# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Ti-iPrOH
_database_code_depnum_ccdc_archive 'CCDC 2101662'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_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         'C47 H59 O5 Ti, C6 H16 N, 2[C3H8O]'
_chemical_formula_sum            'C60 H91 N O7 Ti'
_chemical_formula_weight         986.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONTi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6310(2)
_cell_length_b                   12.8546(2)
_cell_length_c                   25.6170(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.7860(10)
_cell_angle_gamma                90
_cell_volume                     6092.14(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23732
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.0200
_cell_measurement_theta_min      2.3780
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58299
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.749
_diffrn_reflns_theta_min         2.388
_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 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  73.00   0.50    0.30    --   47.45  78.00 -52.00   50
  2  ω    131.00 176.00   0.50    0.50    --  107.75  78.00 -52.00   90
  3  ω    148.00 178.00   0.50    0.50    --  107.75  45.00 -60.00   60
  4  ω    111.00 173.00   0.50    0.50    --  107.75  30.00 -90.00  124
  5  ω     96.00 136.00   0.50    0.50    --  107.75  45.00 -60.00   80
  6  ω    103.00 129.00   0.50    0.50    --  107.75  77.00 -90.00   52
  7  ω     85.00 124.00   0.50    0.50    --  107.75  78.00 -52.00   78
  8  ω     94.00 137.00   0.50    0.50    --  107.75  15.00  30.00   86
  9  ω    145.00 175.00   0.50    0.50    --  107.75  15.00  30.00   60
 10  ω     95.00 178.00   0.50    0.50    --  107.75  15.00-120.00  166
 11  ω     41.00 108.00   0.50    0.50    --  107.75 -94.00   0.00  134
 12  ω    -71.00  25.00   0.50    0.30    --  -47.45  78.00 -52.00  192
 13  ω    -38.00 -13.00   0.50    0.50    --  -86.25  78.00 -52.00   50
 14  ω    -46.00 -21.00   0.50    0.50    --  -86.25  45.00  90.00   50
 15  ω    -50.00 -17.00   0.50    0.50    --  -86.25  45.00 150.00   66
 16  ω   -120.00 -72.00   0.50    0.30    --  -47.45-125.00  30.00   96
 17  ω   -118.00 -71.00   0.50    0.30    --  -47.45-125.00 -30.00   94
 18  ω   -102.00 -24.00   0.50    0.30    --  -47.45 -78.00-177.00  156
 19  ω   -135.00-110.00   0.50    0.50    --  -86.25 -78.00-177.00   50
 20  ω     36.00  70.00   0.50    0.50    --  107.75 -61.00   0.00   68
 21  ω     21.00  70.00   0.50    0.30    --   47.45 -78.00-177.00   98
 22  ω     51.00 104.00   0.50    0.50    --  107.75 -78.00-177.00  106
 23  ω     76.00 102.00   0.50    0.50    --  107.75 -77.00-150.00   52
 24  ω     37.00  91.00   0.50    0.50    --  107.75 -77.00-120.00  108
 25  ω     42.00  67.00   0.50    0.50    --  107.75 -77.00-150.00   50
 26  ω     38.00  79.00