ?
C19 C052 H052 118.0 . . ?
C03E C052 H052 118.0 . . ?
C044 C053 H2 109.5 . . ?
C044 C053 HH 109.5 . . ?
H2 C053 HH 109.5 . . ?
C044 C053 HI 109.5 . . ?
H2 C053 HI 109.5 . . ?
HH C053 HI 109.5 . . ?
O011 C054 O02A 122.8(11) . . ?
O011 C054 C05Q 116.0(10) . . ?
O02A C054 C05Q 121.2(12) . . ?
C04Z C055 C04O 116.8(8) . . ?
C04Z C055 C34 121.8(9) . . ?
C04O C055 C34 121.2(9) . . ?
O01X C058 O017 125.8(11) . . ?
O01X C058 C065 120.5(12) . . ?
O017 C058 C065 113.7(11) . . ?
C044 C059 H3 109.5 . . ?
C044 C059 HJ 109.5 . . ?
H3 C059 HJ 109.5 . . ?
C044 C059 HK 109.5 . . ?
H3 C059 HK 109.5 . . ?
HJ C059 HK 109.5 . . ?
C043 C42 H42A 109.5 . . ?
C043 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C043 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C20 C13 H13A 108.4 . . ?
C20 C13 H13B 109.8 . . ?
H13A C13 H13B 109.5 . . ?
C20 C13 H13C 110.3 . . ?
H13A C13 H13C 109.4 . . ?
H13B C13 H13C 109.5 . . ?
C17 C54 H54A 109.5 . . ?
C17 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C17 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C058 C065 H06D 109.5 . . ?
C058 C065 H06E 109.5 . . ?
H06D C065 H06E 109.5 . . ?
C058 C065 H06F 109.5 . . ?
H06D C065 H06F 109.5 . . ?
H06E C065 H06F 109.5 . . ?
C28 C066 H06G 109.5 . . ?
C28 C066 H06H 109.5 . . ?
H06G C066 H06H 109.5 . . ?
C28 C066 H06I 109.5 . . ?
H06G C066 H06I 109.5 . . ?
H06H C066 H06I 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C48 C36 H36A 109.5 . . ?
C48 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C48 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C48 C38 H38A 109.5 . . ?
C48 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C48 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C9A H9AA 109.5 . . ?
C28 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C28 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C043 C15 H15A 109.5 . . ?
C043 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C043 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16A H16D 109.5 . . ?
C1 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C1 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C043 C24 H24A 109.5 . . ?
C043 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C043 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C41A H41A 109.5 . . ?
C28 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C28 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C043 C35 H35A 106.9 . . ?
C043 C35 H35B 109.6 . . ?
H35A C35 H35B 109.5 . . ?
C043 C35 H35C 111.9 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.5 . . ?
C043 C26 H26A 109.5 . . ?
C043 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C043 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C9 H9A 109.5 . . ?
C28 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C28 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C18A H18D 109.5 . . ?
C1 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C1 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C28 C41 H41D 109.5 . . ?
C28 C41 H41E 109.5 . . ?
H41D C41 H41E 109.5 . . ?
C28 C41 H41F 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
O05X C05Y O06B 122.3(19) . . ?
O05X C05Y C06C 120.5(17) . . ?
O06B C05Y C06C 117.2(16) . . ?
C05Y C06C H06J 109.5 . . ?
C05Y C06C H06K 109.5 . . ?
H06J C06C H06K 109.5 . . ?
C05Y C06C H06L 109.5 . . ?
H06J C06C H06L 109.5 . . ?
H06K C06C H06L 109.5 . . ?
C25 C39 H39A 105.6 . . ?
C25 C39 H39B 108.7 . . ?
H39A C39 H39B 109.5 . . ?
C25 C39 H39C 114.0 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C14 H14A 109.5 . . ?
C25 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C25 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C44 H44A 115.9 . . ?
C25 C44 H44B 111.3 . . ?
H44A C44 H44B 109.4 . . ?
C25 C44 H44C 100.9 . . ?
H44A C44 H44C 109.4 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O00X Ti06 O00I Ti08 -48.8(5) . . . . ?
O00Z Ti06 O00I Ti08 48.0(5) . . . . ?
O00Q Ti06 O00I Ti08 135.0(5) . . . . ?
O00J Ti06 O00I Ti08 -159.5(4) . . . . ?
O00H Ti06 O00I Ti08 -138.1(5) . . . . ?
Ti04 Ti06 O00I Ti08 -151.4(6) . . . . ?
O00X Ti06 O00I Ti04 102.6(2) . . . . ?
O00Z Ti06 O00I Ti04 -160.6(2) . . . . ?
O00Q Ti06 O00I Ti04 -73.6(2) . . . . ?
O00J Ti06 O00I Ti04 -8.1(6) . . . . ?
O00H Ti06 O00I Ti04 13.26(19) . . . . ?
O00R Ti01 O00K C01I 25.9(6) . . . . ?
O0C Ti01 O00K C01I -77.2(6) . . . . ?
O00P Ti01 O00K C01I -170.0(6) . . . . ?
O00G Ti01 O00K C01I 113.9(6) . . . . ?
Ti05 Ti01 O00K C01I -95.1(6) . . . . ?
O00W Ti03 O00L C01M 23.1(7) . . . . ?
O00O Ti03 O00L C01M -84.7(7) . . . . ?
O0E Ti03 O00L C01M -171.4(7) . . . . ?
O09 Ti03 O00L C01M 112.1(7) . . . . ?
Ti08 Ti03 O00L C01M -84.3(7) . . . . ?
O00U Ti02 O00M C01W 94.3(7) . . . . ?
O00S Ti02 O00M C01W -161.6(6) . . . . ?
O0D Ti02 O00M C01W -86.2(7) . . . . ?
O00V Ti02 O00M C01W 3.2(11) . . . . ?
O00F Ti02 O00M C01W -0.5(7) . . . . ?
Ti07 Ti02 O00M C01W -122.5(6) . . . . ?
O00W Ti03 O00O Ti04 -71.4(5) . . . . ?
O00L Ti03 O00O Ti04 26.0(5) . . . . ?
O0E Ti03 O00O Ti04 115.6(5) . . . . ?
O09 Ti03 O00O Ti04 163.6(4) . . . . ?
O00T Ti03 O00O Ti04 -154.1(5) . . . . ?
Ti08 Ti03 O00O Ti04 -153.6(6) . . . . ?
O00W Ti03 O00O Ti08 82.3(2) . . . . ?
O00L Ti03 O00O Ti08 179.6(2) . . . . ?
O0E Ti03 O00O Ti08 -90.7(2) . . . . ?
O09 Ti03 O00O Ti08 -42.8(6) . . . . ?
O00T Ti03 O00O Ti08 -0.52(19) . . . . ?
O00K Ti01 O00R C024 94.3(6) . . . . ?
O0C Ti01 O00R C024 -160.4(6) . . . . ?
O00P Ti01 O00R C024 1.7(11) . . . . ?
O00G Ti01 O00R C024 -3.4(6) . . . . ?
O00N Ti01 O00R C024 -85.7(6) . . . . ?
Ti05 Ti01 O00R C024 -121.2(6) . . . . ?
O00M Ti02 O00S Ti05 -69.5(6) . . . . ?
O00U Ti02 O00S Ti05 27.9(6) . . . . ?
O0D Ti02 O00S Ti05 -154.3(6) . . . . ?
O00V Ti02 O00S Ti05 114.5(5) . . . . ?
O00F Ti02 O00S Ti05 164.3(4) . . . . ?
Ti07 Ti02 O00S Ti05 -156.3(7) . . . . ?
O00M Ti02 O00S Ti07 86.8(2) . . . . ?
O00U Ti02 O00S Ti07 -175.9(2) . . . . ?
O0D Ti02 O00S Ti07 2.0(2) . . . . ?
O00V Ti02 O00S Ti07 -89.2(2) . . . . ?
O00F Ti02 O00S Ti07 -39.4(6) . . . . ?
O00M Ti02 O00U C027 17.8(7) . . . . ?
O00S Ti02 O00U C027 -89.6(7) . . . . ?
O00V Ti02 O00U C027 -177.4(7) . . . . ?
O00F Ti02 O00U C027 106.6(7) . . . . ?
Ti07 Ti02 O00U C027 -93.6(7) . . . . ?
O00L Ti03 O00W C02M 92.1(7) . . . . ?
O00O Ti03 O00W C02M -164.1(7) . . . . ?
O0E Ti03 O00W C02M -12.2(12) . . . . ?
O09 Ti03 O00W C02M -4.5(7) . . . . ?
O00T Ti03 O00W C02M -90.2(7) . . . . ?
Ti08 Ti03 O00W C02M -126.5(7) . . . . ?
O00Z Ti06 O00X C03A 93.0(7) . . . . ?
O00I Ti06 O00X C03A -161.8(7) . . . . ?
O00Q Ti06 O00X C03A 4.3(12) . . . . ?
O00J Ti06 O00X C03A -3.3(7) . . . . ?
O00H Ti06 O00X C03A -85.9(7) . . . . ?
Ti04 Ti06 O00X C03A -122.3(7) . . . . ?
O1 Ti08 O00Y C02J 23.2(8) . . . . ?
O00I Ti08 O00Y C02J 130.6(8) . . . . ?
O00T Ti08 O00Y C02J -74.3(8) . . . . ?
O00O Ti08 O00Y C02J -149.3(8) . . . . ?
O012 Ti08 O00Y C02J 20.2(14) . . . . ?
Ti04 Ti08 O00Y C02J 168.6(7) . . . . ?
Ti03 Ti08 O00Y C02J -113.3(8) . . . . ?
O00X Ti06 O00Z C02I 26.3(7) . . . . ?
O00I Ti06 O00Z C02I -76.8(6) . . . . ?
O00Q Ti06 O00Z C02I -170.0(6) . . . . ?
O00J Ti06 O00Z C02I 113.7(6) . . . . ?
Ti04 Ti06 O00Z C02I -95.4(6) . . . . ?
O00O Ti04 O013 C01N -111.1(9) . . . . ?
O011 Ti04 O013 C01N -19.6(9) . . . . ?
O010 Ti04 O013 C01N 165.6(9) . . . . ?
O00H Ti04 O013 C01N 79.6(9) . . . . ?
O00I Ti04 O013 C01N 36.2(15) . . . . ?
Ti08 Ti04 O013 C01N -118.9(8) . . . . ?
Ti06 Ti04 O013 C01N 59.9(10) . . . . ?
O0C Ti07 O014 C01G 130.2(8) . . . . ?
O01A Ti07 O014 C01G 24.2(8) . . . . ?
O0D Ti07 O014 C01G -73.9(8) . . . . ?
O00S Ti07 O014 C01G -148.2(8) . . . . ?
O018 Ti07 O014 C01G 18.7(13) . . . . ?
Ti05 Ti07 O014 C01G 168.8(7) . . . . ?
Ti02 Ti07 O014 C01G -111.9(8) . . . . ?
O00S Ti05 O016 C03K -110.9(9) . . . . ?
O017 Ti05 O016 C03K -20.1(9) . . . . ?
O00N Ti05 O016 C03K 78.9(9) . . . . ?
O015 Ti05 O016 C03K 164.8(9) . . . . ?
O0C Ti05 O016 C03K 30.8(17) . . . . ?
Ti07 Ti05 O016 C03K -116.4(9) . . . . ?
Ti01 Ti05 O016 C03K 57.7(10) . . . . ?
Ti02 O00F C01B O00F -175.6(3) . . . 2_655 ?
Ti02 O00F C01B C01K 4.4(3) . . . . ?
Ti06 O00Q C01C O00P -179.0(5) . . . . ?
Ti06 O00Q C01C C01E 2.2(7) . . . . ?
Ti01 O00P C01C O00Q -177.8(5) . . . . ?
Ti01 O00P C01C C01E 1.0(7) . . . . ?
Ti03 O09 C01D O09 -178.1(3) . . . 2_655 ?
Ti03 O09 C01D C12 1.9(3) . . . . ?
Ti06 O00J C01E O00G 179.9(5) . . . . ?
Ti06 O00J C01E C01C 1.1(7) . . . . ?
Ti01 O00G C01E O00J -179.5(5) . . . . ?
Ti01 O00G C01E C01C -0.7(7) . . . . ?
O00Q C01C C01E O00J -2.3(8) . . . . ?
O00P C01C C01E O00J 178.8(5) . . . . ?
O00Q C01C C01E O00G 178.7(5) . . . . ?
O00P C01C C01E O00G -0.2(8) . . . . ?
Ti07 O014 C01G C01H 85.0(10) . . . . ?
Ti07 O014 C01G C01T -100.5(9) . . . . ?
O014 C01G C01H C02R 177.5(6) . . . . ?
C01T C01G C01H C02R 3.2(11) . . . . ?
O014 C01G C01H C01R -3.3(11) . . . . ?
C01T C01G C01H C01R -177.7(7) . . . . ?
Ti01 O00K C01I C020 112.0(6) . . . . ?
Ti01 O00K C01I C02E -68.0(9) . . . . ?
Ti02 O00V C01K O00V 175.5(3) . . . 2_655 ?
Na0B O00V C01K O00V -0.003(3) . . . 2_655 ?
Ti02 O00V C01K C01B -4.5(3) . . . . ?
Na0B O00V C01K C01B 180.000(1) . . . . ?
Ti02 O00V C01K Na0B 175.5(3) . . . . ?
O00F C01B C01K O00V -179.9(3) . . . 2_655 ?
O00F C01B C01K O00V 0.1(3) 2_655 . . 2_655 ?
O00F C01B C01K O00V 0.1(3) . . . . ?
O00F C01B C01K O00V -179.9(3) 2_655 . . . ?
Ti03 O00L C01M C01V 121.3(7) . . . . ?
Ti03 O00L C01M C03D -60.7(10) . . . . ?
C01P C01F C01N C02Q 8.2(10) . . . . ?
C02U C01F C01N C02Q -166.2(7) . . . . ?
C01P C01F C01N O013 -175.0(6) . . . . ?
C02U C01F C01N O013 10.6(10) . . . . ?
Ti04 O013 C01N C01F -62.8(12) . . . . ?
Ti04 O013 C01N C02Q 114.2(9) . . . . ?
Ti04 O00H C01O C02C -75.7(8) . . . . ?
Ti06 O00H C01O C02C 111.7(6) . . . . ?
Ti04 O00H C01O C023 107.0(7) . . . . ?
Ti06 O00H C01O C023 -65.6(9) . . . . ?
C01N C01F C01P C033 -1.7(10) . . . . ?
C02U C01F C01P C033 172.9(7) . . . . ?
C01G C01H C01R C01J -87.4(8) . . . . ?
C02R C01H C01R C01J 91.7(8) . . . . ?
C01S C01J C01R C01H 96.0(7) . . . . ?
C02V C01J C01R C01H -82.1(8) . . . . ?
C02V C01J C01S C02D 0.4(10) . . . . ?
C01R C01J C01S C02D -177.8(6) . . . . ?
C02V C01J C01S O0D -179.4(6) . . . . ?
C01R C01J C01S O0D 2.4(9) . . . . ?
Ti07 O0D C01S C02D 97.7(7) . . . . ?
Ti02 O0D C01S C02D -77.1(8) . . . . ?
Ti07 O0D C01S C01J -82.5(7) . . . . ?
Ti02 O0D C01S C01J 102.7(6) . . . . ?
C01H C01G C01T C01Y -3.7(11) . . . . ?
O014 C01G C01T C01Y -178.0(6) . . . . ?
C01H C01G C01T C02B 171.9(7) . . . . ?
O014 C01G C01T C02B -2.4(10) . . . . ?
O00L C01M C01V C04I -174.6(7) . . . . ?
C03D C01M C01V C04I 7.4(12) . . . . ?
O00L C01M C01V C03G 9.4(11) . . . . ?
C03D C01M C01V C03G -168.5(7) . . . . ?
Ti02 O00M C01W C028 100.0(8) . . . . ?
Ti02 O00M C01W C03Q -78.6(9) . . . . ?
C01G C01T C01Y C021 0.9(11) . . . . ?
C02B C01T C01Y C021 -174.6(7) . . . . ?
Ti05 O00N C01Z C034 -73.7(8) . . . . ?
Ti01 O00N C01Z C034 110.5(7) . . . . ?
Ti05 O00N C01Z C03C 108.6(7) . . . . ?
Ti01 O00N C01Z C03C -67.2(9) . . . . ?
C01Y C01T C02B C020 -83.7(9) . . . . ?
C01G C01T C02B C020 101.0(8) . . . . ?
O00H C01O C02C C02H -177.7(6) . . . . ?
C023 C01O C02C C02H -0.4(10) . . . . ?
O00H C01O C02C C02U 4.1(10) . . . . ?
C023 C01O C02C C02U -178.7(7) . . . . ?
C01J C01S C02D C038 -0.2(10) . . . . ?
O0D C01S C02D C038 179.5(6) . . . . ?
C01J C01S C02D C02P 178.1(6) . . . . ?
O0D C01S C02D C02P -2.1(10) . . . . ?
O00K C01I C02E C048 174.9(7) . . . . ?
C020 C01I C02E C048 -5.1(12) . . . . ?
O00K C01I C02E C03B -10.3(11) . . . . ?
C020 C01I C02E C03B 169.7(7) . . . . ?
C01O C02C C02H C02O 1.5(11) . . . . ?
C02U C02C C02H C02O 179.8(7) . . . . ?
Ti06 O00Z C02I C046 -70.0(10) . . . . ?
Ti06 O00Z C02I C03E 111.4(7) . . . . ?
Ti08 O00Y C02J C022 84.1(10) . . . . ?
Ti08 O00Y C02J C042 -100.3(8) . . . . ?
Ti03 O00W C02M C02F -77.4(9) . . . . ?
Ti03 O00W C02M C02Y 101.5(9) . . . . ?
C036 C02F C02M O00W -178.1(6) . . . . ?
C02W C02F C02M O00W 11.7(10) . . . . ?
C036 C02F C02M C02Y 3.1(11) . . . . ?
C02W C02F C02M C02Y -167.2(7) . . . . ?
C02C C02H C02O C041 -1.4(11) . . . . ?
C02C C02H C02O C044 176.2(7) . . . . ?
C01S C02D C02P C028 95.7(9) . . . . ?
C038 C02D C02P C028 -85.9(9) . . . . ?
C01F C01N C02Q C031 -8.0(11) . . . . ?
O013 C01N C02Q C031 175.1(6) . . . . ?
C01F C01N C02Q C03G 166.9(7) . . . . ?
O013 C01N C02Q C03G -9.9(10) . . . . ?
C01G C01H C02R C021 0.2(11) . . . . ?
C01R C01H C02R C021 -178.9(7) . . . . ?
C03Y C02N C02T C01L -2.3(12) . . . . ?
C04R C02N C02T C01L -177.0(7) . . . . ?
C027 C01L C02T C02N 1.2(11) . . . . ?
C026 C01L C02T C02N 174.0(8) . . . . ?
C01O C02C C02U C01F 99.7(8) . . . . ?
C02H C02C C02U C01F -78.6(8) . . . . ?
C01N C01F C02U C02C -72.0(9) . . . . ?
C01P C01F C02U C02C 113.7(7) . . . . ?
C038 C02K C02V C01J -0.6(12) . . . . ?
C5 C02K C02V C01J -178.1(11) . . . . ?
C01S C01J C02V C02K 0.1(11) . . . . ?
C01R C01J C02V C02K 178.3(7) . . . . ?
C036 C02F C02W C03D 127.7(8) . . . . ?
C02M C02F C02W C03D -62.3(10) . . . . ?
O00W C02M C02Y C030 178.7(6) . . . . ?
C02F C02M C02Y C030 -2.4(11) . . . . ?
O00W C02M C02Y C03S -5.6(10) . . . . ?
C02F C02M C02Y C03S 173.3(7) . . . . ?
C024 C01U C02Z C02L -0.3(12) . . . . ?
C03B C01U C02Z C02L 172.9(7) . . . . ?
C03O C02L C02Z C01U -2.0(12) . . . . ?
C17 C02L C02Z C01U -179.0(9) . . . . ?
Ti06 O00X C03A C03T 99.9(9) . . . . ?
Ti06 O00X C03A C04M -77.2(10) . . . . ?
C02Z C01U C03B C02E 133.6(7) . . . . ?
C024 C01U C03B C02E -53.6(10) . . . . ?
C048 C02E C03B C01U -86.3(9) . . . . ?
C01I C02E C03B C01U 99.0(9) . . . . ?
C034 C01Z C03C C049 -0.6(11) . . . . ?
O00N C01Z C03C C049 177.1(6) . . . . ?
C034 C01Z C03C C045 179.6(7) . . . . ?
O00N C01Z C03C C045 -2.7(11) . . . . ?
C01V C01M C03D C04X -6.6(12) . . . . ?
O00L C01M C03D C04X 175.5(7) . . . . ?
C01V C01M C03D C02W 164.9(7) . . . . ?
O00L C01M C03D C02W -13.0(12) . . . . ?
C02F C02W C03D C04X -88.4(10) . . . . ?
C02F C02W C03D C01M 100.4(9) . . . . ?
O00Z C02I C03E C052 -177.7(8) . . . . ?
C046 C02I C03E C052 3.7(13) . . . . ?
O00Z C02I C03E C03R 6.3(11) . . . . ?
C046 C02I C03E C03R -172.3(8) . . . . ?
C01M C01V C03G C02Q -144.9(7) . . . . ?
C04I C01V C03G C02Q 39.1(10) . . . . ?
C01N C02Q C03G C01V 79.9(8) . . . . ?
C031 C02Q C03G C01V -105.3(8) . . . . ?
C034 C02S C03H C03K -74.1(10) . . . . ?
C034 C02S C03H C03M 112.0(9) . . . . ?
Ti05 O016 C03K C03V 115.3(9) . . . . ?
Ti05 O016 C03K C03H -64.1(12) . . . . ?
C03M C03H C03K O016 -170.9(7) . . . . ?
C02S C03H C03K O016 14.8(12) . . . . ?
C03M C03H C03K C03V 9.7(12) . . . . ?
C02S C03H C03K C03V -164.5(8) . . . . ?
Ti08 O012 C03L O010 -18.9(11) . . . . ?
Ti08 O012 C03L C04K 160.5(6) . . . . ?
Ti04 O010 C03L O012 6.4(11) . . . . ?
Ti04 O010 C03L C04K -173.1(6) . . . . ?
C03K C03H C03M C04E -1.7(12) . . . . ?
C02S C03H C03M C04E 172.7(8) . . . . ?
C032 C03I C03N C022 95.2(8) . . . . ?
C04H C03I C03N C022 -83.7(9) . . . . ?
C02Z C02L C03O C035 2.1(12) . . . . ?
C17 C02L C03O C035 178.9(9) . . . . ?
C022 C03J C03P C03Z -4.6(13) . . . . ?
C022 C03J C03P C1 -179.1(9) . . . . ?
O00M C01W C03Q C04C -175.0(7) . . . . ?
C028 C01W C03Q C04C 6.4(11) . . . . ?
O00M C01W C03Q C03X 14.2(10) . . . . ?
C028 C01W C03Q C03X -164.4(7) . . . . ?
C052 C03E C03R C042 36.5(12) . . . . ?
C02I C03E C03R C042 -147.8(7) . . . . ?
C030 C02Y C03S C03U 94.3(9) . . . . ?
C02M C02Y C03S C03U -81.4(9) . . . . ?
O00X C03A C03T C04O 178.5(7) . . . . ?
C04M C03A C03T C04O -4.5(13) . . . . ?
O00X C03A C03T C040 -5.5(11) . . . . ?
C04M C03A C03T C040 171.5(8) . . . . ?
C02Y C03S C03U C03W -86.9(9) . . . . ?
C02Y C03S C03U C032 97.3(9) . . . . ?
O016 C03K C03V C04Y 169.9(7) . . . . ?
C03H C03K C03V C04Y -10.8(12) . . . . ?
O016 C03K C03V C026 -16.6(11) . . . . ?
C03H C03K C03V C026 162.7(7) . . . . ?
C032 C03U C03W C04J -0.6(13) . . . . ?
C03S C03U C03W C04J -176.6(8) . . . . ?
C027 C02X C03X C03Q 96.5(10) . . . . ?
C03Y C02X C03X C03Q -93.1(9) . . . . ?
C04C C03Q C03X C02X 124.4(9) . . . . ?
C01W C03Q C03X C02X -65.0(10) . . . . ?
C027 C02X C03Y C02N 0.6(11) . . . . ?
C03X C02X C03Y C02N -170.3(7) . . . . ?
C02T C02N C03Y C02X 1.5(12) . . . . ?
C04R C02N C03Y C02X 176.3(7) . . . . ?
C03J C03P C03Z C042 5.7(13) . . . . ?
C1 C03P C03Z C042 179.8(9) . . . . ?
C03O C02L C17 C54 -125.7(11) . . . . ?
C02Z C02L C17 C54 51.0(14) . . . . ?
C03O C02L C17 C16 113.8(11) . . . . ?
C02Z C02L C17 C16 -69.5(14) . . . . ?
C03O C02L C17 C4 -1.4(16) . . . . ?
C02Z C02L C17 C4 175.2(9) . . . . ?
C01W C03Q C04C C04L -2.7(14) . . . . ?
C03X C03Q C04C C04L 168.0(9) . . . . ?
C034 C04B C04D C049 -3.7(13) . . . . ?
C034 C04B C04D C40 176.9(9) . . . . ?
C03H C03M C04E C04Y -4.6(13) . . . . ?
C03H C03M C04E C04W -177.9(9) . . . . ?
C032 C03I C04H C04J -1.3(12) . . . . ?
C03N C03I C04H C04J 177.7(8) . . . . ?
C01M C01V C04I C05A -2.2(14) . . . . ?
C03G C01V C04I C05A 173.9(9) . . . . ?
C03U C03W C04J C04H 1.6(13) . . . . ?
C03U C03W C04J C48 -178.9(11) . . . . ?
C03I C04H C04J C03W -0.6(13) . . . . ?
C03I C04H C04J C48 179.8(10) . . . . ?
C03Q C04C C04L C04G -1.6(16) . . . . ?
C03Q C04C C04L C28 176.6(11) . . . . ?
C028 C04G C04L C04C 2.5(15) . . . . ?
C028 C04G C04L C28 -175.9(10) . . . . ?
O00X C03A C04M C04Z -177.5(8) . . . . ?
C03T C03A C04M C04Z 5.6(13) . . . . ?
O00X C03A C04M C04S 7.7(13) . . . . ?
C03T C03A C04M C04S -169.2(8) . . . . ?
C03A C03T C04O C055 0.9(14) . . . . ?
C040 C03T C04O C055 -174.9(9) . . . . ?
Ti05 O015 C04Q O018 0.7(13) . . . . ?
Ti05 O015 C04Q C10 -175.5(6) . . . . ?
Ti07 O018 C04Q O015 -13.8(13) . . . . ?
Ti07 O018 C04Q C10 162.6(6) . . . . ?
C02T C02N C04R C050 -6.9(12) . . . . ?
C03Y C02N C04R C050 178.4(8) . . . . ?
C02T C02N C04R C047 -125.8(9) . . . . ?
C03Y C02N C04R C047 59.6(10) . . . . ?
C02T C02N C04R C051 111.7(9) . . . . ?
C03Y C02N C04R C051 -62.9(10) . . . . ?
C04Z C04M C04S C046 129.2(9) . . . . ?
C03A C04M C04S C046 -56.3(12) . . . . ?
C03Z C03P C1 C18A -111.0(18) . . . . ?
C03J C03P C1 C18A 63(2) . . . . ?
C03Z C03P C1 C3 17.2(15) . . . . ?
C03J C03P C1 C3 -168.8(9) . . . . ?
C03Z C03P C1 C2 110.2(13) . . . . ?
C03J C03P C1 C2 -75.8(13) . . . . ?
C03Z C03P C1 C16A -167.7(15) . . . . ?
C03J C03P C1 C16A 6.3(19) . . . . ?
C03Z C03P C1 C18 -75.4(14) . . . . ?
C03J C03P C1 C18 98.6(12) . . . . ?
C04Y C04E C04W C05O 174.8(10) . . . . ?
C03M C04E C04W C05O -12.1(15) . . . . ?
C04Y C04E C04W C05L 52.4(14) . . . . ?
C03M C04E C04W C05L -134.5(10) . . . . ?
C04Y C04E C04W C05V -63.4(12) . . . . ?
C03M C04E C04W C05V 109.7(11) . . . . ?
C01M C03D C04X C05A 0.6(14) . . . . ?
C02W C03D C04X C05A -171.1(9) . . . . ?
C03M C04E C04Y C03V 3.5(14) . . . . ?
C04W C04E C04Y C03V 176.8(9) . . . . ?
C03K C03V C04Y C04E 3.8(13) . . . . ?
C026 C03V C04Y C04E -169.4(8) . . . . ?
C03A C04M C04Z C055 -3.2(15) . . . . ?
C04S C04M C04Z C055 171.5(10) . . . . ?
C01V C04I C05A C04X -3.4(16) . . . . ?
C01V C04I C05A C11 175.3(11) . . . . ?
C03D C04X C05A C04I 4.2(17) . . . . ?
C03D C04X C05A C11 -174.6(10) . . . . ?
Na0B O029 C05B O03F 21.6(15) . . . . ?
Na0B O029 C05B C05J -162.6(8) . . . . ?
C02V C02K C5 C8 138.7(14) . . . . ?
C038 C02K C5 C8 -39(2) . . . . ?
C02V C02K C5 C6 0(2) . . . . ?
C038 C02K C5 C6 -177.6(12) . . . . ?
C02V C02K C5 C7 -111.3(12) . . . . ?
C038 C02K C5 C7 71.3(14) . . . . ?
C039 C04V C20 C13 36.2(18) . . . . ?
C048 C04V C20 C13 -143.6(12) . . . . ?
C039 C04V C20 C22 -174.7(11) . . . . ?
C048 C04V C20 C22 5.5(19) . . . . ?
C039 C04V C20 C46 -69.7(13) . . . . ?
C048 C04V C20 C46 110.5(11) . . . . ?
Na0A O C05H O037 17.1(16) . . . . ?
Na0A O C05H C05G -162.0(8) . . . . ?
C04B C04D C40 C29 124.1(13) . . . . ?
C049 C04D C40 C29 -55.2(16) . . . . ?
C04B C04D C40 C06A -15.4(17) . . . . ?
C049 C04D C40 C06A 165.3(11) . . . . ?
C04B C04D C40 C43 -125.1(12) . . . . ?
C049 C04D C40 C43 55.6(14) . . . . ?
C03W C04J C48 C36 -53.1(18) . . . . ?
C04H C04J C48 C36 126.4(14) . . . . ?
C03W C04J C48 C47 179.0(11) . . . . ?
C04H C04J C48 C47 -1.4(19) . . . . ?
C03W C04J C48 C38 71.0(15) . . . . ?
C04H C04J C48 C38 -109.4(12) . . . . ?
C04I C05A C11 C21 113.7(14) . . . . ?
C04X C05A C11 C21 -67.6(15) . . . . ?
C04I C05A C11 C49 2(2) . . . . ?
C04X C05A C11 C49 -179.3(13) . . . . ?
C04I C05A C11 C30 -127.5(13) . . . . ?
C04X C05A C11 C30 51.2(16) . . . . ?
Ti03 O0E C12 O0E 179.9(3) . . . 2_655 ?
Na0A O0E C12 O0E -0.002(1) . . . 2_655 ?
Ti03 O0E C12 C01D -0.1(3) . . . . ?
Na0A O0E C12 C01D 180.000(0) . . . . ?
Ti03 O0E C12 Na0A 179.9(3) . . . . ?
O09 C01D C12 O0E -1.2(3) . . . . ?
O09 C01D C12 O0E 178.8(3) 2_655 . . . ?
O09 C01D C12 O0E 178.8(3) . . . 2_655 ?
O09 C01D C12 O0E -1.2(3) 2_655 . . 2_655 ?
O00K C01I C020 C039 -173.6(6) . . . . ?
C02E C01I C020 C039 6.3(11) . . . . ?
O00K C01I C020 C02B 8.4(10) . . . . ?
C02E C01I C020 C02B -171.7(7) . . . . ?
C01T C02B C020 C039 32.9(10) . . . . ?
C01T C02B C020 C01I -149.2(7) . . . . ?
C01H C02R C021 C01Y -2.8(12) . . . . ?
C01H C02R C021 C52 -178.7(10) . . . . ?
C01T C01Y C021 C02R 2.2(11) . . . . ?
C01T C01Y C021 C52 178.2(10) . . . . ?
C53 C52 C021 C02R 161.0(11) . . . . ?
C51 C52 C021 C02R 21.9(17) . . . . ?
C50 C52 C021 C02R -97.2(12) . . . . ?
C53 C52 C021 C01Y -14.8(18) . . . . ?
C51 C52 C021 C01Y -153.9(11) . . . . ?
C50 C52 C021 C01Y 87.0(12) . . . . ?
O00Y C02J C022 C03J -179.9(7) . . . . ?
C042 C02J C022 C03J 4.6(11) . . . . ?
O00Y C02J C022 C03N -1.6(11) . . . . ?
C042 C02J C022 C03N -177.1(7) . . . . ?
C03P C03J C022 C02J -0.3(12) . . . . ?
C03P C03J C022 C03N -178.6(8) . . . . ?
C03I C03N C022 C02J -91.0(8) . . . . ?
C03I C03N C022 C03J 87.3(9) . . . . ?
Ti07 O01A C23 O057 97.2(14) . . . . ?
Ti07 O01A C23 C05S -84.9(13) . . . . ?
O00H C01O C023 C041 176.5(6) . . . . ?
C02C C01O C023 C041 -0.7(10) . . . . ?
O00H C01O C023 C040 -4.8(11) . . . . ?
C02C C01O C023 C040 178.1(7) . . . . ?
Ti01 O00R C024 C035 99.1(8) . . . . ?
Ti01 O00R C024 C01U -77.4(9) . . . . ?
C02Z C01U C024 O00R 179.0(6) . . . . ?
C03B C01U C024 O00R 5.9(10) . . . . ?
C02Z C01U C024 C035 2.7(11) . . . . ?
C03B C01U C024 C035 -170.4(7) . . . . ?
C052 C19 C25 C44 42(2) . . . . ?
C31 C19 C25 C44 -127.7(16) . . . . ?
C052 C19 C25 C39 168.0(15) . . . . ?
C31 C19 C25 C39 -2(2) . . . . ?
C052 C19 C25 C14 -91.7(17) . . . . ?
C31 C19 C25 C14 98.2(17) . . . . ?
C027 C01L C026 C03V -142.8(7) . . . . ?
C02T C01L C026 C03V 44.5(10) . . . . ?
C04Y C03V C026 C01L -97.0(9) . . . . ?
C03K C03V C026 C01L 90.1(9) . . . . ?
Ti02 O00U C027 C02X -58.9(10) . . . . ?
Ti02 O00U C027 C01L 124.0(7) . . . . ?
C03Y C02X C027 O00U -178.7(6) . . . . ?
C03X C02X C027 O00U -8.2(11) . . . . ?
C03Y C02X C027 C01L -1.8(11) . . . . ?
C03X C02X C027 C01L 168.7(7) . . . . ?
C02T C01L C027 O00U 178.1(6) . . . . ?
C026 C01L C027 O00U 5.2(10) . . . . ?
C02T C01L C027 C02X 1.0(11) . . . . ?
C026 C01L C027 C02X -171.9(7) . . . . ?
C04L C04G C028 C01W 1.1(13) . . . . ?
C04L C04G C028 C02P -174.2(8) . . . . ?
O00M C01W C028 C04G 175.8(7) . . . . ?
C03Q C01W C028 C04G -5.6(11) . . . . ?
O00M C01W C028 C02P -8.9(10) . . . . ?
C03Q C01W C028 C02P 169.8(7) . . . . ?
C02D C02P C028 C04G 95.8(9) . . . . ?
C02D C02P C028 C01W -79.5(9) . . . . ?
C04C C04L C28 C9A 176(2) . . . . ?
C04G C04L C28 C9A -6(3) . . . . ?
C04C C04L C28 C41A -68(2) . . . . ?
C04G C04L C28 C41A 110(2) . . . . ?
C04C C04L C28 C41 -119.1(18) . . . . ?
C04G C04L C28 C41 59(2) . . . . ?
C04C C04L C28 C066 25.6(17) . . . . ?
C04G C04L C28 C066 -156.2(10) . . . . ?
C04C C04L C28 C9 123.3(13) . . . . ?
C04G C04L C28 C9 -58.4(15) . . . . ?
C02M C02Y C030 C02G -0.4(11) . . . . ?
C03S C02Y C030 C02G -176.2(7) . . . . ?
C036 C02G C030 C02Y 2.4(11) . . . . ?
C043 C02G C030 C02Y -176.5(7) . . . . ?
C052 C19 C31 C046 5.3(19) . . . . ?
C25 C19 C31 C046 175.7(13) . . . . ?
C01N C02Q C031 C033 1.3(11) . . . . ?
C03G C02Q C031 C033 -173.6(7) . . . . ?
C03W C03U C032 O00T -179.8(7) . . . . ?
C03S C03U C032 O00T -3.9(11) . . . . ?
C03W C03U C032 C03I -1.4(11) . . . . ?
C03S C03U C032 C03I 174.4(6) . . . . ?
Ti08 O00T C032 C03U 96.5(7) . . . . ?
Ti03 O00T C032 C03U -77.9(8) . . . . ?
Ti08 O00T C032 C03I -81.9(8) . . . . ?
Ti03 O00T C032 C03I 103.7(6) . . . . ?
C04H C03I C032 C03U 2.3(11) . . . . ?
C03N C03I C032 C03U -176.6(7) . . . . ?
C04H C03I C032 O00T -179.3(6) . . . . ?
C03N C03I C032 O00T 1.9(10) . . . . ?
C01F C01P C033 C031 -4.6(11) . . . . ?
C01F C01P C033 C04T -177.1(8) . . . . ?
C02Q C031 C033 C01P 4.8(12) . . . . ?
C02Q C031 C033 C04T 177.6(7) . . . . ?
C05K C04T C033 C01P -13.8(13) . . . . ?
C05C C04T C033 C01P -134.3(9) . . . . ?
C05U C04T C033 C01P 106.9(10) . . . . ?
C05K C04T C033 C031 173.7(9) . . . . ?
C05C C04T C033 C031 53.2(11) . . . . ?
C05U C04T C033 C031 -65.6(10) . . . . ?
Ti08 O1 C33 O3 101(2) . . . . ?
Ti08 O1 C33 C27 -69(3) . . . . ?
O00N C01Z C034 C04B -178.2(6) . . . . ?
C03C C01Z C034 C04B -0.5(11) . . . . ?
O00N C01Z C034 C02S 3.4(10) . . . . ?
C03C C01Z C034 C02S -178.9(7) . . . . ?
C04D C04B C034 C01Z 2.9(12) . . . . ?
C04D C04B C034 C02S -178.7(8) . . . . ?
C03H C02S C034 C01Z 100.3(8) . . . . ?
C03H C02S C034 C04B -78.1(9) . . . . ?
O00R C024 C035 C03O -179.0(6) . . . . ?
C01U C024 C035 C03O -2.6(11) . . . . ?
O00R C024 C035 C045 -1.9(10) . . . . ?
C01U C024 C035 C045 174.4(7) . . . . ?
C02L C03O C035 C024 0.1(12) . . . . ?
C02L C03O C035 C045 -176.7(8) . . . . ?
C02M C02F C036 C02G -0.9(11) . . . . ?
C02W C02F C036 C02G 169.3(7) . . . . ?
C030 C02G C036 C02F -1.8(12) . . . . ?
C043 C02G C036 C02F 177.1(7) . . . . ?
C02V C02K C038 C02D 0.7(12) . . . . ?
C5 C02K C038 C02D 178.3(11) . . . . ?
C01S C02D C038 C02K -0.3(11) . . . . ?
C02P C02D C038 C02K -178.8(7) . . . . ?
C01I C020 C039 C04V -2.9(13) . . . . ?
C02B C020 C039 C04V 175.0(8) . . . . ?
C048 C04V C039 C020 -1.4(14) . . . . ?
C20 C04V C039 C020 178.7(10) . . . . ?
C04O C03T C040 C023 89.5(10) . . . . ?
C03A C03T C040 C023 -86.1(9) . . . . ?
C041 C023 C040 C03T -82.6(9) . . . . ?
C01O C023 C040 C03T 98.7(9) . . . . ?
C01O C023 C041 C02O 0.8(11) . . . . ?
C040 C023 C041 C02O -178.0(7) . . . . ?
C02H C02O C041 C023 0.2(11) . . . . ?
C044 C02O C041 C023 -177.4(7) . . . . ?
C03P C03Z C042 C02J -1.7(12) . . . . ?
C03P C03Z C042 C03R -178.7(8) . . . . ?
O00Y C02J C042 C03Z -179.3(7) . . . . ?
C022 C02J C042 C03Z -3.7(11) . . . . ?
O00Y C02J C042 C03R -2.2(11) . . . . ?
C022 C02J C042 C03R 173.3(7) . . . . ?
C03E C03R C042 C03Z -79.2(9) . . . . ?
C03E C03R C042 C02J 103.9(8) . . . . ?
C036 C02G C043 C35 -175(2) . . . . ?
C030 C02G C043 C35 3(2) . . . . ?
C036 C02G C043 C42 26.0(13) . . . . ?
C030 C02G C043 C42 -155.1(9) . . . . ?
C036 C02G C043 C24 128.2(12) . . . . ?
C030 C02G C043 C24 -53.0(13) . . . . ?
C036 C02G C043 C15 -123.0(12) . . . . ?
C030 C02G C043 C15 55.8(13) . . . . ?
C036 C02G C043 C26 -61.3(13) . . . . ?
C030 C02G C043 C26 117.5(12) . . . . ?
C02H C02O C044 C04P 126.8(9) . . . . ?
C041 C02O C044 C04P -55.8(10) . . . . ?
C02H C02O C044 C059 -114.6(9) . . . . ?
C041 C02O C044 C059 62.9(11) . . . . ?
C02H C02O C044 C053 3.6(11) . . . . ?
C041 C02O C044 C053 -178.9(7) . . . . ?
C024 C035 C045 C03C -90.6(8) . . . . ?
C03O C035 C045 C03C 86.2(9) . . . . ?
C049 C03C C045 C035 -81.6(8) . . . . ?
C01Z C03C C045 C035 98.2(9) . . . . ?
C19 C31 C046 C02I -3.6(16) . . . . ?
C19 C31 C046 C04S -177.0(11) . . . . ?
O00Z C02I C046 C31 -179.5(8) . . . . ?
C03E C02I C046 C31 -1.0(13) . . . . ?
O00Z C02I C046 C04S -6.6(13) . . . . ?
C03E C02I C046 C04S 171.9(8) . . . . ?
C04M C04S C046 C31 -89.6(10) . . . . ?
C04M C04S C046 C02I 97.5(11) . . . . ?
C01I C02E C048 C04V 0.3(13) . . . . ?
C03B C02E C048 C04V -174.6(8) . . . . ?
C039 C04V C048 C02E 2.8(14) . . . . ?
C20 C04V C048 C02E -177.4(10) . . . . ?
C01Z C03C C049 C04D -0.4(12) . . . . ?
C045 C03C C049 C04D 179.4(7) . . . . ?
C04B C04D C049 C03C 2.5(13) . . . . ?
C40 C04D C049 C03C -178.2(9) . . . . ?
C31 C19 C052 C03E -2(2) . . . . ?
C25 C19 C052 C03E -172.9(13) . . . . ?
C02I C03E C052 C19 -1.8(17) . . . . ?
C03R C03E C052 C19 173.9(11) . . . . ?
Ti04 O011 C054 O02A 2(2) . . . . ?
Ti04 O011 C054 C05Q -179.1(10) . . . . ?
Na0A O02A C054 O011 104.5(10) . . . . ?
Na0A O02A C054 C05Q -73.9(12) . . . . ?
C04M C04Z C055 C04O -0.1(17) . . . . ?
C04M C04Z C055 C34 -174.2(11) . . . . ?
C03T C04O C055 C04Z 1.3(16) . . . . ?
C03T C04O C055 C34 175.5(11) . . . . ?
C45 C34 C055 C04Z 118.5(13) . . . . ?
C37 C34 C055 C04Z -3.9(19) . . . . ?
C32 C34 C055 C04Z -126.6(12) . . . . ?
C45 C34 C055 C04O -55.4(17) . . . . ?
C37 C34 C055 C04O -177.7(12) . . . . ?
C32 C34 C055 C04O 59.5(15) . . . . ?
Na0B O01X C058 O017 105.7(11) . . . . ?
Na0B O01X C058 C065 -73.0(13) . . . . ?
Ti05 O017 C058 O01X -10(2) . . . . ?
Ti05 O017 C058 C065 169.0(11) . . . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-2



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1
_audit_block_doi                 10.5517/ccdc.csd.cc2bznww
_database_code_depnum_ccdc_archive 'CCDC 2174429'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C392 H480 O72 Ti16, 2(C2 H3 N)'
_chemical_formula_sum            'C396 H486 N2 O72 Ti16'
_chemical_formula_weight         7192.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.1900(19)
_cell_length_b                   32.5046(16)
_cell_length_c                   38.1646(18)
_cell_angle_alpha                90
_cell_angle_beta                 115.461(2)
_cell_angle_gamma                90
_cell_volume                     43894(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      52.852
_cell_measurement_theta_min      3.106
_shelx_estimated_absorpt_T_max   0.597
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1116 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.7811.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15216
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            285986
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.086
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29181
_reflns_number_total             38766
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.982
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2343
_refine_ls_number_reflns         38766
_refine_ls_number_restraints     326
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1855P)²+95.7495P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2974
_refine_ls_wR_factor_ref         0.3146
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C102-C105
 2.2 with sigma of 0.01
 C101-C97
 2.5 with sigma of 0.01
 C04E-C108 \\sim C04E-C89
 with sigma of 0.02
 C04E-C92 \\sim C04E-C90
 with sigma of 0.02
 C04E-C103 \\sim C04E-C93
 with sigma of 0.02
 C94-C102 \\sim C94-C91
 with sigma of 0.02
 C94-C105 \\sim C94-C96
 with sigma of 0.02
 C94-C104 \\sim C94-C98
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C102 \\sim C91: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C97 \\sim C101 \\sim C106 \\sim C107: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C86 \\sim C85 \\sim C87 \\sim C88: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C43 \\sim C44 \\sim C45 \\sim O7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C93) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C96) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C97) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C101) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=1-FVAR(1)
 Sof(C108)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C92)=Sof(H92A)=Sof(H92B)=
 Sof(H92C)=Sof(C103)=Sof(H10M)=Sof(H10N)=Sof(H10O)=FVAR(1)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=1-FVAR(2)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(2)
 Sof(C10A)=Sof(H10R)=Sof(H10S)=Sof(H10T)=1-FVAR(3)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(3)
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=1-FVAR(4)
 Sof(C104)=Sof(H10U)=Sof(H10V)=Sof(H10W)=Sof(C102)=Sof(H10X)=Sof(H10Y)=Sof(HJ)=
 Sof(C105)=Sof(H10Z)=Sof(HK)=Sof(HL)=FVAR(4)
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(5)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(5)
5.a Riding coordinates:
 C101(H10G,H10H,H10I)
5.b Ternary CH refined with riding coordinates:
 C043(H043), C04W(H04W)
5.c Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01F(H01C,H01D), C021(H02A,H02B), C024(H02C,H02D), C39(H39A,
 H39B), C029(H02E,H02F), C02A(H02G,H02H), C71(H71A,H71B), C02W(H02J,H02K),
 C030(H03A,H03B), C03D(H03D,H03E), C79(H79A,H79B), C03I(H03G,H03H), C18(H18A,
 H18B), C11(H11A,H11B), C100(H10P,H10Q)
5.d Aromatic/amide H refined with riding coordinates:
 C51(H51), C01S(H01S), C47(H47), C02B(H02I), C6(H6), C02O(H02O), C02P(H02P),
 C02R(H02R), C02S(H02S), C34(H34), C67(H67), C032(H032), C10(H10), C039(H039),
 C03A(H03C), C03F(H03F), C33(H33), C68(H68), C03N(H03N), C03P(H03P), C75(H75),
 C03U(H03U), C03X(H03X), C040(H040), C23(H23), C82(H82), C80(H80), C047(H047),
 C15(H15), C20(H20), C73(H73), C13(H13)
5.e Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C04G(H04A,H04B,H04C), C04I(H04D,H04E,H04F), C04M(H04G,
 H04H,H04I), C04O(H04J,H04K,H04L), C04P(H04M,H04N,H04O), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C), C04T(H04P,H04Q,H04R), C04V(H04S,H04T,H04U), C4(H4A,H4B,H4C),
 C04Y(H04V,H04X,H04Y), C053(H05A,H05B,H05C), C054(H05D,H05E,H05F), C055(H2,H,
 HA), C55(H55A,H55B,H55C), C059(H05G,H05H,H05I), C05A(H05J,H05K,H05L),
 C05C(H05M,H05N,H05O), C52(H52A,H52B,H52C), C05E(H05P,H05Q,H05R), C05G(H05S,
 H05T,H05U), C30(H30A,H30B,H30C), C54(H54A,H54B,H54C), C05L(H05V,H05W,H05X),
 C32(H32A,H32B,H32C), C05S(H05Y,HB,HC), C05T(H05Z,HD,HE), C05U(H05,HF,HG),
 C05W(H1,HH,HI), C58(H58A,H58B,H58C), C41(H41A,H41B,H41C), C85(H85A,H85B,H85C),
 C97(H97A,H97B,H97C), C61(H61A,H61B,H61C), C57(H57A,H57B,H57C), C43(H43A,H43B,
 H43C), C28(H28A,H28B,H28C), C95(H95A,H95B,H95C), C107(H10A,H10B,H10C),
 C99(H99A,H99B,H99C), C59(H59A,H59B,H59C), C86(H86A,H86B,H86C), C88(H88A,H88B,
 H88C), C109(H10D,H10E,H10F), C31(H31A,H31B,H31C), C60(H60A,H60B,H60C),
 C64(H64A,H64B,H64C), C40(H40A,H40B,H40C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C108(H10J,H10K,H10L), C92(H92A,H92B,H92C), C103(H10M,H10N,H10O),
 C93(H93A,H93B,H93C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C63(H63A,H63B,
 H63C), C45(H45A,H45B,H45C), C10A(H10R,H10S,H10T), C104(H10U,H10V,H10W),
 C102(H10X,H10Y,HJ), C105(H10Z,HK,HL), C96(H96A,H96B,H96C), C91(H91A,H91B,H91C),
  C98(H98A,H98B,H98C), C31A(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.56500(2) 0.04665(3) 0.73777(2) 0.0486(2) Uani 1 1 d . . . . .
Ti4 Ti 0.59608(2) 0.17601(3) 0.63859(2) 0.0517(2) Uani 1 1 d . . . . .
Ti5 Ti 0.64033(2) 0.33586(3) 0.68802(2) 0.0530(2) Uani 1 1 d . . . . .
Ti2 Ti 0.54505(2) 0.08819(3) 0.65493(2) 0.0531(2) Uani 1 1 d . . . . .
Ti3 Ti 0.61704(2) 0.12838(3) 0.71658(2) 0.0567(2) Uani 1 1 d . . . . .
Ti8 Ti 0.52719(3) 0.46136(3) 0.69439(2) 0.0595(2) Uani 1 1 d . . . . .
Ti6 Ti 0.56566(3) 0.39186(4) 0.64537(3) 0.0710(3) Uani 1 1 d . . . . .
Ti7 Ti 0.60507(4) 0.41532(4) 0.73153(3) 0.0900(4) Uani 1 1 d . . . . .
O009 O 0.52585(8) 0.08720(9) 0.74402(8) 0.0482(7) Uani 1 1 d . . . . .
O00A O 0.57905(8) 0.09097(10) 0.71549(8) 0.0504(7) Uani 1 1 d . . . . .
O00B O 0.47366(8) 0.00611(9) 0.75542(8) 0.0503(7) Uani 1 1 d . . . . .
O00C O 0.53011(8) 0.04017(10) 0.67777(8) 0.0559(8) Uani 1 1 d . . . . .
O00D O 0.64345(8) 0.15978(11) 0.69000(8) 0.0556(8) Uani 1 1 d . . . . .
O00E O 0.58619(8) 0.22401(10) 0.66952(8) 0.0526(7) Uani 1 1 d . . . . .
O00F O 0.63294(8) 0.22250(11) 0.63663(8) 0.0550(7) Uani 1 1 d . . . . .
O00G O 0.57714(8) 0.13664(10) 0.66181(8) 0.0525(7) Uani 1 1 d . . . . .
O00H O 0.59504(8) 0.05324(10) 0.78961(8) 0.0540(7) Uani 1 1 d . . . . .
O00I O 0.60338(8) 0.28929(11) 0.68895(8) 0.0548(7) Uani 1 1 d . . . . .
O00J O 0.51262(9) 0.42116(10) 0.72864(9) 0.0563(7) Uani 1 1 d . . . . .
O00K O 0.55458(9) 0.19503(11) 0.59702(8) 0.0583(8) Uani 1 1 d . . . . .
O00L O 0.65051(8) 0.28781(11) 0.65634(8) 0.0552(7) Uani 1 1 d . . . . .
O00M O 0.61004(9) 0.37341(11) 0.69867(9) 0.0606(8) Uani 1 1 d . . . . .
O3 O 0.60054(9) 0.35558(12) 0.63268(8) 0.0612(8) Uani 1 1 d . . . . .
O00O O 0.67346(8) 0.31728(11) 0.73619(8) 0.0572(8) Uani 1 1 d . . . . .
O00P O 0.67588(9) 0.36575(11) 0.68137(9) 0.0592(8) Uani 1 1 d . . . . .
O00Q O 0.47823(10) 0.45345(11) 0.65836(10) 0.0669(9) Uani 1 1 d . . . . .
O00R O 0.51225(10) 0.50208(10) 0.72862(10) 0.0624(8) Uani 1 1 d . . . . .
O00S O 0.52710(10) 0.07101(12) 0.60678(9) 0.0656(9) Uani 1 1 d . . . . .
O00T O 0.50243(8) 0.11852(12) 0.64685(9) 0.0621(8) Uani 1 1 d . . . . .
O4 O 0.59368(9) 0.05216(12) 0.65976(10) 0.0649(9) Uani 1 1 d . . . . .
O00V O 0.58161(10) 0.46664(12) 0.74002(9) 0.0673(9) Uani 1 1 d . . . . .
O00W O 0.59108(8) 0.00271(10) 0.73395(9) 0.0574(8) Uani 1 1 d . . . . .
O2 O 0.64292(9) 0.07982(12) 0.70880(10) 0.0674(9) Uani 1 1 d . . . . .
O00Y O 0.55491(9) 0.41982(11) 0.68434(9) 0.0610(8) Uani 1 1 d . . . . .
O00Z O 0.61141(9) 0.14531(11) 0.60936(9) 0.0597(8) Uani 1 1 d . . . . .
O010 O 0.65212(11) 0.13716(12) 0.76536(10) 0.0727(10) Uani 1 1 d . . . . .
O011 O 0.53457(12) 0.50508(12) 0.67040(10) 0.0754(10) Uani 1 1 d . . . . .
C012 C 0.5000 0.02306(19) 0.7500 0.0484(14) Uani 1 2 d S T P . .
O7 O 0.59134(12) 0.17609(13) 0.73082(11) 0.0751(10) Uani 1 1 d . U . . .
C014 C 0.5000 0.07009(19) 0.7500 0.0481(14) Uani 1 2 d S T P . .
O015 O 0.52718(11) 0.35492(14) 0.63136(12) 0.0837(11) Uani 1 1 d . . . . .
O016 O 0.60538(13) 0.44304(16) 0.65281(13) 0.0930(13) Uani 1 1 d . . . . .
C017 C 0.5000 0.4856(2) 0.7500 0.0562(16) Uani 1 2 d S T P . .
C018 C 0.68142(12) 0.21447(16) 0.75399(12) 0.0561(11) Uani 1 1 d . . . . .
H01A H 0.6539 0.2140 0.7374 0.067 Uiso 1 1 calc R U . . .
H01B H 0.6896 0.2436 0.7575 0.067 Uiso 1 1 calc R U . . .
C019 C 0.60498(11) 0.25618(15) 0.67259(11) 0.0499(10) Uani 1 1 d . . . . .
C01A C 0.63222(12) 0.25535(16) 0.65348(11) 0.0515(11) Uani 1 1 d . . . . .
O01B O 0.54108(14) 0.41894(15) 0.59988(13) 0.0950(13) Uani 1 1 d . . . . .
C01C C 0.68211(12) 0.16584(16) 0.70226(13) 0.0558(11) Uani 1 1 d . . . . .
C01D C 0.5000 0.4386(2) 0.7500 0.0530(15) Uani 1 2 d S T P . .
C50 C 0.68860(13) 0.19686(16) 0.79351(13) 0.0564(11) Uani 1 1 d . . . . .
C01F C 0.45215(13) 0.38733(15) 0.60746(15) 0.0614(12) Uani 1 1 d . . . . .
H01C H 0.4728 0.3868 0.6341 0.074 Uiso 1 1 calc R U . . .
H01D H 0.4289 0.3781 0.6093 0.074 Uiso 1 1 calc R U . . .
C49 C 0.67002(14) 0.16122(16) 0.79644(13) 0.0605(12) Uani 1 1 d . . . . .
C01H C 0.70979(12) 0.34304(18) 0.79896(12) 0.0604(12) Uani 1 1 d . . . . .
C51 C 0.71243(13) 0.21650(16) 0.82740(13) 0.0601(12) Uani 1 1 d . . . . .
H51 H 0.7262 0.2400 0.8259 0.072 Uiso 1 1 calc R U . . .
C01J C 0.70111(13) 0.19234(16) 0.73265(13) 0.0563(11) Uani 1 1 d . . . . .
C7 C 0.44611(13) 0.43277(16) 0.59361(14) 0.0608(12) Uani 1 1 d . . . . .
C84 C 0.50410(13) 0.00913(18) 0.65812(13) 0.0630(13) Uani 1 1 d . . . . .
C01M C 0.46537(12) 0.01805(18) 0.64660(13) 0.0628(13) Uani 1 1 d . . . . .
C8 C 0.45877(14) 0.46344(15) 0.62014(14) 0.0619(12) Uani 1 1 d . . . . .
C01O C 0.69966(13) 0.36088(17) 0.66404(13) 0.0589(12) Uani 1 1 d . . . . .
C01P C 0.49627(13) 0.16617(18) 0.55405(13) 0.0641(13) Uani 1 1 d . . . . .
C01Q C 0.70766(12) 0.33139(17) 0.76309(12) 0.0564(11) Uani 1 1 d . . . . .
C01R C 0.73218(15) 0.33745(18) 0.68288(14) 0.0639(13) Uani 1 1 d . . . . .
C01S C 0.75587(15) 0.33237(19) 0.66443(15) 0.0681(14) Uani 1 1 d . . . . .
H01S H 0.7783 0.3167 0.6769 0.082 Uiso 1 1 calc R U . . .
C01T C 0.59706(14) 0.34891(17) 0.59556(12) 0.0602(12) Uani 1 1 d . . . . .
C38 C 0.66852(13) 0.36500(18) 0.83384(14) 0.0621(12) Uani 1 1 d . . . . .
C76 C 0.65557(14) 0.07346(17) 0.83533(14) 0.0658(13) Uani 1 1 d . . . . .
C66 C 0.60365(13) -0.05811(16) 0.77098(17) 0.0671(13) Uani 1 1 d . . . . .
C77 C 0.63003(13) 0.04180(16) 0.81513(14) 0.0613(12) Uani 1 1 d . . . . .
C22 C 0.60370(14) 0.48970(18) 0.80508(15) 0.0696(14) Uani 1 1 d . . . . .
C01Z C 0.53296(14) 0.17825(18) 0.56145(13) 0.0619(12) Uani 1 1 d . . . . .
C020 C 0.50670(14) 0.31215(16) 0.57428(13) 0.0605(12) Uani 1 1 d . . . . .
C021 C 0.48075(14) 0.17594(18) 0.58298(14) 0.0652(13) Uani 1 1 d . . . . .
H02A H 0.5023 0.1794 0.6088 0.078 Uiso 1 1 calc R U . . .
H02B H 0.4675 0.2027 0.5758 0.078 Uiso 1 1 calc R U . . .
C48 C 0.66980(14) 0.14993(16) 0.83137(13) 0.0598(12) Uani 1 1 d . . . . .
C023 C 0.57006(14) 0.32005(17) 0.57214(13) 0.0619(12) Uani 1 1 d . . . . .
C024 C 0.54593(14) 0.29591(16) 0.58704(13) 0.0603(12) Uani 1 1 d . . . . .
H02C H 0.5444 0.2670 0.5782 0.072 Uiso 1 1 calc R U . . .
H02D H 0.5586 0.2958 0.6158 0.072 Uiso 1 1 calc R U . . .
C47 C 0.69364(15) 0.17081(17) 0.86447(14) 0.0649(13) Uani 1 1 d . . . . .
H47 H 0.6941 0.1630 0.8886 0.078 Uiso 1 1 calc R U . . .
C026 C 0.62025(15) 0.36966(17) 0.58208(14) 0.0640(12) Uani 1 1 d . . . . .
C69 C 0.57578(14) -0.06086(17) 0.70016(16) 0.0653(13) Uani 1 1 d . . . . .
C39 C 0.67683(14) 0.33414(18) 0.80902(13) 0.0626(12) Uani 1 1 d . . . . .
H39A H 0.6538 0.3311 0.7844 0.075 Uiso 1 1 calc R U . . .
H39B H 0.6816 0.3072 0.8224 0.075 Uiso 1 1 calc R U . . .
C029 C 0.73957(15) 0.31127(19) 0.71927(13) 0.0661(13) Uani 1 1 d . . . . .
H02E H 0.7205 0.2890 0.7113 0.079 Uiso 1 1 calc R U . . .
H02F H 0.7645 0.2980 0.7274 0.079 Uiso 1 1 calc R U . . .
C02A C 0.45201(13) 0.05899(19) 0.65451(14) 0.0689(14) Uani 1 1 d . . . . .
H02G H 0.4304 0.0543 0.6610 0.083 Uiso 1 1 calc R U . . .
H02H H 0.4726 0.0717 0.6774 0.083 Uiso 1 1 calc R U . . .
C02B C 0.74420(14) 0.3590(2) 0.82619(14) 0.0725(15) Uani 1 1 d . . . . .
H02I H 0.7458 0.3682 0.8505 0.087 Uiso 1 1 calc R U . . .
C46 C 0.71685(15) 0.20264(17) 0.86387(14) 0.0674(13) Uani 1 1 d . . . . .
C36 C 0.62765(13) 0.42035(18) 0.83719(15) 0.0633(12) Uani 1 1 d . . . . .
C02E C 0.70107(13) 0.14569(18) 0.68285(14) 0.0627(12) Uani 1 1 d . . . . .
C70 C 0.59091(12) -0.03873(16) 0.73509(15) 0.0603(12) Uani 1 1 d . . . . .
C02G C 0.46118(14) 0.35663(17) 0.58422(16) 0.0674(14) Uani 1 1 d . . . . .
C21 C 0.59759(15) 0.49785(18) 0.76766(15) 0.0701(14) Uani 1 1 d . . . . .
C6 C 0.42562(13) 0.44253(17) 0.55456(15) 0.0649(13) Uani 1 1 d . . . . .
H6 H 0.4174 0.4210 0.5359 0.078 Uiso 1 1 calc R U . . .
C02J C 0.62704(15) 0.05157(18) 0.68372(15) 0.0660(13) Uani 1 1 d . . . . .
O02K O 0.63458(14) 0.44921(18) 0.71750(18) 0.1118(16) Uani 1 1 d . . . . .
C02L C 0.73920(13) 0.33184(18) 0.75499(13) 0.0620(12) Uani 1 1 d . . . . .
C02M C 0.63406(14) 0.14795(18) 0.59080(14) 0.0632(12) Uani 1 1 d . . . . .
C71 C 0.61123(15) -0.03387(18) 0.80780(16) 0.0737(15) Uani 1 1 d . . . . .
H71A H 0.5868 -0.0219 0.8044 0.088 Uiso 1 1 calc R U . . .
H71B H 0.6184 -0.0541 0.8292 0.088 Uiso 1 1 calc R U . . .
C02O C 0.40321(14) 0.0885(2) 0.59299(15) 0.0737(16) Uani 1 1 d . . . . .
H02O H 0.3859 0.0691 0.5949 0.088 Uiso 1 1 calc R U . . .
C02P C 0.71394(16) 0.37158(18) 0.60999(15) 0.0681(13) Uani 1 1 d . . . . .
H02P H 0.7073 0.3830 0.5850 0.082 Uiso 1 1 calc R U . . .
C02Q C 0.68973(15) 0.37712(17) 0.62771(14) 0.0642(13) Uani 1 1 d . . . . .
C02R C 0.73954(13) 0.19963(18) 0.74507(15) 0.0647(13) Uani 1 1 d . . . . .
H02R H 0.7522 0.2179 0.7661 0.078 Uiso 1 1 calc R U . . .
C02S C 0.77283(14) 0.3474(2) 0.78335(15) 0.0784(17) Uani 1 1 d . . . . .
H02S H 0.7945 0.3484 0.7783 0.094 Uiso 1 1 calc R U . . .
C02T C 0.46563(13) 0.11693(19) 0.61812(13) 0.0641(13) Uani 1 1 d . . . . .
C78 C 0.51576(14) -0.02824(18) 0.65038(15) 0.0660(13) Uani 1 1 d . . . . .
C34 C 0.64417(14) 0.4156(2) 0.87741(14) 0.0723(15) Uani 1 1 d . . . . .
H34 H 0.6350 0.4318 0.8923 0.087 Uiso 1 1 calc R U . . .
C02W C 0.64234(14) 0.11682(17) 0.83170(14) 0.0633(13) Uani 1 1 d . . . . .
H02J H 0.6357 0.1227 0.8535 0.076 Uiso 1 1 calc R U . . .
H02K H 0.6188 0.1193 0.8074 0.076 Uiso 1 1 calc R U . . .
C67 C 0.60469(16) -0.10126(19) 0.7717(2) 0.0813(17) Uani 1 1 d . . . . .
H67 H 0.6143 -0.1151 0.7959 0.098 Uiso 1 1 calc R U . . .
C5 C 0.41689(14) 0.48300(18) 0.54217(14) 0.0680(14) Uani 1 1 d . . . . .
C02Z C 0.49805(14) 0.34234(18) 0.59538(16) 0.0689(14) Uani 1 1 d . . . . .
C030 C 0.65169(16) 0.39852(19) 0.60632(16) 0.0705(14) Uani 1 1 d . . . . .
H03A H 0.6448 0.4122 0.6256 0.085 Uiso 1 1 calc R U . . .
H03B H 0.6542 0.4201 0.5893 0.085 Uiso 1 1 calc R U . . .
C031 C 0.54726(14) 0.1738(2) 0.53390(13) 0.0687(14) Uani 1 1 d . . . . .
C032 C 0.69340(16) 0.1348(2) 0.59028(16) 0.0765(16) Uani 1 1 d . . . . .
H032 H 0.7185 0.1244 0.6027 0.092 Uiso 1 1 calc R U . . .
C10 C 0.43007(16) 0.51384(18) 0.57012(17) 0.0756(16) Uani 1 1 d . . . . .
H10 H 0.4246 0.5416 0.5618 0.091 Uiso 1 1 calc R U . . .
C9 C 0.45066(17) 0.50623(17) 0.60935(15) 0.0734(15) Uani 1 1 d . . . . .
C035 C 0.67041(15) 0.13198(18) 0.60944(14) 0.0661(13) Uani 1 1 d . . . . .
C036 C 0.45397(13) 0.14498(18) 0.58690(13) 0.0626(13) Uani 1 1 d . . . . .
C037 C 0.62040(15) 0.16820(19) 0.55470(13) 0.0676(14) Uani 1 1 d . . . . .
O1 O 0.63164(17) 0.40384(18) 0.77938(17) 0.1154(16) Uani 1 1 d . U . . .
C039 C 0.47408(14) 0.1469(2) 0.51849(15) 0.0773(17) Uani 1 1 d . . . . .
H039 H 0.4491 0.1384 0.5131 0.093 Uiso 1 1 calc R U . . .
C03A C 0.64495(16) 0.1690(2) 0.53664(15) 0.0759(16) Uani 1 1 d . . . . .
H03C H 0.6364 0.1817 0.5119 0.091 Uiso 1 1 calc R U . . .
C03B C 0.43999(13) 0.0886(2) 0.62104(14) 0.0668(14) Uani 1 1 d . . . . .
C03D C 0.68336(15) 0.11449(18) 0.65026(15) 0.0681(13) Uani 1 1 d . . . . .
H03D H 0.6613 0.1018 0.6523 0.082 Uiso 1 1 calc R U . . .
H03E H 0.7020 0.0924 0.6540 0.082 Uiso 1 1 calc R U . . .
C79 C 0.55742(15) -0.03849(18) 0.66183(16) 0.0710(14) Uani 1 1 d . . . . .
H79A H 0.5592 -0.0558 0.6413 0.085 Uiso 1 1 calc R U . . .
H79B H 0.5714 -0.0127 0.6635 0.085 Uiso 1 1 calc R U . . .
C03F C 0.43295(16) 0.3391(2) 0.55065(17) 0.0772(16) Uani 1 1 d . . . . .
H03F H 0.4076 0.3483 0.5424 0.093 Uiso 1 1 calc R U . . .
O03G O 0.57260(16) 0.3700(2) 0.74829(16) 0.1152(17) Uani 1 1 d . . . . .
C03H C 0.74745(17) 0.3498(2) 0.62791(16) 0.0723(15) Uani 1 1 d . . . . .
C03I C 0.58478(16) 0.1929(2) 0.53946(15) 0.0733(15) Uani 1 1 d . . . . .
H03G H 0.5812 0.2041 0.5140 0.088 Uiso 1 1 calc R U . . .
H03H H 0.5893 0.2168 0.5571 0.088 Uiso 1 1 calc R U . . .
C33 C 0.68392(14) 0.3621(2) 0.87397(14) 0.0701(14) Uani 1 1 d . . . . .
H33 H 0.7023 0.3414 0.8865 0.084 Uiso 1 1 calc R U . . .
C68 C 0.57743(17) -0.10320(19) 0.7022(2) 0.0787(16) Uani 1 1 d . . . . .
H68 H 0.5684 -0.1185 0.6787 0.094 Uiso 1 1 calc R U . . .
C37 C 0.64158(18) 0.3958(2) 0.81625(15) 0.0750(15) Uani 1 1 d . . . . .
C72 C 0.64030(15) 0.00062(18) 0.82223(17) 0.0746(15) Uani 1 1 d . . . . .
C03N C 0.47690(16) 0.29606(19) 0.54091(15) 0.0760(15) Uani 1 1 d . . . . .
H03N H 0.4823 0.2756 0.5262 0.091 Uiso 1 1 calc R U . . .
C03O C 0.39037(14) 0.1160(2) 0.56171(15) 0.0760(16) Uani 1 1 d . . . . .
C03P C 0.56559(19) 0.3153(2) 0.53407(15) 0.0793(16) Uani 1 1 d . . . . .
H03P H 0.5471 0.2964 0.5178 0.095 Uiso 1 1 calc R U . . .
C03Q C 0.68076(17) 0.1525(2) 0.55281(16) 0.0782(16) Uani 1 1 d . . . . .
C110 C 0.6282(2) 0.4558(2) 0.68478(16) 0.087(2) Uani 1 1 d . . . . .
C75 C 0.69180(17) 0.0634(2) 0.8605(2) 0.095(2) Uani 1 1 d . . . . .
H75 H 0.7095 0.0848 0.8725 0.114 Uiso 1 1 calc R U . . .
C03T C 0.77565(14) 0.3618(2) 0.81916(15) 0.0808(18) Uani 1 1 d . . . . .
C03U C 0.41561(14) 0.1442(2) 0.55966(15) 0.0742(16) Uani 1 1 d . . . . .
H03U H 0.4070 0.1638 0.5392 0.089 Uiso 1 1 calc R U . . .
C35 C 0.67346(15) 0.3883(2) 0.89657(16) 0.0828(18) Uani 1 1 d . . . . .
C19 C 0.60736(19) 0.5357(2) 0.75692(17) 0.0833(17) Uani 1 1 d . . . . .
C03X C 0.73984(15) 0.1538(2) 0.69664(16) 0.0715(14) Uani 1 1 d . . . . .
H03X H 0.7533 0.1402 0.6845 0.086 Uiso 1 1 calc R U . . .
C65 C 0.59180(17) -0.12459(19) 0.7372(2) 0.0849(18) Uani 1 1 d . . . . .
C03Z C 0.44035(18) 0.3090(2) 0.52897(19) 0.091(2) Uani 1 1 d . . . . .
C040 C 0.52358(16) 0.1546(2) 0.49861(14) 0.0828(18) Uani 1 1 d . . . . .
H040 H 0.5325 0.1514 0.4792 0.099 Uiso 1 1 calc R U . . .
C23 C 0.62046(19) 0.5201(2) 0.83333(17) 0.0880(19) Uani 1 1 d . . . . .
H23 H 0.6251 0.5145 0.8594 0.106 Uiso 1 1 calc R U . . .
C82 C 0.43944(16) -0.0127(2) 0.62719(17) 0.0836(18) Uani 1 1 d . . . . .
H82 H 0.4134 -0.0074 0.6195 0.100 Uiso 1 1 calc R U . . .
C043 C 0.52552(19) 0.0407(3) 0.57803(18) 0.093(2) Uani 1 1 d . . . . .
H043 H 0.5372 0.0146 0.5918 0.112 Uiso 1 1 calc R U . . .
C1 C 0.39294(18) 0.4943(2) 0.49923(16) 0.0861(18) Uani 1 1 d . . . . .
C80 C 0.48845(17) -0.0581(2) 0.63103(19) 0.0841(18) Uani 1 1 d . . . . .
H80 H 0.4965 -0.0842 0.6263 0.101 Uiso 1 1 calc R U . . .
C18 C 0.6005(2) 0.5469(2) 0.71556(19) 0.096(2) Uani 1 1 d . . . . .
H18A H 0.6217 0.5643 0.7168 0.115 Uiso 1 1 calc R U . . .
H18B H 0.6007 0.5213 0.7016 0.115 Uiso 1 1 calc R U . . .
C047 C 0.61379(18) 0.3633(2) 0.54318(15) 0.0775(16) Uani 1 1 d . . . . .
H047 H 0.6287 0.3780 0.5333 0.093 Uiso 1 1 calc R U . . .
C048 C 0.75984(14) 0.1807(2) 0.72724(17) 0.0739(15) Uani 1 1 d . . . . .
C83 C 0.48438(19) 0.0329(2) 0.55291(17) 0.093(2) Uani 1 1 d . . . . .
H83A H 0.4713 0.0592 0.5440 0.139 Uiso 1 1 calc R U . . .
H83B H 0.4733 0.0181 0.5679 0.139 Uiso 1 1 calc R U . . .
H83C H 0.4817 0.0163 0.5304 0.139 Uiso 1 1 calc R U . . .
C17 C 0.5308(2) 0.54712(19) 0.67103(16) 0.088(2) Uani 1 1 d . . . . .
C11 C 0.4595(2) 0.54041(19) 0.63856(19) 0.092(2) Uani 1 1 d . . . . .
H11A H 0.4583 0.5283 0.6618 0.111 Uiso 1 1 calc R U . . .
H11B H 0.4384 0.5604 0.6276 0.111 Uiso 1 1 calc R U . . .
C16 C 0.5641(2) 0.5694(2) 0.69245(18) 0.097(2) Uani 1 1 d . . . . .
C53 C 0.7441(2) 0.2222(2) 0.90202(16) 0.093(2) Uani 1 1 d . . . . .
C04E C 0.34882(16) 0.1158(3) 0.53019(17) 0.097(2) Uani 1 1 d D . . . .
C04F C 0.48785(16) 0.1401(2) 0.49111(15) 0.0823(18) Uani 1 1 d . . . . .
C04G C 0.5724(2) 0.2878(2) 0.46322(17) 0.099(2) Uani 1 1 d . . . . .
H04A H 0.5967 0.2744 0.4782 0.148 Uiso 1 1 calc R U . . .
H04B H 0.5659 0.2857 0.4355 0.148 Uiso 1 1 calc R U . . .
H04C H 0.5528 0.2744 0.4686 0.148 Uiso 1 1 calc R U . . .
C81 C 0.45002(19) -0.0512(3) 0.6184(2) 0.101(2) Uani 1 1 d . . . . .
C04I C 0.65139(17) 0.0147(2) 0.6848(2) 0.0873(18) Uani 1 1 d . . . . .
H04D H 0.6505 -0.0056 0.7034 0.131 Uiso 1 1 calc R U . . .
H04E H 0.6775 0.0236 0.6927 0.131 Uiso 1 1 calc R U . . .
H04F H 0.6418 0.0022 0.6589 0.131 Uiso 1 1 calc R U . . .
C04J C 0.77497(18) 0.3438(2) 0.60933(18) 0.0840(18) Uani 1 1 d . . . . .
C04K C 0.46334(18) 0.1162(3) 0.45224(16) 0.090(2) Uani 1 1 d . . . . .
C04L C 0.7077(2) 0.1546(3) 0.53293(19) 0.103(2) Uani 1 1 d . . . . .
C04M C 0.81905(17) 0.2167(3) 0.7746(2) 0.113(3) Uani 1 1 d . . . . .
H04G H 0.8041 0.2421 0.7691 0.169 Uiso 1 1 calc R U . . .
H04H H 0.8451 0.2234 0.7796 0.169 Uiso 1 1 calc R U . . .
H04I H 0.8189 0.2034 0.7976 0.169 Uiso 1 1 calc R U . . .
C04N C 0.5865(2) 0.3365(2) 0.51883(16) 0.0820(17) Uani 1 1 d . . . . .
C04O C 0.5483(2) 0.0564(3) 0.5588(2) 0.116(3) Uani 1 1 d . . . . .
H04J H 0.5514 0.0347 0.5425 0.174 Uiso 1 1 calc R U . . .
H04K H 0.5732 0.0649 0.5784 0.174 Uiso 1 1 calc R U . . .
H04L H 0.5355 0.0800 0.5425 0.174 Uiso 1 1 calc R U . . .
C04P C 0.82293(19) 0.1471(3) 0.7503(3) 0.128(3) Uani 1 1 d . . . . .
H04M H 0.8230 0.1364 0.7743 0.192 Uiso 1 1 calc R U . . .
H04N H 0.8490 0.1510 0.7538 0.192 Uiso 1 1 calc R U . . .
H04O H 0.8101 0.1275 0.7292 0.192 Uiso 1 1 calc R U . . .
C15 C 0.5612(3) 0.6113(2) 0.6925(2) 0.125(3) Uani 1 1 d . . . . .
H15 H 0.5836 0.6271 0.7048 0.150 Uiso 1 1 calc R U . . .
C2 C 0.35746(19) 0.5181(3) 0.4964(2) 0.104(2) Uani 1 1 d . . . . .
H2A H 0.3447 0.5308 0.4707 0.156 Uiso 1 1 calc R U . . .
H2B H 0.3652 0.5396 0.5164 0.156 Uiso 1 1 calc R U . . .
H2C H 0.3401 0.4990 0.5004 0.156 Uiso 1 1 calc R U . . .
C3 C 0.3808(3) 0.4567(2) 0.47394(18) 0.125(3) Uani 1 1 d . . . . .
H3A H 0.3656 0.4390 0.4825 0.187 Uiso 1 1 calc R U . . .
H3B H 0.4032 0.4416 0.4759 0.187 Uiso 1 1 calc R U . . .
H3C H 0.3657 0.4651 0.4469 0.187 Uiso 1 1 calc R U . . .
C04T C 0.5257(3) 0.4861(3) 0.5734(3) 0.114(3) Uani 1 1 d . . . . .
H04P H 0.5006 0.4845 0.5730 0.172 Uiso 1 1 calc R U . . .
H04Q H 0.5247 0.5043 0.5525 0.172 Uiso 1 1 calc R U . . .
H04R H 0.5437 0.4972 0.5984 0.172 Uiso 1 1 calc R U . . .
C20 C 0.6233(2) 0.5643(2) 0.7861(2) 0.106(2) Uani 1 1 d . . . . .
H20 H 0.6298 0.5904 0.7793 0.128 Uiso 1 1 calc R U . . .
C04V C 0.4842(2) 0.0771(3) 0.45132(19) 0.101(2) Uani 1 1 d . . . . .
H04S H 0.5090 0.0842 0.4525 0.151 Uiso 1 1 calc R U . . .
H04T H 0.4695 0.0621 0.4272 0.151 Uiso 1 1 calc R U . . .
H04U H 0.4876 0.0598 0.4736 0.151 Uiso 1 1 calc R U . . .
C04W C 0.5378(2) 0.4449(3) 0.56782(19) 0.096(2) Uani 1 1 d . . . . .
H04W H 0.5632 0.4471 0.5677 0.115 Uiso 1 1 calc R U . . .
C4 C 0.4150(2) 0.5235(3) 0.4864(2) 0.107(2) Uani 1 1 d . . . . .
H4A H 0.4004 0.5299 0.4588 0.160 Uiso 1 1 calc R U . . .
H4B H 0.4390 0.5108 0.4904 0.160 Uiso 1 1 calc R U . . .
H4C H 0.4198 0.5489 0.5015 0.160 Uiso 1 1 calc R U . . .
C04Y C 0.4612(3) 0.1459(3) 0.41908(19) 0.127(3) Uani 1 1 d . . . . .
H04V H 0.4519 0.1729 0.4226 0.190 Uiso 1 1 calc R U . . .
H04X H 0.4440 0.1345 0.3939 0.190 Uiso 1 1 calc R U . . .
H04Y H 0.4865 0.1490 0.4200 0.190 Uiso 1 1 calc R U . . .
C12 C 0.4957(2) 0.56519(19) 0.65294(18) 0.106(3) Uani 1 1 d . . . . .
C73 C 0.67694(18) -0.0071(2) 0.8491(2) 0.108(3) Uani 1 1 d . . . . .
H73 H 0.6847 -0.0350 0.8544 0.130 Uiso 1 1 calc R U . . .
C051 C 0.80225(16) 0.1880(2) 0.7403(2) 0.092(2) Uani 1 1 d . . . . .
C052 C 0.81367(17) 0.3784(4) 0.85073(18) 0.120(3) Uani 1 1 d . . . . .
C053 C 0.7836(3) 0.3006(3) 0.6081(3) 0.128(3) Uani 1 1 d . . . . .
H05A H 0.7936 0.2964 0.5889 0.192 Uiso 1 1 calc R U . . .
H05B H 0.7605 0.2843 0.6010 0.192 Uiso 1 1 calc R U . . .
H05C H 0.8025 0.2919 0.6337 0.192 Uiso 1 1 calc R U . . .
C054 C 0.6018(3) 0.3553(3) 0.4629(2) 0.128(3) Uani 1 1 d . . . . .
H05D H 0.6267 0.3423 0.4755 0.192 Uiso 1 1 calc R U . . .
H05E H 0.6037 0.3842 0.4707 0.192 Uiso 1 1 calc R U . . .
H05F H 0.5926 0.3535 0.4347 0.192 Uiso 1 1 calc R U . . .
C055 C 0.6712(3) 0.2693(3) 0.5862(2) 0.121(3) Uani 1 1 d . . . . .
H2 H 0.6458 0.2587 0.5794 0.181 Uiso 1 1 calc R U . . .
H H 0.6753 0.2943 0.6017 0.181 Uiso 1 1 calc R U . . .
HA H 0.6900 0.2485 0.6012 0.181 Uiso 1 1 calc R U . . .
C056 C 0.5751(3) 0.3337(3) 0.47483(19) 0.106(2) Uani 1 1 d . . . . .
C74 C 0.7033(2) 0.0231(3) 0.8690(3) 0.121(3) Uani 1 1 d . . . . .
C55 C 0.7200(3) 0.2416(3) 0.9224(2) 0.135(3) Uani 1 1 d . U . . .
H55A H 0.7008 0.2601 0.9042 0.202 Uiso 1 1 calc R U . . .
H55B H 0.7367 0.2571 0.9454 0.202 Uiso 1 1 calc R U . . .
H55C H 0.7076 0.2195 0.9302 0.202 Uiso 1 1 calc R U . . .
C059 C 0.5117(3) 0.4241(3) 0.5316(2) 0.117(3) Uani 1 1 d . . . . .
H05G H 0.5224 0.3975 0.5294 0.176 Uiso 1 1 calc R U . . .
H05H H 0.5081 0.4414 0.5092 0.176 Uiso 1 1 calc R U . . .
H05I H 0.4873 0.4196 0.5323 0.176 Uiso 1 1 calc R U . . .
C05A C 0.7421(2) 0.1796(3) 0.5586(3) 0.126(3) Uani 1 1 d . . . . .
H05J H 0.7342 0.2075 0.5615 0.190 Uiso 1 1 calc R U . . .
H05K H 0.7598 0.1809 0.5468 0.190 Uiso 1 1 calc R U . . .
H05L H 0.7545 0.1666 0.5842 0.190 Uiso 1 1 calc R U . . .
C13 C 0.4939(3) 0.6085(2) 0.6545(2) 0.126(3) Uani 1 1 d . . . . .
H13 H 0.4700 0.6216 0.6411 0.151 Uiso 1 1 calc R U . . .
C05C C 0.8113(2) 0.3682(3) 0.6336(3) 0.116(3) Uani 1 1 d . . . . .
H05M H 0.8241 0.3557 0.6594 0.174 Uiso 1 1 calc R U . . .
H05N H 0.8048 0.3967 0.6363 0.174 Uiso 1 1 calc R U . . .
H05O H 0.8281 0.3676 0.6207 0.174 Uiso 1 1 calc R U . . .
C52 C 0.7667(3) 0.2566(3) 0.89575(19) 0.138(4) Uani 1 1 d . . . . .
H52A H 0.7803 0.2462 0.8812 0.207 Uiso 1 1 calc R U . . .
H52B H 0.7849 0.2672 0.9209 0.207 Uiso 1 1 calc R U . . .
H52C H 0.7496 0.2788 0.8810 0.207 Uiso 1 1 calc R U . . .
C05E C 0.4254(2) 0.1039(3) 0.4506(2) 0.124(3) Uani 1 1 d . . . . .
H05P H 0.4292 0.0847 0.4717 0.186 Uiso 1 1 calc R U . . .
H05Q H 0.4101 0.0907 0.4256 0.186 Uiso 1 1 calc R U . . .
H05R H 0.4122 0.1285 0.4533 0.186 Uiso 1 1 calc R U . . .
C24 C 0.6305(2) 0.5579(3) 0.8244(2) 0.109(3) Uani 1 1 d . . . . .
C05G C 0.6891(3) 0.1766(3) 0.4934(2) 0.129(3) Uani 1 1 d . . . . .
H05S H 0.6698 0.1587 0.4745 0.193 Uiso 1 1 calc R U . . .
H05T H 0.7083 0.1829 0.4842 0.193 Uiso 1 1 calc R U . . .
H05U H 0.6773 0.2022 0.4962 0.193 Uiso 1 1 calc R U . . .
C30 C 0.7252(2) 0.3594(3) 0.95782(19) 0.123(3) Uani 1 1 d . . . . .
H30A H 0.7172 0.3308 0.9513 0.184 Uiso 1 1 calc R U . . .
H30B H 0.7372 0.3627 0.9861 0.184 Uiso 1 1 calc R U . . .
H30C H 0.7434 0.3665 0.9474 0.184 Uiso 1 1 calc R U . . .
C05I C 0.6752(2) 0.2785(3) 0.5512(2) 0.107(2) Uani 1 1 d . . . . .
C106 C 0.4082(2) 0.2908(3) 0.4921(2) 0.118(3) Uani 1 1 d . U . . .
C54 C 0.7699(3) 0.1894(3) 0.9287(2) 0.138(4) Uani 1 1 d . U . . .
H54A H 0.7546 0.1681 0.9333 0.207 Uiso 1 1 calc R U . . .
H54B H 0.7869 0.2020 0.9534 0.207 Uiso 1 1 calc R U . . .
H54C H 0.7849 0.1770 0.9164 0.207 Uiso 1 1 calc R U . . .
C05L C 0.8079(2) 0.2077(3) 0.7062(3) 0.117(3) Uani 1 1 d . . . . .
H05V H 0.7969 0.1897 0.6834 0.175 Uiso 1 1 calc R U . . .
H05W H 0.8350 0.2111 0.7136 0.175 Uiso 1 1 calc R U . . .
H05X H 0.7955 0.2346 0.7000 0.175 Uiso 1 1 calc R U . . .
C14 C 0.5251(3) 0.6325(2) 0.6744(2) 0.144(4) Uani 1 1 d . . . . .
C62 C 0.5947(3) -0.1715(2) 0.7377(3) 0.113(3) Uani 1 1 d . . . . .
C87 C 0.5208(4) 0.6801(3) 0.6770(3) 0.134(3) Uani 1 1 d . U . . .
N05P N 0.6800(3) 0.2843(4) 0.5238(2) 0.159(4) Uani 1 1 d . . . . .
C32 C 0.6670(3) 0.3888(4) 0.9578(2) 0.151(4) Uani 1 1 d . U . . .
H32A H 0.6463 0.4076 0.9430 0.226 Uiso 1 1 calc R U . . .
H32B H 0.6804 0.3988 0.9845 0.226 Uiso 1 1 calc R U . . .
H32C H 0.6569 0.3613 0.9579 0.226 Uiso 1 1 calc R U . . .
C29 C 0.6919(2) 0.3869(3) 0.94069(19) 0.112(3) Uani 1 1 d . U . . .
C05S C 0.5369(3) 0.3541(3) 0.4520(2) 0.135(4) Uani 1 1 d . . . . .
H05Y H 0.5332 0.3589 0.4252 0.203 Uiso 1 1 calc R U . . .
HB H 0.5361 0.3805 0.4641 0.203 Uiso 1 1 calc R U . . .
HC H 0.5168 0.3361 0.4519 0.203 Uiso 1 1 calc R U . . .
C05T C 0.8375(3) 0.3977(4) 0.8349(2) 0.150(5) Uani 1 1 d . . . . .
H05Z H 0.8506 0.3764 0.8272 0.225 Uiso 1 1 calc R U . . .
HD H 0.8562 0.4154 0.8547 0.225 Uiso 1 1 calc R U . . .
HE H 0.8219 0.4143 0.8123 0.225 Uiso 1 1 calc R U . . .
C05U C 0.7175(4) 0.1132(3) 0.5269(4) 0.159(5) Uani 1 1 d . . . . .
H05 H 0.7336 0.1008 0.5521 0.238 Uiso 1 1 calc R U . . .
HF H 0.7312 0.1140 0.5107 0.238 Uiso 1 1 calc R U . . .
HG H 0.6944 0.0969 0.5140 0.238 Uiso 1 1 calc R U . . .
C94 C 0.4186(2) -0.0816(3) 0.5930(3) 0.136(3) Uani 1 1 d D U . . .
C05W C 0.7588(3) 0.3621(3) 0.5680(3) 0.131(3) Uani 1 1 d . . . . .
H1 H 0.7774 0.3592 0.5573 0.197 Uiso 1 1 calc R U . . .
HH H 0.7530 0.3913 0.5690 0.197 Uiso 1 1 calc R U . . .
HI H 0.7356 0.3474 0.5513 0.197 Uiso 1 1 calc R U . . .
C58 C 0.7604(2) -0.0159(3) 0.8846(4) 0.171(5) Uani 1 1 d . U . . .
H58A H 0.7459 -0.0415 0.8763 0.256 Uiso 1 1 calc R U . . .
H58B H 0.7859 -0.0220 0.9042 0.256 Uiso 1 1 calc R U . . .
H58C H 0.7618 -0.0026 0.8622 0.256 Uiso 1 1 calc R U . . .
C56 C 0.7422(2) 0.0109(3) 0.9006(3) 0.130(3) Uani 1 1 d . U . . .
C41 C 0.5301(3) 0.3214(3) 0.7008(4) 0.153(4) Uani 1 1 d . U . . .
H41A H 0.5276 0.2915 0.7012 0.229 Uiso 1 1 calc R U . . .
H41B H 0.5442 0.3286 0.6858 0.229 Uiso 1 1 calc R U . . .
H41C H 0.5049 0.3340 0.6887 0.229 Uiso 1 1 calc R U . . .
C85 C 0.5403(4) 0.6966(4) 0.6534(3) 0.181(5) Uani 1 1 d . U . . .
H85A H 0.5678 0.6947 0.6685 0.271 Uiso 1 1 calc R U . . .
H85B H 0.5332 0.7255 0.6467 0.271 Uiso 1 1 calc R U . . .
H85C H 0.5327 0.6805 0.6295 0.271 Uiso 1 1 calc R U . . .
C97 C 0.3806(3) 0.2668(4) 0.5080(3) 0.179(5) Uani 1 1 d D U . . .
H97A H 0.3960 0.2547 0.5335 0.269 Uiso 1 1 calc R U . . .
H97B H 0.3667 0.2449 0.4898 0.269 Uiso 1 1 calc R U . . .
H97C H 0.3626 0.2863 0.5102 0.269 Uiso 1 1 calc R U . . .
C61 C 0.5902(4) -0.1883(3) 0.7713(4) 0.161(5) Uani 1 1 d . . . . .
H61A H 0.5942 -0.1663 0.7903 0.242 Uiso 1 1 calc R U . . .
H61B H 0.6088 -0.2102 0.7832 0.242 Uiso 1 1 calc R U . . .
H61C H 0.5647 -0.1994 0.7626 0.242 Uiso 1 1 calc R U . . .
C57 C 0.7394(3) -0.0094(4) 0.9351(3) 0.171(5) Uani 1 1 d . U . . .
H57A H 0.7347 0.0115 0.9509 0.257 Uiso 1 1 calc R U . . .
H57B H 0.7632 -0.0236 0.9509 0.257 Uiso 1 1 calc R U . . .
H57C H 0.7187 -0.0294 0.9259 0.257 Uiso 1 1 calc R U . . .
C43 C 0.5858(4) 0.2377(3) 0.7598(4) 0.171(4) Uani 1 1 d . U . . .
H43A H 0.5986 0.2373 0.7882 0.257 Uiso 1 1 calc R U . . .
H43B H 0.5626 0.2539 0.7513 0.257 Uiso 1 1 calc R U . . .
H43C H 0.6026 0.2499 0.7496 0.257 Uiso 1 1 calc R U . . .
C28 C 0.6496(4) 0.5822(4) 0.8930(3) 0.190(6) Uani 1 1 d . U . . .
H28A H 0.6267 0.5667 0.8888 0.285 Uiso 1 1 calc R U . . .
H28B H 0.6492 0.6088 0.9050 0.285 Uiso 1 1 calc R U . . .
H28C H 0.6719 0.5665 0.9102 0.285 Uiso 1 1 calc R U . . .
C42 C 0.5505(3) 0.3369(4) 0.7408(4) 0.152(4) Uani 1 1 d . U . . .
C95 C 0.8151(3) 0.3836(6) 0.8863(3) 0.113(6) Uani 0.596(17) 1 d . U P A 1
H95A H 0.7898 0.3904 0.8839 0.170 Uiso 0.596(17) 1 calc R U P A 1
H95B H 0.8325 0.4061 0.8996 0.170 Uiso 0.596(17) 1 calc R U P A 1
H95C H 0.8239 0.3582 0.9013 0.170 Uiso 0.596(17) 1 calc R U P A 1
C107 C 0.3837(3) 0.3234(4) 0.4676(3) 0.176(5) Uani 1 1 d . U . . .
H10A H 0.3622 0.3273 0.4739 0.264 Uiso 1 1 calc R U . . .
H10B H 0.3744 0.3155 0.4402 0.264 Uiso 1 1 calc R U . . .
H10C H 0.3981 0.3491 0.4722 0.264 Uiso 1 1 calc R U . . .
C99 C 0.6625(3) 0.4802(4) 0.6806(3) 0.167(5) Uani 1 1 d . . . . .
H99A H 0.6780 0.4605 0.6744 0.250 Uiso 1 1 calc R U . . .
H99B H 0.6780 0.4940 0.7051 0.250 Uiso 1 1 calc R U . . .
H99C H 0.6520 0.5006 0.6598 0.250 Uiso 1 1 calc R U . . .
C59 C 0.7673(3) 0.0494(3) 0.9198(4) 0.191(7) Uani 1 1 d . . . . .
H59A H 0.7778 0.0603 0.9025 0.286 Uiso 1 1 calc R U . . .
H59B H 0.7880 0.0414 0.9446 0.286 Uiso 1 1 calc R U . . .
H59C H 0.7519 0.0706 0.9244 0.286 Uiso 1 1 calc R U . . .
C27 C 0.6510(4) 0.5890(4) 0.8561(3) 0.159(5) Uani 1 1 d . . . . .
C86 C 0.4815(4) 0.6954(3) 0.6587(4) 0.178(5) Uani 1 1 d . U . . .
H86A H 0.4671 0.6798 0.6350 0.267 Uiso 1 1 calc R U . . .
H86B H 0.4815 0.7246 0.6524 0.267 Uiso 1 1 calc R U . . .
H86C H 0.4699 0.6920 0.6768 0.267 Uiso 1 1 calc R U . . .
C88 C 0.5424(4) 0.6923(4) 0.7215(3) 0.184(5) Uani 1 1 d . U . . .
H88A H 0.5379 0.6712 0.7374 0.277 Uiso 1 1 calc R U . . .
H88B H 0.5330 0.7189 0.7258 0.277 Uiso 1 1 calc R U . . .
H88C H 0.5695 0.6943 0.7287 0.277 Uiso 1 1 calc R U . . .
C109 C 0.8397(3) 0.3349(4) 0.8641(4) 0.200(6) Uani 1 1 d . U . . .
H10D H 0.8291 0.3164 0.8771 0.300 Uiso 1 1 calc R U . . .
H10E H 0.8658 0.3418 0.8819 0.300 Uiso 1 1 calc R U . . .
H10F H 0.8394 0.3213 0.8410 0.300 Uiso 1 1 calc R U . . .
C101 C 0.4213(3) 0.2566(4) 0.4743(3) 0.208(6) Uani 1 1 d D U . . .
H10G H 0.4419 0.2644 0.4675 0.313 Uiso 1 1 d R U . . .
H10H H 0.4299 0.2344 0.4936 0.313 Uiso 1 1 d R U . . .
H10I H 0.3997 0.2470 0.4509 0.313 Uiso 1 1 d R U . . .
C31 C 0.7129(5) 0.4311(5) 0.9560(4) 0.215(7) Uani 1 1 d . U . . .
H31A H 0.7254 0.4395 0.9397 0.322 Uiso 1 1 calc R U . . .
H31B H 0.7318 0.4284 0.9830 0.322 Uiso 1 1 calc R U . . .
H31C H 0.6942 0.4518 0.9544 0.322 Uiso 1 1 calc R U . . .
C60 C 0.6383(4) -0.1825(4) 0.7501(4) 0.178(5) Uani 1 1 d . U . . .
H60A H 0.6474 -0.1673 0.7337 0.267 Uiso 1 1 calc R U . . .
H60B H 0.6407 -0.2122 0.7469 0.267 Uiso 1 1 calc R U . . .
H60C H 0.6532 -0.1750 0.7774 0.267 Uiso 1 1 calc R U . . .
C64 C 0.5824(5) -0.1918(4) 0.6999(4) 0.129(6) Uani 0.617(18) 1 d . U P B 1
H64A H 0.5550 -0.1889 0.6852 0.193 Uiso 0.617(18) 1 calc R U P B 1
H64B H 0.5890 -0.2210 0.7038 0.193 Uiso 0.617(18) 1 calc R U P B 1
H64C H 0.5951 -0.1790 0.6853 0.193 Uiso 0.617(18) 1 calc R U P B 1
C44 C 0.5762(3) 0.1942(4) 0.7449(4) 0.144(3) Uani 1 1 d . U . . .
C40 C 0.5493(6) 0.3309(6) 0.7839(6) 0.272(9) Uani 1 1 d . U . . .
H40A H 0.5327 0.3079 0.7825 0.408 Uiso 1 1 calc R U . . .
H40B H 0.5397 0.3562 0.7905 0.408 Uiso 1 1 calc R U . . .
H40C H 0.5748 0.3253 0.8038 0.408 Uiso 1 1 calc R U . . .
C25 C 0.6859(5) 0.6050(6) 0.8529(5) 0.245(8) Uani 1 1 d . U . . .
H25A H 0.7084 0.5909 0.8719 0.367 Uiso 1 1 calc R U . . .
H25B H 0.6883 0.6346 0.8579 0.367 Uiso 1 1 calc R U . . .
H25C H 0.6837 0.5996 0.8267 0.367 Uiso 1 1 calc R U . . .
C26 C 0.6314(6) 0.6292(5) 0.8435(5) 0.256(9) Uani 1 1 d . U . . .
H26A H 0.6337 0.6385 0.8201 0.385 Uiso 1 1 calc R U . . .
H26B H 0.6431 0.6495 0.8642 0.385 Uiso 1 1 calc R U . . .
H26C H 0.6047 0.6260 0.8377 0.385 Uiso 1 1 calc R U . . .
C108 C 0.3219(4) 0.1185(7) 0.5483(4) 0.100(5) Uani 0.544(15) 1 d D U P C 1
H10J H 0.3262 0.1443 0.5629 0.150 Uiso 0.544(15) 1 calc R U P C 1
H10K H 0.3260 0.0952 0.5659 0.150 Uiso 0.544(15) 1 calc R U P C 1
H10L H 0.2959 0.1178 0.5280 0.150 Uiso 0.544(15) 1 calc R U P C 1
C92 C 0.3410(4) 0.1455(6) 0.4987(4) 0.110(5) Uani 0.544(15) 1 d D U P C 1
H92A H 0.3171 0.1382 0.4767 0.165 Uiso 0.544(15) 1 calc R U P C 1
H92B H 0.3616 0.1448 0.4906 0.165 Uiso 0.544(15) 1 calc R U P C 1
H92C H 0.3390 0.1731 0.5078 0.165 Uiso 0.544(15) 1 calc R U P C 1
C103 C 0.3439(5) 0.0728(6) 0.5094(6) 0.144(8) Uani 0.544(15) 1 d D U P C 1
H10M H 0.3451 0.0508 0.5274 0.216 Uiso 0.544(15) 1 calc R U P C 1
H10N H 0.3641 0.0690 0.5011 0.216 Uiso 0.544(15) 1 calc R U P C 1
H10O H 0.3193 0.0719 0.4866 0.216 Uiso 0.544(15) 1 calc R U P C 1
C93 C 0.3242(4) 0.0887(6) 0.5428(4) 0.086(5) Uani 0.456(15) 1 d D U P C 2
H93A H 0.3287 0.0958 0.5694 0.129 Uiso 0.456(15) 1 calc R U P C 2
H93B H 0.3305 0.0597 0.5417 0.129 Uiso 0.456(15) 1 calc R U P C 2
H93C H 0.2975 0.0933 0.5254 0.129 Uiso 0.456(15) 1 calc R U P C 2
C89 C 0.3307(4) 0.1566(6) 0.5358(6) 0.116(7) Uani 0.456(15) 1 d D U P C 2
H89A H 0.3048 0.1588 0.5156 0.174 Uiso 0.456(15) 1 calc R U P C 2
H89B H 0.3455 0.1801 0.5339 0.174 Uiso 0.456(15) 1 calc R U P C 2
H89C H 0.3305 0.1565 0.5614 0.174 Uiso 0.456(15) 1 calc R U P C 2
C90 C 0.3461(4) 0.1101(9) 0.4921(4) 0.107(7) Uani 0.456(15) 1 d D . P C 2
H90A H 0.3203 0.1019 0.4746 0.160 Uiso 0.456(15) 1 calc R U P C 2
H90B H 0.3638 0.0885 0.4925 0.160 Uiso 0.456(15) 1 calc R U P C 2
H90C H 0.3524 0.1359 0.4829 0.160 Uiso 0.456(15) 1 calc R U P C 2
C63 C 0.5454(6) -0.1860(6) 0.7118(8) 0.118(9) Uani 0.383(18) 1 d . U P B 2
H63A H 0.5329 -0.1833 0.7291 0.178 Uiso 0.383(18) 1 calc R U P B 2
H63B H 0.5437 -0.2146 0.7031 0.178 Uiso 0.383(18) 1 calc R U P B 2
H63C H 0.5329 -0.1680 0.6893 0.178 Uiso 0.383(18) 1 calc R U P B 2
C100 C 0.59456(14) 0.44860(17) 0.81771(15) 0.0646(13) Uani 1 1 d . . . . .
H10P H 0.5829 0.4537 0.8357 0.078 Uiso 1 1 calc R U . . .
H10Q H 0.5755 0.4345 0.7946 0.078 Uiso 1 1 calc R U . . .
C45 C 0.5273(4) 0.1862(5) 0.7037(5) 0.126(5) Uani 0.608(13) 1 d . U P D 2
H45A H 0.5227 0.2070 0.6836 0.189 Uiso 0.608(13) 1 calc R U P D 2
H45B H 0.5082 0.1887 0.7137 0.189 Uiso 0.608(13) 1 calc R U P D 2
H45C H 0.5259 0.1587 0.6925 0.189 Uiso 0.608(13) 1 calc R U P D 2
C10A C 0.8046(6) 0.4269(8) 0.8622(7) 0.125(9) Uani 0.404(17) 1 d . U P A 2
H10R H 0.7973 0.4447 0.8394 0.188 Uiso 0.404(17) 1 calc R U P A 2
H10S H 0.8274 0.4379 0.8834 0.188 Uiso 0.404(17) 1 calc R U P A 2
H10T H 0.7840 0.4258 0.8702 0.188 Uiso 0.404(17) 1 calc R U P A 2
C104 C 0.3881(6) -0.0886(7) 0.6021(7) 0.106(7) Uani 0.475(14) 1 d D U P E 1
H10U H 0.3961 -0.1069 0.6247 0.159 Uiso 0.475(14) 1 calc R U P E 1
H10V H 0.3674 -0.1015 0.5800 0.159 Uiso 0.475(14) 1 calc R U P E 1
H10W H 0.3796 -0.0624 0.6082 0.159 Uiso 0.475(14) 1 calc R U P E 1
C102 C 0.4401(6) -0.1266(5) 0.5881(6) 0.111(6) Uani 0.475(14) 1 d D U P E 1
H10X H 0.4567 -0.1203 0.5757 0.167 Uiso 0.475(14) 1 calc R U P E 1
H10Y H 0.4207 -0.1462 0.5722 0.167 Uiso 0.475(14) 1 calc R U P E 1
HJ H 0.4550 -0.1385 0.6139 0.167 Uiso 0.475(14) 1 calc R U P E 1
C105 C 0.4088(5) -0.0738(5) 0.5522(4) 0.129(7) Uani 0.475(14) 1 d D U P E 1
H10Z H 0.3960 -0.0472 0.5447 0.193 Uiso 0.475(14) 1 calc R U P E 1
HK H 0.3920 -0.0956 0.5363 0.193 Uiso 0.475(14) 1 calc R U P E 1
HL H 0.4318 -0.0735 0.5482 0.193 Uiso 0.475(14) 1 calc R U P E 1
C96 C 0.4298(7) -0.1081(7) 0.5720(7) 0.135(8) Uani 0.525(14) 1 d D U P E 2
H96A H 0.4268 -0.0948 0.5478 0.202 Uiso 0.525(14) 1 calc R U P E 2
H96B H 0.4142 -0.1331 0.5659 0.202 Uiso 0.525(14) 1 calc R U P E 2
H96C H 0.4564 -0.1155 0.5872 0.202 Uiso 0.525(14) 1 calc R U P E 2
C91 C 0.4238(5) -0.1158(5) 0.6304(5) 0.132(6) Uani 0.525(14) 1 d D U P E 2
H91A H 0.4488 -0.1288 0.6403 0.198 Uiso 0.525(14) 1 calc R U P E 2
H91B H 0.4043 -0.1371 0.6204 0.198 Uiso 0.525(14) 1 calc R U P E 2
H91C H 0.4214 -0.1008 0.6514 0.198 Uiso 0.525(14) 1 calc R U P E 2
C98 C 0.3800(3) -0.0674(6) 0.5849(6) 0.109(6) Uani 0.525(14) 1 d D U P E 2
H98A H 0.3793 -0.0590 0.6093 0.164 Uiso 0.525(14) 1 calc R U P E 2
H98B H 0.3619 -0.0898 0.5732 0.164 Uiso 0.525(14) 1 calc R U P E 2
H98C H 0.3732 -0.0440 0.5671 0.164 Uiso 0.525(14) 1 calc R U P E 2
C31A C 0.5620(4) 0.1734(4) 0.7686(4) 0.058(4) Uani 0.392(13) 1 d . . P D 3
H31D H 0.5367 0.1627 0.7524 0.087 Uiso 0.392(13) 1 calc R U P D 3
H31E H 0.5606 0.1926 0.7877 0.087 Uiso 0.392(13) 1 calc R U P D 3
H31F H 0.5788 0.1505 0.7821 0.087 Uiso 0.392(13) 1 calc R U P D 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti2 3.2101(11) . ?
Ti1 O009 2.113(3) . ?
Ti1 O00A 1.872(3) . ?
Ti1 O00B 2.106(3) 2_656 ?
Ti1 O00C 2.113(3) . ?
Ti1 O00H 1.828(3) . ?
Ti1 O00W 1.798(3) . ?
Ti4 Ti3 3.1353(11) . ?
Ti4 O00D 2.108(3) . ?
Ti4 O00E 2.091(3) . ?
Ti4 O00F 2.114(3) . ?
Ti4 O00G 1.881(3) . ?
Ti4 O00K 1.824(3) . ?
Ti4 O00Z 1.782(3) . ?
Ti5 Ti6 3.2296(13) . ?
Ti5 O00I 2.106(3) . ?
Ti5 O00L 2.115(3) . ?
Ti5 O00M 1.865(4) . ?
Ti5 O3 2.115(3) . ?
Ti5 O00O 1.838(3) . ?
Ti5 O00P 1.804(3) . ?
Ti2 Ti3 3.0811(11) . ?
Ti2 O00A 2.116(3) . ?
Ti2 O00C 1.994(3) . ?
Ti2 O00G 1.961(3) . ?
Ti2 O00S 1.753(3) . ?
Ti2 O00T 1.848(3) . ?
Ti2 O4 2.176(4) . ?
Ti3 O00A 1.909(3) . ?
Ti3 O00D 2.011(3) . ?
Ti3 O00G 2.019(3) . ?
Ti3 O2 1.966(4) . ?
Ti3 O010 1.799(3) . ?
Ti3 O7 2.046(4) . ?
Ti8 Ti7 3.1377(14) . ?
Ti8 O00J 2.094(3) . ?
Ti8 O00Q 1.836(3) . ?
Ti8 O00R 2.112(4) . ?
Ti8 O00V 2.102(3) . ?
Ti8 O00Y 1.873(4) . ?
Ti8 O011 1.780(4) . ?
Ti6 Ti7 3.0681(13) . ?
Ti6 O00M 2.117(3) . ?
Ti6 O3 2.015(4) . ?
Ti6 O00Y 1.938(4) . ?
Ti6 O015 1.819(4) . ?
Ti6 O016 2.212(5) . ?
Ti6 O01B 1.811(4) . ?
Ti7 O00M 1.917(4) . ?
Ti7 O00V 1.997(4) . ?
Ti7 O00Y 2.021(3) . ?
Ti7 O02K 1.836(5) . ?
Ti7 O1 1.710(6) . ?
Ti7 O03G 2.214(6) . ?
Ti7 C110 2.671(7) . ?
O009 C014 1.260(4) . ?
O00B Ti1 2.107(3) 2_656 ?
O00B C012 1.263(4) . ?
O00C C84 1.401(5) . ?
O00D C01C 1.394(5) . ?
O00E C019 1.255(6) . ?
O00F C01A 1.253(6) . ?
O00H C77 1.349(6) . ?
O00I C019 1.259(6) . ?
O00J C01D 1.255(4) . ?
O00K C01Z 1.367(5) . ?
O00L C01A 1.254(6) . ?
O3 C01T 1.381(5) . ?
O00O C01Q 1.370(5) . ?
O00P C01O 1.364(6) . ?
O00Q C8 1.363(6) . ?
O00R C017 1.233(4) . ?
O00S C043 1.456(7) . ?
O00T C02T 1.387(5) . ?
O4 C02J 1.232(6) . ?
O00V C21 1.402(6) . ?
O00W C70 1.348(6) . ?
O2 C02J 1.278(6) . ?
O00Z C02M 1.356(6) . ?
O010 C49 1.340(6) . ?
O011 C17 1.376(7) . ?
C012 O00B 1.263(4) 2_656 ?
C012 C014 1.529(9) . ?
O7 C44 1.123(11) . ?
C014 O009 1.260(4) 2_656 ?
O015 C02Z 1.417(6) . ?
O016 C110 1.235(7) . ?
C017 O00R 1.233(4) 2_656 ?
C017 C01D 1.529(10) . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C018 C50 1.522(6) . ?
C018 C01J 1.522(7) . ?
C019 C01A 1.530(6) . ?
O01B C04W 1.446(7) . ?
C01C C01J 1.378(7) . ?
C01C C02E 1.415(7) . ?
C01D O00J 1.255(4) 2_656 ?
C50 C49 1.398(7) . ?
C50 C51 1.384(6) . ?
C01F H01C 0.9900 . ?
C01F H01D 0.9900 . ?
C01F C7 1.552(7) . ?
C01F C02G 1.476(8) . ?
C49 C48 1.386(7) . ?
C01H C01Q 1.388(7) . ?
C01H C39 1.526(7) . ?
C01H C02B 1.401(7) . ?
C51 H51 0.9500 . ?
C51 C46 1.401(7) . ?
C01J C02R 1.391(6) . ?
C7 C8 1.354(7) . ?
C7 C6 1.392(7) . ?
C84 C01M 1.417(7) . ?
C84 C78 1.374(8) . ?
C01M C02A 1.508(8) . ?
C01M C82 1.391(7) . ?
C8 C9 1.447(7) . ?
C01O C01R 1.390(8) . ?
C01O C02Q 1.374(7) . ?
C01P C01Z 1.397(7) . ?
C01P C021 1.506(7) . ?
C01P C039 1.405(7) . ?
C01Q C02L 1.397(7) . ?
C01R C01S 1.396(7) . ?
C01R C029 1.546(7) . ?
C01S H01S 0.9500 . ?
C01S C03H 1.406(8) . ?
C01T C023 1.409(7) . ?
C01T C026 1.396(7) . ?
C38 C39 1.508(8) . ?
C38 C33 1.387(7) . ?
C38 C37 1.400(8) . ?
C76 C77 1.411(7) . ?
C76 C02W 1.488(8) . ?
C76 C75 1.368(8) . ?
C66 C70 1.391(8) . ?
C66 C71 1.525(8) . ?
C66 C67 1.403(8) . ?
C77 C72 1.391(8) . ?
C22 C21 1.369(8) . ?
C22 C23 1.400(8) . ?
C22 C100 1.515(8) . ?
C01Z C031 1.395(7) . ?
C020 C024 1.495(7) . ?
C020 C02Z 1.400(8) . ?
C020 C03N 1.407(7) . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C021 C036 1.507(8) . ?
C48 C47 1.384(7) . ?
C48 C02W 1.526(7) . ?
C023 C024 1.515(7) . ?
C023 C03P 1.395(7) . ?
C024 H02C 0.9900 . ?
C024 H02D 0.9900 . ?
C47 H47 0.9500 . ?
C47 C46 1.384(8) . ?
C026 C030 1.508(8) . ?
C026 C047 1.410(7) . ?
C69 C70 1.403(7) . ?
C69 C79 1.510(8) . ?
C69 C68 1.378(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C029 H02E 0.9900 . ?
C029 H02F 0.9900 . ?
C029 C02L 1.524(7) . ?
C02A H02G 0.9900 . ?
C02A H02H 0.9900 . ?
C02A C03B 1.503(8) . ?
C02B H02I 0.9500 . ?
C02B C03T 1.372(8) . ?
C46 C53 1.526(7) . ?
C36 C34 1.394(7) . ?
C36 C37 1.395(8) . ?
C36 C100 1.500(7) . ?
C02E C03D 1.522(7) . ?
C02E C03X 1.403(7) . ?
C02G C02Z 1.399(7) . ?
C02G C03F 1.404(7) . ?
C21 C19 1.401(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(8) . ?
C02J C04I 1.523(8) . ?
O02K C110 1.183(8) . ?
C02L C02S 1.393(7) . ?
C02M C035 1.391(8) . ?
C02M C037 1.408(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.523(7) . ?
C02O H02O 0.9500 . ?
C02O C03B 1.377(7) . ?
C02O C03O 1.401(9) . ?
C02P H02P 0.9500 . ?
C02P C02Q 1.393(7) . ?
C02P C03H 1.386(9) . ?
C02Q C030 1.525(8) . ?
C02R H02R 0.9500 . ?
C02R C048 1.393(8) . ?
C02S H02S 0.9500 . ?
C02S C03T 1.402(8) . ?
C02T C036 1.411(8) . ?
C02T C03B 1.403(8) . ?
C78 C79 1.534(8) . ?
C78 C80 1.398(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(8) . ?
C02W H02J 0.9900 . ?
C02W H02K 0.9900 . ?
C67 H67 0.9500 . ?
C67 C65 1.410(9) . ?
C5 C10 1.391(8) . ?
C5 C1 1.542(7) . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C031 C03I 1.525(8) . ?
C031 C040 1.411(7) . ?
C032 H032 0.9500 . ?
C032 C035 1.386(7) . ?
C032 C03Q 1.419(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(7) . ?
C9 C11 1.505(8) . ?
C035 C03D 1.525(8) . ?
C036 C03U 1.413(7) . ?
C037 C03A 1.404(8) . ?
C037 C03I 1.495(8) . ?
O1 C37 1.314(7) . ?
C039 H039 0.9500 . ?
C039 C04F 1.385(8) . ?
C03A H03C 0.9500 . ?
C03A C03Q 1.376(8) . ?
C03D H03D 0.9900 . ?
C03D H03E 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C03F H03F 0.9500 . ?
C03F C03Z 1.391(9) . ?
O03G C42 1.334(12) . ?
C03H C04J 1.537(8) . ?
C03I H03G 0.9900 . ?
C03I H03H 0.9900 . ?
C33 H33 0.9500 . ?
C33 C35 1.393(8) . ?
C68 H68 0.9500 . ?
C68 C65 1.393(9) . ?
C72 C73 1.382(8) . ?
C03N H03N 0.9500 . ?
C03N C03Z 1.369(9) . ?
C03O C03U 1.375(9) . ?
C03O C04E 1.554(7) . ?
C03P H03P 0.9500 . ?
C03P C04N 1.377(9) . ?
C03Q C04L 1.543(8) . ?
C110 C99 1.622(11) . ?
C75 H75 0.9500 . ?
C75 C74 1.378(10) . ?
C03T C052 1.556(7) . ?
C03U H03U 0.9500 . ?
C35 C29 1.521(8) . ?
C19 C18 1.527(9) . ?
C19 C20 1.377(9) . ?
C03X H03X 0.9500 . ?
C03X C048 1.398(8) . ?
C65 C62 1.527(10) . ?
C03Z C106 1.545(9) . ?
C040 H040 0.9500 . ?
C040 C04F 1.385(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(10) . ?
C82 H82 0.9500 . ?
C82 C81 1.404(10) . ?
C043 H043 1.0000 . ?
C043 C83 1.501(9) . ?
C043 C04O 1.470(11) . ?
C1 C2 1.555(10) . ?
C1 C3 1.500(10) . ?
C1 C4 1.501(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.388(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C16 1.502(11) . ?
C047 H047 0.9500 . ?
C047 C04N 1.382(9) . ?
C048 C051 1.535(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C17 C16 1.407(9) . ?
C17 C12 1.379(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(10) . ?
C16 C15 1.368(10) . ?
C53 C55 1.588(13) . ?
C53 C52 1.509(10) . ?
C53 C54 1.520(11) . ?
C04E C108 1.490(14) . ?
C04E C92 1.466(14) . ?
C04E C103 1.578(17) . ?
C04E C93 1.530(15) . ?
C04E C89 1.561(16) . ?
C04E C90 1.425(14) . ?
C04F C04K 1.581(8) . ?
C04G H04A 0.9800 . ?
C04G H04B 0.9800 . ?
C04G H04C 0.9800 . ?
C04G C056 1.547(11) . ?
C81 C94 1.552(9) . ?
C04I H04D 0.9800 . ?
C04I H04E 0.9800 . ?
C04I H04F 0.9800 . ?
C04J C053 1.450(11) . ?
C04J C05C 1.542(10) . ?
C04J C05W 1.545(10) . ?
C04K C04V 1.519(11) . ?
C04K C04Y 1.566(11) . ?
C04K C05E 1.515(10) . ?
C04L C05A 1.519(12) . ?
C04L C05G 1.542(11) . ?
C04L C05U 1.444(13) . ?
C04M H04G 0.9800 . ?
C04M H04H 0.9800 . ?
C04M H04I 0.9800 . ?
C04M C051 1.511(10) . ?
C04N C056 1.544(8) . ?
C04O H04J 0.9800 . ?
C04O H04K 0.9800 . ?
C04O H04L 0.9800 . ?
C04P H04M 0.9800 . ?
C04P H04N 0.9800 . ?
C04P H04O 0.9800 . ?
C04P C051 1.518(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.456(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C04T H04P 0.9800 . ?
C04T H04Q 0.9800 . ?
C04T H04R 0.9800 . ?
C04T C04W 1.467(12) . ?
C20 H20 0.9500 . ?
C20 C24 1.382(10) . ?
C04V H04S 0.9800 . ?
C04V H04T 0.9800 . ?
C04V H04U 0.9800 . ?
C04W H04W 1.0000 . ?
C04W C059 1.483(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C04Y H04V 0.9800 . ?
C04Y H04X 0.9800 . ?
C04Y H04Y 0.9800 . ?
C12 C13 1.412(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(10) . ?
C051 C05L 1.550(11) . ?
C052 C05T 1.455(11) . ?
C052 C95 1.345(13) . ?
C052 C109 1.689(17) . ?
C052 C10A 1.71(3) . ?
C053 H05A 0.9800 . ?
C053 H05B 0.9800 . ?
C053 H05C 0.9800 . ?
C054 H05D 0.9800 . ?
C054 H05E 0.9800 . ?
C054 H05F 0.9800 . ?
C054 C056 1.481(12) . ?
C055 H2 0.9800 . ?
C055 H 0.9800 . ?
C055 HA 0.9800 . ?
C055 C05I 1.438(11) . ?
C056 C05S 1.523(13) . ?
C74 C56 1.534(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C059 H05G 0.9800 . ?
C059 H05H 0.9800 . ?
C059 H05I 0.9800 . ?
C05A H05J 0.9800 . ?
C05A H05K 0.9800 . ?
C05A H05L 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.373(12) . ?
C05C H05M 0.9800 . ?
C05C H05N 0.9800 . ?
C05C H05O 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C05E H05P 0.9800 . ?
C05E H05Q 0.9800 . ?
C05E H05R 0.9800 . ?
C24 C27 1.516(10) . ?
C05G H05S 0.9800 . ?
C05G H05T 0.9800 . ?
C05G H05U 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.485(10) . ?
C05I N05P 1.155(10) . ?
C106 C97 1.649(15) . ?
C106 C107 1.465(12) . ?
C106 C101 1.507(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C05L H05V 0.9800 . ?
C05L H05W 0.9800 . ?
C05L H05X 0.9800 . ?
C14 C87 1.564(12) . ?
C62 C61 1.471(14) . ?
C62 C60 1.602(15) . ?
C62 C64 1.469(16) . ?
C62 C63 1.82(2) . ?
C87 C85 1.512(16) . ?
C87 C86 1.477(16) . ?
C87 C88 1.585(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C29 1.386(11) . ?
C29 C31 1.632(17) . ?
C05S H05Y 0.9800 . ?
C05S HB 0.9800 . ?
C05S HC 0.9800 . ?
C05T H05Z 0.9800 . ?
C05T HD 0.9800 . ?
C05T HE 0.9800 . ?
C05U H05 0.9800 . ?
C05U HF 0.9800 . ?
C05U HG 0.9800 . ?
C94 C104 1.399(15) . ?
C94 C102 1.74(2) . ?
C94 C105 1.456(17) . ?
C94 C96 1.372(18) . ?
C94 C91 1.750(19) . ?
C94 C98 1.483(16) . ?
C05W H1 0.9800 . ?
C05W HH 0.9800 . ?
C05W HI 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C56 1.419(14) . ?
C56 C57 1.520(16) . ?
C56 C59 1.566(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.475(16) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.509(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.449(16) . ?
C42 C40 1.67(2) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C27 C25 1.520(19) . ?
C27 C26 1.49(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C101 H10G 0.9801 . ?
C101 H10H 0.9799 . ?
C101 H10I 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C44 C45 1.903(19) . ?
C44 C31A 1.421(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C100 H10P 0.9900 . ?
C100 H10Q 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C10A H10R 0.9800 . ?
C10A H10S 0.9800 . ?
C10A H10T 0.9800 . ?
C104 H10U 0.9800 . ?
C104 H10V 0.9800 . ?
C104 H10W 0.9800 . ?
C102 H10X 0.9800 . ?
C102 H10Y 0.9800 . ?
C102 HJ 0.9800 . ?
C105 H10Z 0.9800 . ?
C105 HK 0.9800 . ?
C105 HL 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O009 Ti1 Ti2 88.14(8) . . ?
O009 Ti1 O00C 91.24(12) . . ?
O00A Ti1 Ti2 39.06(8) . . ?
O00A Ti1 O009 86.60(13) . . ?
O00A Ti1 O00B 154.81(12) . 2_656 ?
O00A Ti1 O00C 76.35(12) . . ?
O00B Ti1 Ti2 120.06(8) 2_656 . ?
O00B Ti1 O009 77.33(11) 2_656 . ?
O00B Ti1 O00C 84.64(12) 2_656 . ?
O00C Ti1 Ti2 37.30(9) . . ?
O00H Ti1 Ti2 141.93(11) . . ?
O00H Ti1 O009 88.03(13) . . ?
O00H Ti1 O00A 102.89(13) . . ?
O00H Ti1 O00B 95.89(13) . 2_656 ?
O00H Ti1 O00C 178.98(15) . . ?
O00W Ti1 Ti2 99.24(11) . . ?
O00W Ti1 O009 166.02(14) . . ?
O00W Ti1 O00A 106.63(15) . . ?
O00W Ti1 O00B 88.69(13) . 2_656 ?
O00W Ti1 O00C 87.62(14) . . ?
O00W Ti1 O00H 93.26(14) . . ?
O00D Ti4 Ti3 39.31(8) . . ?
O00D Ti4 O00F 82.52(12) . . ?
O00E Ti4 Ti3 82.47(9) . . ?
O00E Ti4 O00D 87.94(12) . . ?
O00E Ti4 O00F 77.40(12) . . ?
O00F Ti4 Ti3 118.84(9) . . ?
O00G Ti4 Ti3 38.02(8) . . ?
O00G Ti4 O00D 76.07(12) . . ?
O00G Ti4 O00E 92.01(13) . . ?
O00G Ti4 O00F 156.46(12) . . ?
O00K Ti4 Ti3 139.90(11) . . ?
O00K Ti4 O00D 173.64(15) . . ?
O00K Ti4 O00E 85.74(13) . . ?
O00K Ti4 O00F 95.42(14) . . ?
O00K Ti4 O00G 104.80(14) . . ?
O00Z Ti4 Ti3 107.25(12) . . ?
O00Z Ti4 O00D 92.50(14) . . ?
O00Z Ti4 O00E 164.86(15) . . ?
O00Z Ti4 O00F 87.64(14) . . ?
O00Z Ti4 O00G 102.79(15) . . ?
O00Z Ti4 O00K 93.43(15) . . ?
O00I Ti5 Ti6 86.15(9) . . ?
O00I Ti5 O00L 77.22(12) . . ?
O00I Ti5 O3 91.00(13) . . ?
O00L Ti5 Ti6 118.73(9) . . ?
O00M Ti5 Ti6 38.50(9) . . ?
O00M Ti5 O00I 87.70(15) . . ?
O00M Ti5 O00L 154.39(14) . . ?
O00M Ti5 O3 75.77(13) . . ?
O3 Ti5 Ti6 37.48(9) . . ?
O3 Ti5 O00L 83.81(13) . . ?
O00O Ti5 Ti6 141.88(11) . . ?
O00O Ti5 O00I 86.69(13) . . ?
O00O Ti5 O00L 95.94(14) . . ?
O00O Ti5 O00M 103.83(14) . . ?
O00O Ti5 O3 177.67(14) . . ?
O00P Ti5 Ti6 102.29(12) . . ?
O00P Ti5 O00I 165.47(15) . . ?
O00P Ti5 O00L 88.31(14) . . ?
O00P Ti5 O00M 106.30(16) . . ?
O00P Ti5 O3 88.79(14) . . ?
O00P Ti5 O00O 93.53(14) . . ?
Ti3 Ti2 Ti1 70.79(3) . . ?
O00A Ti2 Ti1 33.89(9) . . ?
O00A Ti2 Ti3 37.62(8) . . ?
O00A Ti2 O4 79.23(12) . . ?
O00C Ti2 Ti1 39.94(8) . . ?
O00C Ti2 Ti3 110.03(8) . . ?
O00C Ti2 O00A 73.82(12) . . ?
O00C Ti2 O4 87.29(14) . . ?
O00G Ti2 Ti1 109.59(9) . . ?
O00G Ti2 Ti3 39.96(9) . . ?
O00G Ti2 O00A 75.71(12) . . ?
O00G Ti2 O00C 149.52(12) . . ?
O00G Ti2 O4 86.16(14) . . ?
O00S Ti2 Ti1 135.77(14) . . ?
O00S Ti2 Ti3 139.35(12) . . ?
O00S Ti2 O00A 159.92(16) . . ?
O00S Ti2 O00C 98.50(16) . . ?
O00S Ti2 O00G 109.96(16) . . ?
O00S Ti2 O00T 93.92(15) . . ?
O00S Ti2 O4 81.92(15) . . ?
O00T Ti2 Ti1 102.05(11) . . ?
O00T Ti2 Ti3 111.50(11) . . ?
O00T Ti2 O00A 105.01(13) . . ?
O00T Ti2 O00C 94.38(15) . . ?
O00T Ti2 O00G 94.33(15) . . ?
O00T Ti2 O4 175.72(13) . . ?
O4 Ti2 Ti1 81.75(10) . . ?
O4 Ti2 Ti3 71.49(9) . . ?
Ti2 Ti3 Ti4 72.80(3) . . ?
O00A Ti3 Ti4 114.23(9) . . ?
O00A Ti3 Ti2 42.59(8) . . ?
O00A Ti3 O00D 151.40(12) . . ?
O00A Ti3 O00G 79.20(12) . . ?
O00A Ti3 O2 86.19(14) . . ?
O00A Ti3 O7 91.16(15) . . ?
O00D Ti3 Ti4 41.59(9) . . ?
O00D Ti3 Ti2 109.32(9) . . ?
O00D Ti3 O00G 75.38(12) . . ?
O00D Ti3 O7 99.67(15) . . ?
O00G Ti3 Ti4 35.03(9) . . ?
O00G Ti3 Ti2 38.61(9) . . ?
O00G Ti3 O7 85.62(15) . . ?
O2 Ti3 Ti4 101.22(11) . . ?
O2 Ti3 Ti2 84.65(10) . . ?
O2 Ti3 O00D 85.44(15) . . ?
O2 Ti3 O00G 99.82(14) . . ?
O2 Ti3 O7 173.38(16) . . ?
O010 Ti3 Ti4 132.52(13) . . ?
O010 Ti3 Ti2 154.02(13) . . ?
O010 Ti3 O00A 111.44(15) . . ?
O010 Ti3 O00D 96.39(15) . . ?
O010 Ti3 O00G 163.21(17) . . ?
O010 Ti3 O2 93.98(17) . . ?
O010 Ti3 O7 81.34(18) . . ?
O7 Ti3 Ti4 85.40(11) . . ?
O7 Ti3 Ti2 97.50(12) . . ?
O00J Ti8 Ti7 83.90(9) . . ?
O00J Ti8 O00R 77.43(13) . . ?
O00J Ti8 O00V 89.17(14) . . ?
O00Q Ti8 Ti7 140.54(13) . . ?
O00Q Ti8 O00J 84.40(14) . . ?
O00Q Ti8 O00R 94.18(16) . . ?
O00Q Ti8 O00V 173.53(16) . . ?
O00Q Ti8 O00Y 104.89(16) . . ?
O00R Ti8 Ti7 119.61(9) . . ?
O00V Ti8 Ti7 38.84(10) . . ?
O00V Ti8 O00R 83.61(14) . . ?
O00Y Ti8 Ti7 37.95(10) . . ?
O00Y Ti8 O00J 90.90(14) . . ?
O00Y Ti8 O00R 156.62(13) . . ?
O00Y Ti8 O00V 75.95(14) . . ?
O011 Ti8 Ti7 105.75(15) . . ?
O011 Ti8 O00J 165.35(18) . . ?
O011 Ti8 O00Q 94.32(17) . . ?
O011 Ti8 O00R 88.13(17) . . ?
O011 Ti8 O00V 91.70(16) . . ?
O011 Ti8 O00Y 103.50(18) . . ?
Ti7 Ti6 Ti5 70.75(3) . . ?
O00M Ti6 Ti5 33.27(9) . . ?
O00M Ti6 Ti7 38.13(10) . . ?
O00M Ti6 O016 81.23(16) . . ?
O3 Ti6 Ti5 39.67(9) . . ?
O3 Ti6 Ti7 108.79(9) . . ?
O3 Ti6 O00M 72.74(13) . . ?
O3 Ti6 O016 87.62(17) . . ?
O00Y Ti6 Ti5 109.05(10) . . ?
O00Y Ti6 Ti7 40.19(10) . . ?
O00Y Ti6 O00M 75.83(14) . . ?
O00Y Ti6 O3 148.49(14) . . ?
O00Y Ti6 O016 85.52(16) . . ?
O015 Ti6 Ti5 103.49(15) . . ?
O015 Ti6 Ti7 116.80(15) . . ?
O015 Ti6 O00M 109.29(18) . . ?
O015 Ti6 O3 96.05(18) . . ?
O015 Ti6 O00Y 96.24(18) . . ?
O015 Ti6 O016 169.46(19) . . ?
O016 Ti6 Ti5 85.65(13) . . ?
O016 Ti6 Ti7 70.93(12) . . ?
O01B Ti6 Ti5 138.64(17) . . ?
O01B Ti6 Ti7 136.21(17) . . ?
O01B Ti6 O00M 159.68(19) . . ?
O01B Ti6 O3 100.97(19) . . ?
O01B Ti6 O00Y 107.8(2) . . ?
O01B Ti6 O015 90.4(2) . . ?
O01B Ti6 O016 79.2(2) . . ?
Ti6 Ti7 Ti8 71.98(3) . . ?
O00M Ti7 Ti8 113.33(10) . . ?
O00M Ti7 Ti6 42.97(10) . . ?
O00M Ti7 O00V 151.99(14) . . ?
O00M Ti7 O00Y 78.58(14) . . ?
O00M Ti7 O03G 87.0(2) . . ?
O00M Ti7 C110 75.77(19) . . ?
O00V Ti7 Ti8 41.30(10) . . ?
O00V Ti7 Ti6 109.08(10) . . ?
O00V Ti7 O00Y 75.23(14) . . ?
O00V Ti7 O03G 98.5(2) . . ?
O00V Ti7 C110 90.5(2) . . ?
O00Y Ti7 Ti8 34.75(10) . . ?
O00Y Ti7 Ti6 38.22(10) . . ?
O00Y Ti7 O03G 81.14(18) . . ?
O00Y Ti7 C110 81.31(17) . . ?
O02K Ti7 Ti8 101.22(19) . . ?
O02K Ti7 Ti6 85.79(19) . . ?
O02K Ti7 O00M 88.9(2) . . ?
O02K Ti7 O00V 86.4(2) . . ?
O02K Ti7 O00Y 101.0(2) . . ?
O02K Ti7 O03G 175.0(2) . . ?
O02K Ti7 C110 21.8(2) . . ?
O1 Ti7 Ti8 127.9(2) . . ?
O1 Ti7 Ti6 152.3(2) . . ?
O1 Ti7 O00M 110.9(2) . . ?
O1 Ti7 O00V 96.9(2) . . ?
O1 Ti7 O00Y 151.6(2) . . ?
O1 Ti7 O02K 105.8(3) . . ?
O1 Ti7 O03G 73.0(3) . . ?
O1 Ti7 C110 126.5(3) . . ?
O03G Ti7 Ti8 83.10(15) . . ?
O03G Ti7 Ti6 93.28(16) . . ?
O03G Ti7 C110 157.5(2) . . ?
C110 Ti7 Ti8 90.40(16) . . ?
C110 Ti7 Ti6 64.26(13) . . ?
C014 O009 Ti1 115.1(3) . . ?
Ti1 O00A Ti2 107.05(13) . . ?
Ti1 O00A Ti3 149.23(16) . . ?
Ti3 O00A Ti2 99.79(13) . . ?
C012 O00B Ti1 115.4(3) . 2_656 ?
Ti2 O00C Ti1 102.76(13) . . ?
C84 O00C Ti1 129.4(3) . . ?
C84 O00C Ti2 127.8(3) . . ?
Ti3 O00D Ti4 99.10(12) . . ?
C01C O00D Ti4 132.2(3) . . ?
C01C O00D Ti3 128.5(3) . . ?
C019 O00E Ti4 115.5(3) . . ?
C01A O00F Ti4 115.1(3) . . ?
Ti4 O00G Ti2 147.49(16) . . ?
Ti4 O00G Ti3 106.95(14) . . ?
Ti2 O00G Ti3 101.43(14) . . ?
C77 O00H Ti1 137.0(3) . . ?
C019 O00I Ti5 115.1(3) . . ?
C01D O00J Ti8 114.4(3) . . ?
C01Z O00K Ti4 132.0(3) . . ?
C01A O00L Ti5 115.5(3) . . ?
Ti5 O00M Ti6 108.23(15) . . ?
Ti5 O00M Ti7 149.39(19) . . ?
Ti7 O00M Ti6 98.90(15) . . ?
Ti6 O3 Ti5 102.85(14) . . ?
C01T O3 Ti5 133.0(3) . . ?
C01T O3 Ti6 124.1(3) . . ?
C01Q O00O Ti5 133.0(3) . . ?
C01O O00P Ti5 137.4(3) . . ?
C8 O00Q Ti8 133.8(3) . . ?
C017 O00R Ti8 115.3(3) . . ?
C043 O00S Ti2 150.9(4) . . ?
C02T O00T Ti2 132.1(3) . . ?
C02J O4 Ti2 133.0(3) . . ?
Ti7 O00V Ti8 99.86(16) . . ?
C21 O00V Ti8 130.4(3) . . ?
C21 O00V Ti7 129.7(3) . . ?
C70 O00W Ti1 141.3(3) . . ?
C02J O2 Ti3 125.0(3) . . ?
Ti8 O00Y Ti6 146.29(19) . . ?
Ti8 O00Y Ti7 107.29(16) . . ?
Ti6 O00Y Ti7 101.59(16) . . ?
C02M O00Z Ti4 139.8(3) . . ?
C49 O010 Ti3 152.3(4) . . ?
C17 O011 Ti8 137.9(4) . . ?
O00B C012 O00B 128.3(6) . 2_656 ?
O00B C012 C014 115.9(3) . . ?
O00B C012 C014 115.9(3) 2_656 . ?
C44 O7 Ti3 161.1(7) . . ?
O009 C014 O009 127.6(6) . 2_656 ?
O009 C014 C012 116.2(3) . . ?
O009 C014 C012 116.2(3) 2_656 . ?
C02Z O015 Ti6 134.1(4) . . ?
C110 O016 Ti6 123.5(4) . . ?
O00R C017 O00R 128.5(7) 2_656 . ?
O00R C017 C01D 115.7(3) 2_656 . ?
O00R C017 C01D 115.7(3) . . ?
H01A C018 H01B 107.4 . . ?
C50 C018 H01A 108.4 . . ?
C50 C018 H01B 108.4 . . ?
C01J C018 H01A 108.4 . . ?
C01J C018 H01B 108.4 . . ?
C01J C018 C50 115.6(4) . . ?
O00E C019 O00I 127.3(4) . . ?
O00E C019 C01A 116.3(4) . . ?
O00I C019 C01A 116.4(4) . . ?
O00F C01A O00L 128.6(4) . . ?
O00F C01A C019 115.7(4) . . ?
O00L C01A C019 115.7(4) . . ?
C04W O01B Ti6 155.8(5) . . ?
O00D C01C C02E 119.9(4) . . ?
C01J C01C O00D 119.1(4) . . ?
C01J C01C C02E 121.0(4) . . ?
O00J C01D O00J 126.4(6) 2_656 . ?
O00J C01D C017 116.8(3) 2_656 . ?
O00J C01D C017 116.8(3) . . ?
C49 C50 C018 120.7(4) . . ?
C51 C50 C018 121.1(4) . . ?
C51 C50 C49 118.2(4) . . ?
H01C C01F H01D 107.1 . . ?
C7 C01F H01C 107.6 . . ?
C7 C01F H01D 107.6 . . ?
C02G C01F H01C 107.6 . . ?
C02G C01F H01D 107.6 . . ?
C02G C01F C7 118.7(5) . . ?
O010 C49 C50 120.3(4) . . ?
O010 C49 C48 118.7(4) . . ?
C48 C49 C50 121.0(4) . . ?
C01Q C01H C39 119.9(4) . . ?
C01Q C01H C02B 117.6(4) . . ?
C02B C01H C39 122.2(4) . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C46 121.7(5) . . ?
C46 C51 H51 119.1 . . ?
C01C C01J C018 122.1(4) . . ?
C01C C01J C02R 120.5(5) . . ?
C02R C01J C018 117.4(4) . . ?
C8 C7 C01F 119.5(4) . . ?
C8 C7 C6 119.3(5) . . ?
C6 C7 C01F 121.0(5) . . ?
O00C C84 C01M 117.0(5) . . ?
C78 C84 O00C 121.3(4) . . ?
C78 C84 C01M 121.7(4) . . ?
C84 C01M C02A 122.4(4) . . ?
C82 C01M C84 117.3(5) . . ?
C82 C01M C02A 120.3(5) . . ?
O00Q C8 C9 119.2(4) . . ?
C7 C8 O00Q 118.8(4) . . ?
C7 C8 C9 122.0(4) . . ?
O00P C01O C01R 118.6(4) . . ?
O00P C01O C02Q 119.2(5) . . ?
C02Q C01O C01R 122.1(5) . . ?
C01Z C01P C021 119.8(4) . . ?
C01Z C01P C039 118.4(5) . . ?
C039 C01P C021 121.6(5) . . ?
O00O C01Q C01H 117.1(4) . . ?
O00O C01Q C02L 120.8(4) . . ?
C01H C01Q C02L 122.1(4) . . ?
C01O C01R C01S 117.7(5) . . ?
C01O C01R C029 122.8(4) . . ?
C01S C01R C029 118.7(5) . . ?
C01R C01S H01S 119.0 . . ?
C01R C01S C03H 121.9(6) . . ?
C03H C01S H01S 119.0 . . ?
O3 C01T C023 118.1(4) . . ?
O3 C01T C026 120.6(4) . . ?
C026 C01T C023 121.2(4) . . ?
C33 C38 C39 122.6(5) . . ?
C33 C38 C37 117.3(5) . . ?
C37 C38 C39 119.8(4) . . ?
C77 C76 C02W 120.2(4) . . ?
C75 C76 C77 119.2(5) . . ?
C75 C76 C02W 120.4(5) . . ?
C70 C66 C71 121.3(5) . . ?
C70 C66 C67 117.8(5) . . ?
C67 C66 C71 120.5(5) . . ?
O00H C77 C76 117.1(5) . . ?
O00H C77 C72 121.7(4) . . ?
C72 C77 C76 121.2(4) . . ?
C21 C22 C23 118.7(6) . . ?
C21 C22 C100 122.9(5) . . ?
C23 C22 C100 118.3(5) . . ?
O00K C01Z C01P 117.2(4) . . ?
O00K C01Z C031 120.8(4) . . ?
C031 C01Z C01P 122.0(4) . . ?
C02Z C020 C024 122.0(4) . . ?
C02Z C020 C03N 118.0(5) . . ?
C03N C020 C024 120.0(5) . . ?
C01P C021 H02A 108.1 . . ?
C01P C021 H02B 108.1 . . ?
H02A C021 H02B 107.3 . . ?
C036 C021 C01P 116.7(5) . . ?
C036 C021 H02A 108.1 . . ?
C036 C021 H02B 108.1 . . ?
C49 C48 C02W 119.4(4) . . ?
C47 C48 C49 117.8(5) . . ?
C47 C48 C02W 122.7(4) . . ?
C01T C023 C024 121.8(4) . . ?
C03P C023 C01T 117.3(5) . . ?
C03P C023 C024 121.0(5) . . ?
C020 C024 C023 114.5(4) . . ?
C020 C024 H02C 108.6 . . ?
C020 C024 H02D 108.6 . . ?
C023 C024 H02C 108.6 . . ?
C023 C024 H02D 108.6 . . ?
H02C C024 H02D 107.6 . . ?
C48 C47 H47 118.6 . . ?
C48 C47 C46 122.8(5) . . ?
C46 C47 H47 118.6 . . ?
C01T C026 C030 124.4(4) . . ?
C01T C026 C047 117.8(5) . . ?
C047 C026 C030 117.9(5) . . ?
C70 C69 C79 120.3(5) . . ?
C68 C69 C70 117.9(5) . . ?
C68 C69 C79 121.8(5) . . ?
C01H C39 H39A 107.8 . . ?
C01H C39 H39B 107.8 . . ?
C38 C39 C01H 117.8(5) . . ?
C38 C39 H39A 107.8 . . ?
C38 C39 H39B 107.8 . . ?
H39A C39 H39B 107.2 . . ?
C01R C029 H02E 107.5 . . ?
C01R C029 H02F 107.5 . . ?
H02E C029 H02F 107.0 . . ?
C02L C029 C01R 119.4(5) . . ?
C02L C029 H02E 107.5 . . ?
C02L C029 H02F 107.5 . . ?
C01M C02A H02G 108.8 . . ?
C01M C02A H02H 108.8 . . ?
H02G C02A H02H 107.7 . . ?
C03B C02A C01M 113.8(4) . . ?
C03B C02A H02G 108.8 . . ?
C03B C02A H02H 108.8 . . ?
C01H C02B H02I 118.7 . . ?
C03T C02B C01H 122.6(5) . . ?
C03T C02B H02I 118.7 . . ?
C51 C46 C53 123.4(5) . . ?
C47 C46 C51 117.1(4) . . ?
C47 C46 C53 119.4(5) . . ?
C34 C36 C37 117.2(5) . . ?
C34 C36 C100 120.4(5) . . ?
C37 C36 C100 122.3(5) . . ?
C01C C02E C03D 125.4(4) . . ?
C03X C02E C01C 116.4(5) . . ?
C03X C02E C03D 118.1(5) . . ?
O00W C70 C66 118.7(5) . . ?
O00W C70 C69 119.2(5) . . ?
C66 C70 C69 122.0(5) . . ?
C02Z C02G C01F 121.7(5) . . ?
C02Z C02G C03F 116.7(6) . . ?
C03F C02G C01F 121.6(5) . . ?
C22 C21 O00V 117.8(5) . . ?
C22 C21 C19 121.9(5) . . ?
C19 C21 O00V 120.3(5) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C5 C6 H6 119.2 . . ?
O4 C02J O2 124.3(5) . . ?
O4 C02J C04I 119.0(5) . . ?
O2 C02J C04I 116.6(5) . . ?
C110 O02K Ti7 123.0(5) . . ?
C01Q C02L C029 122.9(4) . . ?
C02S C02L C01Q 117.6(4) . . ?
C02S C02L C029 119.0(4) . . ?
O00Z C02M C035 117.8(5) . . ?
O00Z C02M C037 118.8(5) . . ?
C035 C02M C037 123.4(5) . . ?
C66 C71 H71A 106.8 . . ?
C66 C71 H71B 106.8 . . ?
H71A C71 H71B 106.6 . . ?
C72 C71 C66 122.2(5) . . ?
C72 C71 H71A 106.8 . . ?
C72 C71 H71B 106.8 . . ?
C03B C02O H02O 118.9 . . ?
C03B C02O C03O 122.3(6) . . ?
C03O C02O H02O 118.9 . . ?
C02Q C02P H02P 119.2 . . ?
C03H C02P H02P 119.2 . . ?
C03H C02P C02Q 121.7(5) . . ?
C01O C02Q C02P 118.9(5) . . ?
C01O C02Q C030 120.2(5) . . ?
C02P C02Q C030 120.8(5) . . ?
C01J C02R H02R 119.3 . . ?
C01J C02R C048 121.3(5) . . ?
C048 C02R H02R 119.3 . . ?
C02L C02S H02S 119.0 . . ?
C02L C02S C03T 122.0(5) . . ?
C03T C02S H02S 119.0 . . ?
O00T C02T C036 119.5(5) . . ?
O00T C02T C03B 119.9(5) . . ?
C03B C02T C036 120.6(4) . . ?
C84 C78 C79 122.8(4) . . ?
C84 C78 C80 118.6(5) . . ?
C80 C78 C79 118.6(5) . . ?
C36 C34 H34 118.7 . . ?
C35 C34 C36 122.6(5) . . ?
C35 C34 H34 118.7 . . ?
C76 C02W C48 116.8(5) . . ?
C76 C02W H02J 108.1 . . ?
C76 C02W H02K 108.1 . . ?
C48 C02W H02J 108.1 . . ?
C48 C02W H02K 108.1 . . ?
H02J C02W H02K 107.3 . . ?
C66 C67 H67 119.2 . . ?
C66 C67 C65 121.6(6) . . ?
C65 C67 H67 119.2 . . ?
C6 C5 C10 117.7(5) . . ?
C6 C5 C1 122.3(5) . . ?
C10 C5 C1 119.9(5) . . ?
C020 C02Z O015 117.8(5) . . ?
C02G C02Z O015 119.7(5) . . ?
C02G C02Z C020 122.1(5) . . ?
C026 C030 C02Q 113.4(5) . . ?
C026 C030 H03A 108.9 . . ?
C026 C030 H03B 108.9 . . ?
C02Q C030 H03A 108.9 . . ?
C02Q C030 H03B 108.9 . . ?
H03A C030 H03B 107.7 . . ?
C01Z C031 C03I 121.9(5) . . ?
C01Z C031 C040 116.9(5) . . ?
C040 C031 C03I 120.8(5) . . ?
C035 C032 H032 118.9 . . ?
C035 C032 C03Q 122.3(5) . . ?
C03Q C032 H032 118.9 . . ?
C5 C10 H10 118.2 . . ?
C9 C10 C5 123.5(5) . . ?
C9 C10 H10 118.2 . . ?
C8 C9 C11 123.1(5) . . ?
C10 C9 C8 115.7(5) . . ?
C10 C9 C11 120.7(5) . . ?
C02M C035 C03D 118.7(5) . . ?
C032 C035 C02M 117.4(5) . . ?
C032 C035 C03D 123.8(5) . . ?
C02T C036 C021 121.9(4) . . ?
C02T C036 C03U 117.7(5) . . ?
C03U C036 C021 120.3(5) . . ?
C02M C037 C03I 122.1(5) . . ?
C03A C037 C02M 115.9(5) . . ?
C03A C037 C03I 121.4(5) . . ?
C37 O1 Ti7 161.9(5) . . ?
C01P C039 H039 119.3 . . ?
C04F C039 C01P 121.3(5) . . ?
C04F C039 H039 119.3 . . ?
C037 C03A H03C 118.2 . . ?
C03Q C03A C037 123.7(5) . . ?
C03Q C03A H03C 118.2 . . ?
C02O C03B C02A 120.0(5) . . ?
C02O C03B C02T 119.0(5) . . ?
C02T C03B C02A 120.9(4) . . ?
C02E C03D C035 114.9(5) . . ?
C02E C03D H03D 108.5 . . ?
C02E C03D H03E 108.5 . . ?
C035 C03D H03D 108.5 . . ?
C035 C03D H03E 108.5 . . ?
H03D C03D H03E 107.5 . . ?
C69 C79 C78 112.7(5) . . ?
C69 C79 H79A 109.0 . . ?
C69 C79 H79B 109.0 . . ?
C78 C79 H79A 109.0 . . ?
C78 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C02G C03F H03F 118.5 . . ?
C03Z C03F C02G 123.0(5) . . ?
C03Z C03F H03F 118.5 . . ?
C42 O03G Ti7 151.3(7) . . ?
C01S C03H C04J 119.6(6) . . ?
C02P C03H C01S 117.6(5) . . ?
C02P C03H C04J 122.8(5) . . ?
C031 C03I H03G 107.0 . . ?
C031 C03I H03H 107.0 . . ?
C037 C03I C031 121.2(5) . . ?
C037 C03I H03G 107.0 . . ?
C037 C03I H03H 107.0 . . ?
H03G C03I H03H 106.8 . . ?
C38 C33 H33 118.7 . . ?
C38 C33 C35 122.5(5) . . ?
C35 C33 H33 118.7 . . ?
C69 C68 H68 118.6 . . ?
C69 C68 C65 122.8(6) . . ?
C65 C68 H68 118.6 . . ?
C36 C37 C38 122.3(5) . . ?
O1 C37 C38 118.1(5) . . ?
O1 C37 C36 119.4(6) . . ?
C77 C72 C71 122.0(5) . . ?
C73 C72 C77 116.1(5) . . ?
C73 C72 C71 120.8(5) . . ?
C020 C03N H03N 119.0 . . ?
C03Z C03N C020 122.0(6) . . ?
C03Z C03N H03N 119.0 . . ?
C02O C03O C04E 122.0(6) . . ?
C03U C03O C02O 118.0(5) . . ?
C03U C03O C04E 119.9(6) . . ?
C023 C03P H03P 118.2 . . ?
C04N C03P C023 123.6(6) . . ?
C04N C03P H03P 118.2 . . ?
C032 C03Q C04L 119.8(6) . . ?
C03A C03Q C032 117.2(5) . . ?
C03A C03Q C04L 122.9(6) . . ?
O016 C110 Ti7 100.6(4) . . ?
O016 C110 C99 110.3(6) . . ?
O02K C110 Ti7 35.2(4) . . ?
O02K C110 O016 135.7(7) . . ?
O02K C110 C99 112.6(7) . . ?
C99 C110 Ti7 146.9(5) . . ?
C76 C75 H75 119.1 . . ?
C76 C75 C74 121.8(6) . . ?
C74 C75 H75 119.1 . . ?
C02B C03T C02S 117.9(5) . . ?
C02B C03T C052 120.9(5) . . ?
C02S C03T C052 121.2(5) . . ?
C036 C03U H03U 118.9 . . ?
C03O C03U C036 122.3(6) . . ?
C03O C03U H03U 118.9 . . ?
C34 C35 C33 117.6(5) . . ?
C34 C35 C29 119.5(5) . . ?
C33 C35 C29 122.9(5) . . ?
C21 C19 C18 124.3(6) . . ?
C20 C19 C21 116.3(6) . . ?
C20 C19 C18 119.4(6) . . ?
C02E C03X H03X 118.0 . . ?
C048 C03X C02E 124.0(5) . . ?
C048 C03X H03X 118.0 . . ?
C67 C65 C62 122.0(7) . . ?
C68 C65 C67 117.5(6) . . ?
C68 C65 C62 120.5(6) . . ?
C03F C03Z C106 120.9(6) . . ?
C03N C03Z C03F 118.3(5) . . ?
C03N C03Z C106 120.8(7) . . ?
C031 C040 H040 118.7 . . ?
C04F C040 C031 122.6(5) . . ?
C04F C040 H040 118.7 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.9(6) . . ?
C24 C23 H23 119.1 . . ?
C01M C82 H82 118.5 . . ?
C01M C82 C81 123.0(6) . . ?
C81 C82 H82 118.5 . . ?
O00S C043 H043 108.5 . . ?
O00S C043 C83 106.4(5) . . ?
O00S C043 C04O 107.7(6) . . ?
C83 C043 H043 108.5 . . ?
C04O C043 H043 108.5 . . ?
C04O C043 C83 117.1(6) . . ?
C5 C1 C2 108.0(6) . . ?
C3 C1 C5 111.7(5) . . ?
C3 C1 C2 109.6(6) . . ?
C3 C1 C4 111.8(7) . . ?
C4 C1 C5 109.0(5) . . ?
C4 C1 C2 106.5(6) . . ?
C78 C80 H80 118.6 . . ?
C81 C80 C78 122.8(6) . . ?
C81 C80 H80 118.6 . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C16 C18 C19 115.2(7) . . ?
C16 C18 H18A 108.5 . . ?
C16 C18 H18B 108.5 . . ?
C026 C047 H047 118.7 . . ?
C04N C047 C026 122.5(6) . . ?
C04N C047 H047 118.7 . . ?
C02R C048 C03X 116.8(5) . . ?
C02R C048 C051 122.6(5) . . ?
C03X C048 C051 120.6(5) . . ?
C043 C83 H83A 109.5 . . ?
C043 C83 H83B 109.5 . . ?
C043 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O011 C17 C16 116.2(6) . . ?
O011 C17 C12 120.4(6) . . ?
C12 C17 C16 123.4(6) . . ?
C9 C11 H11A 106.6 . . ?
C9 C11 H11B 106.6 . . ?
C9 C11 C12 122.9(7) . . ?
H11A C11 H11B 106.6 . . ?
C12 C11 H11A 106.6 . . ?
C12 C11 H11B 106.6 . . ?
C17 C16 C18 120.1(6) . . ?
C15 C16 C18 122.8(7) . . ?
C15 C16 C17 117.1(7) . . ?
C46 C53 C55 108.3(6) . . ?
C52 C53 C46 112.1(5) . . ?
C52 C53 C55 107.3(7) . . ?
C52 C53 C54 111.0(7) . . ?
C54 C53 C46 109.7(6) . . ?
C54 C53 C55 108.4(7) . . ?
C03O C04E C103 104.7(8) . . ?
C03O C04E C89 106.1(7) . . ?
C108 C04E C03O 110.8(7) . . ?
C108 C04E C103 109.1(13) . . ?
C92 C04E C03O 114.4(7) . . ?
C92 C04E C108 113.6(11) . . ?
C92 C04E C103 103.4(13) . . ?
C93 C04E C03O 110.6(7) . . ?
C93 C04E C89 93.5(12) . . ?
C90 C04E C03O 112.6(8) . . ?
C90 C04E C93 117.8(12) . . ?
C90 C04E C89 114.3(14) . . ?
C039 C04F C040 118.5(5) . . ?
C039 C04F C04K 120.7(5) . . ?
C040 C04F C04K 120.9(5) . . ?
H04A C04G H04B 109.5 . . ?
H04A C04G H04C 109.5 . . ?
H04B C04G H04C 109.5 . . ?
C056 C04G H04A 109.5 . . ?
C056 C04G H04B 109.5 . . ?
C056 C04G H04C 109.5 . . ?
C82 C81 C94 118.7(7) . . ?
C80 C81 C82 116.6(5) . . ?
C80 C81 C94 124.5(7) . . ?
C02J C04I H04D 109.5 . . ?
C02J C04I H04E 109.5 . . ?
C02J C04I H04F 109.5 . . ?
H04D C04I H04E 109.5 . . ?
H04D C04I H04F 109.5 . . ?
H04E C04I H04F 109.5 . . ?
C03H C04J C05C 107.9(5) . . ?
C03H C04J C05W 111.2(6) . . ?
C053 C04J C03H 110.9(6) . . ?
C053 C04J C05C 110.4(7) . . ?
C053 C04J C05W 109.9(7) . . ?
C05C C04J C05W 106.5(7) . . ?
C04V C04K C04F 108.4(5) . . ?
C04V C04K C04Y 109.9(6) . . ?
C04Y C04K C04F 104.8(6) . . ?
C05E C04K C04F 111.0(5) . . ?
C05E C04K C04V 107.9(7) . . ?
C05E C04K C04Y 114.7(6) . . ?
C05A C04L C03Q 108.1(5) . . ?
C05A C04L C05G 107.4(8) . . ?
C05G C04L C03Q 111.5(6) . . ?
C05U C04L C03Q 108.8(8) . . ?
C05U C04L C05A 112.2(8) . . ?
C05U C04L C05G 108.9(7) . . ?
H04G C04M H04H 109.5 . . ?
H04G C04M H04I 109.5 . . ?
H04H C04M H04I 109.5 . . ?
C051 C04M H04G 109.5 . . ?
C051 C04M H04H 109.5 . . ?
C051 C04M H04I 109.5 . . ?
C03P C04N C047 117.4(5) . . ?
C03P C04N C056 119.0(6) . . ?
C047 C04N C056 123.1(6) . . ?
C043 C04O H04J 109.5 . . ?
C043 C04O H04K 109.5 . . ?
C043 C04O H04L 109.5 . . ?
H04J C04O H04K 109.5 . . ?
H04J C04O H04L 109.5 . . ?
H04K C04O H04L 109.5 . . ?
H04M C04P H04N 109.5 . . ?
H04M C04P H04O 109.5 . . ?
H04N C04P H04O 109.5 . . ?
C051 C04P H04M 109.5 . . ?
C051 C04P H04N 109.5 . . ?
C051 C04P H04O 109.5 . . ?
C16 C15 H15 118.8 . . ?
C16 C15 C14 122.5(7) . . ?
C14 C15 H15 118.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H04P C04T H04Q 109.5 . . ?
H04P C04T H04R 109.5 . . ?
H04Q C04T H04R 109.5 . . ?
C04W C04T H04P 109.5 . . ?
C04W C04T H04Q 109.5 . . ?
C04W C04T H04R 109.5 . . ?
C19 C20 H20 117.7 . . ?
C19 C20 C24 124.6(7) . . ?
C24 C20 H20 117.7 . . ?
C04K C04V H04S 109.5 . . ?
C04K C04V H04T 109.5 . . ?
C04K C04V H04U 109.5 . . ?
H04S C04V H04T 109.5 . . ?
H04S C04V H04U 109.5 . . ?
H04T C04V H04U 109.5 . . ?
O01B C04W C04T 109.1(6) . . ?
O01B C04W H04W 108.6 . . ?
O01B C04W C059 107.3(6) . . ?
C04T C04W H04W 108.6 . . ?
C04T C04W C059 114.5(7) . . ?
C059 C04W H04W 108.6 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C04K C04Y H04V 109.5 . . ?
C04K C04Y H04X 109.5 . . ?
C04K C04Y H04Y 109.5 . . ?
H04V C04Y H04X 109.5 . . ?
H04V C04Y H04Y 109.5 . . ?
H04X C04Y H04Y 109.5 . . ?
C17 C12 C11 122.2(6) . . ?
C17 C12 C13 117.5(7) . . ?
C13 C12 C11 119.3(8) . . ?
C72 C73 H73 117.7 . . ?
C72 C73 C74 124.6(7) . . ?
C74 C73 H73 117.7 . . ?
C048 C051 C05L 108.5(6) . . ?
C04M C051 C048 112.6(6) . . ?
C04M C051 C04P 109.7(7) . . ?
C04M C051 C05L 107.9(7) . . ?
C04P C051 C048 109.4(6) . . ?
C04P C051 C05L 108.6(7) . . ?
C03T C052 C109 101.3(8) . . ?
C03T C052 C10A 106.5(9) . . ?
C05T C052 C03T 113.6(6) . . ?
C05T C052 C109 94.1(9) . . ?
C05T C052 C10A 87.1(11) . . ?
C95 C052 C03T 115.8(7) . . ?
C95 C052 C05T 127.5(9) . . ?
C95 C052 C109 92.6(11) . . ?
C109 C052 C10A 149.1(10) . . ?
C04J C053 H05A 109.5 . . ?
C04J C053 H05B 109.5 . . ?
C04J C053 H05C 109.5 . . ?
H05A C053 H05B 109.5 . . ?
H05A C053 H05C 109.5 . . ?
H05B C053 H05C 109.5 . . ?
H05D C054 H05E 109.5 . . ?
H05D C054 H05F 109.5 . . ?
H05E C054 H05F 109.5 . . ?
C056 C054 H05D 109.5 . . ?
C056 C054 H05E 109.5 . . ?
C056 C054 H05F 109.5 . . ?
H2 C055 H 109.5 . . ?
H2 C055 HA 109.5 . . ?
H C055 HA 109.5 . . ?
C05I C055 H2 109.5 . . ?
C05I C055 H 109.5 . . ?
C05I C055 HA 109.5 . . ?
C04N C056 C04G 108.6(6) . . ?
C054 C056 C04G 109.9(7) . . ?
C054 C056 C04N 113.2(7) . . ?
C054 C056 C05S 105.6(7) . . ?
C05S C056 C04G 109.0(7) . . ?
C05S C056 C04N 110.5(7) . . ?
C75 C74 C73 116.9(6) . . ?
C75 C74 C56 122.9(7) . . ?
C73 C74 C56 120.1(7) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C04W C059 H05G 109.5 . . ?
C04W C059 H05H 109.5 . . ?
C04W C059 H05I 109.5 . . ?
H05G C059 H05H 109.5 . . ?
H05G C059 H05I 109.5 . . ?
H05H C059 H05I 109.5 . . ?
C04L C05A H05J 109.5 . . ?
C04L C05A H05K 109.5 . . ?
C04L C05A H05L 109.5 . . ?
H05J C05A H05K 109.5 . . ?
H05J C05A H05L 109.5 . . ?
H05K C05A H05L 109.5 . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.8(8) . . ?
C14 C13 H13 118.6 . . ?
C04J C05C H05M 109.5 . . ?
C04J C05C H05N 109.5 . . ?
C04J C05C H05O 109.5 . . ?
H05M C05C H05N 109.5 . . ?
H05M C05C H05O 109.5 . . ?
H05N C05C H05O 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C04K C05E H05P 109.5 . . ?
C04K C05E H05Q 109.5 . . ?
C04K C05E H05R 109.5 . . ?
H05P C05E H05Q 109.5 . . ?
H05P C05E H05R 109.5 . . ?
H05Q C05E H05R 109.5 . . ?
C23 C24 C20 116.6(6) . . ?
C23 C24 C27 120.4(8) . . ?
C20 C24 C27 122.8(8) . . ?
C04L C05G H05S 109.5 . . ?
C04L C05G H05T 109.5 . . ?
C04L C05G H05U 109.5 . . ?
H05S C05G H05T 109.5 . . ?
H05S C05G H05U 109.5 . . ?
H05T C05G H05U 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
N05P C05I C055 176.1(11) . . ?
C03Z C106 C97 104.7(7) . . ?
C107 C106 C03Z 111.1(8) . . ?
C107 C106 C97 102.9(9) . . ?
C101 C106 C03Z 113.0(7) . . ?
C101 C106 C97 102.7(8) . . ?
C101 C106 C107 120.1(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C051 C05L H05V 109.5 . . ?
C051 C05L H05W 109.5 . . ?
C051 C05L H05X 109.5 . . ?
H05V C05L H05W 109.5 . . ?
H05V C05L H05X 109.5 . . ?
H05W C05L H05X 109.5 . . ?
C15 C14 C87 123.2(8) . . ?
C13 C14 C15 116.5(7) . . ?
C13 C14 C87 120.3(10) . . ?
C65 C62 C60 107.1(8) . . ?
C65 C62 C63 101.3(9) . . ?
C61 C62 C65 110.2(8) . . ?
C61 C62 C60 99.8(9) . . ?
C61 C62 C63 83.0(12) . . ?
C60 C62 C63 148.4(10) . . ?
C64 C62 C65 116.4(9) . . ?
C64 C62 C61 125.3(10) . . ?
C64 C62 C60 92.7(11) . . ?
C14 C87 C88 107.0(8) . . ?
C85 C87 C14 102.6(10) . . ?
C85 C87 C88 112.1(10) . . ?
C86 C87 C14 114.9(9) . . ?
C86 C87 C85 106.9(10) . . ?
C86 C87 C88 113.0(11) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C35 C29 C31 107.3(9) . . ?
C30 C29 C35 114.4(6) . . ?
C30 C29 C31 99.1(8) . . ?
C32 C29 C35 115.2(6) . . ?
C32 C29 C30 118.9(8) . . ?
C32 C29 C31 98.2(10) . . ?
C056 C05S H05Y 109.5 . . ?
C056 C05S HB 109.5 . . ?
C056 C05S HC 109.5 . . ?
H05Y C05S HB 109.5 . . ?
H05Y C05S HC 109.5 . . ?
HB C05S HC 109.5 . . ?
C052 C05T H05Z 109.5 . . ?
C052 C05T HD 109.5 . . ?
C052 C05T HE 109.5 . . ?
H05Z C05T HD 109.5 . . ?
H05Z C05T HE 109.5 . . ?
HD C05T HE 109.5 . . ?
C04L C05U H05 109.5 . . ?
C04L C05U HF 109.5 . . ?
C04L C05U HG 109.5 . . ?
H05 C05U HF 109.5 . . ?
H05 C05U HG 109.5 . . ?
HF C05U HG 109.5 . . ?
C81 C94 C102 108.1(9) . . ?
C81 C94 C91 96.4(8) . . ?
C104 C94 C81 118.7(11) . . ?
C104 C94 C102 113.3(14) . . ?
C104 C94 C105 115.7(14) . . ?
C105 C94 C81 109.3(10) . . ?
C105 C94 C102 87.1(8) . . ?
C96 C94 C81 113.4(12) . . ?
C96 C94 C91 97.0(15) . . ?
C96 C94 C98 129.1(14) . . ?
C98 C94 C81 113.3(9) . . ?
C98 C94 C91 96.8(13) . . ?
C04J C05W H1 109.5 . . ?
C04J C05W HH 109.5 . . ?
C04J C05W HI 109.5 . . ?
H1 C05W HH 109.5 . . ?
H1 C05W HI 109.5 . . ?
HH C05W HI 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
C74 C56 C59 112.0(8) . . ?
C58 C56 C74 109.4(9) . . ?
C58 C56 C57 109.9(10) . . ?
C58 C56 C59 111.2(10) . . ?
C57 C56 C74 112.2(9) . . ?
C57 C56 C59 101.9(10) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C87 C85 H85A 109.5 . . ?
C87 C85 H85B 109.5 . . ?
C87 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C106 C97 H97A 109.5 . . ?
C106 C97 H97B 109.5 . . ?
C106 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
O03G C42 C41 120.6(9) . . ?
O03G C42 C40 99.9(12) . . ?
C41 C42 C40 138.3(11) . . ?
C052 C95 H95A 109.5 . . ?
C052 C95 H95B 109.5 . . ?
C052 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C110 C99 H99A 109.5 . . ?
C110 C99 H99B 109.5 . . ?
C110 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C24 C27 C25 110.5(11) . . ?
C28 C27 C24 116.5(9) . . ?
C28 C27 C25 122.9(11) . . ?
C28 C27 C26 102.7(14) . . ?
C26 C27 C24 107.8(11) . . ?
C26 C27 C25 91.7(13) . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C052 C109 H10D 109.5 . . ?
C052 C109 H10E 109.5 . . ?
C052 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C106 C101 H10G 113.9 . . ?
C106 C101 H10H 106.1 . . ?
C106 C101 H10I 108.4 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C62 C60 H60A 109.5 . . ?
C62 C60 H60B 109.5 . . ?
C62 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O7 C44 C43 124.9(11) . . ?
O7 C44 C45 94.8(9) . . ?
O7 C44 C31A 119.2(11) . . ?
C43 C44 C45 116.1(11) . . ?
C31A C44 C43 108.0(10) . . ?
C42 C40 H40A 109.5 . . ?
C42 C40 H40B 109.5 . . ?
C42 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C04E C108 H10J 109.5 . . ?
C04E C108 H10K 109.5 . . ?
C04E C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C04E C92 H92A 109.5 . . ?
C04E C92 H92B 109.5 . . ?
C04E C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C04E C103 H10M 109.5 . . ?
C04E C103 H10N 109.5 . . ?
C04E C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C04E C93 H93A 109.5 . . ?
C04E C93 H93B 109.5 . . ?
C04E C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C04E C89 H89A 109.5 . . ?
C04E C89 H89B 109.5 . . ?
C04E C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C04E C90 H90A 109.5 . . ?
C04E C90 H90B 109.5 . . ?
C04E C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C22 C100 H10P 108.5 . . ?
C22 C100 H10Q 108.5 . . ?
C36 C100 C22 115.2(4) . . ?
C36 C100 H10P 108.5 . . ?
C36 C100 H10Q 108.5 . . ?
H10P C100 H10Q 107.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C052 C10A H10R 109.5 . . ?
C052 C10A H10S 109.5 . . ?
C052 C10A H10T 109.5 . . ?
H10R C10A H10S 109.5 . . ?
H10R C10A H10T 109.5 . . ?
H10S C10A H10T 109.5 . . ?
C94 C104 H10U 109.5 . . ?
C94 C104 H10V 109.5 . . ?
C94 C104 H10W 109.5 . . ?
H10U C104 H10V 109.5 . . ?
H10U C104 H10W 109.5 . . ?
H10V C104 H10W 109.5 . . ?
C94 C102 H10X 109.5 . . ?
C94 C102 H10Y 109.5 . . ?
C94 C102 HJ 109.5 . . ?
H10X C102 H10Y 109.5 . . ?
H10X C102 HJ 109.5 . . ?
H10Y C102 HJ 109.5 . . ?
C94 C105 H10Z 109.5 . . ?
C94 C105 HK 109.5 . . ?
C94 C105 HL 109.5 . . ?
H10Z C105 HK 109.5 . . ?
H10Z C105 HL 109.5 . . ?
HK C105 HL 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C91 H91A 109.5 . . ?
C94 C91 H91B 109.5 . . ?
C94 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C44 C31A H31D 109.5 . . ?
C44 C31A H31E 109.5 . . ?
C44 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 Ti2 O00S C043 -41.3(9) . . . . ?
Ti1 Ti2 O00T C02T -119.1(4) . . . . ?
Ti1 O009 C014 O009 177.4(2) . . . 2_656 ?
Ti1 O009 C014 C012 -2.6(2) . . . . ?
Ti1 O00B C012 O00B -178.9(2) 2_656 . . 2_656 ?
Ti1 O00B C012 C014 1.1(2) 2_656 . . . ?
Ti1 O00C C84 C01M 101.3(5) . . . . ?
Ti1 O00C C84 C78 -78.8(6) . . . . ?
Ti1 O00H C77 C76 121.7(5) . . . . ?
Ti1 O00H C77 C72 -60.3(7) . . . . ?
Ti1 O00W C70 C66 -77.5(6) . . . . ?
Ti1 O00W C70 C69 98.6(6) . . . . ?
Ti4 Ti3 O010 C49 49.7(8) . . . . ?
Ti4 O00D C01C C01J 111.9(5) . . . . ?
Ti4 O00D C01C C02E -66.5(6) . . . . ?
Ti4 O00E C019 O00I 178.3(3) . . . . ?
Ti4 O00E C019 C01A -0.2(4) . . . . ?
Ti4 O00F C01A O00L -178.9(3) . . . . ?
Ti4 O00F C01A C019 0.1(4) . . . . ?
Ti4 O00K C01Z C01P 110.4(5) . . . . ?
Ti4 O00K C01Z C031 -70.0(7) . . . . ?
Ti4 O00Z C02M C035 98.0(6) . . . . ?
Ti4 O00Z C02M C037 -79.2(6) . . . . ?
Ti5 Ti6 O015 C02Z -119.3(5) . . . . ?
Ti5 Ti6 O01B C04W -43.2(13) . . . . ?
Ti5 O00I C019 O00E 179.5(3) . . . . ?
Ti5 O00I C019 C01A -2.1(4) . . . . ?
Ti5 O00L C01A O00F -179.7(4) . . . . ?
Ti5 O00L C01A C019 1.3(4) . . . . ?
Ti5 O3 C01T C023 102.6(5) . . . . ?
Ti5 O3 C01T C026 -76.2(7) . . . . ?
Ti5 O00O C01Q C01H 117.8(5) . . . . ?
Ti5 O00O C01Q C02L -65.4(7) . . . . ?
Ti5 O00P C01O C01R -77.6(6) . . . . ?
Ti5 O00P C01O C02Q 98.6(6) . . . . ?
Ti2 Ti1 O00A Ti3 -149.6(4) . . . . ?
Ti2 Ti1 O00H C77 -89.1(5) . . . . ?
Ti2 Ti1 O00W C70 -121.7(5) . . . . ?
Ti2 Ti3 O010 C49 -115.2(7) . . . . ?
Ti2 O00C C84 C01M -82.0(5) . . . . ?
Ti2 O00C C84 C78 97.9(5) . . . . ?
Ti2 O00S C043 C83 132.2(7) . . . . ?
Ti2 O00S C043 C04O -101.5(9) . . . . ?
Ti2 O00T C02T C036 -98.6(6) . . . . ?
Ti2 O00T C02T C03B 83.7(6) . . . . ?
Ti2 O4 C02J O2 -15.5(9) . . . . ?
Ti2 O4 C02J C04I 163.0(4) . . . . ?
Ti3 Ti4 O00G Ti2 -149.7(4) . . . . ?
Ti3 Ti4 O00K C01Z -93.8(4) . . . . ?
Ti3 Ti4 O00Z C02M -123.2(5) . . . . ?
Ti3 Ti2 O00S C043 76.9(8) . . . . ?
Ti3 Ti2 O00T C02T 167.0(4) . . . . ?
Ti3 O00D C01C C01J -72.8(6) . . . . ?
Ti3 O00D C01C C02E 108.8(5) . . . . ?
Ti3 O2 C02J O4 3.8(8) . . . . ?
Ti3 O2 C02J C04I -174.8(4) . . . . ?
Ti3 O010 C49 C50 -59.2(10) . . . . ?
Ti3 O010 C49 C48 121.1(7) . . . . ?
Ti3 O7 C44 C43 137.6(17) . . . . ?
Ti3 O7 C44 C45 -96(2) . . . . ?
Ti3 O7 C44 C31A -8(3) . . . . ?
Ti8 Ti7 O02K C110 -61.6(7) . . . . ?
Ti8 Ti7 O1 C37 24.7(19) . . . . ?
Ti8 O00J C01D O00J 175.6(2) . . . 2_656 ?
Ti8 O00J C01D C017 -4.4(2) . . . . ?
Ti8 O00Q C8 C7 114.2(5) . . . . ?
Ti8 O00Q C8 C9 -68.8(7) . . . . ?
Ti8 O00R C017 O00R -176.4(2) . . . 2_656 ?
Ti8 O00R C017 C01D 3.6(2) . . . . ?
Ti8 O00V C21 C22 107.9(5) . . . . ?
Ti8 O00V C21 C19 -73.1(7) . . . . ?
Ti8 O011 C17 C16 99.6(8) . . . . ?
Ti8 O011 C17 C12 -77.5(8) . . . . ?
Ti6 Ti5 O00M Ti7 -151.2(5) . . . . ?
Ti6 Ti5 O00O C01Q -94.4(4) . . . . ?
Ti6 Ti5 O00P C01O -119.3(4) . . . . ?
Ti6 Ti7 O02K C110 9.1(7) . . . . ?
Ti6 Ti7 O1 C37 -105.0(17) . . . . ?
Ti6 O3 C01T C023 -80.2(6) . . . . ?
Ti6 O3 C01T C026 101.1(5) . . . . ?
Ti6 O015 C02Z C020 83.9(7) . . . . ?
Ti6 O015 C02Z C02G -103.2(6) . . . . ?
Ti6 O016 C110 Ti7 -9.3(6) . . . . ?
Ti6 O016 C110 O02K -6.1(14) . . . . ?
Ti6 O016 C110 C99 158.7(6) . . . . ?
Ti6 O01B C04W C04T -101.7(13) . . . . ?
Ti6 O01B C04W C059 133.7(11) . . . . ?
Ti7 Ti8 O00Q C8 -96.4(5) . . . . ?
Ti7 Ti8 O00Y Ti6 -147.7(5) . . . . ?
Ti7 Ti8 O011 C17 -123.4(6) . . . . ?
Ti7 Ti6 O015 C02Z 165.7(5) . . . . ?
Ti7 Ti6 O01B C04W 74.4(13) . . . . ?
Ti7 O00V C21 C22 -75.0(6) . . . . ?
Ti7 O00V C21 C19 104.0(6) . . . . ?
Ti7 O02K C110 O016 -5.4(14) . . . . ?
Ti7 O02K C110 C99 -170.0(7) . . . . ?
Ti7 O1 C37 C38 139.6(15) . . . . ?
Ti7 O1 C37 C36 -46(2) . . . . ?
Ti7 O03G C42 C41 -16(2) . . . . ?
Ti7 O03G C42 C40 174.0(11) . . . . ?
O009 Ti1 O00A Ti2 -91.23(14) . . . . ?
O009 Ti1 O00A Ti3 119.1(3) . . . . ?
O009 Ti1 O00H C77 -173.6(5) . . . . ?
O009 Ti1 O00W C70 -0.6(9) . . . . ?
O00A Ti1 O00H C77 -87.5(5) . . . . ?
O00A Ti1 O00W C70 -161.1(5) . . . . ?
O00A Ti2 O00S C043 7.7(11) . . . . ?
O00A Ti2 O00T C02T -153.9(4) . . . . ?
O00A Ti3 O010 C49 -113.7(8) . . . . ?
O00B Ti1 O00A Ti2 -41.2(4) 2_656 . . . ?
O00B Ti1 O00A Ti3 169.1(3) 2_656 . . . ?
O00B Ti1 O00H C77 109.4(5) 2_656 . . . ?
O00B Ti1 O00W C70 -1.5(5) 2_656 . . . ?
O00B C012 C014 O009 -179.0(2) 2_656 . . 2_656 ?
O00B C012 C014 O009 1.0(2) 2_656 . . . ?
O00B C012 C014 O009 1.0(2) . . . 2_656 ?
O00B C012 C014 O009 -179.0(2) . . . . ?
O00C Ti1 O00A Ti2 0.87(13) . . . . ?
O00C Ti1 O00A Ti3 -148.8(4) . . . . ?
O00C Ti1 O00W C70 -86.1(5) . . . . ?
O00C Ti2 O00S C043 -58.0(8) . . . . ?
O00C Ti2 O00T C02T -79.5(5) . . . . ?
O00C C84 C01M C02A 0.5(7) . . . . ?
O00C C84 C01M C82 -179.8(5) . . . . ?
O00C C84 C78 C79 -1.1(8) . . . . ?
O00C C84 C78 C80 179.3(5) . . . . ?
O00D Ti4 O00G Ti2 -137.4(4) . . . . ?
O00D Ti4 O00G Ti3 12.31(14) . . . . ?
O00D Ti4 O00Z C02M -86.1(5) . . . . ?
O00D Ti3 O010 C49 73.0(8) . . . . ?
O00D C01C C01J C018 1.6(7) . . . . ?
O00D C01C C01J C02R -178.8(5) . . . . ?
O00D C01C C02E C03D -4.5(8) . . . . ?
O00D C01C C02E C03X 179.2(5) . . . . ?
O00E Ti4 O00G Ti2 135.2(3) . . . . ?
O00E Ti4 O00G Ti3 -75.06(15) . . . . ?
O00E Ti4 O00K C01Z -166.8(4) . . . . ?
O00E Ti4 O00Z C02M 5.2(9) . . . . ?
O00E C019 C01A O00F 0.1(5) . . . . ?
O00E C019 C01A O00L 179.2(4) . . . . ?
O00F Ti4 O00G Ti2 -162.6(3) . . . . ?
O00F Ti4 O00G Ti3 -12.8(4) . . . . ?
O00F Ti4 O00K C01Z 116.3(4) . . . . ?
O00F Ti4 O00Z C02M -3.7(5) . . . . ?
O00G Ti4 O00K C01Z -75.8(4) . . . . ?
O00G Ti4 O00Z C02M -162.4(5) . . . . ?
O00G Ti2 O00S C043 110.9(8) . . . . ?
O00G Ti2 O00T C02T 129.8(5) . . . . ?
O00G Ti3 O010 C49 13.5(12) . . . . ?
O00H Ti1 O00A Ti2 -178.43(14) . . . . ?
O00H Ti1 O00A Ti3 31.9(4) . . . . ?
O00H Ti1 O00W C70 94.4(5) . . . . ?
O00H C77 C72 C71 -11.7(9) . . . . ?
O00H C77 C72 C73 -179.8(6) . . . . ?
O00I Ti5 O00M Ti6 -86.70(16) . . . . ?
O00I Ti5 O00M Ti7 122.1(4) . . . . ?
O00I Ti5 O00O C01Q -173.9(4) . . . . ?
O00I Ti5 O00P C01O 5.2(8) . . . . ?
O00I C019 C01A O00F -178.6(4) . . . . ?
O00I C019 C01A O00L 0.5(5) . . . . ?
O00J Ti8 O00Q C8 -169.7(5) . . . . ?
O00J Ti8 O00Y Ti6 133.4(3) . . . . ?
O00J Ti8 O00Y Ti7 -78.87(16) . . . . ?
O00J Ti8 O011 C17 6.6(10) . . . . ?
O00K Ti4 O00G Ti2 49.1(4) . . . . ?
O00K Ti4 O00G Ti3 -161.19(15) . . . . ?
O00K Ti4 O00Z C02M 91.6(5) . . . . ?
O00K C01Z C031 C03I -9.4(9) . . . . ?
O00K C01Z C031 C040 177.3(5) . . . . ?
O00L Ti5 O00M Ti6 -33.3(4) . . . . ?
O00L Ti5 O00M Ti7 175.5(3) . . . . ?
O00L Ti5 O00O C01Q 109.3(4) . . . . ?
O00L Ti5 O00P C01O -0.3(4) . . . . ?
O00M Ti5 O00O C01Q -87.1(4) . . . . ?
O00M Ti5 O00P C01O -158.9(4) . . . . ?
O00M Ti6 O015 C02Z -153.5(5) . . . . ?
O00M Ti6 O01B C04W 11.6(16) . . . . ?
O00M Ti7 O02K C110 52.0(7) . . . . ?
O00M Ti7 O1 C37 -121.9(17) . . . . ?
O3 Ti5 O00M Ti6 4.91(15) . . . . ?
O3 Ti5 O00M Ti7 -146.3(4) . . . . ?
O3 Ti5 O00P C01O -84.1(5) . . . . ?
O3 Ti6 O015 C02Z -79.7(5) . . . . ?
O3 Ti6 O01B C04W -58.1(12) . . . . ?
O3 C01T C023 C024 -1.5(7) . . . . ?
O3 C01T C023 C03P 176.7(5) . . . . ?
O3 C01T C026 C030 3.5(8) . . . . ?
O3 C01T C026 C047 -176.4(5) . . . . ?
O00O Ti5 O00M Ti6 -172.72(15) . . . . ?
O00O Ti5 O00M Ti7 36.1(4) . . . . ?
O00O Ti5 O00P C01O 95.6(5) . . . . ?
O00O C01Q C02L C029 -9.4(8) . . . . ?
O00O C01Q C02L C02S 178.6(5) . . . . ?
O00P Ti5 O00M Ti6 89.35(18) . . . . ?
O00P Ti5 O00M Ti7 -61.9(4) . . . . ?
O00P Ti5 O00O C01Q 20.7(4) . . . . ?
O00P C01O C01R C01S 179.1(4) . . . . ?
O00P C01O C01R C029 9.7(7) . . . . ?
O00P C01O C02Q C02P -179.2(5) . . . . ?
O00P C01O C02Q C030 -2.9(7) . . . . ?
O00Q Ti8 O00Y Ti6 48.9(4) . . . . ?
O00Q Ti8 O00Y Ti7 -163.32(16) . . . . ?
O00Q Ti8 O011 C17 91.0(6) . . . . ?
O00Q C8 C9 C10 -178.6(5) . . . . ?
O00Q C8 C9 C11 -5.8(9) . . . . ?
O00R Ti8 O00Q C8 113.4(5) . . . . ?
O00R Ti8 O00Y Ti6 -167.4(3) . . . . ?
O00R Ti8 O00Y Ti7 -19.7(5) . . . . ?
O00R Ti8 O011 C17 -3.1(6) . . . . ?
O00R C017 C01D O00J 0.5(2) 2_656 . . 2_656 ?
O00R C017 C01D O00J 0.5(2) . . . . ?
O00R C017 C01D O00J -179.5(2) 2_656 . . . ?
O00R C017 C01D O00J -179.5(2) . . . 2_656 ?
O00S Ti2 O00T C02T 19.4(5) . . . . ?
O00T Ti2 O00S C043 -153.0(8) . . . . ?
O00T C02T C036 C021 2.1(7) . . . . ?
O00T C02T C036 C03U -175.8(5) . . . . ?
O00T C02T C03B C02A -1.4(8) . . . . ?
O00T C02T C03B C02O 177.5(5) . . . . ?
O4 Ti2 O00S C043 28.0(8) . . . . ?
O00V Ti8 O00Y Ti6 -137.7(4) . . . . ?
O00V Ti8 O00Y Ti7 10.05(16) . . . . ?
O00V Ti8 O011 C17 -86.6(6) . . . . ?
O00V Ti7 O02K C110 -100.4(7) . . . . ?
O00V Ti7 O1 C37 54.9(18) . . . . ?
O00V C21 C19 C18 2.5(10) . . . . ?
O00V C21 C19 C20 -179.3(6) . . . . ?
O00W Ti1 O00A Ti2 84.14(16) . . . . ?
O00W Ti1 O00A Ti3 -65.5(4) . . . . ?
O00W Ti1 O00H C77 20.4(5) . . . . ?
O2 Ti3 O010 C49 158.8(8) . . . . ?
O00Y Ti8 O00Q C8 -80.3(5) . . . . ?
O00Y Ti8 O011 C17 -162.6(6) . . . . ?
O00Y Ti6 O015 C02Z 129.4(5) . . . . ?
O00Y Ti6 O01B C04W 109.0(12) . . . . ?
O00Y Ti7 O02K C110 -26.2(7) . . . . ?
O00Y Ti7 O1 C37 -17(2) . . . . ?
O00Z Ti4 O00G Ti2 -48.0(4) . . . . ?
O00Z Ti4 O00G Ti3 101.73(16) . . . . ?
O00Z Ti4 O00K C01Z 28.4(4) . . . . ?
O00Z C02M C035 C032 179.9(5) . . . . ?
O00Z C02M C035 C03D -3.0(7) . . . . ?
O00Z C02M C037 C03A -178.6(5) . . . . ?
O00Z C02M C037 C03I 10.7(8) . . . . ?
O010 C49 C48 C47 169.0(5) . . . . ?
O010 C49 C48 C02W -13.9(8) . . . . ?
O011 Ti8 O00Q C8 25.0(5) . . . . ?
O011 Ti8 O00Y Ti6 -49.3(4) . . . . ?
O011 Ti8 O00Y Ti7 98.40(18) . . . . ?
O011 C17 C16 C18 -4.9(10) . . . . ?
O011 C17 C16 C15 178.1(7) . . . . ?
O011 C17 C12 C11 12.0(11) . . . . ?
O011 C17 C12 C13 -179.6(7) . . . . ?
O7 Ti3 O010 C49 -25.9(8) . . . . ?
O015 Ti6 O01B C04W -154.3(12) . . . . ?
O016 Ti6 O015 C02Z 30.3(14) . . . . ?
O016 Ti6 O01B C04W 27.3(12) . . . . ?
C018 C50 C49 O010 14.4(8) . . . . ?
C018 C50 C49 C48 -165.8(5) . . . . ?
C018 C50 C51 C46 174.5(5) . . . . ?
C018 C01J C02R C048 180.0(5) . . . . ?
O01B Ti6 O015 C02Z 21.4(5) . . . . ?
C01C C01J C02R C048 0.3(8) . . . . ?
C01C C02E C03D C035 97.7(6) . . . . ?
C01C C02E C03X C048 -1.3(9) . . . . ?
C50 C018 C01J C01C 103.0(5) . . . . ?
C50 C018 C01J C02R -76.7(6) . . . . ?
C50 C49 C48 C47 -10.8(8) . . . . ?
C50 C49 C48 C02W 166.3(5) . . . . ?
C50 C51 C46 C47 -6.0(8) . . . . ?
C50 C51 C46 C53 177.3(6) . . . . ?
C01F C7 C8 O00Q 3.3(8) . . . . ?
C01F C7 C8 C9 -173.6(5) . . . . ?
C01F C7 C6 C5 173.7(5) . . . . ?
C01F C02G C02Z O015 5.1(8) . . . . ?
C01F C02G C02Z C020 177.7(5) . . . . ?
C01F C02G C03F C03Z -177.5(6) . . . . ?
C49 C50 C51 C46 -3.0(8) . . . . ?
C49 C48 C47 C46 1.2(9) . . . . ?
C49 C48 C02W C76 88.0(6) . . . . ?
C01H C01Q C02L C029 167.2(5) . . . . ?
C01H C01Q C02L C02S -4.7(9) . . . . ?
C01H C02B C03T C02S -0.9(11) . . . . ?
C01H C02B C03T C052 -178.1(7) . . . . ?
C51 C50 C49 O010 -168.1(5) . . . . ?
C51 C50 C49 C48 11.6(8) . . . . ?
C51 C46 C53 C55 115.4(7) . . . . ?
C51 C46 C53 C52 -2.7(11) . . . . ?
C51 C46 C53 C54 -126.4(7) . . . . ?
C01J C018 C50 C49 -77.5(6) . . . . ?
C01J C018 C50 C51 105.1(5) . . . . ?
C01J C01C C02E C03D 177.1(5) . . . . ?
C01J C01C C02E C03X 0.9(8) . . . . ?
C01J C02R C048 C03X -0.6(9) . . . . ?
C01J C02R C048 C051 -179.9(6) . . . . ?
C7 C01F C02G C02Z 101.9(6) . . . . ?
C7 C01F C02G C03F -80.6(6) . . . . ?
C7 C8 C9 C10 -1.7(9) . . . . ?
C7 C8 C9 C11 171.1(6) . . . . ?
C7 C6 C5 C10 1.4(8) . . . . ?
C7 C6 C5 C1 -177.6(5) . . . . ?
C84 C01M C02A C03B 96.0(6) . . . . ?
C84 C01M C82 C81 -0.8(9) . . . . ?
C84 C78 C79 C69 95.3(6) . . . . ?
C84 C78 C80 C81 1.8(10) . . . . ?
C01M C84 C78 C79 178.9(5) . . . . ?
C01M C84 C78 C80 -0.7(8) . . . . ?
C01M C02A C03B C02O 88.5(6) . . . . ?
C01M C02A C03B C02T -92.5(6) . . . . ?
C01M C82 C81 C80 1.7(11) . . . . ?
C01M C82 C81 C94 -173.8(8) . . . . ?
C8 C7 C6 C5 -1.8(8) . . . . ?
C8 C9 C11 C12 94.5(8) . . . . ?
C01O C01R C01S C03H -0.5(8) . . . . ?
C01O C01R C029 C02L -56.6(7) . . . . ?
C01O C02Q C030 C026 -88.8(6) . . . . ?
C01P C01Z C031 C03I 170.2(6) . . . . ?
C01P C01Z C031 C040 -3.0(9) . . . . ?
C01P C021 C036 C02T 102.1(6) . . . . ?
C01P C021 C036 C03U -80.1(6) . . . . ?
C01P C039 C04F C040 -3.3(11) . . . . ?
C01P C039 C04F C04K 176.6(6) . . . . ?
C01Q C01H C39 C38 -145.3(5) . . . . ?
C01Q C01H C02B C03T -2.7(10) . . . . ?
C01Q C02L C02S C03T 0.9(10) . . . . ?
C01R C01O C02Q C02P -3.1(8) . . . . ?
C01R C01O C02Q C030 173.2(5) . . . . ?
C01R C01S C03H C02P -1.7(8) . . . . ?
C01R C01S C03H C04J 178.9(5) . . . . ?
C01R C029 C02L C01Q 97.5(6) . . . . ?
C01R C029 C02L C02S -90.6(7) . . . . ?
C01S C01R C029 C02L 134.1(5) . . . . ?
C01S C03H C04J C053 52.5(8) . . . . ?
C01S C03H C04J C05C -68.5(8) . . . . ?
C01S C03H C04J C05W 175.1(7) . . . . ?
C01T C023 C024 C020 100.4(6) . . . . ?
C01T C023 C03P C04N 1.4(9) . . . . ?
C01T C026 C030 C02Q 90.0(7) . . . . ?
C01T C026 C047 C04N -2.3(9) . . . . ?
C38 C33 C35 C34 5.7(10) . . . . ?
C38 C33 C35 C29 -176.3(7) . . . . ?
C76 C77 C72 C71 166.3(6) . . . . ?
C76 C77 C72 C73 -1.8(10) . . . . ?
C76 C75 C74 C73 3.5(15) . . . . ?
C76 C75 C74 C56 -172.5(9) . . . . ?
C66 C71 C72 C77 98.8(7) . . . . ?
C66 C71 C72 C73 -93.6(8) . . . . ?
C66 C67 C65 C68 -0.8(9) . . . . ?
C66 C67 C65 C62 176.7(7) . . . . ?
C77 C76 C02W C48 -143.5(5) . . . . ?
C77 C76 C75 C74 -5.1(12) . . . . ?
C77 C72 C73 C74 0.3(14) . . . . ?
C22 C21 C19 C18 -178.6(6) . . . . ?
C22 C21 C19 C20 -0.3(10) . . . . ?
C22 C23 C24 C20 -0.2(13) . . . . ?
C22 C23 C24 C27 -175.8(10) . . . . ?
C01Z C01P C021 C036 -146.2(5) . . . . ?
C01Z C01P C039 C04F -0.3(10) . . . . ?
C01Z C031 C03I C037 97.9(7) . . . . ?
C01Z C031 C040 C04F -0.8(10) . . . . ?
C020 C03N C03Z C03F 0.4(10) . . . . ?
C020 C03N C03Z C106 179.8(7) . . . . ?
C021 C01P C01Z O00K 6.4(8) . . . . ?
C021 C01P C01Z C031 -173.2(6) . . . . ?
C021 C01P C039 C04F 176.4(6) . . . . ?
C021 C036 C03U C03O 178.8(5) . . . . ?
C48 C47 C46 C51 7.0(9) . . . . ?
C48 C47 C46 C53 -176.2(6) . . . . ?
C023 C01T C026 C030 -175.2(5) . . . . ?
C023 C01T C026 C047 4.9(8) . . . . ?
C023 C03P C04N C047 1.1(11) . . . . ?
C023 C03P C04N C056 -170.8(7) . . . . ?
C024 C020 C02Z O015 -5.1(8) . . . . ?
C024 C020 C02Z C02G -177.9(5) . . . . ?
C024 C020 C03N C03Z 177.6(6) . . . . ?
C024 C023 C03P C04N 179.7(6) . . . . ?
C47 C48 C02W C76 -95.0(6) . . . . ?
C47 C46 C53 C55 -61.2(8) . . . . ?
C47 C46 C53 C52 -179.3(7) . . . . ?
C47 C46 C53 C54 56.9(9) . . . . ?
C026 C01T C023 C024 177.2(5) . . . . ?
C026 C01T C023 C03P -4.5(8) . . . . ?
C026 C047 C04N C03P -0.7(10) . . . . ?
C026 C047 C04N C056 170.9(7) . . . . ?
C69 C68 C65 C67 0.6(10) . . . . ?
C69 C68 C65 C62 -176.9(7) . . . . ?
C39 C01H C01Q O00O 8.8(7) . . . . ?
C39 C01H C01Q C02L -168.0(5) . . . . ?
C39 C01H C02B C03T 170.8(6) . . . . ?
C39 C38 C33 C35 -173.7(6) . . . . ?
C39 C38 C37 C36 167.9(5) . . . . ?
C39 C38 C37 O1 -17.7(9) . . . . ?
C029 C01R C01S C03H 169.4(5) . . . . ?
C029 C02L C02S C03T -171.4(6) . . . . ?
C02A C01M C82 C81 179.0(6) . . . . ?
C02B C01H C01Q O00O -177.6(5) . . . . ?
C02B C01H C01Q C02L 5.6(8) . . . . ?
C02B C01H C39 C38 41.4(7) . . . . ?
C02B C03T C052 C05T -152.1(9) . . . . ?
C02B C03T C052 C95 9.7(15) . . . . ?
C02B C03T C052 C109 108.2(9) . . . . ?
C02B C03T C052 C10A -58.1(13) . . . . ?
C36 C34 C35 C33 -6.1(10) . . . . ?
C36 C34 C35 C29 175.8(7) . . . . ?
C02E C01C C01J C018 179.9(5) . . . . ?
C02E C01C C01J C02R -0.4(8) . . . . ?
C02E C03X C048 C02R 1.2(9) . . . . ?
C02E C03X C048 C051 -179.5(6) . . . . ?
C70 C66 C71 C72 -60.4(7) . . . . ?
C70 C66 C67 C65 -2.7(9) . . . . ?
C70 C69 C79 C78 -84.8(6) . . . . ?
C70 C69 C68 C65 3.0(9) . . . . ?
C02G C01F C7 C8 -142.5(5) . . . . ?
C02G C01F C7 C6 42.0(7) . . . . ?
C02G C03F C03Z C03N -0.4(11) . . . . ?
C02G C03F C03Z C106 -179.8(7) . . . . ?
C21 C22 C23 C24 0.8(11) . . . . ?
C21 C22 C100 C36 99.9(6) . . . . ?
C21 C19 C18 C16 93.8(9) . . . . ?
C21 C19 C20 C24 0.9(13) . . . . ?
C6 C7 C8 O00Q 178.9(5) . . . . ?
C6 C7 C8 C9 2.0(8) . . . . ?
C6 C5 C10 C9 -1.2(9) . . . . ?
C6 C5 C1 C2 120.8(7) . . . . ?
C6 C5 C1 C3 0.3(9) . . . . ?
C6 C5 C1 C4 -123.8(7) . . . . ?
O02K Ti7 O1 C37 143.1(17) . . . . ?
C02L C02S C03T C02B 1.8(11) . . . . ?
C02L C02S C03T C052 178.9(7) . . . . ?
C02M C035 C03D C02E -88.2(6) . . . . ?
C02M C037 C03A C03Q -1.9(9) . . . . ?
C02M C037 C03I C031 -57.4(7) . . . . ?
C71 C66 C70 O00W 10.6(7) . . . . ?
C71 C66 C70 C69 -165.4(5) . . . . ?
C71 C66 C67 C65 169.3(6) . . . . ?
C71 C72 C73 C74 -168.0(9) . . . . ?
C02O C03O C03U C036 2.8(9) . . . . ?
C02O C03O C04E C108 52.8(13) . . . . ?
C02O C03O C04E C92 -177.3(11) . . . . ?
C02O C03O C04E C103 -64.8(12) . . . . ?
C02O C03O C04E C93 11.2(13) . . . . ?
C02O C03O C04E C89 111.3(11) . . . . ?
C02O C03O C04E C90 -122.9(14) . . . . ?
C02P C02Q C030 C026 87.5(6) . . . . ?
C02P C03H C04J C053 -126.8(8) . . . . ?
C02P C03H C04J C05C 112.2(7) . . . . ?
C02P C03H C04J C05W -4.2(9) . . . . ?
C02Q C01O C01R C01S 3.0(8) . . . . ?
C02Q C01O C01R C029 -166.4(5) . . . . ?
C02Q C02P C03H C01S 1.7(8) . . . . ?
C02Q C02P C03H C04J -179.0(5) . . . . ?
C02R C048 C051 C04M 1.5(10) . . . . ?
C02R C048 C051 C04P 123.7(8) . . . . ?
C02R C048 C051 C05L -118.0(7) . . . . ?
C02S C03T C052 C05T 30.8(13) . . . . ?
C02S C03T C052 C95 -167.4(12) . . . . ?
C02S C03T C052 C109 -68.9(10) . . . . ?
C02S C03T C052 C10A 124.8(12) . . . . ?
C02T C036 C03U C03O -3.3(8) . . . . ?
C78 C84 C01M C02A -179.4(5) . . . . ?
C78 C84 C01M C82 0.3(8) . . . . ?
C78 C80 C81 C82 -2.2(11) . . . . ?
C78 C80 C81 C94 173.0(8) . . . . ?
C34 C36 C37 C38 5.7(9) . . . . ?
C34 C36 C37 O1 -168.5(6) . . . . ?
C34 C36 C100 C22 102.6(6) . . . . ?
C34 C35 C29 C30 -174.3(8) . . . . ?
C34 C35 C29 C32 42.7(13) . . . . ?
C34 C35 C29 C31 -65.4(10) . . . . ?
C02W C76 C77 O00H 7.3(8) . . . . ?
C02W C76 C77 C72 -170.8(5) . . . . ?
C02W C76 C75 C74 170.0(8) . . . . ?
C02W C48 C47 C46 -175.8(5) . . . . ?
C67 C66 C70 O00W -177.5(5) . . . . ?
C67 C66 C70 C69 6.6(8) . . . . ?
C67 C66 C71 C72 127.9(6) . . . . ?
C67 C65 C62 C61 33.3(12) . . . . ?
C67 C65 C62 C60 -74.3(10) . . . . ?
C67 C65 C62 C64 -176.3(11) . . . . ?
C67 C65 C62 C63 119.9(11) . . . . ?
C5 C10 C9 C8 1.3(10) . . . . ?
C5 C10 C9 C11 -171.6(6) . . . . ?
C02Z C020 C024 C023 -88.3(6) . . . . ?
C02Z C020 C03N C03Z -0.2(9) . . . . ?
C02Z C02G C03F C03Z 0.1(9) . . . . ?
C030 C026 C047 C04N 177.9(6) . . . . ?
C031 C040 C04F C039 3.9(11) . . . . ?
C031 C040 C04F C04K -176.1(7) . . . . ?
C032 C035 C03D C02E 88.6(7) . . . . ?
C032 C03Q C04L C05A -59.7(10) . . . . ?
C032 C03Q C04L C05G -177.5(7) . . . . ?
C032 C03Q C04L C05U 62.4(9) . . . . ?
C10 C5 C1 C2 -58.1(8) . . . . ?
C10 C5 C1 C3 -178.7(7) . . . . ?
C10 C5 C1 C4 57.2(8) . . . . ?
C10 C9 C11 C12 -93.1(8) . . . . ?
C9 C11 C12 C17 -58.6(9) . . . . ?
C9 C11 C12 C13 133.2(8) . . . . ?
C035 C02M C037 C03A 4.4(8) . . . . ?
C035 C02M C037 C03I -166.3(5) . . . . ?
C035 C032 C03Q C03A 3.2(10) . . . . ?
C035 C032 C03Q C04L -179.8(6) . . . . ?
C036 C02T C03B C02A -179.1(5) . . . . ?
C036 C02T C03B C02O -0.1(8) . . . . ?
C037 C02M C035 C032 -3.0(8) . . . . ?
C037 C02M C035 C03D 174.0(5) . . . . ?
C037 C03A C03Q C032 -1.7(10) . . . . ?
C037 C03A C03Q C04L -178.5(6) . . . . ?
O1 Ti7 O02K C110 163.5(7) . . . . ?
C039 C01P C01Z O00K -176.8(5) . . . . ?
C039 C01P C01Z C031 3.6(9) . . . . ?
C039 C01P C021 C036 37.2(8) . . . . ?
C039 C04F C04K C04V -117.6(7) . . . . ?
C039 C04F C04K C04Y 125.1(8) . . . . ?
C039 C04F C04K C05E 0.7(11) . . . . ?
C03A C037 C03I C031 132.4(6) . . . . ?
C03A C03Q C04L C05A 117.1(8) . . . . ?
C03A C03Q C04L C05G -0.8(11) . . . . ?
C03A C03Q C04L C05U -120.8(9) . . . . ?
C03B C02O C03O C03U -0.9(9) . . . . ?
C03B C02O C03O C04E -179.9(6) . . . . ?
C03B C02T C036 C021 179.8(5) . . . . ?
C03B C02T C036 C03U 1.9(8) . . . . ?
C03D C02E C03X C048 -177.8(6) . . . . ?
C79 C69 C70 O00W -4.3(7) . . . . ?
C79 C69 C70 C66 171.6(5) . . . . ?
C79 C69 C68 C65 -175.3(6) . . . . ?
C79 C78 C80 C81 -177.9(7) . . . . ?
C03F C02G C02Z O015 -172.5(5) . . . . ?
C03F C02G C02Z C020 0.1(8) . . . . ?
C03F C03Z C106 C97 -64.9(10) . . . . ?
C03F C03Z C106 C107 45.6(13) . . . . ?
C03F C03Z C106 C101 -175.9(9) . . . . ?
O03G Ti7 O1 C37 -41.9(17) . . . . ?
C03H C02P C02Q C01O 0.7(8) . . . . ?
C03H C02P C02Q C030 -175.6(5) . . . . ?
C03I C031 C040 C04F -174.1(7) . . . . ?
C03I C037 C03A C03Q 168.8(6) . . . . ?
C33 C38 C39 C01H -92.0(6) . . . . ?
C33 C38 C37 C36 -6.2(9) . . . . ?
C33 C38 C37 O1 168.2(6) . . . . ?
C33 C35 C29 C30 7.7(13) . . . . ?
C33 C35 C29 C32 -135.3(9) . . . . ?
C33 C35 C29 C31 116.6(9) . . . . ?
C68 C69 C70 O00W 177.3(5) . . . . ?
C68 C69 C70 C66 -6.7(8) . . . . ?
C68 C69 C79 C78 93.5(6) . . . . ?
C68 C65 C62 C61 -149.3(8) . . . . ?
C68 C65 C62 C60 103.1(9) . . . . ?
C68 C65 C62 C64 1.1(14) . . . . ?
C68 C65 C62 C63 -62.7(13) . . . . ?
C37 C38 C39 C01H 94.3(6) . . . . ?
C37 C38 C33 C35 0.2(9) . . . . ?
C37 C36 C34 C35 0.6(9) . . . . ?
C37 C36 C100 C22 -81.7(7) . . . . ?
C72 C73 C74 C75 -1.1(16) . . . . ?
C72 C73 C74 C56 175.0(10) . . . . ?
C03N C020 C024 C023 93.9(6) . . . . ?
C03N C020 C02Z O015 172.6(5) . . . . ?
C03N C020 C02Z C02G -0.1(8) . . . . ?
C03N C03Z C106 C97 115.7(9) . . . . ?
C03N C03Z C106 C107 -133.8(10) . . . . ?
C03N C03Z C106 C101 4.7(13) . . . . ?
C03O C02O C03B C02A 178.6(5) . . . . ?
C03O C02O C03B C02T -0.4(9) . . . . ?
C03P C023 C024 C020 -77.8(7) . . . . ?
C03P C04N C056 C04G -53.2(10) . . . . ?
C03P C04N C056 C054 -175.5(8) . . . . ?
C03P C04N C056 C05S 66.3(9) . . . . ?
C03Q C032 C035 C02M -1.0(9) . . . . ?
C03Q C032 C035 C03D -177.8(6) . . . . ?
C110 Ti7 O1 C37 150.7(17) . . . . ?
C75 C76 C77 O00H -177.7(6) . . . . ?
C75 C76 C77 C72 4.2(9) . . . . ?
C75 C76 C02W C48 41.5(8) . . . . ?
C75 C74 C56 C58 -127.0(12) . . . . ?
C75 C74 C56 C57 110.7(12) . . . . ?
C75 C74 C56 C59 -3.2(17) . . . . ?
C03U C03O C04E C108 -126.2(11) . . . . ?
C03U C03O C04E C92 3.7(13) . . . . ?
C03U C03O C04E C103 116.2(12) . . . . ?
C03U C03O C04E C93 -167.8(11) . . . . ?
C03U C03O C04E C89 -67.7(11) . . . . ?
C03U C03O C04E C90 58.1(15) . . . . ?
C19 C18 C16 C17 -88.0(9) . . . . ?
C19 C18 C16 C15 88.8(9) . . . . ?
C19 C20 C24 C23 -0.6(14) . . . . ?
C19 C20 C24 C27 174.9(10) . . . . ?
C03X C02E C03D C035 -86.1(6) . . . . ?
C03X C048 C051 C04M -177.8(7) . . . . ?
C03X C048 C051 C04P -55.6(9) . . . . ?
C03X C048 C051 C05L 62.7(9) . . . . ?
C040 C031 C03I C037 -89.1(7) . . . . ?
C040 C04F C04K C04V 62.3(9) . . . . ?
C040 C04F C04K C04Y -55.0(9) . . . . ?
C040 C04F C04K C05E -179.4(8) . . . . ?
C23 C22 C21 O00V 178.5(5) . . . . ?
C23 C22 C21 C19 -0.5(9) . . . . ?
C23 C22 C100 C36 -77.6(7) . . . . ?
C23 C24 C27 C28 -17.2(19) . . . . ?
C23 C24 C27 C25 129.3(13) . . . . ?
C23 C24 C27 C26 -131.9(14) . . . . ?
C82 C01M C02A C03B -83.7(6) . . . . ?
C82 C81 C94 C104 -47.8(19) . . . . ?
C82 C81 C94 C102 -178.6(9) . . . . ?
C82 C81 C94 C105 88.1(12) . . . . ?
C82 C81 C94 C96 152.0(16) . . . . ?
C82 C81 C94 C91 -107.5(10) . . . . ?
C82 C81 C94 C98 -7.2(16) . . . . ?
C1 C5 C10 C9 177.8(6) . . . . ?
C80 C78 C79 C69 -85.1(6) . . . . ?
C80 C81 C94 C104 137.1(16) . . . . ?
C80 C81 C94 C102 6.3(14) . . . . ?
C80 C81 C94 C105 -87.0(14) . . . . ?
C80 C81 C94 C96 -23(2) . . . . ?
C80 C81 C94 C91 77.4(11) . . . . ?
C80 C81 C94 C98 177.7(13) . . . . ?
C18 C19 C20 C24 179.3(8) . . . . ?
C18 C16 C15 C14 -171.3(9) . . . . ?
C047 C026 C030 C02Q -90.2(6) . . . . ?
C047 C04N C056 C04G 135.3(8) . . . . ?
C047 C04N C056 C054 13.0(11) . . . . ?
C047 C04N C056 C05S -105.2(9) . . . . ?
C17 C16 C15 C14 5.5(13) . . . . ?
C17 C12 C13 C14 -2.9(15) . . . . ?
C11 C12 C13 C14 165.9(9) . . . . ?
C16 C17 C12 C11 -164.8(7) . . . . ?
C16 C17 C12 C13 3.6(12) . . . . ?
C16 C15 C14 C13 -4.9(15) . . . . ?
C16 C15 C14 C87 175.0(9) . . . . ?
C04E C03O C03U C036 -178.1(6) . . . . ?
C15 C14 C87 C85 67.9(13) . . . . ?
C15 C14 C87 C86 -176.6(11) . . . . ?
C15 C14 C87 C88 -50.3(15) . . . . ?
C20 C19 C18 C16 -84.5(9) . . . . ?
C20 C24 C27 C28 167.4(12) . . . . ?
C20 C24 C27 C25 -46.0(18) . . . . ?
C20 C24 C27 C26 52.7(18) . . . . ?
C12 C17 C16 C18 172.0(7) . . . . ?
C12 C17 C16 C15 -4.9(12) . . . . ?
C12 C13 C14 C15 3.5(16) . . . . ?
C12 C13 C14 C87 -176.4(10) . . . . ?
C73 C74 C56 C58 57.2(15) . . . . ?
C73 C74 C56 C57 -65.1(14) . . . . ?
C73 C74 C56 C59 -179.1(11) . . . . ?
C13 C14 C87 C85 -112.3(12) . . . . ?
C13 C14 C87 C86 3.3(16) . . . . ?
C13 C14 C87 C88 129.6(12) . . . . ?
C100 C22 C21 O00V 1.0(8) . . . . ?
C100 C22 C21 C19 -178.0(6) . . . . ?
C100 C22 C23 C24 178.4(7) . . . . ?
C100 C36 C34 C35 176.4(6) . . . . ?
C100 C36 C37 C38 -170.0(5) . . . . ?
C100 C36 C37 O1 15.7(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.505 0.250 0.255 4569.5 403.1 ?
2 0.000 0.100 0.750 71.0 13.2 ?
3 0.000 0.247 0.250 362.6 47.7 ?
4 -0.252 0.750 -0.002 4569.5 403.1 ?
5 0.000 0.753 0.750 362.6 47.5 ?
6 0.000 0.900 0.250 71.0 13.2 ?
7 0.214 0.263 0.167 7.2 0.5 ?
8 0.214 0.738 0.667 7.2 0.5 ?
9 0.500 0.253 0.750 362.6 47.5 ?
10 0.286 0.238 0.833 7.2 0.5 ?
11 0.500 0.747 0.250 362.6 47.7 ?
12 0.286 0.763 0.333 7.2 0.5 ?
13 0.500 0.400 0.250 71.0 13.2 ?
14 0.500 0.600 0.750 71.0 13.2 ?
15 0.714 0.238 0.667 7.2 0.5 ?
16 0.714 0.763 0.167 7.2 0.5 ?
17 0.786 0.263 0.333 7.2 0.5 ?
18 0.786 0.738 0.833 7.2 0.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti16L4-1-HGa
_audit_block_doi                 10.5517/ccdc.csd.cc2bzp45
_database_code_depnum_ccdc_archive 'CCDC 2174437'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C368 H420 O76 Ti16, 2(C2 H3 N), 30[H2O], 1.5[H2O], 6[H2O], 1.5[H2O]'
_chemical_formula_sum            'C372 H426 N2 O76 Ti16'
_chemical_formula_weight         6907.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.8238(16)
_cell_length_b                   32.5568(14)
_cell_length_c                   37.8922(16)
_cell_angle_alpha                90
_cell_angle_beta                 115.418(2)
_cell_angle_gamma                90
_cell_volume                     43259(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9494
_cell_measurement_temperature    150
_cell_measurement_theta_max      51.34
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.1015 after correction.
The Ratio of minimum to maximum transmission is 0.7480.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             14528
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            258562
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        51.539
_diffrn_reflns_theta_max         51.539
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27109
_reflns_number_total             35703
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2225
_refine_ls_number_reflns         35703
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1836P)²+21.9787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.2729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C36
 2.2 with sigma of 0.01
 C5-C15A
 2.2 with sigma of 0.01
 C34-C6
 1.45 with sigma of 0.01
 C34-C29
 2.4 with sigma of 0.01
 C29-C6
 1.45 with sigma of 0.01
 C22A-C23A
 2.2 with sigma of 0.01
 C19-C20
 1.45 with sigma of 0.01
 C37-C39
 1.45 with sigma of 0.01
 C43-C45
 1.45 with sigma of 0.01
 H21A-H03V
 2 with sigma of 0.01
 H36A-H38A
 2 with sigma of 0.01
 C05D-C24 \\sim C05D-C24A
 with sigma of 0.02
 C05D-C22 \\sim C05D-C22A
 with sigma of 0.02
 C05D-C23 \\sim C05D-C23A
 with sigma of 0.02
 Ti07-O1 \\sim Ti07-O1A
 with sigma of 0.02
 Ti08-O6 \\sim Ti08-O6A
 with sigma of 0.04
 O1-C02V \\sim O1A-C02V
 with sigma of 0.02
 C02D-O6 \\sim C02D-O6A
 with sigma of 0.04
 C35-C15 \\sim C35-C15A
 with sigma of 0.02
 C35-C14 \\sim C35-C5
 with sigma of 0.02
 C35-C13 \\sim C35-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28 \\sim C8 \\sim C9 \\sim C7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
C27 \\sim C35 \\sim C5 \\sim C15: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
C37 \\sim C38 \\sim C36 \\sim C39: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
C29 \\sim C6 \\sim C33 \\sim C34: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
C19 \\sim C44 \\sim C20 \\sim C21: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C7) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O1) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C43) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C15A, C5, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C14, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(O6A)=1-FVAR(2)
 Sof(O6)=FVAR(2)
 Sof(O1A)=1-FVAR(3)
 Sof(O1)=FVAR(3)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(4)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(4)
6.a Riding coordinates:
 C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C34(H34A,H34B,H34C), C27(H27A,H27B,
 H27C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
6.b Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01V(H01C,H01D), C021(H02A,H02B), C023(H02C,H02D), C027(H02E,
 H02F), C02C(H02G,H02H), C02I(H02K,H02L), C02J(H02M,H02N), C02L(H02O,H02P),
 C02T(H02S,H02T), C02W(H02U,H02V), C02Z(H02W,H02Y), C031(H03A,H03B), C03M(H03C,
 H03E), C03S(H03G,H03H), C043(H04A,H04B)
6.c Aromatic/amide H refined with riding coordinates:
 C01H(H01H), C01J(H01J), C020(H020), C029(H029), C02E(H02I), C02H(H02J),
 C02M(H02Q), C02N(H02R), C02X(H02X), C032(H032), C034(H034), C038(H038),
 C039(H039), C03D(H03D), C03F(H03F), C03J(H03J), C03L(H03L), C03Q(H03Q),
 C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y),
 C03Z(H03Z), C041(H041), C044(H044), C045(H045), C048(H048), C04A(H04C),
 C04B(H04D), C04H(H04K), C057(H057), C05B(H05B)
6.d Idealised Me refined as rotating group:
 C04E(H04E,H04F,H04G), C04F(H04H,H04I,H04J), C04I(H04L,H04M,H04N), C04M(H04O,
 H04P,H04Q), C04R(H04R,H04S,H04T), C04V(H04U,H04V,H04W), C04Y(H04X,H04Y,H),
 C04Z(H04Z,HA,HB), C32(H32A,H32B,H32C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C29(H29A,H29B,H29C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C05U(H05A,H05C,H05D),
 C15(H15A,H15B,H15C), C05X(H05E,H05F,H05G), C4(H4A,H4B,H4C), C062(H06A,H06B,
 H06C), C065(H06D,H06E,H06F), C24(H24A,H24B,H24C), C068(H06G,H06H,H06I), C3(H3A,
 H3B,H3C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C06E(H06J,H06K,H06L),
 C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C7(H7A,H7B,H7C), C25(H25A,H25B,H25C),
  C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C19(H19A,H19B,
 H19C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C44(H44A,H44B,H44C), C23(H23A,
 H23B,H23C), C22A(H22D,H22E,H22F), C24A(H24D,H24E,H24F), C23A(H23D,H23E,H23F),
 C5(H5A,H5B,H5C), C15A(H15D,H15E,H15F), C39(H39A,H39B,H39C), C45(H45A,H45B,
 H45C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti01 Ti 0.43533(2) 0.95494(2) 0.26402(2) 0.05208(17) Uani 1 1 d . . . . .
Ti02 Ti 0.47328(2) 0.54438(2) 0.30717(2) 0.05426(18) Uani 1 1 d . . . . .
Ti03 Ti 0.35832(2) 0.66621(2) 0.31276(2) 0.05230(17) Uani 1 1 d . . . . .
Ti04 Ti 0.40244(2) 0.82683(2) 0.36135(2) 0.05392(18) Uani 1 1 d . . . . .
Ti05 Ti 0.43252(2) 0.61122(2) 0.35592(2) 0.05977(19) Uani 1 1 d . . . . .
Ti06 Ti 0.45510(2) 0.91223(2) 0.34569(2) 0.05922(19) Uani 1 1 d . . . . .
Ti07 Ti 0.37790(2) 0.87823(3) 0.28362(2) 0.0734(2) Uani 1 1 d D . . . .
Ti08 Ti 0.39253(2) 0.58773(3) 0.26787(2) 0.0801(3) Uani 1 1 d D . . . .
O009 O 0.51102(7) 0.50368(8) 0.22698(7) 0.0582(6) Uani 1 1 d . . . . .
O00A O 0.34814(7) 0.71431(8) 0.34421(7) 0.0555(6) Uani 1 1 d . . . . .
O00B O 0.36600(7) 0.77957(8) 0.36435(7) 0.0590(6) Uani 1 1 d . . . . .
O00C O 0.47495(7) 0.91445(7) 0.25734(7) 0.0534(6) Uani 1 1 d . . . . .
O00D O 0.38844(7) 0.62959(8) 0.30255(7) 0.0560(6) Uani 1 1 d . . . . .
O00E O 0.48823(7) 0.58488(8) 0.27235(7) 0.0563(6) Uani 1 1 d . . . . .
O00F O 0.39606(6) 0.71284(8) 0.31208(7) 0.0533(6) Uani 1 1 d . . . . .
O00G O 0.41205(7) 0.77848(8) 0.32937(7) 0.0562(6) Uani 1 1 d . . . . .
O00H O 0.42247(7) 0.86474(8) 0.33876(7) 0.0588(6) Uani 1 1 d . . . . .
O00I O 0.52552(7) 0.99562(7) 0.24316(7) 0.0549(6) Uani 1 1 d . . . . .
O00J O 0.47110(7) 0.96105(8) 0.32393(7) 0.0596(6) Uani 1 1 d . . . . .
O00K O 0.32593(6) 0.68440(8) 0.26359(7) 0.0565(6) Uani 1 1 d . . . . .
O00L O 0.52227(7) 0.55212(8) 0.34491(7) 0.0596(6) Uani 1 1 d . . . . .
O00M O 0.39690(7) 0.64650(8) 0.36913(7) 0.0585(6) Uani 1 1 d . . . . .
O00N O 0.41944(7) 0.53803(9) 0.26054(7) 0.0638(7) Uani 1 1 d . . . . .
O00O O 0.44591(7) 0.58533(8) 0.31705(7) 0.0611(6) Uani 1 1 d . . . . .
O00P O 0.40580(7) 0.94840(8) 0.21129(7) 0.0589(6) Uani 1 1 d . . . . .
O00Q O 0.32110(7) 0.63606(8) 0.31706(7) 0.0604(6) Uani 1 1 d . . . . .
O00R O 0.42011(7) 0.91229(8) 0.28596(7) 0.0556(6) Uani 1 1 d . . . . .
O00S O 0.38770(7) 0.85901(8) 0.39098(7) 0.0618(6) Uani 1 1 d . . . . .
O00T O 0.35433(7) 0.84228(8) 0.31086(7) 0.0606(6) Uani 1 1 d . . . . .
O00U O 0.44489(7) 0.80743(8) 0.40356(7) 0.0618(6) Uani 1 1 d . . . . .
O00V O 0.40778(7) 0.99854(8) 0.26708(7) 0.0603(6) Uani 1 1 d . . . . .
O00W O 0.49927(7) 0.88332(10) 0.35525(8) 0.0711(7) Uani 1 1 d . . . . .
O00X O 0.46518(7) 0.50062(9) 0.33161(7) 0.0636(7) Uani 1 1 d . . . . .
O00Y O 0.47130(7) 0.64980(9) 0.37390(7) 0.0689(7) Uani 1 1 d . . . . .
C00Z C 0.500000 0.52034(17) 0.250000 0.0537(12) Uani 1 2 d S T P . .
O010 O 0.47522(11) 0.92579(11) 0.39840(9) 0.0875(9) Uani 1 1 d . . . . .
C011 C 0.36687(10) 0.74700(12) 0.34757(10) 0.0537(8) Uani 1 1 d . . . . .
O012 O 0.39801(10) 0.56086(10) 0.34979(11) 0.0862(9) Uani 1 1 d . . . . .
O013 O 0.41164(11) 0.94675(11) 0.34975(11) 0.0902(9) Uani 1 1 d . . . . .
C014 C 0.500000 0.97840(15) 0.250000 0.0507(11) Uani 1 2 d S T P . .
C015 C 0.500000 0.93183(15) 0.250000 0.0468(10) Uani 1 2 d S T P . .
C016 C 0.39417(9) 0.74602(12) 0.32764(10) 0.0529(8) Uani 1 1 d . . . . .
O017 O 0.46076(11) 0.58160(12) 0.40177(10) 0.0980(10) Uani 1 1 d . . . . .
C018 C 0.31808(10) 0.78603(12) 0.24737(11) 0.0586(9) Uani 1 1 d . . . . .
H01A H 0.309717 0.756990 0.243710 0.070 Uiso 1 1 calc R U . . .
H01B H 0.345703 0.786438 0.264903 0.070 Uiso 1 1 calc R U . . .
C019 C 0.500000 0.56732(16) 0.250000 0.0533(12) Uani 1 2 d S T P . .
C01A C 0.29708(10) 0.80865(12) 0.26713(11) 0.0599(9) Uani 1 1 d . . . . .
C01B C 0.29694(11) 0.64200(12) 0.33421(12) 0.0620(9) Uani 1 1 d . . . . .
C01C C 0.53953(10) 0.54075(13) 0.38321(11) 0.0597(9) Uani 1 1 d . . . . .
C01D C 0.26499(10) 0.66642(14) 0.31529(12) 0.0656(10) Uani 1 1 d . . . . .
C01E C 0.37008(10) 0.95885(12) 0.18544(10) 0.0576(9) Uani 1 1 d . . . . .
C01F C 0.28832(10) 0.66159(12) 0.19874(11) 0.0589(9) Uani 1 1 d . . . . .
C01G C 0.31204(11) 0.80365(12) 0.20803(12) 0.0611(9) Uani 1 1 d . . . . .
C01H C 0.25340(12) 0.64756(15) 0.17066(12) 0.0719(11) Uani 1 1 d . . . . .
H01H H 0.251596 0.639468 0.145834 0.086 Uiso 1 1 calc R U . . .
C01I C 0.31555(10) 0.83570(12) 0.29832(11) 0.0585(9) Uani 1 1 d . . . . .
C01J C 0.25839(11) 0.80069(14) 0.25431(12) 0.0681(10) Uani 1 1 d . . . . .
H01J H 0.246081 0.781751 0.233596 0.082 Uiso 1 1 calc R U . . .
O1 O 0.36675(19) 0.8476(2) 0.24194(13) 0.060(2) Uani 0.620(16) 1 d D U P A 1
C01L C 0.29152(10) 0.67186(12) 0.23545(10) 0.0568(9) Uani 1 1 d . . . . .
C01M C 0.53625(11) 0.88373(15) 0.38339(11) 0.0687(11) Uani 1 1 d . . . . .
C01N C 0.55080(10) 0.57231(13) 0.41143(11) 0.0606(9) Uani 1 1 d . . . . .
C01O C 0.42435(11) 0.68259(13) 0.42976(11) 0.0647(10) Uani 1 1 d . . . . .
C01P C 0.39639(10) 0.51587(14) 0.19407(11) 0.0657(10) Uani 1 1 d . . . . .
C01Q C 0.35924(12) 1.00093(13) 0.17790(12) 0.0677(10) Uani 1 1 d . . . . .
C01R C 0.41054(10) 1.03998(13) 0.26575(12) 0.0628(10) Uani 1 1 d . . . . .
C01S C 0.37754(12) 0.83504(14) 0.44501(11) 0.0667(10) Uani 1 1 d . . . . .
C01T C 0.45197(11) 0.83226(14) 0.46574(11) 0.0680(10) Uani 1 1 d . . . . .
C01U C 0.36412(12) 0.85421(14) 0.40916(12) 0.0673(10) Uani 1 1 d . . . . .
C01V C 0.25939(11) 0.69168(14) 0.27993(11) 0.0684(10) Uani 1 1 d . . . . .
H01C H 0.279729 0.712763 0.288547 0.082 Uiso 1 1 calc R U . . .
H01D H 0.234883 0.706469 0.271794 0.082 Uiso 1 1 calc R U . . .
C01W C 0.39864(11) 0.65381(13) 0.40597(10) 0.0601(9) Uani 1 1 d . . . . .
C01X C 0.46628(11) 0.82577(13) 0.43841(10) 0.0611(9) Uani 1 1 d . . . . .
C01Y C 0.56251(11) 0.91105(15) 0.38003(11) 0.0691(11) Uani 1 1 d . . . . .
C01Z C 0.53666(11) 0.98203(15) 0.35544(11) 0.0698(11) Uani 1 1 d . . . . .
C020 C 0.35285(12) 0.83162(15) 0.46252(12) 0.0726(11) Uani 1 1 d . . . . .
H020 H 0.361701 0.818742 0.487367 0.087 Uiso 1 1 calc R U . . .
C021 C 0.40638(11) 0.55616(14) 0.18191(11) 0.0662(10) Uani 1 1 d . . . . .
H02A H 0.418527 0.550822 0.164109 0.079 Uiso 1 1 calc R U . . .
H02B H 0.425447 0.570116 0.205375 0.079 Uiso 1 1 calc R U . . .
C022 C 0.29566(11) 0.85580(13) 0.31610(11) 0.0653(10) Uani 1 1 d . . . . .
C023 C 0.38923(13) 1.03539(13) 0.19222(13) 0.0707(11) Uani 1 1 d . . . . .
H02C H 0.413558 1.023205 0.194784 0.085 Uiso 1 1 calc R U . . .
H02D H 0.381659 1.055850 0.170878 0.085 Uiso 1 1 calc R U . . .
C024 C 0.37292(11) 0.58498(13) 0.16164(12) 0.0655(10) Uani 1 1 d . . . . .
C025 C 0.39253(11) 0.46969(15) 0.24306(13) 0.0730(11) Uani 1 1 d . . . . .
C026 C 0.49830(11) 0.99088(14) 0.34388(11) 0.0638(10) Uani 1 1 d . . . . .
C027 C 0.32183(11) 0.67017(13) 0.18867(12) 0.0650(10) Uani 1 1 d . . . . .
H02E H 0.316987 0.696909 0.174924 0.078 Uiso 1 1 calc R U . . .
H02F H 0.344927 0.673568 0.213562 0.078 Uiso 1 1 calc R U . . .
C028 C 0.54618(11) 0.49951(13) 0.39359(12) 0.0679(10) Uani 1 1 d . . . . .
C029 C 0.24097(12) 0.67120(16) 0.33403(13) 0.0756(12) Uani 1 1 d . . . . .
H029 H 0.218254 0.686738 0.321160 0.091 Uiso 1 1 calc R U . . .
C02A C 0.37492(12) 0.63266(14) 0.41868(12) 0.0686(10) Uani 1 1 d . . . . .
C02B C 0.34463(11) 0.92798(13) 0.16554(11) 0.0652(10) Uani 1 1 d . . . . .
C02C C 0.44937(11) 0.70725(14) 0.41633(11) 0.0676(10) Uani 1 1 d . . . . .
H02G H 0.450309 0.735913 0.425413 0.081 Uiso 1 1 calc R U . . .
H02H H 0.437412 0.707684 0.387408 0.081 Uiso 1 1 calc R U . . .
C02D C 0.35960(14) 0.61001(14) 0.18249(12) 0.0727(11) Uani 1 1 d D . . . .
C02E C 0.28569(11) 0.78721(14) 0.17355(12) 0.0721(11) Uani 1 1 d . . . . .
H02I H 0.270520 0.764826 0.174740 0.087 Uiso 1 1 calc R U . . .
C02F C 0.48610(12) 1.02895(14) 0.35160(12) 0.0698(11) Uani 1 1 d . . . . .
C02G C 0.25904(10) 0.67131(13) 0.24347(11) 0.0633(10) Uani 1 1 d . . . . .
C02H C 0.42622(14) 0.69013(15) 0.46689(12) 0.0761(12) Uani 1 1 d . . . . .
H02J H 0.443697 0.710044 0.483201 0.091 Uiso 1 1 calc R U . . .
C02I C 0.54970(11) 0.94173(16) 0.34664(12) 0.0726(12) Uani 1 1 d . . . . .
H02K H 0.571134 0.946725 0.339605 0.087 Uiso 1 1 calc R U . . .
H02L H 0.528589 0.929433 0.323592 0.087 Uiso 1 1 calc R U . . .
C02J C 0.54000(12) 0.46584(14) 0.36388(14) 0.0763(12) Uani 1 1 d . . . . .
H02M H 0.561477 0.446294 0.375658 0.092 Uiso 1 1 calc R U . . .
H02N H 0.542218 0.478578 0.341227 0.092 Uiso 1 1 calc R U . . .
C02K C 0.28021(13) 0.80187(15) 0.13695(13) 0.0795(12) Uani 1 1 d . . . . .
C02L C 0.54641(11) 0.61620(14) 0.39865(12) 0.0689(11) Uani 1 1 d . . . . .
H02O H 0.526358 0.617396 0.371473 0.083 Uiso 1 1 calc R U . . .
H02P H 0.570576 0.624894 0.398016 0.083 Uiso 1 1 calc R U . . .
C02M C 0.22460(12) 0.65811(17) 0.21389(14) 0.0802(13) Uani 1 1 d . . . . .
H02Q H 0.202555 0.658117 0.218772 0.096 Uiso 1 1 calc R U . . .
C02N C 0.37813(14) 0.64069(16) 0.45578(12) 0.0772(12) Uani 1 1 d . . . . .
H02R H 0.362349 0.625860 0.464744 0.093 Uiso 1 1 calc R U . . .
C02O C 0.39812(11) 1.05920(13) 0.22965(13) 0.0678(10) Uani 1 1 d . . . . .
C02P C 0.49872(11) 0.66265(14) 0.40878(12) 0.0678(10) Uani 1 1 d . . . . .
C02Q C 0.49004(11) 0.69149(13) 0.43048(11) 0.0676(10) Uani 1 1 d . . . . .
C02R C 0.40266(10) 0.50797(14) 0.23259(11) 0.0654(10) Uani 1 1 d . . . . .
C02S C 0.54738(11) 0.85475(15) 0.41363(12) 0.0702(11) Uani 1 1 d . . . . .
C02T C 0.31297(12) 0.88733(14) 0.34882(13) 0.0709(11) Uani 1 1 d . . . . .
H02S H 0.334771 0.900788 0.346487 0.085 Uiso 1 1 calc R U . . .
H02T H 0.293673 0.908758 0.345302 0.085 Uiso 1 1 calc R U . . .
C02U C 0.42609(13) 1.06182(14) 0.30041(13) 0.0718(11) Uani 1 1 d . . . . .
C02V C 0.33439(14) 0.83654(14) 0.20610(13) 0.0732(11) Uani 1 1 d D . . . .
C02W C 0.51978(12) 0.82577(14) 0.41746(11) 0.0685(11) Uani 1 1 d . . . . .
H02U H 0.532540 0.798861 0.425999 0.082 Uiso 1 1 calc R U . . .
H02V H 0.498437 0.821842 0.391305 0.082 Uiso 1 1 calc R U . . .
C02X C 0.30422(12) 0.83286(14) 0.13675(12) 0.0712(11) Uani 1 1 d . . . . .
H02X H 0.302125 0.842330 0.112195 0.085 Uiso 1 1 calc R U . . .
C02Y C 0.46742(12) 0.45899(14) 0.32956(12) 0.0676(10) Uani 1 1 d . . . . .
C02Z C 0.41515(13) 0.81208(16) 0.46169(12) 0.0760(12) Uani 1 1 d . . . . .
H02W H 0.411572 0.787224 0.445440 0.091 Uiso 1 1 calc R U . . .
H02Y H 0.419438 0.802487 0.488048 0.091 Uiso 1 1 calc R U . . .
C030 C 0.50307(13) 0.44052(14) 0.34786(13) 0.0760(12) Uani 1 1 d . . . . .
C031 C 0.35801(11) 0.88394(12) 0.16926(12) 0.0633(9) Uani 1 1 d . . . . .
H03A H 0.364350 0.877992 0.147109 0.076 Uiso 1 1 calc R U . . .
H03B H 0.381951 0.881622 0.193496 0.076 Uiso 1 1 calc R U . . .
C032 C 0.25655(12) 0.84751(15) 0.30190(13) 0.0729(11) Uani 1 1 d . . . . .
H032 H 0.242503 0.861235 0.313630 0.087 Uiso 1 1 calc R U . . .
C033 C 0.53666(11) 0.64736(14) 0.42210(12) 0.0680(10) Uani 1 1 d . . . . .
C034 C 0.30358(13) 0.86486(17) 0.40868(13) 0.0804(13) Uani 1 1 d . . . . .
H034 H 0.278151 0.874833 0.396338 0.096 Uiso 1 1 calc R U . . .
C035 C 0.22102(11) 0.64495(16) 0.17761(12) 0.0771(12) Uani 1 1 d . . . . .
C036 C 0.32668(12) 0.86950(14) 0.38963(12) 0.0671(10) Uani 1 1 d . . . . .
C037 C 0.50327(11) 0.83851(15) 0.44565(11) 0.0680(10) Uani 1 1 d . . . . .
C038 C 0.51843(13) 0.70670(16) 0.46515(13) 0.0822(13) Uani 1 1 d . . . . .
H038 H 0.512052 0.726895 0.479451 0.099 Uiso 1 1 calc R U . . .
C039 C 0.47424(12) 0.85517(16) 0.49946(12) 0.0743(12) Uani 1 1 d . . . . .
H039 H 0.464562 0.860237 0.518214 0.089 Uiso 1 1 calc R U . . .
C03A C 0.33116(11) 0.63913(15) 0.16400(12) 0.0691(11) Uani 1 1 d . . . . .
O6 O 0.3845(3) 0.6134(2) 0.22502(16) 0.062(3) Uani 0.55(2) 1 d D U P B 1
C03C C 0.30657(12) 0.62464(14) 0.37115(13) 0.0686(10) Uani 1 1 d . . . . .
C03D C 0.35623(11) 0.58842(17) 0.12105(12) 0.0796(13) Uani 1 1 d . . . . .
H03D H 0.365120 0.571336 0.106377 0.096 Uiso 1 1 calc R U . . .
C03E C 0.23733(11) 0.82033(14) 0.27165(13) 0.0716(11) Uani 1 1 d . . . . .
C03F C 0.37982(12) 0.48462(17) 0.16641(13) 0.0794(12) Uani 1 1 d . . . . .
H03F H 0.375345 0.489853 0.140131 0.095 Uiso 1 1 calc R U . . .
O2 O 0.35347(15) 0.55762(14) 0.2668(2) 0.168(3) Uani 1 1 d . U . . .
C03H C 0.33126(12) 0.85109(13) 0.17021(12) 0.0658(10) Uani 1 1 d . . . . .
C03I C 0.43480(13) 0.43687(15) 0.30763(13) 0.0768(12) Uani 1 1 d . . . . .
C03J C 0.28129(14) 0.63167(17) 0.38825(14) 0.0810(12) Uani 1 1 d . . . . .
H03J H 0.286950 0.620243 0.413207 0.097 Uiso 1 1 calc R U . . .
C03K C 0.24840(14) 0.65479(18) 0.36976(15) 0.0841(13) Uani 1 1 d . . . . .
C03L C 0.59988(12) 0.91018(18) 0.40772(13) 0.0840(14) Uani 1 1 d . . . . .
H03L H 0.617647 0.928967 0.405641 0.101 Uiso 1 1 calc R U . . .
C03M C 0.39727(12) 0.46033(17) 0.28386(14) 0.0805(13) Uani 1 1 d . . . . .
H03C H 0.375423 0.443589 0.282438 0.097 Uiso 1 1 calc R U . . .
H03E H 0.397258 0.486344 0.297384 0.097 Uiso 1 1 calc R U . . .
C03N C 0.51047(12) 0.87084(16) 0.50624(12) 0.0749(12) Uani 1 1 d . . . . .
O3 O 0.34556(14) 0.91900(13) 0.2778(2) 0.165(3) Uani 1 1 d . U . . .
C03P C 0.31584(13) 0.84618(18) 0.44530(13) 0.0834(13) Uani 1 1 d . . . . .
C03Q C 0.52412(11) 0.86143(15) 0.47932(12) 0.0728(11) Uani 1 1 d . . . . .
H03Q H 0.548785 0.870887 0.483732 0.087 Uiso 1 1 calc R U . . .
C03R C 0.53380(13) 0.89515(18) 0.54358(13) 0.0855(14) Uani 1 1 d . . . . .
C03S C 0.44467(13) 1.03942(15) 0.33957(12) 0.0719(11) Uani 1 1 d . . . . .
H03G H 0.442698 1.056866 0.360018 0.086 Uiso 1 1 calc R U . . .
H03H H 0.430395 1.013749 0.337918 0.086 Uiso 1 1 calc R U . . .
C03T C 0.51431(15) 1.05788(17) 0.37172(14) 0.0866(14) Uani 1 1 d . . . . .
H03T H 0.506824 1.083753 0.377719 0.104 Uiso 1 1 calc R U . . .
C03U C 0.31544(12) 0.64173(18) 0.12372(12) 0.0811(13) Uani 1 1 d . . . . .
H03U H 0.296189 0.661627 0.110905 0.097 Uiso 1 1 calc R U . . .
C03V C 0.30722(13) 0.93855(16) 0.13992(14) 0.0826(13) Uani 1 1 d . . . . .
H03V H 0.289171 0.917401 0.127598 0.099 Uiso 1 1 calc DR U . . .
C03W C 0.56340(13) 1.01256(18) 0.37459(13) 0.0821(13) Uani 1 1 d . . . . .
H03W H 0.589608 1.007110 0.381805 0.099 Uiso 1 1 calc R U . . .
C03X C 0.37589(13) 0.44108(17) 0.21375(15) 0.0835(13) Uani 1 1 d . . . . .
H03X H 0.368087 0.415592 0.220168 0.100 Uiso 1 1 calc R U . . .
C03Y C 0.56789(13) 0.56070(17) 0.45057(13) 0.0834(13) Uani 1 1 d . . . . .
H03Y H 0.575376 0.581560 0.469966 0.100 Uiso 1 1 calc R U . . .
C03Z C 0.56330(13) 0.49141(17) 0.43382(14) 0.0864(14) Uani 1 1 d . . . . .
H03Z H 0.567425 0.463442 0.441675 0.104 Uiso 1 1 calc R U . . .
C040 C 0.55586(14) 0.69297(17) 0.47924(14) 0.0885(14) Uani 1 1 d . . . . .
C041 C 0.50479(16) 0.39813(16) 0.34533(16) 0.0962(16) Uani 1 1 d . . . . .
H041 H 0.528789 0.384773 0.357754 0.115 Uiso 1 1 calc R U . . .
C042 C 0.40324(17) 0.66928(17) 0.48040(13) 0.0868(14) Uani 1 1 d . . . . .
C043 C 0.34359(13) 0.60346(14) 0.39248(13) 0.0730(11) Uani 1 1 d . . . . .
H04A H 0.351450 0.590686 0.373368 0.088 Uiso 1 1 calc R U . . .
H04B H 0.340412 0.581259 0.408689 0.088 Uiso 1 1 calc R U . . .
C044 C 0.43763(16) 0.39465(17) 0.30605(16) 0.1001(18) Uani 1 1 d . . . . .
H044 H 0.415188 0.379231 0.291514 0.120 Uiso 1 1 calc R U . . .
C045 C 0.56406(13) 0.66380(16) 0.45705(13) 0.0794(12) Uani 1 1 d . . . . .
H045 H 0.589640 0.654548 0.466115 0.095 Uiso 1 1 calc R U . . .
O046 O 0.3946(2) 0.50059(17) 0.37430(18) 0.155(2) Uani 1 1 d . . . . .
C047 C 0.57446(15) 0.52017(18) 0.46246(13) 0.0935(16) Uani 1 1 d . . . . .
C048 C 0.42795(15) 1.10420(16) 0.29886(17) 0.0872(14) Uani 1 1 d . . . . .
H048 H 0.438781 1.119417 0.322526 0.105 Uiso 1 1 calc R U . . .
C049 C 0.36990(14) 0.44766(17) 0.17501(15) 0.0865(14) Uani 1 1 d . . . . .
C04A C 0.58572(12) 0.85535(18) 0.44085(13) 0.0824(14) Uani 1 1 d . . . . .
H04C H 0.593901 0.836238 0.461809 0.099 Uiso 1 1 calc R U . . .
C04B C 0.32258(14) 1.00974(15) 0.15160(16) 0.0903(15) Uani 1 1 d . . . . .
H04D H 0.314928 1.037641 0.146369 0.108 Uiso 1 1 calc R U . . .
C04C C 0.55314(14) 1.05032(19) 0.38338(14) 0.0889(15) Uani 1 1 d . . . . .
C04D C 0.19433(12) 0.81190(17) 0.25795(16) 0.0881(14) Uani 1 1 d . . . . .
C04E C 0.17281(15) 0.8538(2) 0.2464(2) 0.124(2) Uani 1 1 d . . . . .
H04E H 0.170031 0.861991 0.220392 0.186 Uiso 1 1 calc R U . . .
H04F H 0.187373 0.874857 0.265488 0.186 Uiso 1 1 calc R U . . .
H04G H 0.147523 0.851007 0.246002 0.186 Uiso 1 1 calc R U . . .
C04F C 0.17813(13) 0.7835(2) 0.2233(2) 0.1099(19) Uani 1 1 d . . . . .
H04H H 0.151231 0.778123 0.216766 0.165 Uiso 1 1 calc R U . . .
H04I H 0.192331 0.757593 0.229742 0.165 Uiso 1 1 calc R U . . .
H04J H 0.180282 0.796349 0.200981 0.165 Uiso 1 1 calc R U . . .
C04G C 0.61225(12) 0.88234(19) 0.43876(13) 0.0893(15) Uani 1 1 d . . . . .
C04H C 0.39983(14) 1.10205(14) 0.22917(16) 0.0845(13) Uani 1 1 d . . . . .
H04K H 0.390908 1.116096 0.204874 0.101 Uiso 1 1 calc R U . . .
C04I C 0.57269(16) 0.9080(2) 0.54644(16) 0.113(2) Uani 1 1 d . . . . .
H04L H 0.588667 0.883597 0.550209 0.169 Uiso 1 1 calc R U . . .
H04M H 0.584972 0.926672 0.568641 0.169 Uiso 1 1 calc R U . . .
H04N H 0.569414 0.921991 0.522299 0.169 Uiso 1 1 calc R U . . .
C04J C 0.32690(13) 0.61616(19) 0.10136(13) 0.0884(15) Uani 1 1 d . . . . .
C04K C 0.41453(17) 1.12458(16) 0.26404(17) 0.0949(15) Uani 1 1 d . . . . .
C26 C 0.28781(15) 0.8408(2) 0.46407(15) 0.0999(18) Uani 1 1 d . . . . .
C04M C 0.51163(16) 0.93454(17) 0.54328(16) 0.0936(15) Uani 1 1 d . . . . .
H04O H 0.508429 0.951416 0.520660 0.140 Uiso 1 1 calc R U . . .
H04P H 0.525843 0.950101 0.567341 0.140 Uiso 1 1 calc R U . . .
H04Q H 0.486514 0.927156 0.541649 0.140 Uiso 1 1 calc R U . . .
O04N O 0.3936(2) 0.97694(19) 0.3917(2) 0.181(3) Uani 1 1 d . . . . .
C04O C 0.29611(14) 0.97875(17) 0.13224(18) 0.1030(18) Uani 1 1 d . . . . .
C04P C 0.24922(19) 0.7849(2) 0.09904(17) 0.120(2) Uani 1 1 d . . . . .
C04R C 0.53905(17) 0.8681(2) 0.57949(13) 0.1049(18) Uani 1 1 d . . . . .
H04R H 0.514148 0.863141 0.579474 0.157 Uiso 1 1 calc R U . . .
H04S H 0.555663 0.882383 0.603598 0.157 Uiso 1 1 calc R U . . .
H04T H 0.550644 0.841829 0.577981 0.157 Uiso 1 1 calc R U . . .
C04S C 0.47154(17) 0.37417(16) 0.32462(17) 0.1039(18) Uani 1 1 d . . . . .
C04T C 0.35147(19) 0.4135(2) 0.14466(19) 0.112(2) Uani 1 1 d . . . . .
C04U C 0.4044(2) 0.6785(2) 0.52116(15) 0.115(2) Uani 1 1 d . . . . .
C04V C 0.3450(2) 0.4270(3) 0.10344(19) 0.147(3) Uani 1 1 d . . . . .
H04U H 0.327163 0.450147 0.095059 0.220 Uiso 1 1 calc R U . . .
H04V H 0.334408 0.404033 0.085247 0.220 Uiso 1 1 calc R U . . .
H04W H 0.369372 0.435418 0.103726 0.220 Uiso 1 1 calc R U . . .
C35 C 0.22179(19) 0.6633(3) 0.38970(19) 0.1143(19) Uani 1 1 d D U . . .
C9 C 0.18300(15) 0.6310(3) 0.14580(18) 0.1180(19) Uani 1 1 d . U . . .
C04Y C 0.18863(16) 0.7928(2) 0.2917(2) 0.1106(19) Uani 1 1 d . . . . .
H04X H 0.197687 0.811809 0.313911 0.166 Uiso 1 1 calc R U . . .
H04Y H 0.203059 0.767034 0.299570 0.166 Uiso 1 1 calc R U . . .
H H 0.161469 0.787107 0.283496 0.166 Uiso 1 1 calc R U . . .
C04Z C 0.62436(18) 1.0681(3) 0.4175(2) 0.138(3) Uani 1 1 d . . . . .
H04Z H 0.629317 1.045502 0.436152 0.208 Uiso 1 1 calc R U . . .
HA H 0.642546 1.090408 0.429922 0.208 Uiso 1 1 calc R U . . .
HB H 0.627262 1.058304 0.394516 0.208 Uiso 1 1 calc R U . . .
C050 C 0.58278(19) 1.0844(2) 0.4048(2) 0.123(2) Uani 1 1 d . . . . .
C32 C 0.2268(2) 0.8174(3) 0.07278(19) 0.149(3) Uani 1 1 d . U . . .
H32A H 0.217155 0.835980 0.086837 0.224 Uiso 1 1 calc R U . . .
H32B H 0.205220 0.805200 0.050567 0.224 Uiso 1 1 calc R U . . .
H32C H 0.242791 0.832750 0.063281 0.224 Uiso 1 1 calc R U . . .
C2 C 0.58742(18) 0.7106(3) 0.5171(2) 0.132(2) Uani 1 1 d . U . . .
C055 C 0.30839(18) 0.6169(3) 0.05652(16) 0.132(3) Uani 1 1 d . . . . .
C056 C 0.4130(2) 0.5333(2) 0.3757(2) 0.122(2) Uani 1 1 d . . . . .
C057 C 0.4551(2) 0.9424(2) 0.41679(19) 0.121(2) Uani 1 1 d . . . . .
H057 H 0.463030 0.944447 0.444188 0.146 Uiso 1 1 calc R U . . .
C058 C 0.4741(2) 0.3265(2) 0.3206(2) 0.144(3) Uani 1 1 d . . . . .
C059 C 0.4187(3) 0.9566(2) 0.3858(3) 0.127(3) Uani 1 1 d . . . . .
C10 C 0.3360(2) 0.6164(3) 0.04001(19) 0.147(3) Uani 1 1 d . U . . .
H10A H 0.353874 0.639239 0.050796 0.221 Uiso 1 1 calc R U . . .
H10B H 0.322631 0.619184 0.011544 0.221 Uiso 1 1 calc R U . . .
H10C H 0.350030 0.590349 0.046551 0.221 Uiso 1 1 calc R U . . .
C05B C 0.4523(2) 0.5419(2) 0.4070(2) 0.1136(19) Uani 1 1 d . . . . .
H05B H 0.468126 0.523426 0.426611 0.136 Uiso 1 1 calc R U . . .
C11 C 0.27863(18) 0.6491(3) 0.03976(16) 0.129(3) Uani 1 1 d . U . . .
H11A H 0.256218 0.641488 0.043904 0.193 Uiso 1 1 calc R U . . .
H11B H 0.271349 0.651699 0.011691 0.193 Uiso 1 1 calc R U . . .
H11C H 0.288701 0.675409 0.052652 0.193 Uiso 1 1 calc R U . . .
C05D C 0.65400(14) 0.8820(3) 0.46971(17) 0.118(2) Uani 1 1 d D . . . .
C42 C 0.25453(19) 0.8162(3) 0.4377(2) 0.135(3) Uani 1 1 d . . . . .
H42A H 0.237081 0.833678 0.416515 0.203 Uiso 1 1 calc R U . . .
H42B H 0.241224 0.805105 0.452489 0.203 Uiso 1 1 calc R U . . .
H42C H 0.263312 0.793488 0.426617 0.203 Uiso 1 1 calc R U . . .
C41 C 0.2758(2) 0.8814(3) 0.4715(2) 0.143(3) Uani 1 1 d . . . . .
H41A H 0.295951 0.893155 0.495126 0.214 Uiso 1 1 calc R U . . .
H41B H 0.252365 0.878624 0.474996 0.214 Uiso 1 1 calc R U . . .
H41C H 0.271149 0.899461 0.449183 0.214 Uiso 1 1 calc R U . . .
C37 C 0.4192(3) 1.1705(2) 0.2617(3) 0.167(3) Uani 1 1 d D U . . .
C29 C 0.6157(2) 0.5414(2) 0.53114(16) 0.152(3) Uani 1 1 d D U . . .
H29A H 0.595928 0.561050 0.529455 0.227 Uiso 1 1 calc R U . . .
H29B H 0.634128 0.554960 0.523747 0.227 Uiso 1 1 calc R U . . .
H29C H 0.628762 0.531099 0.557975 0.227 Uiso 1 1 calc R U . . .
C6 C 0.5981(2) 0.5071(2) 0.50471(19) 0.155(3) Uani 1 1 d D U . . .
C20 C 0.2549(2) 0.9882(2) 0.1023(3) 0.152(3) Uani 1 1 d D U . . .
C17 C 0.4299(3) 0.7130(3) 0.5414(2) 0.161(3) Uani 1 1 d . U . . .
H17A H 0.456202 0.705804 0.546818 0.241 Uiso 1 1 calc R U . . .
H17B H 0.428214 0.718720 0.565970 0.241 Uiso 1 1 calc R U . . .
H17C H 0.422193 0.737503 0.524692 0.241 Uiso 1 1 calc R U . . .
C18 C 0.4146(3) 0.6404(3) 0.54517(19) 0.163(4) Uani 1 1 d . U . . .
H18A H 0.400164 0.617198 0.529149 0.245 Uiso 1 1 calc R U . . .
H18B H 0.408296 0.643785 0.567442 0.245 Uiso 1 1 calc R U . . .
H18C H 0.441949 0.635114 0.554704 0.245 Uiso 1 1 calc R U . . .
C33 C 0.5828(3) 0.4695(2) 0.51468(18) 0.143(3) Uani 1 1 d . U . . .
H33A H 0.602823 0.456296 0.537448 0.215 Uiso 1 1 d R U . . .
H33B H 0.575013 0.451186 0.492008 0.215 Uiso 1 1 d R U . . .
H33C H 0.560723 0.475226 0.520118 0.215 Uiso 1 1 d R U . . .
C40 C 0.3065(2) 0.8185(3) 0.5025(2) 0.166(4) Uani 1 1 d . U . . .
H40A H 0.286775 0.810032 0.510599 0.249 Uiso 1 1 d R U . . .
H40B H 0.324705 0.836762 0.522269 0.249 Uiso 1 1 d R U . . .
H40C H 0.319945 0.794152 0.499569 0.249 Uiso 1 1 d R U . . .
C30 C 0.2257(3) 0.7523(3) 0.1053(2) 0.180(4) Uani 1 1 d . U . . .
H30A H 0.241321 0.727793 0.116075 0.270 Uiso 1 1 calc R U . . .
H30B H 0.204243 0.745462 0.080380 0.270 Uiso 1 1 calc R U . . .
H30C H 0.215862 0.762196 0.123718 0.270 Uiso 1 1 calc R U . . .
C05U C 0.3138(3) 0.4004(3) 0.1441(3) 0.176(4) Uani 1 1 d . . . . .
H05A H 0.293147 0.405487 0.118155 0.264 Uiso 1 1 calc R U . . .
H05C H 0.309059 0.416297 0.163632 0.264 Uiso 1 1 calc R U . . .
H05D H 0.314694 0.371119 0.150306 0.264 Uiso 1 1 calc R U . . .
C15 C 0.2385(4) 0.6395(5) 0.4324(3) 0.134(3) Uani 0.657(10) 1 d D U P C 1
H15A H 0.263041 0.626699 0.437540 0.200 Uiso 0.657(10) 1 calc R U P C 1
H15B H 0.220367 0.618374 0.431925 0.200 Uiso 0.657(10) 1 calc R U P C 1
H15C H 0.242038 0.659469 0.453066 0.200 Uiso 0.657(10) 1 calc R U P C 1
C05X C 0.5775(3) 1.1179(3) 0.3737(3) 0.170(4) Uani 1 1 d . . . . .
H05E H 0.573745 1.104688 0.349047 0.255 Uiso 1 1 calc R U . . .
H05F H 0.600167 1.135366 0.382827 0.255 Uiso 1 1 calc R U . . .
H05G H 0.555082 1.134646 0.369525 0.255 Uiso 1 1 calc R U . . .
C4 C 0.6121(2) 0.6788(3) 0.5408(2) 0.161(3) Uani 1 1 d . U . . .
H4A H 0.598050 0.652840 0.535654 0.242 Uiso 1 1 calc R U . . .
H4B H 0.621165 0.686066 0.568428 0.242 Uiso 1 1 calc R U . . .
H4C H 0.633937 0.675893 0.534452 0.242 Uiso 1 1 calc R U . . .
C062 C 0.3788(3) 0.3775(2) 0.1565(3) 0.185(4) Uani 1 1 d . . . . .
H06A H 0.404468 0.387233 0.161948 0.277 Uiso 1 1 calc R U . . .
H06B H 0.370498 0.357382 0.135277 0.277 Uiso 1 1 calc R U . . .
H06C H 0.379070 0.364709 0.180049 0.277 Uiso 1 1 calc R U . . .
C065 C 0.4512(3) 0.3149(2) 0.2790(3) 0.186(5) Uani 1 1 d . . . . .
H06D H 0.424364 0.321750 0.271327 0.279 Uiso 1 1 calc R U . . .
H06E H 0.453625 0.285282 0.275906 0.279 Uiso 1 1 calc R U . . .
H06F H 0.460542 0.329923 0.262468 0.279 Uiso 1 1 calc R U . . .
C24 C 0.6797(3) 0.9072(5) 0.4581(4) 0.094(4) Uani 0.472(13) 1 d D U P D 1
H24A H 0.674489 0.936463 0.459713 0.141 Uiso 0.472(13) 1 calc R U P D 1
H24B H 0.675038 0.900437 0.431226 0.141 Uiso 0.472(13) 1 calc R U P D 1
H24C H 0.706320 0.901316 0.475725 0.141 Uiso 0.472(13) 1 calc R U P D 1
C068 C 0.5135(3) 0.3114(3) 0.3367(3) 0.196(5) Uani 1 1 d . . . . .
H06G H 0.525731 0.320891 0.320263 0.295 Uiso 1 1 calc R U . . .
H06H H 0.513523 0.281352 0.337298 0.295 Uiso 1 1 calc R U . . .
H06I H 0.527647 0.322031 0.363291 0.295 Uiso 1 1 calc R U . . .
C3 C 0.6137(3) 0.7364(3) 0.5055(3) 0.175(4) Uani 1 1 d . U . . .
H3A H 0.620733 0.720671 0.487478 0.263 Uiso 1 1 calc R U . . .
H3B H 0.636822 0.743425 0.528902 0.263 Uiso 1 1 calc R U . . .
H3C H 0.600552 0.761622 0.492636 0.263 Uiso 1 1 calc R U . . .
C14 C 0.1863(3) 0.6374(4) 0.3695(4) 0.135(4) Uani 0.657(10) 1 d D U P C 1
H14A H 0.173514 0.644966 0.341779 0.203 Uiso 0.657(10) 1 calc R U P C 1
H14B H 0.168930 0.642150 0.381714 0.203 Uiso 0.657(10) 1 calc R U P C 1
H14C H 0.193347 0.608286 0.371799 0.203 Uiso 0.657(10) 1 calc R U P C 1
C21 C 0.2326(2) 0.9525(3) 0.0821(3) 0.177(4) Uani 1 1 d . U . . .
H21A H 0.248700 0.933704 0.075538 0.266 Uiso 1 1 calc DR U . . .
H21B H 0.211002 0.961387 0.058013 0.266 Uiso 1 1 calc R U . . .
H21C H 0.223104 0.938517 0.099002 0.266 Uiso 1 1 calc R U . . .
C06E C 0.4539(4) 0.3089(3) 0.3428(4) 0.231(6) Uani 1 1 d . . . . .
H06J H 0.470913 0.309303 0.370786 0.347 Uiso 1 1 calc R U . . .
H06K H 0.446415 0.280538 0.334343 0.347 Uiso 1 1 calc R U . . .
H06L H 0.431129 0.325306 0.337824 0.347 Uiso 1 1 calc R U . . .
C28 C 0.1567(2) 0.6131(3) 0.1620(2) 0.157(3) Uani 1 1 d . U . . .
H28A H 0.133287 0.603292 0.140430 0.236 Uiso 1 1 calc R U . . .
H28B H 0.150390 0.634380 0.176582 0.236 Uiso 1 1 calc R U . . .
H28C H 0.169487 0.590197 0.179478 0.236 Uiso 1 1 calc R U . . .
C31 C 0.2708(3) 0.7654(3) 0.0760(2) 0.164(3) Uani 1 1 d . U . . .
H31A H 0.295827 0.778517 0.084315 0.246 Uiso 1 1 calc R U . . .
H31B H 0.255813 0.769698 0.047873 0.246 Uiso 1 1 calc R U . . .
H31C H 0.274271 0.735876 0.081436 0.246 Uiso 1 1 calc R U . . .
C7 C 0.1873(2) 0.5988(3) 0.1197(3) 0.172(3) Uani 1 1 d . U . . .
H7A H 0.189274 0.571684 0.131739 0.258 Uiso 1 1 calc R U . . .
H7B H 0.210342 0.604220 0.116062 0.258 Uiso 1 1 calc R U . . .
H7C H 0.164970 0.599332 0.094338 0.258 Uiso 1 1 calc R U . . .
C25 C 0.5787(3) 1.1010(4) 0.4382(3) 0.203(5) Uani 1 1 d . U . . .
H25A H 0.554143 1.115078 0.429382 0.304 Uiso 1 1 calc R U . . .
H25B H 0.599415 1.120551 0.451828 0.304 Uiso 1 1 calc R U . . .
H25C H 0.579946 1.078635 0.455998 0.304 Uiso 1 1 calc R U . . .
C34 C 0.6349(3) 0.4834(3) 0.5083(3) 0.205(4) Uani 1 1 d D U . . .
H34A H 0.649287 0.501133 0.498559 0.307 Uiso 1 1 d R U . . .
H34B H 0.650857 0.476243 0.535619 0.307 Uiso 1 1 d R U . . .
H34C H 0.627377 0.458203 0.492589 0.307 Uiso 1 1 d R U . . .
C13 C 0.2146(5) 0.7059(4) 0.3921(5) 0.157(6) Uani 0.657(10) 1 d D U P C 1
H13A H 0.232748 0.716788 0.417334 0.236 Uiso 0.657(10) 1 calc R U P C 1
H13B H 0.188529 0.709571 0.389473 0.236 Uiso 0.657(10) 1 calc R U P C 1
H13C H 0.217448 0.720748 0.370961 0.236 Uiso 0.657(10) 1 calc R U P C 1
C16 C 0.3657(4) 0.6962(4) 0.5153(3) 0.213(5) Uani 1 1 d . U . . .
H16A H 0.357519 0.716934 0.494556 0.319 Uiso 1 1 calc R U . . .
H16B H 0.367987 0.708863 0.539678 0.319 Uiso 1 1 calc R U . . .
H16C H 0.346762 0.674051 0.507910 0.319 Uiso 1 1 calc R U . . .
C22 C 0.6559(4) 0.8867(7) 0.5094(3) 0.112(5) Uani 0.472(13) 1 d D U P D 1
H22A H 0.682163 0.882394 0.528890 0.168 Uiso 0.472(13) 1 calc R U P D 1
H22B H 0.639180 0.866294 0.513176 0.168 Uiso 0.472(13) 1 calc R U P D 1
H22C H 0.647503 0.914332 0.512274 0.168 Uiso 0.472(13) 1 calc R U P D 1
C19 C 0.2375(2) 1.0185(3) 0.1165(3) 0.192(4) Uani 1 1 d D U . . .
H19A H 0.219747 1.034948 0.094553 0.288 Uiso 1 1 calc R U . . .
H19B H 0.257196 1.036371 0.135130 0.288 Uiso 1 1 calc R U . . .
H19C H 0.223537 1.004931 0.129480 0.288 Uiso 1 1 calc R U . . .
C12 C 0.2866(3) 0.5746(4) 0.0410(2) 0.198(5) Uani 1 1 d . U . . .
H12A H 0.298880 0.553017 0.060447 0.297 Uiso 1 1 calc R U . . .
H12B H 0.287567 0.567176 0.016407 0.297 Uiso 1 1 calc R U . . .
H12C H 0.259974 0.577529 0.036714 0.297 Uiso 1 1 calc R U . . .
C8 C 0.1636(3) 0.6664(3) 0.1210(3) 0.210(4) Uani 1 1 d . U . . .
H8A H 0.139597 0.657366 0.099767 0.315 Uiso 1 1 calc R U . . .
H8B H 0.180049 0.678372 0.110032 0.315 Uiso 1 1 calc R U . . .
H8C H 0.158281 0.687129 0.136808 0.315 Uiso 1 1 calc R U . . .
C44 C 0.2587(3) 1.0111(3) 0.0678(3) 0.205(4) Uani 1 1 d . U . . .
H44A H 0.254577 0.991615 0.046604 0.307 Uiso 1 1 calc R U . . .
H44B H 0.284349 1.022949 0.077012 0.307 Uiso 1 1 calc R U . . .
H44C H 0.239701 1.033100 0.058052 0.307 Uiso 1 1 calc R U . . .
C23 C 0.6696(3) 0.8388(5) 0.4669(5) 0.131(7) Uani 0.472(13) 1 d D U P D 1
H23A H 0.660583 0.831119 0.439387 0.197 Uiso 0.472(13) 1 calc R U P D 1
H23B H 0.660435 0.818710 0.480188 0.197 Uiso 0.472(13) 1 calc R U P D 1
H23C H 0.697508 0.839368 0.479413 0.197 Uiso 0.472(13) 1 calc R U P D 1
C22A C 0.6592(4) 0.9220(5) 0.4946(5) 0.159(7) Uani 0.528(13) 1 d D U P D 2
H22D H 0.683897 0.921085 0.517547 0.239 Uiso 0.528(13) 1 calc R U P D 2
H22E H 0.638710 0.923686 0.503160 0.239 Uiso 0.528(13) 1 calc R U P D 2
H22F H 0.658192 0.946081 0.478736 0.239 Uiso 0.528(13) 1 calc R U P D 2
C24A C 0.6803(4) 0.8792(8) 0.4515(5) 0.132(6) Uani 0.528(13) 1 d D U P D 2
H24D H 0.676935 0.903104 0.434641 0.197 Uiso 0.528(13) 1 calc R U P D 2
H24E H 0.675109 0.854047 0.435897 0.197 Uiso 0.528(13) 1 calc R U P D 2
H24F H 0.706598 0.878573 0.471893 0.197 Uiso 0.528(13) 1 calc R U P D 2
C23A C 0.6616(4) 0.8545(5) 0.5040(4) 0.127(6) Uani 0.528(13) 1 d D U P D 2
H23D H 0.658214 0.825822 0.495373 0.191 Uiso 0.528(13) 1 calc R U P D 2
H23E H 0.643748 0.861087 0.515211 0.191 Uiso 0.528(13) 1 calc R U P D 2
H23F H 0.687802 0.858702 0.523744 0.191 Uiso 0.528(13) 1 calc R U P D 2
O6A O 0.3615(4) 0.5982(4) 0.2159(3) 0.081(5) Uani 0.45(2) 1 d D . P B 2
O1A O 0.3450(4) 0.8657(3) 0.2333(2) 0.068(4) Uani 0.380(16) 1 d D . P A 2
O4 O 0.42662(19) 0.63883(19) 0.25285(19) 0.163(2) Uani 1 1 d . . . E 2
O5 O 0.4128(2) 0.8265(2) 0.2677(3) 0.214(3) Uani 1 1 d . . . F 2
C5 C 0.2161(7) 0.6276(5) 0.4110(7) 0.133(4) Uani 0.343(10) 1 d D U P C 2
H5A H 0.203244 0.605460 0.392477 0.200 Uiso 0.343(10) 1 calc R U P C 2
H5B H 0.200446 0.635863 0.424332 0.200 Uiso 0.343(10) 1 calc R U P C 2
H5C H 0.240939 0.617787 0.430378 0.200 Uiso 0.343(10) 1 calc R U P C 2
C15A C 0.2503(5) 0.6838(6) 0.4331(4) 0.106(6) Uani 0.343(10) 1 d D U P C 2
H15D H 0.267488 0.662533 0.449841 0.159 Uiso 0.343(10) 1 calc R U P C 2
H15E H 0.234758 0.694680 0.445616 0.159 Uiso 0.343(10) 1 calc R U P C 2
H15F H 0.265380 0.706019 0.429322 0.159 Uiso 0.343(10) 1 calc R U P C 2
C27 C 0.1990(7) 0.7009(7) 0.3738(7) 0.121(5) Uani 0.343(10) 1 d D U P C 2
H27A H 0.202530 0.730667 0.376503 0.181 Uiso 0.343(10) 1 d R U P C 2
H27B H 0.180720 0.692307 0.383933 0.181 Uiso 0.343(10) 1 d R U P C 2
H27C H 0.189170 0.693297 0.346173 0.181 Uiso 0.343(10) 1 d R U P C 2
C36 C 0.4162(3) 1.1886(2) 0.2251(3) 0.188(4) Uani 1 1 d D U . . .
H36A H 0.422423 1.217887 0.228805 0.281 Uiso 1 1 d DR U . . .
H36B H 0.390643 1.184987 0.203915 0.281 Uiso 1 1 d R U . . .
H36C H 0.434883 1.174357 0.218455 0.281 Uiso 1 1 d R U . . .
C38 C 0.4618(3) 1.1841(3) 0.2881(3) 0.206(4) Uani 1 1 d D U . . .
H38A H 0.468762 1.204664 0.273451 0.309 Uiso 1 1 d DR U . . .
H38B H 0.478952 1.160434 0.293711 0.309 Uiso 1 1 d R U . . .
H38C H 0.464092 1.196084 0.312751 0.309 Uiso 1 1 d R U . . .
C39 C 0.3951(4) 1.1926(3) 0.2746(4) 0.221(4) Uani 1 1 d D U . . .
H39A H 0.399471 1.222174 0.273700 0.331 Uiso 1 1 calc R U . . .
H39B H 0.400705 1.184576 0.301423 0.331 Uiso 1 1 calc R U . . .
H39C H 0.368352 1.186342 0.257446 0.331 Uiso 1 1 calc R U . . .
N44 N 0.2818(3) 0.7635(3) 0.3589(4) 0.204(4) Uani 1 1 d . . . . .
C45 C 0.3297(3) 0.7367(3) 0.4188(3) 0.145(3) Uani 1 1 d D . . . .
H45A H 0.354937 0.747093 0.423372 0.218 Uiso 1 1 calc R U . . .
H45B H 0.329159 0.706778 0.415884 0.218 Uiso 1 1 calc R U . . .
H45C H 0.324241 0.743922 0.441007 0.218 Uiso 1 1 calc R U . . .
C43 C 0.3021(4) 0.7543(4) 0.3848(4) 0.188(5) Uani 1 1 d D U . . .
C1 C 0.5720(3) 0.7415(4) 0.5358(3) 0.203(4) Uani 1 1 d . U . . .
H1A H 0.555609 0.761012 0.515948 0.304 Uiso 1 1 calc R U . . .
H1B H 0.593177 0.756386 0.556118 0.304 Uiso 1 1 calc R U . . .
H1C H 0.557088 0.727490 0.547457 0.304 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti01 Ti06 3.1716(9) . ?
Ti01 O00C 2.122(2) . ?
Ti01 O00I 2.120(2) 2_655 ?
Ti01 O00J 2.101(2) . ?
Ti01 O00P 1.840(2) . ?
Ti01 O00R 1.841(3) . ?
Ti01 O00V 1.810(3) . ?
Ti02 Ti08 3.1670(10) . ?
Ti02 O009 2.117(3) 2_655 ?
Ti02 O00E 2.115(3) . ?
Ti02 O00L 1.842(2) . ?
Ti02 O00N 2.089(2) . ?
Ti02 O00O 1.841(3) . ?
Ti02 O00X 1.799(3) . ?
Ti03 Ti05 3.1834(9) . ?
Ti03 O00A 2.105(3) . ?
Ti03 O00D 1.824(2) . ?
Ti03 O00F 2.118(2) . ?
Ti03 O00K 1.842(2) . ?
Ti03 O00M 2.115(2) . ?
Ti03 O00Q 1.811(3) . ?
Ti04 Ti07 3.1580(10) . ?
Ti04 O00B 2.126(3) . ?
Ti04 O00G 2.115(3) . ?
Ti04 O00H 1.852(3) . ?
Ti04 O00S 1.799(3) . ?
Ti04 O00T 2.082(2) . ?
Ti04 O00U 1.847(3) . ?
Ti05 Ti08 3.1114(10) . ?
Ti05 O00D 2.099(2) . ?
Ti05 O00M 2.019(3) . ?
Ti05 O00O 1.951(3) . ?
Ti05 O00Y 1.852(3) . ?
Ti05 O012 2.067(3) . ?
Ti05 O017 1.875(4) . ?
Ti06 Ti07 3.1126(9) . ?
Ti06 O00H 1.944(3) . ?
Ti06 O00J 2.008(3) . ?
Ti06 O00R 2.081(2) . ?
Ti06 O00W 1.850(3) . ?
Ti06 O010 1.859(3) . ?
Ti06 O013 2.087(3) . ?
Ti07 O00H 2.109(2) . ?
Ti07 O00R 1.949(2) . ?
Ti07 O00T 2.021(3) . ?
Ti07 O1 1.758(4) . ?
Ti07 O3 1.775(4) . ?
Ti07 O1A 1.829(8) . ?
Ti07 O5 2.393(9) . ?
Ti08 O00D 1.946(3) . ?
Ti08 O00N 2.009(3) . ?
Ti08 O00O 2.111(2) . ?
Ti08 O6 1.732(5) . ?
Ti08 O2 1.792(4) . ?
Ti08 O6A 1.847(9) . ?
Ti08 O4 2.343(6) . ?
O009 C00Z 1.248(3) . ?
O00A C011 1.264(4) . ?
O00B C011 1.244(4) . ?
O00C C015 1.255(3) . ?
O00E C019 1.259(3) . ?
O00F C016 1.248(4) . ?
O00G C016 1.251(4) . ?
O00I C014 1.258(3) . ?
O00J C026 1.394(4) . ?
O00K C01L 1.366(4) . ?
O00L C01C 1.363(4) . ?
O00M C01W 1.389(4) . ?
O00N C02R 1.382(5) . ?
O00P C01E 1.354(4) . ?
O00Q C01B 1.365(5) . ?
O00S C01U 1.370(5) . ?
O00T C01I 1.387(4) . ?
O00U C01X 1.359(4) . ?
O00V C01R 1.356(5) . ?
O00W C01M 1.373(5) . ?
O00X C02Y 1.362(5) . ?
O00Y C02P 1.359(5) . ?
C00Z C019 1.530(8) . ?
O010 C057 1.362(7) . ?
C011 C016 1.543(5) . ?
O012 C056 1.272(9) . ?
O013 C059 1.313(8) . ?
C014 C015 1.516(7) . ?
O017 C05B 1.368(7) . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C018 C01A 1.514(6) . ?
C018 C01G 1.518(5) . ?
C01A C01I 1.400(5) . ?
C01A C01J 1.390(5) . ?
C01B C01D 1.386(6) . ?
C01B C03C 1.403(6) . ?
C01C C01N 1.410(6) . ?
C01C C028 1.392(6) . ?
C01D C01V 1.506(6) . ?
C01D C029 1.402(6) . ?
C01E C01Q 1.426(6) . ?
C01E C02B 1.384(5) . ?
C01F C01H 1.393(5) . ?
C01F C01L 1.383(5) . ?
C01F C027 1.531(6) . ?
C01G C02E 1.376(6) . ?
C01G C02V 1.400(6) . ?
C01H H01H 0.9500 . ?
C01H C035 1.393(6) . ?
C01I C022 1.388(6) . ?
C01J H01J 0.9500 . ?
C01J C03E 1.404(6) . ?
O1 C02V 1.445(7) . ?
C01L C02G 1.418(5) . ?
C01M C01Y 1.399(6) . ?
C01M C02S 1.402(6) . ?
C01N C02L 1.495(6) . ?
C01N C03Y 1.392(6) . ?
C01O C01W 1.384(6) . ?
C01O C02C 1.507(6) . ?
C01O C02H 1.399(6) . ?
C01P C021 1.496(6) . ?
C01P C02R 1.397(6) . ?
C01P C03F 1.403(6) . ?
C01Q C023 1.538(6) . ?
C01Q C04B 1.372(6) . ?
C01R C02O 1.389(6) . ?
C01R C02U 1.384(6) . ?
C01S C01U 1.378(6) . ?
C01S C020 1.385(6) . ?
C01S C02Z 1.516(6) . ?
C01T C01X 1.386(6) . ?
C01T C02Z 1.520(6) . ?
C01T C039 1.410(6) . ?
C01U C036 1.409(6) . ?
C01V H01C 0.9900 . ?
C01V H01D 0.9900 . ?
C01V C02G 1.527(6) . ?
C01W C02A 1.391(6) . ?
C01X C037 1.404(6) . ?
C01Y C02I 1.519(6) . ?
C01Y C03L 1.379(6) . ?
C01Z C026 1.390(6) . ?
C01Z C02I 1.495(7) . ?
C01Z C03W 1.395(6) . ?
C020 H020 0.9500 . ?
C020 C03P 1.382(7) . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C021 C024 1.517(6) . ?
C022 C02T 1.525(6) . ?
C022 C032 1.402(6) . ?
C023 H02C 0.9900 . ?
C023 H02D 0.9900 . ?
C023 C02O 1.520(6) . ?
C024 C02D 1.381(6) . ?
C024 C03D 1.394(6) . ?
C025 C02R 1.414(6) . ?
C025 C03M 1.507(7) . ?
C025 C03X 1.380(7) . ?
C026 C02F 1.402(6) . ?
C027 H02E 0.9900 . ?
C027 H02F 0.9900 . ?
C027 C03A 1.522(6) . ?
C028 C02J 1.515(7) . ?
C028 C03Z 1.402(6) . ?
C029 H029 0.9500 . ?
C029 C03K 1.366(7) . ?
C02A C02N 1.382(6) . ?
C02A C043 1.527(6) . ?
C02B C031 1.511(6) . ?
C02B C03V 1.400(6) . ?
C02C H02G 0.9900 . ?
C02C H02H 0.9900 . ?
C02C C02Q 1.522(6) . ?
C02D C03A 1.395(6) . ?
C02D O6 1.485(8) . ?
C02D O6A 1.295(8) . ?
C02E H02I 0.9500 . ?
C02E C02K 1.394(6) . ?
C02F C03S 1.510(6) . ?
C02F C03T 1.397(6) . ?
C02G C02M 1.394(6) . ?
C02H H02J 0.9500 . ?
C02H C042 1.382(7) . ?
C02I H02K 0.9900 . ?
C02I H02L 0.9900 . ?
C02J H02M 0.9900 . ?
C02J H02N 0.9900 . ?
C02J C030 1.535(6) . ?
C02K C02X 1.376(6) . ?
C02K C04P 1.528(7) . ?
C02L H02O 0.9900 . ?
C02L H02P 0.9900 . ?
C02L C033 1.500(6) . ?
C02M H02Q 0.9500 . ?
C02M C035 1.389(7) . ?
C02N H02R 0.9500 . ?
C02N C042 1.381(7) . ?
C02O C04H 1.397(6) . ?
C02P C02Q 1.382(6) . ?
C02P C033 1.426(6) . ?
C02Q C038 1.394(6) . ?
C02S C02W 1.481(6) . ?
C02S C04A 1.401(6) . ?
C02T H02S 0.9900 . ?
C02T H02T 0.9900 . ?
C02T C036 1.518(6) . ?
C02U C03S 1.528(7) . ?
C02U C048 1.384(7) . ?
C02V C03H 1.395(6) . ?
C02V O1A 1.329(8) . ?
C02W H02U 0.9900 . ?
C02W H02V 0.9900 . ?
C02W C037 1.521(6) . ?
C02X H02X 0.9500 . ?
C02X C03H 1.385(6) . ?
C02Y C030 1.391(6) . ?
C02Y C03I 1.382(6) . ?
C02Z H02W 0.9900 . ?
C02Z H02Y 0.9900 . ?
C030 C041 1.387(7) . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C031 C03H 1.502(6) . ?
C032 H032 0.9500 . ?
C032 C03E 1.386(6) . ?
C033 C045 1.401(6) . ?
C034 H034 0.9500 . ?
C034 C036 1.380(6) . ?
C034 C03P 1.398(7) . ?
C035 C9 1.520(6) . ?
C037 C03Q 1.397(6) . ?
C038 H038 0.9500 . ?
C038 C040 1.390(7) . ?
C039 H039 0.9500 . ?
C039 C03N 1.412(6) . ?
C03A C03U 1.382(6) . ?
C03C C03J 1.408(6) . ?
C03C C043 1.482(6) . ?
C03D H03D 0.9500 . ?
C03D C04J 1.393(7) . ?
C03E C04D 1.545(6) . ?
C03F H03F 0.9500 . ?
C03F C049 1.345(7) . ?
C03I C03M 1.546(7) . ?
C03I C044 1.382(7) . ?
C03J H03J 0.9500 . ?
C03J C03K 1.386(7) . ?
C03K C35 1.544(7) . ?
C03L H03L 0.9500 . ?
C03L C04G 1.397(7) . ?
C03M H03C 0.9900 . ?
C03M H03E 0.9900 . ?
C03N C03Q 1.371(6) . ?
C03N C03R 1.532(6) . ?
C03P C26 1.545(7) . ?
C03Q H03Q 0.9500 . ?
C03R C04I 1.525(8) . ?
C03R C04M 1.542(8) . ?
C03R C04R 1.559(8) . ?
C03S H03G 0.9900 . ?
C03S H03H 0.9900 . ?
C03T H03T 0.9500 . ?
C03T C04C 1.399(8) . ?
C03U H03U 0.9500 . ?
C03U C04J 1.390(7) . ?
C03V H03V 0.9500 . ?
C03V C04O 1.370(7) . ?
C03W H03W 0.9500 . ?
C03W C04C 1.377(8) . ?
C03X H03X 0.9500 . ?
C03X C049 1.401(7) . ?
C03Y H03Y 0.9500 . ?
C03Y C047 1.382(7) . ?
C03Z H03Z 0.9500 . ?
C03Z C047 1.356(8) . ?
C040 C045 1.393(7) . ?
C040 C2 1.542(7) . ?
C041 H041 0.9500 . ?
C041 C04S 1.422(8) . ?
C042 C04U 1.555(7) . ?
C043 H04A 0.9900 . ?
C043 H04B 0.9900 . ?
C044 H044 0.9500 . ?
C044 C04S 1.370(8) . ?
C045 H045 0.9500 . ?
O046 C056 1.271(8) . ?
C047 C6 1.525(8) . ?
C048 H048 0.9500 . ?
C048 C04K 1.365(8) . ?
C049 C04T 1.538(7) . ?
C04A H04C 0.9500 . ?
C04A C04G 1.382(7) . ?
C04B H04D 0.9500 . ?
C04B C04O 1.402(7) . ?
C04C C050 1.552(7) . ?
C04D C04E 1.563(8) . ?
C04D C04F 1.503(8) . ?
C04D C04Y 1.523(8) . ?
C04E H04E 0.9800 . ?
C04E H04F 0.9800 . ?
C04E H04G 0.9800 . ?
C04F H04H 0.9800 . ?
C04F H04I 0.9800 . ?
C04F H04J 0.9800 . ?
C04G C05D 1.540(6) . ?
C04H H04K 0.9500 . ?
C04H C04K 1.401(7) . ?
C04I H04L 0.9800 . ?
C04I H04M 0.9800 . ?
C04I H04N 0.9800 . ?
C04J C055 1.535(7) . ?
C04K C37 1.515(9) . ?
C26 C42 1.484(9) . ?
C26 C41 1.467(10) . ?
C26 C40 1.505(9) . ?
C04M H04O 0.9800 . ?
C04M H04P 0.9800 . ?
C04M H04Q 0.9800 . ?
O04N C059 1.275(8) . ?
C04O C20 1.544(8) . ?
C04P C32 1.457(9) . ?
C04P C30 1.485(9) . ?
C04P C31 1.582(12) . ?
C04R H04R 0.9800 . ?
C04R H04S 0.9800 . ?
C04R H04T 0.9800 . ?
C04S C058 1.567(9) . ?
C04T C04V 1.536(10) . ?
C04T C05U 1.517(10) . ?
C04T C062 1.513(12) . ?
C04U C17 1.475(11) . ?
C04U C18 1.489(10) . ?
C04U C16 1.534(12) . ?
C04V H04U 0.9800 . ?
C04V H04V 0.9800 . ?
C04V H04W 0.9800 . ?
C35 C15 1.655(13) . ?
C35 C14 1.515(11) . ?
C35 C13 1.427(13) . ?
C35 C5 1.486(16) . ?
C35 C15A 1.678(14) . ?
C35 C27 1.478(18) . ?
C9 C28 1.514(10) . ?
C9 C7 1.498(11) . ?
C9 C8 1.474(12) . ?
C04Y H04X 0.9800 . ?
C04Y H04Y 0.9800 . ?
C04Y H 0.9800 . ?
C04Z H04Z 0.9800 . ?
C04Z HA 0.9800 . ?
C04Z HB 0.9800 . ?
C04Z C050 1.565(10) . ?
C050 C05X 1.554(12) . ?
C050 C25 1.445(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C2 C4 1.433(11) . ?
C2 C3 1.526(12) . ?
C2 C1 1.496(12) . ?
C055 C10 1.454(9) . ?
C055 C11 1.487(9) . ?
C055 C12 1.589(13) . ?
C056 C05B 1.501(10) . ?
C057 H057 0.9500 . ?
C057 C059 1.470(11) . ?
C058 C065 1.488(11) . ?
C058 C068 1.467(13) . ?
C058 C06E 1.488(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C05B H05B 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C05D C24 1.496(12) . ?
C05D C22 1.481(15) . ?
C05D C23 1.553(14) . ?
C05D C22A 1.568(14) . ?
C05D C24A 1.460(13) . ?
C05D C23A 1.499(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C37 C36 1.463(13) . ?
C37 C38 1.583(13) . ?
C37 C39 1.425(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C6 1.458(7) . ?
C6 C33 1.480(10) . ?
C6 C34 1.578(8) . ?
C20 C21 1.455(10) . ?
C20 C19 1.424(8) . ?
C20 C44 1.567(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33A 0.9794 . ?
C33 H33B 0.9808 . ?
C33 H33C 0.9799 . ?
C40 H40A 0.9804 . ?
C40 H40B 0.9803 . ?
C40 H40C 0.9802 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C05U H05A 0.9800 . ?
C05U H05C 0.9800 . ?
C05U H05D 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C05X H05E 0.9800 . ?
C05X H05F 0.9800 . ?
C05X H05G 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C062 H06A 0.9800 . ?
C062 H06B 0.9800 . ?
C062 H06C 0.9800 . ?
C065 H06D 0.9800 . ?
C065 H06E 0.9800 . ?
C065 H06F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C068 H06G 0.9800 . ?
C068 H06H 0.9800 . ?
C068 H06I 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C06E H06J 0.9800 . ?
C06E H06K 0.9800 . ?
C06E H06L 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C34 H34A 0.9806 . ?
C34 H34B 0.9792 . ?
C34 H34C 0.9802 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C27 H27A 0.9794 . ?
C27 H27B 0.9803 . ?
C27 H27C 0.9795 . ?
C36 H36A 0.9797 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9795 . ?
C38 H38A 0.9788 . ?
C38 H38B 0.9790 . ?
C38 H38C 0.9814 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N44 C43 1.006(14) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C43 1.396(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00C Ti01 Ti06 87.70(7) . . ?
O00I Ti01 Ti06 120.84(7) 2_655 . ?
O00I Ti01 O00C 77.07(9) 2_655 . ?
O00J Ti01 Ti06 38.42(7) . . ?
O00J Ti01 O00C 90.63(10) . . ?
O00J Ti01 O00I 84.36(9) . 2_655 ?
O00P Ti01 Ti06 141.79(9) . . ?
O00P Ti01 O00C 86.80(10) . . ?
O00P Ti01 O00I 94.58(11) . 2_655 ?
O00P Ti01 O00J 177.38(11) . . ?
O00P Ti01 O00R 103.40(11) . . ?
O00R Ti01 Ti06 38.65(7) . . ?
O00R Ti01 O00C 88.56(10) . . ?
O00R Ti01 O00I 156.33(10) . 2_655 ?
O00R Ti01 O00J 77.00(10) . . ?
O00V Ti01 Ti06 100.58(9) . . ?
O00V Ti01 O00C 166.65(11) . . ?
O00V Ti01 O00I 89.66(11) . 2_655 ?
O00V Ti01 O00J 89.51(11) . . ?
O00V Ti01 O00P 92.89(12) . . ?
O00V Ti01 O00R 104.46(12) . . ?
O009 Ti02 Ti08 118.57(7) 2_655 . ?
O00E Ti02 Ti08 84.85(7) . . ?
O00E Ti02 O009 77.32(10) . 2_655 ?
O00L Ti02 Ti08 142.01(9) . . ?
O00L Ti02 O009 95.04(11) . 2_655 ?
O00L Ti02 O00E 86.02(10) . . ?
O00L Ti02 O00N 174.50(12) . . ?
O00N Ti02 Ti08 38.48(8) . . ?
O00N Ti02 O009 82.36(10) . 2_655 ?
O00N Ti02 O00E 88.68(10) . . ?
O00O Ti02 Ti08 39.78(8) . . ?
O00O Ti02 O009 157.03(11) . 2_655 ?
O00O Ti02 O00E 90.70(11) . . ?
O00O Ti02 O00L 103.70(12) . . ?
O00O Ti02 O00N 77.78(11) . . ?
O00X Ti02 Ti08 103.80(9) . . ?
O00X Ti02 O009 88.78(12) . 2_655 ?
O00X Ti02 O00E 165.97(12) . . ?
O00X Ti02 O00L 93.39(12) . . ?
O00X Ti02 O00N 91.40(12) . . ?
O00X Ti02 O00O 103.03(13) . . ?
O00A Ti03 Ti05 118.41(7) . . ?
O00A Ti03 O00F 76.86(9) . . ?
O00A Ti03 O00M 82.97(10) . . ?
O00D Ti03 Ti05 38.76(7) . . ?
O00D Ti03 O00A 154.08(10) . . ?
O00D Ti03 O00F 87.48(11) . . ?
O00D Ti03 O00K 102.53(11) . . ?
O00D Ti03 O00M 77.01(10) . . ?
O00F Ti03 Ti05 86.05(7) . . ?
O00K Ti03 Ti05 140.79(8) . . ?
O00K Ti03 O00A 96.95(11) . . ?
O00K Ti03 O00F 86.14(10) . . ?
O00K Ti03 O00M 178.17(11) . . ?
O00M Ti03 Ti05 38.55(7) . . ?
O00M Ti03 O00F 92.07(10) . . ?
O00Q Ti03 Ti05 103.29(9) . . ?
O00Q Ti03 O00A 90.08(11) . . ?
O00Q Ti03 O00D 105.88(12) . . ?
O00Q Ti03 O00F 166.55(11) . . ?
O00Q Ti03 O00K 92.33(11) . . ?
O00Q Ti03 O00M 89.50(11) . . ?
O00B Ti04 Ti07 119.47(7) . . ?
O00G Ti04 Ti07 85.23(7) . . ?
O00G Ti04 O00B 77.12(10) . . ?
O00H Ti04 Ti07 40.05(8) . . ?
O00H Ti04 O00B 158.09(10) . . ?
O00H Ti04 O00G 91.09(11) . . ?
O00H Ti04 O00T 78.66(10) . . ?
O00S Ti04 Ti07 102.94(9) . . ?
O00S Ti04 O00B 89.46(11) . . ?
O00S Ti04 O00G 166.51(11) . . ?
O00S Ti04 O00H 102.09(12) . . ?
O00S Ti04 O00T 91.86(11) . . ?
O00S Ti04 O00U 93.64(12) . . ?
O00T Ti04 Ti07 38.96(7) . . ?
O00T Ti04 O00B 82.46(10) . . ?
O00T Ti04 O00G 87.86(10) . . ?
O00U Ti04 Ti07 142.08(9) . . ?
O00U Ti04 O00B 94.19(11) . . ?
O00U Ti04 O00G 86.01(10) . . ?
O00U Ti04 O00H 103.46(12) . . ?
O00U Ti04 O00T 173.54(12) . . ?
Ti08 Ti05 Ti03 70.27(2) . . ?
O00D Ti05 Ti03 32.97(7) . . ?
O00D Ti05 Ti08 37.96(7) . . ?
O00M Ti05 Ti03 40.74(7) . . ?
O00M Ti05 Ti08 109.03(7) . . ?
O00M Ti05 O00D 73.44(10) . . ?
O00M Ti05 O012 89.96(12) . . ?
O00O Ti05 Ti03 109.31(8) . . ?
O00O Ti05 Ti08 41.96(7) . . ?
O00O Ti05 O00D 76.52(10) . . ?
O00O Ti05 O00M 149.96(10) . . ?
O00O Ti05 O012 86.69(13) . . ?
O00Y Ti05 Ti03 102.79(9) . . ?
O00Y Ti05 Ti08 120.93(9) . . ?
O00Y Ti05 O00D 111.06(12) . . ?
O00Y Ti05 O00M 93.34(12) . . ?
O00Y Ti05 O00O 97.62(12) . . ?
O00Y Ti05 O012 164.84(14) . . ?
O00Y Ti05 O017 87.04(16) . . ?
O012 Ti05 Ti03 89.33(10) . . ?
O012 Ti05 Ti08 71.54(11) . . ?
O012 Ti05 O00D 84.06(12) . . ?
O017 Ti05 Ti03 143.67(12) . . ?
O017 Ti05 Ti08 133.73(13) . . ?
O017 Ti05 O00D 161.81(15) . . ?
O017 Ti05 O00M 104.67(14) . . ?
O017 Ti05 O00O 103.76(14) . . ?
O017 Ti05 O012 77.82(16) . . ?
Ti07 Ti06 Ti01 70.58(2) . . ?
O00H Ti06 Ti01 110.25(8) . . ?
O00H Ti06 Ti07 41.82(7) . . ?
O00H Ti06 O00J 150.78(10) . . ?
O00H Ti06 O00R 76.73(10) . . ?
O00H Ti06 O013 86.42(13) . . ?
O00J Ti06 Ti01 40.57(7) . . ?
O00J Ti06 Ti07 109.79(7) . . ?
O00J Ti06 O00R 74.05(10) . . ?
O00J Ti06 O013 90.36(13) . . ?
O00R Ti06 Ti01 33.55(7) . . ?
O00R Ti06 Ti07 37.91(7) . . ?
O00R Ti06 O013 84.76(13) . . ?
O00W Ti06 Ti01 103.30(9) . . ?
O00W Ti06 Ti07 118.56(9) . . ?
O00W Ti06 O00H 96.75(12) . . ?
O00W Ti06 O00J 93.38(12) . . ?
O00W Ti06 O00R 109.33(11) . . ?
O00W Ti06 O010 89.06(15) . . ?
O00W Ti06 O013 165.90(14) . . ?
O010 Ti06 Ti01 139.32(11) . . ?
O010 Ti06 Ti07 136.10(11) . . ?
O010 Ti06 O00H 106.44(13) . . ?
O010 Ti06 O00J 101.05(13) . . ?
O010 Ti06 O00R 161.04(14) . . ?
O010 Ti06 O013 76.88(16) . . ?
O013 Ti06 Ti01 88.34(10) . . ?
O013 Ti06 Ti07 72.57(11) . . ?
Ti06 Ti07 Ti04 71.13(2) . . ?
O00H Ti07 Ti04 34.41(7) . . ?
O00H Ti07 Ti06 37.92(7) . . ?
O00H Ti07 O5 77.9(2) . . ?
O00R Ti07 Ti04 110.36(8) . . ?
O00R Ti07 Ti06 40.99(7) . . ?
O00R Ti07 O00H 75.95(10) . . ?
O00R Ti07 O00T 149.61(10) . . ?
O00R Ti07 O5 81.7(2) . . ?
O00T Ti07 Ti04 40.38(7) . . ?
O00T Ti07 Ti06 108.68(7) . . ?
O00T Ti07 O00H 74.47(10) . . ?
O00T Ti07 O5 98.6(2) . . ?
O1 Ti07 Ti04 113.4(2) . . ?
O1 Ti07 Ti06 131.8(2) . . ?
O1 Ti07 O00H 123.6(3) . . ?
O1 Ti07 O00R 103.96(17) . . ?
O1 Ti07 O00T 98.03(17) . . ?
O1 Ti07 O3 115.1(4) . . ?
O3 Ti07 Ti04 115.2(2) . . ?
O3 Ti07 Ti06 103.2(2) . . ?
O3 Ti07 O00H 121.0(3) . . ?
O3 Ti07 O00R 96.69(16) . . ?
O3 Ti07 O00T 92.59(16) . . ?
O3 Ti07 O1A 84.2(5) . . ?
O3 Ti07 O5 160.3(3) . . ?
O1A Ti07 Ti04 130.6(3) . . ?
O1A Ti07 Ti06 151.9(3) . . ?
O1A Ti07 O00H 153.5(4) . . ?
O1A Ti07 O00R 111.8(3) . . ?
O1A Ti07 O00T 97.9(3) . . ?
O1A Ti07 O5 78.3(5) . . ?
O5 Ti07 Ti04 83.4(2) . . ?
O5 Ti07 Ti06 88.6(2) . . ?
Ti05 Ti08 Ti02 70.59(2) . . ?
O00D Ti08 Ti02 110.23(7) . . ?
O00D Ti08 Ti05 41.55(7) . . ?
O00D Ti08 O00N 148.80(10) . . ?
O00D Ti08 O00O 76.33(10) . . ?
O00D Ti08 O4 83.41(18) . . ?
O00N Ti08 Ti02 40.32(7) . . ?
O00N Ti08 Ti05 107.26(7) . . ?
O00N Ti08 O00O 73.78(10) . . ?
O00N Ti08 O4 99.02(18) . . ?
O00O Ti08 Ti02 33.91(7) . . ?
O00O Ti08 Ti05 38.16(7) . . ?
O00O Ti08 O4 78.34(18) . . ?
O6 Ti08 Ti02 113.6(3) . . ?
O6 Ti08 Ti05 133.8(3) . . ?
O6 Ti08 O00D 105.1(2) . . ?
O6 Ti08 O00N 98.9(2) . . ?
O6 Ti08 O00O 124.0(4) . . ?
O6 Ti08 O2 115.7(5) . . ?
O2 Ti08 Ti02 115.1(2) . . ?
O2 Ti08 Ti05 100.7(2) . . ?
O2 Ti08 O00D 94.85(17) . . ?
O2 Ti08 O00N 92.38(16) . . ?
O2 Ti08 O00O 120.0(3) . . ?
O2 Ti08 O6A 85.3(6) . . ?
O2 Ti08 O4 160.7(3) . . ?
O6A Ti08 Ti02 130.2(3) . . ?
O6A Ti08 Ti05 153.5(3) . . ?
O6A Ti08 O00D 112.7(3) . . ?
O6A Ti08 O00N 98.1(2) . . ?
O6A Ti08 O00O 153.2(5) . . ?
O6A Ti08 O4 77.8(6) . . ?
O4 Ti08 Ti02 83.24(16) . . ?
O4 Ti08 Ti05 90.69(17) . . ?
C00Z O009 Ti02 115.5(3) . 2_655 ?
C011 O00A Ti03 116.3(2) . . ?
C011 O00B Ti04 115.1(2) . . ?
C015 O00C Ti01 114.6(3) . . ?
Ti03 O00D Ti05 108.27(11) . . ?
Ti03 O00D Ti08 147.82(14) . . ?
Ti08 O00D Ti05 100.49(11) . . ?
C019 O00E Ti02 114.4(3) . . ?
C016 O00F Ti03 115.7(2) . . ?
C016 O00G Ti04 115.4(2) . . ?
Ti04 O00H Ti06 147.77(14) . . ?
Ti04 O00H Ti07 105.54(11) . . ?
Ti06 O00H Ti07 100.26(11) . . ?
C014 O00I Ti01 114.8(3) . 2_655 ?
Ti06 O00J Ti01 101.01(10) . . ?
C026 O00J Ti01 130.3(2) . . ?
C026 O00J Ti06 128.7(2) . . ?
C01L O00K Ti03 135.1(2) . . ?
C01C O00L Ti02 131.4(2) . . ?
Ti05 O00M Ti03 100.71(11) . . ?
C01W O00M Ti03 132.1(2) . . ?
C01W O00M Ti05 127.1(2) . . ?
Ti08 O00N Ti02 101.19(12) . . ?
C02R O00N Ti02 133.6(2) . . ?
C02R O00N Ti08 125.0(2) . . ?
Ti02 O00O Ti05 146.15(15) . . ?
Ti02 O00O Ti08 106.31(12) . . ?
Ti05 O00O Ti08 99.88(11) . . ?
C01E O00P Ti01 136.4(2) . . ?
C01B O00Q Ti03 134.8(2) . . ?
Ti01 O00R Ti06 107.80(11) . . ?
Ti01 O00R Ti07 146.63(14) . . ?
Ti07 O00R Ti06 101.10(11) . . ?
C01U O00S Ti04 135.0(3) . . ?
Ti07 O00T Ti04 100.66(10) . . ?
C01I O00T Ti04 133.7(2) . . ?
C01I O00T Ti07 125.3(2) . . ?
C01X O00U Ti04 129.6(2) . . ?
C01R O00V Ti01 136.0(2) . . ?
C01M O00W Ti06 136.0(3) . . ?
C02Y O00X Ti02 136.8(3) . . ?
C02P O00Y Ti05 137.8(3) . . ?
O009 C00Z O009 128.5(5) 2_655 . ?
O009 C00Z C019 115.8(3) . . ?
O009 C00Z C019 115.8(3) 2_655 . ?
C057 O010 Ti06 125.1(4) . . ?
O00A C011 C016 114.8(3) . . ?
O00B C011 O00A 128.9(3) . . ?
O00B C011 C016 116.3(3) . . ?
C056 O012 Ti05 114.4(4) . . ?
C059 O013 Ti06 113.1(4) . . ?
O00I C014 O00I 127.1(5) . 2_655 ?
O00I C014 C015 116.5(2) 2_655 . ?
O00I C014 C015 116.5(2) . . ?
O00C C015 O00C 126.4(5) . 2_655 ?
O00C C015 C014 116.8(2) 2_655 . ?
O00C C015 C014 116.8(2) . . ?
O00F C016 O00G 127.8(3) . . ?
O00F C016 C011 116.2(3) . . ?
O00G C016 C011 116.1(3) . . ?
C05B O017 Ti05 122.6(4) . . ?
H01A C018 H01B 107.6 . . ?
C01A C018 H01A 108.7 . . ?
C01A C018 H01B 108.7 . . ?
C01A C018 C01G 114.4(3) . . ?
C01G C018 H01A 108.7 . . ?
C01G C018 H01B 108.7 . . ?
O00E C019 O00E 126.0(5) 2_655 . ?
O00E C019 C00Z 117.0(2) 2_655 . ?
O00E C019 C00Z 117.0(2) . . ?
C01I C01A C018 122.3(3) . . ?
C01J C01A C018 117.8(4) . . ?
C01J C01A C01I 119.8(4) . . ?
O00Q C01B C01D 118.7(4) . . ?
O00Q C01B C03C 118.3(4) . . ?
C01D C01B C03C 122.9(4) . . ?
O00L C01C C01N 117.4(3) . . ?
O00L C01C C028 120.6(4) . . ?
C028 C01C C01N 121.9(3) . . ?
C01B C01D C01V 121.9(4) . . ?
C01B C01D C029 116.3(4) . . ?
C029 C01D C01V 121.1(4) . . ?
O00P C01E C01Q 120.6(3) . . ?
O00P C01E C02B 118.8(3) . . ?
C02B C01E C01Q 120.5(3) . . ?
C01H C01F C027 121.5(4) . . ?
C01L C01F C01H 119.0(4) . . ?
C01L C01F C027 119.2(3) . . ?
C02E C01G C018 121.6(4) . . ?
C02E C01G C02V 118.2(4) . . ?
C02V C01G C018 120.2(4) . . ?
C01F C01H H01H 118.8 . . ?
C01F C01H C035 122.5(4) . . ?
C035 C01H H01H 118.8 . . ?
O00T C01I C01A 118.3(3) . . ?
C022 C01I O00T 120.6(3) . . ?
C022 C01I C01A 121.1(3) . . ?
C01A C01J H01J 119.7 . . ?
C01A C01J C03E 120.7(4) . . ?
C03E C01J H01J 119.7 . . ?
C02V O1 Ti07 139.9(6) . . ?
O00K C01L C01F 119.5(3) . . ?
O00K C01L C02G 119.9(3) . . ?
C01F C01L C02G 120.5(3) . . ?
O00W C01M C01Y 119.7(4) . . ?
O00W C01M C02S 118.8(4) . . ?
C01Y C01M C02S 121.4(4) . . ?
C01C C01N C02L 119.7(3) . . ?
C03Y C01N C01C 117.4(4) . . ?
C03Y C01N C02L 122.7(4) . . ?
C01W C01O C02C 122.0(4) . . ?
C01W C01O C02H 119.0(4) . . ?
C02H C01O C02C 118.9(4) . . ?
C02R C01P C021 122.1(4) . . ?
C02R C01P C03F 117.7(4) . . ?
C03F C01P C021 120.1(4) . . ?
C01E C01Q C023 121.1(4) . . ?
C04B C01Q C01E 118.1(4) . . ?
C04B C01Q C023 119.7(4) . . ?
O00V C01R C02O 119.0(4) . . ?
O00V C01R C02U 119.0(4) . . ?
C02U C01R C02O 121.9(4) . . ?
C01U C01S C020 117.5(4) . . ?
C01U C01S C02Z 121.5(4) . . ?
C020 C01S C02Z 120.1(4) . . ?
C01X C01T C02Z 121.3(4) . . ?
C01X C01T C039 118.1(4) . . ?
C039 C01T C02Z 120.3(4) . . ?
O00S C01U C01S 119.7(4) . . ?
O00S C01U C036 117.2(4) . . ?
C01S C01U C036 123.1(4) . . ?
C01D C01V H01C 107.2 . . ?
C01D C01V H01D 107.2 . . ?
C01D C01V C02G 120.6(4) . . ?
H01C C01V H01D 106.8 . . ?
C02G C01V H01C 107.2 . . ?
C02G C01V H01D 107.2 . . ?
O00M C01W C02A 120.6(4) . . ?
C01O C01W O00M 118.7(4) . . ?
C01O C01W C02A 120.6(4) . . ?
O00U C01X C01T 121.3(3) . . ?
O00U C01X C037 117.8(3) . . ?
C01T C01X C037 120.9(3) . . ?
C01M C01Y C02I 120.2(3) . . ?
C03L C01Y C01M 119.2(4) . . ?
C03L C01Y C02I 120.6(4) . . ?
C026 C01Z C02I 122.1(4) . . ?
C03W C01Z C026 118.3(5) . . ?
C03W C01Z C02I 119.6(4) . . ?
C01S C020 H020 118.7 . . ?
C03P C020 C01S 122.6(4) . . ?
C03P C020 H020 118.7 . . ?
C01P C021 H02A 108.6 . . ?
C01P C021 H02B 108.6 . . ?
C01P C021 C024 114.8(3) . . ?
H02A C021 H02B 107.5 . . ?
C024 C021 H02A 108.6 . . ?
C024 C021 H02B 108.6 . . ?
C01I C022 C02T 124.7(4) . . ?
C01I C022 C032 117.4(4) . . ?
C032 C022 C02T 117.9(4) . . ?
C01Q C023 H02C 106.7 . . ?
C01Q C023 H02D 106.7 . . ?
H02C C023 H02D 106.6 . . ?
C02O C023 C01Q 122.4(4) . . ?
C02O C023 H02C 106.7 . . ?
C02O C023 H02D 106.7 . . ?
C02D C024 C021 121.7(4) . . ?
C02D C024 C03D 118.2(4) . . ?
C03D C024 C021 120.0(4) . . ?
C02R C025 C03M 122.7(4) . . ?
C03X C025 C02R 117.4(4) . . ?
C03X C025 C03M 119.9(4) . . ?
O00J C026 C01Z 119.1(4) . . ?
O00J C026 C02F 118.9(4) . . ?
C01Z C026 C02F 122.0(4) . . ?
C01F C027 H02E 107.6 . . ?
C01F C027 H02F 107.6 . . ?
H02E C027 H02F 107.0 . . ?
C03A C027 C01F 118.9(3) . . ?
C03A C027 H02E 107.6 . . ?
C03A C027 H02F 107.6 . . ?
C01C C028 C02J 122.5(4) . . ?
C01C C028 C03Z 115.6(4) . . ?
C03Z C028 C02J 121.5(4) . . ?
C01D C029 H029 118.1 . . ?
C03K C029 C01D 123.7(4) . . ?
C03K C029 H029 118.1 . . ?
C01W C02A C043 122.9(4) . . ?
C02N C02A C01W 118.3(4) . . ?
C02N C02A C043 118.6(4) . . ?
C01E C02B C031 120.1(3) . . ?
C01E C02B C03V 119.0(4) . . ?
C03V C02B C031 120.7(4) . . ?
C01O C02C H02G 108.5 . . ?
C01O C02C H02H 108.5 . . ?
C01O C02C C02Q 115.0(3) . . ?
H02G C02C H02H 107.5 . . ?
C02Q C02C H02G 108.5 . . ?
C02Q C02C H02H 108.5 . . ?
C024 C02D C03A 121.6(4) . . ?
C024 C02D O6 115.9(4) . . ?
C03A C02D O6 120.0(4) . . ?
O6A C02D C024 120.5(5) . . ?
O6A C02D C03A 113.1(5) . . ?
C01G C02E H02I 118.5 . . ?
C01G C02E C02K 123.0(4) . . ?
C02K C02E H02I 118.5 . . ?
C026 C02F C03S 123.2(4) . . ?
C03T C02F C026 117.0(4) . . ?
C03T C02F C03S 119.8(4) . . ?
C01L C02G C01V 121.7(3) . . ?
C02M C02G C01L 117.8(4) . . ?
C02M C02G C01V 119.6(4) . . ?
C01O C02H H02J 119.2 . . ?
C042 C02H C01O 121.5(5) . . ?
C042 C02H H02J 119.2 . . ?
C01Y C02I H02K 108.7 . . ?
C01Y C02I H02L 108.7 . . ?
C01Z C02I C01Y 114.4(3) . . ?
C01Z C02I H02K 108.7 . . ?
C01Z C02I H02L 108.7 . . ?
H02K C02I H02L 107.6 . . ?
C028 C02J H02M 107.2 . . ?
C028 C02J H02N 107.2 . . ?
C028 C02J C030 120.4(4) . . ?
H02M C02J H02N 106.9 . . ?
C030 C02J H02M 107.2 . . ?
C030 C02J H02N 107.2 . . ?
C02E C02K C04P 122.3(4) . . ?
C02X C02K C02E 116.2(4) . . ?
C02X C02K C04P 121.5(4) . . ?
C01N C02L H02O 107.7 . . ?
C01N C02L H02P 107.7 . . ?
C01N C02L C033 118.5(4) . . ?
H02O C02L H02P 107.1 . . ?
C033 C02L H02O 107.7 . . ?
C033 C02L H02P 107.7 . . ?
C02G C02M H02Q 118.5 . . ?
C035 C02M C02G 123.0(4) . . ?
C035 C02M H02Q 118.5 . . ?
C02A C02N H02R 118.5 . . ?
C02A C02N C042 123.0(5) . . ?
C042 C02N H02R 118.5 . . ?
C01R C02O C023 122.2(4) . . ?
C01R C02O C04H 117.7(4) . . ?
C04H C02O C023 119.3(4) . . ?
O00Y C02P C02Q 119.9(4) . . ?
O00Y C02P C033 119.7(4) . . ?
C02Q C02P C033 120.4(4) . . ?
C02P C02Q C02C 120.0(3) . . ?
C02P C02Q C038 120.4(4) . . ?
C038 C02Q C02C 119.6(4) . . ?
O00N C02R C01P 118.9(4) . . ?
O00N C02R C025 120.4(4) . . ?
C01P C02R C025 120.7(4) . . ?
C01M C02S C02W 121.8(4) . . ?
C04A C02S C01M 116.7(4) . . ?
C04A C02S C02W 121.5(4) . . ?
C022 C02T H02S 108.7 . . ?
C022 C02T H02T 108.7 . . ?
H02S C02T H02T 107.6 . . ?
C036 C02T C022 114.2(4) . . ?
C036 C02T H02S 108.7 . . ?
C036 C02T H02T 108.7 . . ?
C01R C02U C03S 120.5(4) . . ?
C048 C02U C01R 118.8(4) . . ?
C048 C02U C03S 120.4(4) . . ?
C01G C02V O1 116.8(4) . . ?
C03H C02V C01G 120.9(4) . . ?
C03H C02V O1 120.5(4) . . ?
O1A C02V C01G 120.0(5) . . ?
O1A C02V C03H 112.4(5) . . ?
C02S C02W H02U 108.3 . . ?
C02S C02W H02V 108.3 . . ?
C02S C02W C037 115.9(4) . . ?
H02U C02W H02V 107.4 . . ?
C037 C02W H02U 108.3 . . ?
C037 C02W H02V 108.3 . . ?
C02K C02X H02X 118.0 . . ?
C02K C02X C03H 123.9(4) . . ?
C03H C02X H02X 118.0 . . ?
O00X C02Y C030 118.4(4) . . ?
O00X C02Y C03I 119.2(4) . . ?
C03I C02Y C030 122.2(4) . . ?
C01S C02Z C01T 121.7(4) . . ?
C01S C02Z H02W 106.9 . . ?
C01S C02Z H02Y 106.9 . . ?
C01T C02Z H02W 106.9 . . ?
C01T C02Z H02Y 106.9 . . ?
H02W C02Z H02Y 106.7 . . ?
C02Y C030 C02J 121.7(4) . . ?
C041 C030 C02J 119.8(4) . . ?
C041 C030 C02Y 117.6(4) . . ?
C02B C031 H03A 107.9 . . ?
C02B C031 H03B 107.9 . . ?
H03A C031 H03B 107.2 . . ?
C03H C031 C02B 117.7(3) . . ?
C03H C031 H03A 107.9 . . ?
C03H C031 H03B 107.9 . . ?
C022 C032 H032 118.3 . . ?
C03E C032 C022 123.4(4) . . ?
C03E C032 H032 118.3 . . ?
C02P C033 C02L 120.7(4) . . ?
C045 C033 C02L 122.4(4) . . ?
C045 C033 C02P 116.8(4) . . ?
C036 C034 H034 118.5 . . ?
C036 C034 C03P 123.1(4) . . ?
C03P C034 H034 118.5 . . ?
C01H C035 C9 121.1(4) . . ?
C02M C035 C01H 117.0(4) . . ?
C02M C035 C9 121.8(4) . . ?
C01U C036 C02T 120.1(4) . . ?
C034 C036 C01U 116.3(4) . . ?
C034 C036 C02T 123.5(4) . . ?
C01X C037 C02W 119.1(4) . . ?
C03Q C037 C01X 118.6(4) . . ?
C03Q C037 C02W 122.2(4) . . ?
C02Q C038 H038 119.3 . . ?
C040 C038 C02Q 121.4(5) . . ?
C040 C038 H038 119.3 . . ?
C01T C039 H039 119.0 . . ?
C01T C039 C03N 122.1(4) . . ?
C03N C039 H039 119.0 . . ?
C02D C03A C027 119.2(4) . . ?
C03U C03A C027 121.9(4) . . ?
C03U C03A C02D 118.4(4) . . ?
C02D O6 Ti08 138.8(7) . . ?
C01B C03C C03J 117.0(4) . . ?
C01B C03C C043 120.8(4) . . ?
C03J C03C C043 122.0(4) . . ?
C024 C03D H03D 119.0 . . ?
C04J C03D C024 122.0(4) . . ?
C04J C03D H03D 119.0 . . ?
C01J C03E C04D 121.6(4) . . ?
C032 C03E C01J 117.6(4) . . ?
C032 C03E C04D 120.8(4) . . ?
C01P C03F H03F 118.2 . . ?
C049 C03F C01P 123.7(5) . . ?
C049 C03F H03F 118.2 . . ?
C02V C03H C031 119.6(4) . . ?
C02X C03H C02V 117.5(4) . . ?
C02X C03H C031 122.9(4) . . ?
C02Y C03I C03M 118.9(4) . . ?
C02Y C03I C044 118.4(4) . . ?
C044 C03I C03M 122.6(4) . . ?
C03C C03J H03J 119.0 . . ?
C03K C03J C03C 121.9(5) . . ?
C03K C03J H03J 119.0 . . ?
C029 C03K C03J 118.1(4) . . ?
C029 C03K C35 120.9(5) . . ?
C03J C03K C35 121.0(5) . . ?
C01Y C03L H03L 119.2 . . ?
C01Y C03L C04G 121.5(5) . . ?
C04G C03L H03L 119.2 . . ?
C025 C03M C03I 111.5(4) . . ?
C025 C03M H03C 109.3 . . ?
C025 C03M H03E 109.3 . . ?
C03I C03M H03C 109.3 . . ?
C03I C03M H03E 109.3 . . ?
H03C C03M H03E 108.0 . . ?
C039 C03N C03R 120.1(4) . . ?
C03Q C03N C039 117.2(4) . . ?
C03Q C03N C03R 122.6(4) . . ?
C020 C03P C034 117.4(4) . . ?
C020 C03P C26 122.6(5) . . ?
C034 C03P C26 120.0(4) . . ?
C037 C03Q H03Q 118.6 . . ?
C03N C03Q C037 122.8(4) . . ?
C03N C03Q H03Q 118.6 . . ?
C03N C03R C04I 112.5(4) . . ?
C03N C03R C04M 108.4(4) . . ?
C03N C03R C04R 108.6(4) . . ?
C04I C03R C04M 107.7(5) . . ?
C04I C03R C04R 109.8(5) . . ?
C04M C03R C04R 109.8(4) . . ?
C02F C03S C02U 113.5(4) . . ?
C02F C03S H03G 108.9 . . ?
C02F C03S H03H 108.9 . . ?
C02U C03S H03G 108.9 . . ?
C02U C03S H03H 108.9 . . ?
H03G C03S H03H 107.7 . . ?
C02F C03T H03T 118.7 . . ?
C04C C03T C02F 122.7(5) . . ?
C04C C03T H03T 118.7 . . ?
C03A C03U H03U 118.9 . . ?
C03A C03U C04J 122.1(4) . . ?
C04J C03U H03U 118.9 . . ?
C02B C03V H03V 119.3 . . ?
C04O C03V C02B 121.4(4) . . ?
C04O C03V H03V 119.3 . . ?
C01Z C03W H03W 118.9 . . ?
C04C C03W C01Z 122.3(5) . . ?
C04C C03W H03W 118.9 . . ?
C025 C03X H03X 118.3 . . ?
C025 C03X C049 123.4(5) . . ?
C049 C03X H03X 118.3 . . ?
C01N C03Y H03Y 118.5 . . ?
C047 C03Y C01N 122.9(5) . . ?
C047 C03Y H03Y 118.5 . . ?
C028 C03Z H03Z 117.3 . . ?
C047 C03Z C028 125.4(5) . . ?
C047 C03Z H03Z 117.3 . . ?
C038 C040 C045 117.4(4) . . ?
C038 C040 C2 121.3(5) . . ?
C045 C040 C2 121.3(5) . . ?
C030 C041 H041 119.2 . . ?
C030 C041 C04S 121.7(5) . . ?
C04S C041 H041 119.2 . . ?
C02H C042 C04U 121.6(5) . . ?
C02N C042 C02H 117.5(4) . . ?
C02N C042 C04U 120.8(5) . . ?
C02A C043 H04A 109.1 . . ?
C02A C043 H04B 109.1 . . ?
C03C C043 C02A 112.3(4) . . ?
C03C C043 H04A 109.1 . . ?
C03C C043 H04B 109.1 . . ?
H04A C043 H04B 107.9 . . ?
C03I C044 H044 118.7 . . ?
C04S C044 C03I 122.6(5) . . ?
C04S C044 H044 118.7 . . ?
C033 C045 H045 118.2 . . ?
C040 C045 C033 123.6(4) . . ?
C040 C045 H045 118.2 . . ?
C03Y C047 C6 123.5(5) . . ?
C03Z C047 C03Y 116.6(4) . . ?
C03Z C047 C6 119.3(5) . . ?
C02U C048 H048 119.3 . . ?
C04K C048 C02U 121.3(5) . . ?
C04K C048 H048 119.3 . . ?
C03F C049 C03X 117.1(5) . . ?
C03F C049 C04T 123.7(5) . . ?
C03X C049 C04T 119.2(5) . . ?
C02S C04A H04C 118.3 . . ?
C04G C04A C02S 123.3(5) . . ?
C04G C04A H04C 118.3 . . ?
C01Q C04B H04D 119.0 . . ?
C01Q C04B C04O 121.9(5) . . ?
C04O C04B H04D 119.0 . . ?
C03T C04C C050 119.7(6) . . ?
C03W C04C C03T 117.7(4) . . ?
C03W C04C C050 122.5(5) . . ?
C03E C04D C04E 108.0(4) . . ?
C04F C04D C03E 112.9(4) . . ?
C04F C04D C04E 108.6(5) . . ?
C04F C04D C04Y 108.9(5) . . ?
C04Y C04D C03E 108.4(4) . . ?
C04Y C04D C04E 109.9(5) . . ?
C04D C04E H04E 109.5 . . ?
C04D C04E H04F 109.5 . . ?
C04D C04E H04G 109.5 . . ?
H04E C04E H04F 109.5 . . ?
H04E C04E H04G 109.5 . . ?
H04F C04E H04G 109.5 . . ?
C04D C04F H04H 109.5 . . ?
C04D C04F H04I 109.5 . . ?
C04D C04F H04J 109.5 . . ?
H04H C04F H04I 109.5 . . ?
H04H C04F H04J 109.5 . . ?
H04I C04F H04J 109.5 . . ?
C03L C04G C05D 121.0(5) . . ?
C04A C04G C03L 117.8(4) . . ?
C04A C04G C05D 121.3(5) . . ?
C02O C04H H04K 119.6 . . ?
C02O C04H C04K 120.8(5) . . ?
C04K C04H H04K 119.6 . . ?
C03R C04I H04L 109.5 . . ?
C03R C04I H04M 109.5 . . ?
C03R C04I H04N 109.5 . . ?
H04L C04I H04M 109.5 . . ?
H04L C04I H04N 109.5 . . ?
H04M C04I H04N 109.5 . . ?
C03D C04J C03U 117.6(4) . . ?
C03D C04J C055 119.3(4) . . ?
C03U C04J C055 123.1(4) . . ?
C048 C04K C04H 119.3(5) . . ?
C048 C04K C37 122.1(6) . . ?
C04H C04K C37 118.2(6) . . ?
C42 C26 C03P 109.4(5) . . ?
C42 C26 C40 108.0(7) . . ?
C41 C26 C03P 109.3(6) . . ?
C41 C26 C42 111.1(6) . . ?
C41 C26 C40 108.1(6) . . ?
C40 C26 C03P 110.9(5) . . ?
C03R C04M H04O 109.5 . . ?
C03R C04M H04P 109.5 . . ?
C03R C04M H04Q 109.5 . . ?
H04O C04M H04P 109.5 . . ?
H04O C04M H04Q 109.5 . . ?
H04P C04M H04Q 109.5 . . ?
C03V C04O C04B 118.9(4) . . ?
C03V C04O C20 118.7(5) . . ?
C04B C04O C20 122.4(5) . . ?
C02K C04P C31 105.9(6) . . ?
C32 C04P C02K 112.3(6) . . ?
C32 C04P C30 113.5(6) . . ?
C32 C04P C31 102.6(7) . . ?
C30 C04P C02K 113.5(5) . . ?
C30 C04P C31 108.1(7) . . ?
C03R C04R H04R 109.5 . . ?
C03R C04R H04S 109.5 . . ?
C03R C04R H04T 109.5 . . ?
H04R C04R H04S 109.5 . . ?
H04R C04R H04T 109.5 . . ?
H04S C04R H04T 109.5 . . ?
C041 C04S C058 121.1(5) . . ?
C044 C04S C041 117.4(5) . . ?
C044 C04S C058 121.3(5) . . ?
C049 C04T C04V 112.0(5) . . ?
C05U C04T C049 110.4(6) . . ?
C05U C04T C04V 109.4(6) . . ?
C05U C04T C062 109.6(8) . . ?
C062 C04T C049 107.2(5) . . ?
C062 C04T C04V 108.1(7) . . ?
C17 C04U C042 112.9(6) . . ?
C17 C04U C18 112.0(6) . . ?
C17 C04U C16 100.8(8) . . ?
C18 C04U C042 109.4(6) . . ?
C18 C04U C16 112.8(8) . . ?
C16 C04U C042 108.7(6) . . ?
C04T C04V H04U 109.5 . . ?
C04T C04V H04V 109.5 . . ?
C04T C04V H04W 109.5 . . ?
H04U C04V H04V 109.5 . . ?
H04U C04V H04W 109.5 . . ?
H04V C04V H04W 109.5 . . ?
C03K C35 C15 109.3(6) . . ?
C03K C35 C15A 104.6(7) . . ?
C14 C35 C03K 107.9(6) . . ?
C14 C35 C15 97.1(8) . . ?
C13 C35 C03K 113.3(9) . . ?
C13 C35 C15 113.5(10) . . ?
C13 C35 C14 114.4(10) . . ?
C5 C35 C03K 114.3(10) . . ?
C5 C35 C15A 88.1(8) . . ?
C27 C35 C03K 111.0(11) . . ?
C27 C35 C5 131.8(15) . . ?
C27 C35 C15A 95.7(13) . . ?
C28 C9 C035 112.8(5) . . ?
C7 C9 C035 112.8(5) . . ?
C7 C9 C28 106.4(7) . . ?
C8 C9 C035 109.1(6) . . ?
C8 C9 C28 108.1(8) . . ?
C8 C9 C7 107.4(8) . . ?
C04D C04Y H04X 109.5 . . ?
C04D C04Y H04Y 109.5 . . ?
C04D C04Y H 109.5 . . ?
H04X C04Y H04Y 109.5 . . ?
H04X C04Y H 109.5 . . ?
H04Y C04Y H 109.5 . . ?
H04Z C04Z HA 109.5 . . ?
H04Z C04Z HB 109.5 . . ?
HA C04Z HB 109.5 . . ?
C050 C04Z H04Z 109.5 . . ?
C050 C04Z HA 109.5 . . ?
C050 C04Z HB 109.5 . . ?
C04C C050 C04Z 110.8(6) . . ?
C04C C050 C05X 106.1(6) . . ?
C04Z C050 C05X 104.7(6) . . ?
C25 C050 C04C 113.0(5) . . ?
C25 C050 C04Z 110.0(7) . . ?
C25 C050 C05X 111.9(9) . . ?
C04P C32 H32A 109.5 . . ?
C04P C32 H32B 109.5 . . ?
C04P C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 C2 C040 111.4(6) . . ?
C4 C2 C3 103.1(7) . . ?
C4 C2 C1 119.0(8) . . ?
C3 C2 C040 107.4(6) . . ?
C1 C2 C040 111.8(6) . . ?
C1 C2 C3 102.6(8) . . ?
C04J C055 C12 108.5(7) . . ?
C10 C055 C04J 113.3(5) . . ?
C10 C055 C11 113.9(7) . . ?
C10 C055 C12 101.8(7) . . ?
C11 C055 C04J 113.1(5) . . ?
C11 C055 C12 105.1(6) . . ?
O012 C056 C05B 116.8(6) . . ?
O046 C056 O012 119.7(8) . . ?
O046 C056 C05B 123.5(8) . . ?
O010 C057 H057 126.8 . . ?
O010 C057 C059 106.4(5) . . ?
C059 C057 H057 126.8 . . ?
C065 C058 C04S 108.7(5) . . ?
C068 C058 C04S 112.9(6) . . ?
C068 C058 C065 113.5(10) . . ?
C068 C058 C06E 110.2(8) . . ?
C06E C058 C04S 104.8(9) . . ?
C06E C058 C065 106.2(9) . . ?
O013 C059 C057 117.0(5) . . ?
O04N C059 O013 118.3(9) . . ?
O04N C059 C057 124.7(7) . . ?
C055 C10 H10A 109.5 . . ?
C055 C10 H10B 109.5 . . ?
C055 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O017 C05B C056 106.8(5) . . ?
O017 C05B H05B 126.6 . . ?
C056 C05B H05B 126.6 . . ?
C055 C11 H11A 109.5 . . ?
C055 C11 H11B 109.5 . . ?
C055 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C04G C05D C23 105.5(7) . . ?
C04G C05D C22A 105.9(7) . . ?
C24 C05D C04G 112.9(6) . . ?
C24 C05D C23 98.6(10) . . ?
C22 C05D C04G 110.4(7) . . ?
C22 C05D C24 119.6(10) . . ?
C22 C05D C23 108.1(12) . . ?
C24A C05D C04G 111.3(8) . . ?
C24A C05D C22A 113.7(13) . . ?
C24A C05D C23A 117.0(11) . . ?
C23A C05D C04G 114.5(7) . . ?
C23A C05D C22A 92.7(7) . . ?
C26 C42 H42A 109.5 . . ?
C26 C42 H42B 109.5 . . ?
C26 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C41 H41A 109.5 . . ?
C26 C41 H41B 109.5 . . ?
C26 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C04K C37 C38 111.0(8) . . ?
C36 C37 C04K 119.3(8) . . ?
C36 C37 C38 97.1(8) . . ?
C39 C37 C04K 111.4(9) . . ?
C39 C37 C36 109.0(10) . . ?
C39 C37 C38 107.9(9) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C29 H29A 109.5 . . ?
C6 C29 H29B 109.5 . . ?
C6 C29 H29C 109.5 . . ?
C047 C6 C34 110.0(7) . . ?
C29 C6 C047 113.6(6) . . ?
C29 C6 C33 125.3(7) . . ?
C29 C6 C34 100.2(6) . . ?
C33 C6 C047 111.8(5) . . ?
C33 C6 C34 91.2(7) . . ?
C04O C20 C44 105.6(7) . . ?
C21 C20 C04O 114.9(6) . . ?
C21 C20 C44 100.8(8) . . ?
C19 C20 C04O 111.8(6) . . ?
C19 C20 C21 118.7(8) . . ?
C19 C20 C44 102.6(8) . . ?
C04U C17 H17A 109.5 . . ?
C04U C17 H17B 109.5 . . ?
C04U C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C04U C18 H18A 109.5 . . ?
C04U C18 H18B 109.5 . . ?
C04U C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C33 H33A 109.4 . . ?
C6 C33 H33B 106.6 . . ?
C6 C33 H33C 112.3 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C40 H40A 108.8 . . ?
C26 C40 H40B 109.7 . . ?
C26 C40 H40C 110.0 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C04P C30 H30A 109.5 . . ?
C04P C30 H30B 109.5 . . ?
C04P C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C04T C05U H05A 109.5 . . ?
C04T C05U H05C 109.5 . . ?
C04T C05U H05D 109.5 . . ?
H05A C05U H05C 109.5 . . ?
H05A C05U H05D 109.5 . . ?
H05C C05U H05D 109.5 . . ?
C35 C15 H15A 109.5 . . ?
C35 C15 H15B 109.5 . . ?
C35 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C050 C05X H05E 109.5 . . ?
C050 C05X H05F 109.5 . . ?
C050 C05X H05G 109.5 . . ?
H05E C05X H05F 109.5 . . ?
H05E C05X H05G 109.5 . . ?
H05F C05X H05G 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C04T C062 H06A 109.5 . . ?
C04T C062 H06B 109.5 . . ?
C04T C062 H06C 109.5 . . ?
H06A C062 H06B 109.5 . . ?
H06A C062 H06C 109.5 . . ?
H06B C062 H06C 109.5 . . ?
C058 C065 H06D 109.5 . . ?
C058 C065 H06E 109.5 . . ?
C058 C065 H06F 109.5 . . ?
H06D C065 H06E 109.5 . . ?
H06D C065 H06F 109.5 . . ?
H06E C065 H06F 109.5 . . ?
C05D C24 H24A 109.5 . . ?
C05D C24 H24B 109.5 . . ?
C05D C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C058 C068 H06G 109.5 . . ?
C058 C068 H06H 109.5 . . ?
C058 C068 H06I 109.5 . . ?
H06G C068 H06H 109.5 . . ?
H06G C068 H06I 109.5 . . ?
H06H C068 H06I 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C35 C14 H14A 109.5 . . ?
C35 C14 H14B 109.5 . . ?
C35 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C058 C06E H06J 109.5 . . ?
C058 C06E H06K 109.5 . . ?
C058 C06E H06L 109.5 . . ?
H06J C06E H06K 109.5 . . ?
H06J C06E H06L 109.5 . . ?
H06K C06E H06L 109.5 . . ?
C9 C28 H28A 109.5 . . ?
C9 C28 H28B 109.5 . . ?
C9 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C04P C31 H31A 109.5 . . ?
C04P C31 H31B 109.5 . . ?
C04P C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C050 C25 H25A 109.5 . . ?
C050 C25 H25B 109.5 . . ?
C050 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C34 H34A 108.7 . . ?
C6 C34 H34B 110.3 . . ?
C6 C34 H34C 109.6 . . ?
H34A C34 H34B 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.4 . . ?
C35 C13 H13A 109.5 . . ?
C35 C13 H13B 109.5 . . ?
C35 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C04U C16 H16A 109.5 . . ?
C04U C16 H16B 109.5 . . ?
C04U C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C05D C22 H22A 109.5 . . ?
C05D C22 H22B 109.5 . . ?
C05D C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C055 C12 H12A 109.5 . . ?
C055 C12 H12B 109.5 . . ?
C055 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C20 C44 H44A 109.5 . . ?
C20 C44 H44B 109.5 . . ?
C20 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C05D C23 H23A 109.5 . . ?
C05D C23 H23B 109.5 . . ?
C05D C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C05D C22A H22D 109.5 . . ?
C05D C22A H22E 109.5 . . ?
C05D C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C05D C24A H24D 109.5 . . ?
C05D C24A H24E 109.5 . . ?
C05D C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C05D C23A H23D 109.5 . . ?
C05D C23A H23E 109.5 . . ?
C05D C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C02D O6A Ti08 146.5(12) . . ?
C02V O1A Ti07 144.4(10) . . ?
C35 C5 H5A 109.5 . . ?
C35 C5 H5B 109.5 . . ?
C35 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C35 C15A H15D 109.5 . . ?
C35 C15A H15E 109.5 . . ?
C35 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C35 C27 H27A 138.1 . . ?
C35 C27 H27B 90.8 . . ?
C35 C27 H27C 96.8 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.4 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 111.7 . . ?
C37 C36 H36C 106.7 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 107.4 . . ?
C37 C38 H38B 110.3 . . ?
C37 C38 H38C 110.8 . . ?
H38A C38 H38B 109.6 . . ?
H38A C38 H38C 109.4 . . ?
H38B C38 H38C 109.3 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
N44 C43 C45 173.1(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti01 Ti06 O00W C01M 118.5(4) . . . . ?
Ti01 Ti06 O010 C057 83.2(5) . . . . ?
Ti01 O00C C015 O00C -175.65(17) . . . 2_655 ?
Ti01 O00C C015 C014 4.34(17) . . . . ?
Ti01 O00I C014 O00I 177.04(18) 2_655 . . 2_655 ?
Ti01 O00I C014 C015 -2.96(18) 2_655 . . . ?
Ti01 O00J C026 C01Z -101.1(4) . . . . ?
Ti01 O00J C026 C02F 78.8(4) . . . . ?
Ti01 O00P C01E C01Q 63.0(5) . . . . ?
Ti01 O00P C01E C02B -119.0(4) . . . . ?
Ti01 O00V C01R C02O 81.1(5) . . . . ?
Ti01 O00V C01R C02U -98.1(4) . . . . ?
Ti02 Ti08 O6 C02D 112.1(8) . . . . ?
Ti02 Ti08 O6A C02D -41.0(19) . . . . ?
Ti02 O009 C00Z O009 179.47(18) 2_655 . . 2_655 ?
Ti02 O009 C00Z C019 -0.53(18) 2_655 . . . ?
Ti02 O00E C019 O00E -177.33(17) . . . 2_655 ?
Ti02 O00E C019 C00Z 2.66(17) . . . . ?
Ti02 O00L C01C C01N -113.4(3) . . . . ?
Ti02 O00L C01C C028 67.6(5) . . . . ?
Ti02 O00N C02R C01P -107.9(4) . . . . ?
Ti02 O00N C02R C025 71.3(5) . . . . ?
Ti02 O00X C02Y C030 80.0(5) . . . . ?
Ti02 O00X C02Y C03I -96.2(5) . . . . ?
Ti03 Ti05 O00Y C02P 119.3(4) . . . . ?
Ti03 Ti05 O017 C05B 84.3(5) . . . . ?
Ti03 O00A C011 O00B 179.6(3) . . . . ?
Ti03 O00A C011 C016 0.2(4) . . . . ?
Ti03 O00F C016 O00G -176.5(3) . . . . ?
Ti03 O00F C016 C011 4.3(4) . . . . ?
Ti03 O00K C01L C01F -121.2(4) . . . . ?
Ti03 O00K C01L C02G 61.8(5) . . . . ?
Ti03 O00M C01W C01O -101.5(4) . . . . ?
Ti03 O00M C01W C02A 78.3(5) . . . . ?
Ti03 O00Q C01B C01D 78.5(5) . . . . ?
Ti03 O00Q C01B C03C -98.5(4) . . . . ?
Ti04 Ti07 O1 C02V 113.2(6) . . . . ?
Ti04 Ti07 O1A C02V -44.3(15) . . . . ?
Ti04 O00B C011 O00A -179.0(3) . . . . ?
Ti04 O00B C011 C016 0.3(4) . . . . ?
Ti04 O00G C016 O00F -176.8(3) . . . . ?
Ti04 O00G C016 C011 2.4(4) . . . . ?
Ti04 O00S C01U C01S 81.9(5) . . . . ?
Ti04 O00S C01U C036 -98.0(5) . . . . ?
Ti04 O00T C01I C01A -111.1(4) . . . . ?
Ti04 O00T C01I C022 69.5(5) . . . . ?
Ti04 O00U C01X C01T 69.5(5) . . . . ?
Ti04 O00U C01X C037 -109.6(4) . . . . ?
Ti05 Ti03 O00D Ti08 152.2(4) . . . . ?
Ti05 Ti03 O00K C01L 96.5(3) . . . . ?
Ti05 Ti03 O00Q C01B 118.4(3) . . . . ?
Ti05 Ti08 O6 C02D -162.7(5) . . . . ?
Ti05 Ti08 O6A C02D 95.0(10) . . . . ?
Ti05 O00M C01W C01O 79.9(4) . . . . ?
Ti05 O00M C01W C02A -100.3(4) . . . . ?
Ti05 O00Y C02P C02Q -84.4(5) . . . . ?
Ti05 O00Y C02P C033 97.9(5) . . . . ?
Ti05 O012 C056 O046 -178.5(5) . . . . ?
Ti05 O012 C056 C05B 1.8(7) . . . . ?
Ti05 O017 C05B C056 -14.3(7) . . . . ?
Ti06 Ti01 O00P C01E 88.8(4) . . . . ?
Ti06 Ti01 O00R Ti07 148.7(3) . . . . ?
Ti06 Ti01 O00V C01R 120.9(3) . . . . ?
Ti06 Ti07 O1 C02V -161.7(4) . . . . ?
Ti06 Ti07 O1A C02V 90.0(11) . . . . ?
Ti06 O00J C026 C01Z 80.0(4) . . . . ?
Ti06 O00J C026 C02F -100.1(4) . . . . ?
Ti06 O00W C01M C01Y -85.5(5) . . . . ?
Ti06 O00W C01M C02S 98.6(5) . . . . ?
Ti06 O010 C057 C059 -13.9(8) . . . . ?
Ti06 O013 C059 O04N -178.5(5) . . . . ?
Ti06 O013 C059 C057 0.4(8) . . . . ?
Ti07 Ti04 O00H Ti06 142.0(4) . . . . ?
Ti07 Ti04 O00S C01U 122.6(3) . . . . ?
Ti07 Ti04 O00U C01X 88.1(3) . . . . ?
Ti07 Ti06 O00W C01M -166.6(4) . . . . ?
Ti07 Ti06 O010 C057 -35.0(5) . . . . ?
Ti07 O00T C01I C01A 77.1(4) . . . . ?
Ti07 O00T C01I C022 -102.3(4) . . . . ?
Ti07 O1 C02V C01G -86.1(7) . . . . ?
Ti07 O1 C02V C03H 108.9(6) . . . . ?
Ti08 Ti02 O00L C01C 94.4(3) . . . . ?
Ti08 Ti02 O00O Ti05 139.2(3) . . . . ?
Ti08 Ti02 O00X C02Y 118.5(3) . . . . ?
Ti08 Ti05 O00Y C02P -166.2(4) . . . . ?
Ti08 Ti05 O017 C05B -36.5(5) . . . . ?
Ti08 O00N C02R C01P 78.0(4) . . . . ?
Ti08 O00N C02R C025 -102.9(4) . . . . ?
O009 Ti02 O00L C01C -112.3(3) 2_655 . . . ?
O009 Ti02 O00O Ti05 162.6(2) 2_655 . . . ?
O009 Ti02 O00O Ti08 23.3(4) 2_655 . . . ?
O009 Ti02 O00X C02Y -0.7(4) 2_655 . . . ?
O009 C00Z C019 O00E -1.49(17) . . . 2_655 ?
O009 C00Z C019 O00E 178.50(17) 2_655 . . 2_655 ?
O009 C00Z C019 O00E -1.49(17) 2_655 . . . ?
O009 C00Z C019 O00E 178.52(17) . . . . ?
O00A Ti03 O00D Ti05 34.5(3) . . . . ?
O00A Ti03 O00D Ti08 -173.3(2) . . . . ?
O00A Ti03 O00K C01L -108.3(3) . . . . ?
O00A Ti03 O00Q C01B -0.9(3) . . . . ?
O00A C011 C016 O00F -3.1(4) . . . . ?
O00A C011 C016 O00G 177.6(3) . . . . ?
O00B Ti04 O00H Ti06 166.7(2) . . . . ?
O00B Ti04 O00H Ti07 24.7(4) . . . . ?
O00B Ti04 O00S C01U 2.5(4) . . . . ?
O00B Ti04 O00U C01X -118.1(3) . . . . ?
O00B C011 C016 O00F 177.4(3) . . . . ?
O00B C011 C016 O00G -1.9(4) . . . . ?
O00C Ti01 O00P C01E 171.0(4) . . . . ?
O00C Ti01 O00R Ti06 88.11(12) . . . . ?
O00C Ti01 O00R Ti07 -123.2(3) . . . . ?
O00C Ti01 O00V C01R -6.8(7) . . . . ?
O00D Ti03 O00K C01L 88.9(3) . . . . ?
O00D Ti03 O00Q C01B 158.4(3) . . . . ?
O00D Ti05 O00Y C02P 152.7(4) . . . . ?
O00D Ti05 O017 C05B 17.7(8) . . . . ?
O00D Ti08 O6 C02D -127.3(7) . . . . ?
O00D Ti08 O6A C02D 106.5(14) . . . . ?
O00E Ti02 O00L C01C 170.8(3) . . . . ?
O00E Ti02 O00O Ti05 -139.7(3) . . . . ?
O00E Ti02 O00O Ti08 81.08(12) . . . . ?
O00E Ti02 O00X C02Y -8.5(7) . . . . ?
O00F Ti03 O00D Ti05 86.83(12) . . . . ?
O00F Ti03 O00D Ti08 -120.9(3) . . . . ?
O00F Ti03 O00K C01L 175.4(3) . . . . ?
O00F Ti03 O00Q C01B -14.7(7) . . . . ?
O00G Ti04 O00H Ti06 -136.7(3) . . . . ?
O00G Ti04 O00H Ti07 81.27(12) . . . . ?
O00G Ti04 O00S C01U -3.7(7) . . . . ?
O00G Ti04 O00U C01X 165.1(3) . . . . ?
O00H Ti04 O00S C01U 163.7(3) . . . . ?
O00H Ti04 O00U C01X 75.0(3) . . . . ?
O00H Ti06 O00W C01M -128.8(4) . . . . ?
O00H Ti06 O010 C057 -70.5(5) . . . . ?
O00H Ti07 O1 C02V 150.9(5) . . . . ?
O00H Ti07 O1A C02V -0.1(18) . . . . ?
O00I Ti01 O00P C01E -112.3(4) 2_655 . . . ?
O00I Ti01 O00R Ti06 36.1(3) 2_655 . . . ?
O00I Ti01 O00R Ti07 -175.21(19) 2_655 . . . ?
O00I Ti01 O00V C01R -0.5(4) 2_655 . . . ?
O00I C014 C015 O00C -0.96(17) 2_655 . . . ?
O00I C014 C015 O00C -0.96(17) . . . 2_655 ?
O00I C014 C015 O00C 179.04(17) 2_655 . . 2_655 ?
O00I C014 C015 O00C 179.04(17) . . . . ?
O00J Ti01 O00R Ti06 -2.86(11) . . . . ?
O00J Ti01 O00R Ti07 145.9(3) . . . . ?
O00J Ti01 O00V C01R 83.9(4) . . . . ?
O00J Ti06 O00W C01M 78.7(4) . . . . ?
O00J Ti06 O010 C057 99.4(5) . . . . ?
O00J C026 C02F C03S 0.4(6) . . . . ?
O00J C026 C02F C03T 179.9(4) . . . . ?
O00K Ti03 O00D Ti05 172.31(12) . . . . ?
O00K Ti03 O00D Ti08 -35.5(3) . . . . ?
O00K Ti03 O00Q C01B -97.9(3) . . . . ?
O00K C01L C02G C01V 11.5(6) . . . . ?
O00K C01L C02G C02M -179.7(4) . . . . ?
O00L Ti02 O00O Ti05 -53.6(3) . . . . ?
O00L Ti02 O00O Ti08 167.15(12) . . . . ?
O00L Ti02 O00X C02Y -95.7(4) . . . . ?
O00L C01C C01N C02L -4.9(5) . . . . ?
O00L C01C C01N C03Y 179.0(4) . . . . ?
O00L C01C C028 C02J 8.7(6) . . . . ?
O00L C01C C028 C03Z -178.6(4) . . . . ?
O00M Ti03 O00D Ti05 -5.87(11) . . . . ?
O00M Ti03 O00D Ti08 146.4(3) . . . . ?
O00M Ti03 O00Q C01B 82.1(3) . . . . ?
O00M Ti05 O00Y C02P 79.2(4) . . . . ?
O00M Ti05 O017 C05B 99.3(5) . . . . ?
O00M C01W C02A C02N 179.2(4) . . . . ?
O00M C01W C02A C043 -5.5(6) . . . . ?
O00N Ti02 O00O Ti05 131.8(3) . . . . ?
O00N Ti02 O00O Ti08 -7.42(12) . . . . ?
O00N Ti02 O00X C02Y 81.6(4) . . . . ?
O00N Ti08 O6 C02D 72.8(8) . . . . ?
O00N Ti08 O6A C02D -68.5(16) . . . . ?
O00O Ti02 O00L C01C 81.0(3) . . . . ?
O00O Ti02 O00X C02Y 159.4(3) . . . . ?
O00O Ti05 O00Y C02P -128.8(4) . . . . ?
O00O Ti05 O017 C05B -70.9(5) . . . . ?
O00O Ti08 O6 C02D 149.2(7) . . . . ?
O00O Ti08 O6A C02D 2(2) . . . . ?
O00P Ti01 O00R Ti06 174.47(11) . . . . ?
O00P Ti01 O00R Ti07 -36.8(3) . . . . ?
O00P Ti01 O00V C01R -95.0(4) . . . . ?
O00P C01E C01Q C023 12.3(6) . . . . ?
O00P C01E C01Q C04B -179.6(4) . . . . ?
O00P C01E C02B C031 -7.0(6) . . . . ?
O00P C01E C02B C03V 177.5(4) . . . . ?
O00Q Ti03 O00D Ti05 -91.57(13) . . . . ?
O00Q Ti03 O00D Ti08 60.7(3) . . . . ?
O00Q Ti03 O00K C01L -18.0(3) . . . . ?
O00Q C01B C01D C01V -9.7(6) . . . . ?
O00Q C01B C01D C029 179.5(4) . . . . ?
O00Q C01B C03C C03J 179.3(4) . . . . ?
O00Q C01B C03C C043 5.2(6) . . . . ?
O00R Ti01 O00P C01E 83.2(4) . . . . ?
O00R Ti01 O00V C01R 160.3(3) . . . . ?
O00R Ti06 O00W C01M 153.0(4) . . . . ?
O00R Ti06 O010 C057 26.5(7) . . . . ?
O00R Ti07 O1 C02V -126.9(6) . . . . ?
O00R Ti07 O1A C02V 102.3(11) . . . . ?
O00S Ti04 O00H Ti06 46.2(3) . . . . ?
O00S Ti04 O00H Ti07 -95.80(13) . . . . ?
O00S Ti04 O00U C01X -28.4(3) . . . . ?
O00S C01U C036 C02T 4.6(6) . . . . ?
O00S C01U C036 C034 -179.1(4) . . . . ?
O00T Ti04 O00H Ti06 135.7(3) . . . . ?
O00T Ti04 O00H Ti07 -6.33(11) . . . . ?
O00T Ti04 O00S C01U 84.9(4) . . . . ?
O00T Ti07 O1 C02V 74.2(6) . . . . ?
O00T Ti07 O1A C02V -71.0(12) . . . . ?
O00T C01I C022 C02T 2.6(6) . . . . ?
O00T C01I C022 C032 -179.8(4) . . . . ?
O00U Ti04 O00H Ti06 -50.6(3) . . . . ?
O00U Ti04 O00H Ti07 167.43(12) . . . . ?
O00U Ti04 O00S C01U -91.7(4) . . . . ?
O00U C01X C037 C02W -9.0(6) . . . . ?
O00U C01X C037 C03Q 173.0(4) . . . . ?
O00V Ti01 O00P C01E -22.4(4) . . . . ?
O00V Ti01 O00R Ti06 -88.92(13) . . . . ?
O00V Ti01 O00R Ti07 59.8(3) . . . . ?
O00V C01R C02O C023 -12.9(6) . . . . ?
O00V C01R C02O C04H 177.3(4) . . . . ?
O00V C01R C02U C03S 8.0(6) . . . . ?
O00V C01R C02U C048 -178.4(4) . . . . ?
O00W Ti06 O010 C057 -167.3(5) . . . . ?
O00W C01M C01Y C02I 3.3(6) . . . . ?
O00W C01M C01Y C03L -177.7(4) . . . . ?
O00W C01M C02S C02W -4.3(6) . . . . ?
O00W C01M C02S C04A 177.7(4) . . . . ?
O00X Ti02 O00L C01C -23.3(3) . . . . ?
O00X Ti02 O00O Ti05 43.2(3) . . . . ?
O00X Ti02 O00O Ti08 -96.02(14) . . . . ?
O00X C02Y C030 C02J -10.6(7) . . . . ?
O00X C02Y C030 C041 -179.8(4) . . . . ?
O00X C02Y C03I C03M 4.0(6) . . . . ?
O00X C02Y C03I C044 -179.7(4) . . . . ?
O00Y Ti05 O017 C05B -168.0(5) . . . . ?
O00Y C02P C02Q C02C 3.1(6) . . . . ?
O00Y C02P C02Q C038 -176.2(4) . . . . ?
O00Y C02P C033 C02L -2.0(6) . . . . ?
O00Y C02P C033 C045 176.0(4) . . . . ?
O010 Ti06 O00W C01M -22.3(4) . . . . ?
O010 C057 C059 O013 7.3(9) . . . . ?
O010 C057 C059 O04N -173.8(7) . . . . ?
O012 Ti05 O00Y C02P -23.1(8) . . . . ?
O012 Ti05 O017 C05B 12.6(5) . . . . ?
O012 C056 C05B O017 6.9(8) . . . . ?
O013 Ti06 O00W C01M -26.5(8) . . . . ?
O013 Ti06 O010 C057 11.7(5) . . . . ?
O017 Ti05 O00Y C02P -25.3(4) . . . . ?
C018 C01A C01I O00T 1.1(5) . . . . ?
C018 C01A C01I C022 -179.5(4) . . . . ?
C018 C01A C01J C03E 179.4(4) . . . . ?
C018 C01G C02E C02K -178.1(4) . . . . ?
C018 C01G C02V O1 10.2(6) . . . . ?
C018 C01G C02V C03H 175.1(4) . . . . ?
C018 C01G C02V O1A -35.8(9) . . . . ?
C01A C018 C01G C02E -97.7(4) . . . . ?
C01A C018 C01G C02V 84.5(5) . . . . ?
C01A C01I C022 C02T -176.8(4) . . . . ?
C01A C01I C022 C032 0.8(6) . . . . ?
C01A C01J C03E C032 -0.4(6) . . . . ?
C01A C01J C03E C04D -179.9(4) . . . . ?
C01B C01D C01V C02G 57.5(5) . . . . ?
C01B C01D C029 C03K 2.9(7) . . . . ?
C01B C03C C03J C03K -0.3(7) . . . . ?
C01B C03C C043 C02A 90.0(5) . . . . ?
C01C C01N C02L C033 145.7(4) . . . . ?
C01C C01N C03Y C047 0.7(7) . . . . ?
C01C C028 C02J C030 -98.4(5) . . . . ?
C01C C028 C03Z C047 -1.9(7) . . . . ?
C01D C01B C03C C03J 2.5(6) . . . . ?
C01D C01B C03C C043 -171.7(4) . . . . ?
C01D C01V C02G C01L -100.1(5) . . . . ?
C01D C01V C02G C02M 91.3(5) . . . . ?
C01D C029 C03K C03J -0.9(8) . . . . ?
C01D C029 C03K C35 176.6(5) . . . . ?
C01E C01Q C023 C02O -97.7(5) . . . . ?
C01E C01Q C04B C04O -0.3(8) . . . . ?
C01E C02B C031 C03H 142.8(4) . . . . ?
C01E C02B C03V C04O 4.4(8) . . . . ?
C01F C01H C035 C02M 1.7(7) . . . . ?
C01F C01H C035 C9 177.7(5) . . . . ?
C01F C01L C02G C01V -165.5(4) . . . . ?
C01F C01L C02G C02M 3.3(6) . . . . ?
C01F C027 C03A C02D -96.6(5) . . . . ?
C01F C027 C03A C03U 90.8(5) . . . . ?
C01G C018 C01A C01I -103.4(4) . . . . ?
C01G C018 C01A C01J 79.0(5) . . . . ?
C01G C02E C02K C02X 3.3(7) . . . . ?
C01G C02E C02K C04P -176.3(5) . . . . ?
C01G C02V C03H C02X 2.5(7) . . . . ?
C01G C02V C03H C031 -174.7(4) . . . . ?
C01G C02V O1A Ti07 76.3(14) . . . . ?
C01H C01F C01L O00K 177.9(4) . . . . ?
C01H C01F C01L C02G -5.1(6) . . . . ?
C01H C01F C027 C03A -44.9(6) . . . . ?
C01H C035 C9 C28 155.7(7) . . . . ?
C01H C035 C9 C7 35.1(10) . . . . ?
C01H C035 C9 C8 -84.2(9) . . . . ?
C01I C01A C01J C03E 1.7(6) . . . . ?
C01I C022 C02T C036 -94.3(5) . . . . ?
C01I C022 C032 C03E 0.6(7) . . . . ?
C01J C01A C01I O00T 178.7(3) . . . . ?
C01J C01A C01I C022 -1.9(6) . . . . ?
C01J C03E C04D C04E -124.1(5) . . . . ?
C01J C03E C04D C04F -3.9(7) . . . . ?
C01J C03E C04D C04Y 116.9(5) . . . . ?
O1 C02V C03H C02X 166.9(5) . . . . ?
O1 C02V C03H C031 -10.3(7) . . . . ?
C01L C01F C01H C035 2.6(7) . . . . ?
C01L C01F C027 C03A 141.7(4) . . . . ?
C01L C02G C02M C035 1.2(7) . . . . ?
C01M C01Y C02I C01Z 90.0(5) . . . . ?
C01M C01Y C03L C04G 0.8(7) . . . . ?
C01M C02S C02W C037 -96.5(5) . . . . ?
C01M C02S C04A C04G -0.8(7) . . . . ?
C01N C01C C028 C02J -170.1(4) . . . . ?
C01N C01C C028 C03Z 2.6(6) . . . . ?
C01N C02L C033 C02P -102.3(5) . . . . ?
C01N C02L C033 C045 79.8(5) . . . . ?
C01N C03Y C047 C03Z -0.1(8) . . . . ?
C01N C03Y C047 C6 171.0(6) . . . . ?
C01O C01W C02A C02N -1.0(6) . . . . ?
C01O C01W C02A C043 174.3(4) . . . . ?
C01O C02C C02Q C02P 88.9(5) . . . . ?
C01O C02C C02Q C038 -91.9(5) . . . . ?
C01O C02H C042 C02N -0.2(7) . . . . ?
C01O C02H C042 C04U -178.1(5) . . . . ?
C01P C021 C024 C02D 83.4(5) . . . . ?
C01P C021 C024 C03D -100.4(5) . . . . ?
C01P C03F C049 C03X 1.6(7) . . . . ?
C01P C03F C049 C04T 179.5(5) . . . . ?
C01Q C01E C02B C031 171.0(4) . . . . ?
C01Q C01E C02B C03V -4.5(6) . . . . ?
C01Q C023 C02O C01R 58.2(6) . . . . ?
C01Q C023 C02O C04H -132.2(4) . . . . ?
C01Q C04B C04O C03V 0.1(10) . . . . ?
C01Q C04B C04O C20 -179.4(7) . . . . ?
C01R C02O C04H C04K 1.6(7) . . . . ?
C01R C02U C03S C02F 85.8(5) . . . . ?
C01R C02U C048 C04K 0.5(8) . . . . ?
C01S C01U C036 C02T -175.3(4) . . . . ?
C01S C01U C036 C034 0.9(7) . . . . ?
C01S C020 C03P C034 0.2(7) . . . . ?
C01S C020 C03P C26 177.5(5) . . . . ?
C01T C01X C037 C02W 171.9(4) . . . . ?
C01T C01X C037 C03Q -6.1(7) . . . . ?
C01T C039 C03N C03Q -2.7(7) . . . . ?
C01T C039 C03N C03R -179.3(4) . . . . ?
C01U C01S C020 C03P 0.7(7) . . . . ?
C01U C01S C02Z C01T 53.7(6) . . . . ?
C01V C01D C029 C03K -168.1(4) . . . . ?
C01V C02G C02M C035 170.2(5) . . . . ?
C01W C01O C02C C02Q -99.5(4) . . . . ?
C01W C01O C02H C042 0.5(6) . . . . ?
C01W C02A C02N C042 1.3(7) . . . . ?
C01W C02A C043 C03C -90.4(5) . . . . ?
C01X C01T C02Z C01S -99.0(5) . . . . ?
C01X C01T C039 C03N -1.0(7) . . . . ?
C01X C037 C03Q C03N 2.2(7) . . . . ?
C01Y C01M C02S C02W 179.9(4) . . . . ?
C01Y C01M C02S C04A 1.8(6) . . . . ?
C01Y C03L C04G C04A 0.2(8) . . . . ?
C01Y C03L C04G C05D -179.4(5) . . . . ?
C01Z C026 C02F C03S -179.7(4) . . . . ?
C01Z C026 C02F C03T -0.3(6) . . . . ?
C01Z C03W C04C C03T -1.3(8) . . . . ?
C01Z C03W C04C C050 179.8(5) . . . . ?
C020 C01S C01U O00S 178.8(4) . . . . ?
C020 C01S C01U C036 -1.2(7) . . . . ?
C020 C01S C02Z C01T -136.9(4) . . . . ?
C020 C03P C26 C42 -118.7(6) . . . . ?
C020 C03P C26 C41 119.5(6) . . . . ?
C020 C03P C26 C40 0.4(9) . . . . ?
C021 C01P C02R O00N -1.5(6) . . . . ?
C021 C01P C02R C025 179.4(4) . . . . ?
C021 C01P C03F C049 -179.7(4) . . . . ?
C021 C024 C02D C03A 174.1(4) . . . . ?
C021 C024 C02D O6 12.2(7) . . . . ?
C021 C024 C02D O6A -32.2(12) . . . . ?
C021 C024 C03D C04J -176.3(5) . . . . ?
C022 C02T C036 C01U 88.5(5) . . . . ?
C022 C02T C036 C034 -87.5(5) . . . . ?
C022 C032 C03E C01J -0.8(7) . . . . ?
C022 C032 C03E C04D 178.7(4) . . . . ?
C023 C01Q C04B C04O 168.1(6) . . . . ?
C023 C02O C04H C04K -168.4(5) . . . . ?
C024 C02D C03A C027 -170.8(4) . . . . ?
C024 C02D C03A C03U 2.0(7) . . . . ?
C024 C02D O6 Ti08 -86.3(9) . . . . ?
C024 C02D O6A Ti08 70.9(19) . . . . ?
C024 C03D C04J C03U 2.2(8) . . . . ?
C024 C03D C04J C055 -176.9(6) . . . . ?
C025 C03X C049 C03F -2.6(8) . . . . ?
C025 C03X C049 C04T 179.4(5) . . . . ?
C026 C01Z C02I C01Y -97.7(5) . . . . ?
C026 C01Z C03W C04C 2.1(7) . . . . ?
C026 C02F C03S C02U -94.6(5) . . . . ?
C026 C02F C03T C04C 1.1(7) . . . . ?
C027 C01F C01H C035 -170.9(4) . . . . ?
C027 C01F C01L O00K -8.5(5) . . . . ?
C027 C01F C01L C02G 168.5(4) . . . . ?
C027 C03A C03U C04J 173.0(5) . . . . ?
C028 C01C C01N C02L 174.0(4) . . . . ?
C028 C01C C01N C03Y -2.1(6) . . . . ?
C028 C02J C030 C02Y 56.8(6) . . . . ?
C028 C02J C030 C041 -134.3(5) . . . . ?
C028 C03Z C047 C03Y 0.7(8) . . . . ?
C028 C03Z C047 C6 -170.7(6) . . . . ?
C029 C01D C01V C02G -132.1(4) . . . . ?
C029 C03K C35 C15 -179.6(7) . . . . ?
C029 C03K C35 C14 75.8(9) . . . . ?
C029 C03K C35 C13 -51.9(11) . . . . ?
C029 C03K C35 C5 142.0(11) . . . . ?
C029 C03K C35 C15A -123.4(9) . . . . ?
C029 C03K C35 C27 -21.2(15) . . . . ?
C02A C02N C042 C02H -0.7(7) . . . . ?
C02A C02N C042 C04U 177.2(5) . . . . ?
C02B C01E C01Q C023 -165.7(4) . . . . ?
C02B C01E C01Q C04B 2.5(7) . . . . ?
C02B C031 C03H C02V -95.0(5) . . . . ?
C02B C031 C03H C02X 88.0(5) . . . . ?
C02B C03V C04O C04B -2.2(10) . . . . ?
C02B C03V C04O C20 177.3(6) . . . . ?
C02C C01O C01W O00M 2.3(5) . . . . ?
C02C C01O C01W C02A -177.5(4) . . . . ?
C02C C01O C02H C042 178.2(4) . . . . ?
C02C C02Q C038 C040 179.6(5) . . . . ?
C02D C024 C03D C04J 0.1(7) . . . . ?
C02D C03A C03U C04J 0.5(7) . . . . ?
C02E C01G C02V O1 -167.8(5) . . . . ?
C02E C01G C02V C03H -2.8(6) . . . . ?
C02E C01G C02V O1A 146.2(8) . . . . ?
C02E C02K C02X C03H -3.6(7) . . . . ?
C02E C02K C04P C32 131.3(7) . . . . ?
C02E C02K C04P C30 1.0(10) . . . . ?
C02E C02K C04P C31 -117.5(6) . . . . ?
C02F C03T C04C C03W -0.3(8) . . . . ?
C02F C03T C04C C050 178.6(5) . . . . ?
C02G C02M C035 C01H -3.6(8) . . . . ?
C02G C02M C035 C9 -179.6(6) . . . . ?
C02H C01O C01W O00M 179.9(3) . . . . ?
C02H C01O C01W C02A 0.1(6) . . . . ?
C02H C01O C02C C02Q 82.9(5) . . . . ?
C02H C042 C04U C17 4.1(9) . . . . ?
C02H C042 C04U C18 -121.3(7) . . . . ?
C02H C042 C04U C16 115.1(8) . . . . ?
C02I C01Y C03L C04G 179.7(5) . . . . ?
C02I C01Z C026 O00J 1.0(6) . . . . ?
C02I C01Z C026 C02F -178.9(4) . . . . ?
C02I C01Z C03W C04C 179.8(4) . . . . ?
C02J C028 C03Z C047 170.9(5) . . . . ?
C02J C030 C041 C04S -168.9(6) . . . . ?
C02K C02X C03H C02V 0.8(7) . . . . ?
C02K C02X C03H C031 177.9(4) . . . . ?
C02L C01N C03Y C047 -175.2(5) . . . . ?
C02L C033 C045 C040 179.5(5) . . . . ?
C02M C035 C9 C28 -28.5(10) . . . . ?
C02M C035 C9 C7 -149.1(7) . . . . ?
C02M C035 C9 C8 91.6(9) . . . . ?
C02N C02A C043 C03C 84.9(5) . . . . ?
C02N C042 C04U C17 -173.7(6) . . . . ?
C02N C042 C04U C18 60.9(8) . . . . ?
C02N C042 C04U C16 -62.7(9) . . . . ?
C02O C01R C02U C03S -171.2(4) . . . . ?
C02O C01R C02U C048 2.5(6) . . . . ?
C02O C04H C04K C048 1.2(8) . . . . ?
C02O C04H C04K C37 174.0(6) . . . . ?
C02P C02Q C038 C040 -1.2(8) . . . . ?
C02P C033 C045 C040 1.5(7) . . . . ?
C02Q C02P C033 C02L -179.7(4) . . . . ?
C02Q C02P C033 C045 -1.7(7) . . . . ?
C02Q C038 C040 C045 0.9(8) . . . . ?
C02Q C038 C040 C2 178.5(6) . . . . ?
C02R C01P C021 C024 -101.0(4) . . . . ?
C02R C01P C03F C049 -0.4(7) . . . . ?
C02R C025 C03M C03I -96.9(5) . . . . ?
C02R C025 C03X C049 2.2(7) . . . . ?
C02S C01M C01Y C02I 179.2(4) . . . . ?
C02S C01M C01Y C03L -1.9(7) . . . . ?
C02S C02W C037 C01X 149.8(4) . . . . ?
C02S C02W C037 C03Q -32.3(6) . . . . ?
C02S C04A C04G C03L -0.2(8) . . . . ?
C02S C04A C04G C05D 179.4(5) . . . . ?
C02T C022 C032 C03E 178.3(4) . . . . ?
C02U C01R C02O C023 166.2(4) . . . . ?
C02U C01R C02O C04H -3.5(6) . . . . ?
C02U C048 C04K C04H -2.3(9) . . . . ?
C02U C048 C04K C37 -174.8(7) . . . . ?
C02V C01G C02E C02K -0.2(7) . . . . ?
C02W C02S C04A C04G -178.8(5) . . . . ?
C02W C037 C03Q C03N -175.7(4) . . . . ?
C02X C02K C04P C32 -48.3(9) . . . . ?
C02X C02K C04P C30 -178.6(7) . . . . ?
C02X C02K C04P C31 62.9(7) . . . . ?
C02Y C030 C041 C04S 0.5(9) . . . . ?
C02Y C03I C03M C025 90.7(5) . . . . ?
C02Y C03I C044 C04S -1.4(9) . . . . ?
C02Z C01S C01U O00S -11.5(6) . . . . ?
C02Z C01S C01U C036 168.5(4) . . . . ?
C02Z C01S C020 C03P -169.2(5) . . . . ?
C02Z C01T C01X O00U 12.1(6) . . . . ?
C02Z C01T C01X C037 -168.9(4) . . . . ?
C02Z C01T C039 C03N 173.3(4) . . . . ?
C030 C02Y C03I C03M -172.1(4) . . . . ?
C030 C02Y C03I C044 4.1(7) . . . . ?
C030 C041 C04S C044 2.0(10) . . . . ?
C030 C041 C04S C058 177.5(7) . . . . ?
C031 C02B C03V C04O -171.0(5) . . . . ?
C032 C022 C02T C036 88.1(5) . . . . ?
C032 C03E C04D C04E 56.5(7) . . . . ?
C032 C03E C04D C04F 176.6(5) . . . . ?
C032 C03E C04D C04Y -62.6(6) . . . . ?
C033 C02P C02Q C02C -179.2(4) . . . . ?
C033 C02P C02Q C038 1.5(7) . . . . ?
C034 C03P C26 C42 58.5(8) . . . . ?
C034 C03P C26 C41 -63.3(7) . . . . ?
C034 C03P C26 C40 177.6(6) . . . . ?
C036 C034 C03P C020 -0.5(8) . . . . ?
C036 C034 C03P C26 -177.9(5) . . . . ?
C038 C040 C045 C033 -1.2(8) . . . . ?
C038 C040 C2 C4 138.0(7) . . . . ?
C038 C040 C2 C3 -109.8(7) . . . . ?
C038 C040 C2 C1 2.1(11) . . . . ?
C039 C01T C01X O00U -173.6(4) . . . . ?
C039 C01T C01X C037 5.5(6) . . . . ?
C039 C01T C02Z C01S 86.8(5) . . . . ?
C039 C03N C03Q C037 2.0(7) . . . . ?
C039 C03N C03R C04I 177.7(5) . . . . ?
C039 C03N C03R C04M -63.3(6) . . . . ?
C039 C03N C03R C04R 56.0(6) . . . . ?
C03A C02D O6 Ti08 111.5(6) . . . . ?
C03A C02D O6A Ti08 -133.3(12) . . . . ?
C03A C03U C04J C03D -2.5(8) . . . . ?
C03A C03U C04J C055 176.6(6) . . . . ?
O6 C02D C03A C027 -9.6(8) . . . . ?
O6 C02D C03A C03U 163.2(6) . . . . ?
C03C C01B C01D C01V 167.2(4) . . . . ?
C03C C01B C01D C029 -3.7(6) . . . . ?
C03C C03J C03K C029 -0.5(7) . . . . ?
C03C C03J C03K C35 -177.9(5) . . . . ?
C03D C024 C02D C03A -2.3(7) . . . . ?
C03D C024 C02D O6 -164.2(6) . . . . ?
C03D C024 C02D O6A 151.5(11) . . . . ?
C03D C04J C055 C10 -46.3(10) . . . . ?
C03D C04J C055 C11 -177.7(6) . . . . ?
C03D C04J C055 C12 66.0(8) . . . . ?
C03F C01P C021 C024 78.3(5) . . . . ?
C03F C01P C02R O00N 179.1(4) . . . . ?
C03F C01P C02R C025 0.0(6) . . . . ?
C03F C049 C04T C04V -1.2(9) . . . . ?
C03F C049 C04T C05U -123.4(7) . . . . ?
C03F C049 C04T C062 117.2(7) . . . . ?
O2 Ti08 O6 C02D -24.2(8) . . . . ?
O2 Ti08 O6A C02D -160.2(15) . . . . ?
C03H C02V O1A Ti07 -132.2(10) . . . . ?
C03I C02Y C030 C02J 165.5(4) . . . . ?
C03I C02Y C030 C041 -3.6(7) . . . . ?
C03I C044 C04S C041 -1.5(10) . . . . ?
C03I C044 C04S C058 -177.0(7) . . . . ?
C03J C03C C043 C02A -83.9(5) . . . . ?
C03J C03K C35 C15 -2.3(10) . . . . ?
C03J C03K C35 C14 -106.9(8) . . . . ?
C03J C03K C35 C13 125.4(10) . . . . ?
C03J C03K C35 C5 -40.6(12) . . . . ?
C03J C03K C35 C15A 54.0(10) . . . . ?
C03J C03K C35 C27 156.1(13) . . . . ?
C03L C01Y C02I C01Z -88.9(5) . . . . ?
C03L C04G C05D C24 -12.1(12) . . . . ?
C03L C04G C05D C22 124.8(11) . . . . ?
C03L C04G C05D C23 -118.7(10) . . . . ?
C03L C04G C05D C22A 71.4(10) . . . . ?
C03L C04G C05D C24A -52.6(14) . . . . ?
C03L C04G C05D C23A 172.0(10) . . . . ?
C03M C025 C02R O00N 3.4(6) . . . . ?
C03M C025 C02R C01P -177.5(4) . . . . ?
C03M C025 C03X C049 179.0(5) . . . . ?
C03M C03I C044 C04S 174.6(6) . . . . ?
O3 Ti07 O1 C02V -22.5(7) . . . . ?
O3 Ti07 O1A C02V -162.8(12) . . . . ?
C03P C034 C036 C01U 0.0(7) . . . . ?
C03P C034 C036 C02T 176.1(4) . . . . ?
C03Q C03N C03R C04I 1.2(8) . . . . ?
C03Q C03N C03R C04M 120.3(5) . . . . ?
C03Q C03N C03R C04R -120.4(5) . . . . ?
C03R C03N C03Q C037 178.6(5) . . . . ?
C03S C02F C03T C04C -179.4(4) . . . . ?
C03S C02U C048 C04K 174.2(5) . . . . ?
C03T C02F C03S C02U 85.9(5) . . . . ?
C03T C04C C050 C04Z 176.1(6) . . . . ?
C03T C04C C050 C05X -70.8(7) . . . . ?
C03T C04C C050 C25 52.1(11) . . . . ?
C03U C04J C055 C10 134.6(7) . . . . ?
C03U C04J C055 C11 3.2(10) . . . . ?
C03U C04J C055 C12 -113.1(8) . . . . ?
C03V C02B C031 C03H -41.8(6) . . . . ?
C03V C04O C20 C21 -5.6(13) . . . . ?
C03V C04O C20 C19 133.4(9) . . . . ?
C03V C04O C20 C44 -115.8(8) . . . . ?
C03W C01Z C026 O00J 178.6(4) . . . . ?
C03W C01Z C026 C02F -1.3(6) . . . . ?
C03W C01Z C02I C01Y 84.7(5) . . . . ?
C03W C04C C050 C04Z -5.0(9) . . . . ?
C03W C04C C050 C05X 108.1(7) . . . . ?
C03W C04C C050 C25 -129.0(9) . . . . ?
C03X C025 C02R O00N 180.0(4) . . . . ?
C03X C025 C02R C01P -0.9(6) . . . . ?
C03X C025 C03M C03I 86.5(5) . . . . ?
C03X C049 C04T C04V 176.7(6) . . . . ?
C03X C049 C04T C05U 54.5(8) . . . . ?
C03X C049 C04T C062 -64.9(8) . . . . ?
C03Y C01N C02L C033 -38.4(6) . . . . ?
C03Y C047 C6 C29 -4.4(11) . . . . ?
C03Y C047 C6 C33 144.4(7) . . . . ?
C03Y C047 C6 C34 -115.8(8) . . . . ?
C03Z C028 C02J C030 89.3(5) . . . . ?
C03Z C047 C6 C29 166.3(7) . . . . ?
C03Z C047 C6 C33 -44.8(10) . . . . ?
C03Z C047 C6 C34 55.0(8) . . . . ?
C041 C04S C058 C065 -132.4(8) . . . . ?
C041 C04S C058 C068 -5.6(12) . . . . ?
C041 C04S C058 C06E 114.4(9) . . . . ?
C043 C02A C02N C042 -174.2(4) . . . . ?
C043 C03C C03J C03K 173.8(4) . . . . ?
C044 C03I C03M C025 -85.3(6) . . . . ?
C044 C04S C058 C065 42.9(12) . . . . ?
C044 C04S C058 C068 169.8(9) . . . . ?
C044 C04S C058 C06E -70.3(9) . . . . ?
C045 C040 C2 C4 -44.5(10) . . . . ?
C045 C040 C2 C3 67.8(9) . . . . ?
C045 C040 C2 C1 179.6(8) . . . . ?
O046 C056 C05B O017 -172.7(6) . . . . ?
C048 C02U C03S C02F -87.7(5) . . . . ?
C048 C04K C37 C36 159.8(8) . . . . ?
C048 C04K C37 C38 48.3(12) . . . . ?
C048 C04K C37 C39 -71.9(12) . . . . ?
C04A C02S C02W C037 81.5(5) . . . . ?
C04A C04G C05D C24 168.3(9) . . . . ?
C04A C04G C05D C22 -54.8(13) . . . . ?
C04A C04G C05D C23 61.8(10) . . . . ?
C04A C04G C05D C22A -108.2(10) . . . . ?
C04A C04G C05D C24A 127.8(12) . . . . ?
C04A C04G C05D C23A -7.6(12) . . . . ?
C04B C01Q C023 C02O 94.3(6) . . . . ?
C04B C04O C20 C21 173.9(9) . . . . ?
C04B C04O C20 C19 -47.1(12) . . . . ?
C04B C04O C20 C44 63.7(10) . . . . ?
C04H C04K C37 C36 -12.8(13) . . . . ?
C04H C04K C37 C38 -124.3(8) . . . . ?
C04H C04K C37 C39 115.5(10) . . . . ?
C04P C02K C02X C03H 176.0(5) . . . . ?
C2 C040 C045 C033 -178.8(6) . . . . ?
O6A C02D C03A C027 33.7(11) . . . . ?
O6A C02D C03A C03U -153.5(10) . . . . ?
O1A C02V C03H C02X -148.7(8) . . . . ?
O1A C02V C03H C031 34.1(9) . . . . ?
O4 Ti08 O6A C02D 29.1(15) . . . . ?
O5 Ti07 O1A C02V 26.3(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.410 -0.343 -0.241 9939.0 1287.9 '120 H2O'
2 0.000 0.092 0.750 67.3 14.5 '1.5 H2O'
3 0.000 0.246 0.250 677.8 119.2 '6 H2O'
4 0.000 0.411 0.750 63.0 14.4 '1.5 H2O'
5 0.000 0.589 0.250 63.0 14.4 '1.5 H2O'
6 0.000 0.754 0.750 677.8 120.8 '6 H2O'
7 0.000 0.908 0.250 67.3 14.5 '1.5 H2O'
8 0.500 0.254 0.750 677.8 120.8 '6 H2O'
9 0.500 0.746 0.250 677.8 119.2 '6 H2O'
10 0.500 0.408 0.250 67.3 14.5 '1.5 H2O'
11 0.500 0.592 0.750 67.3 14.5 '1.5 H2O'
12 0.500 0.089 0.250 63.0 14.4 '1.5 H2O'
13 0.500 0.911 0.750 63.0 14.4 '1.5 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
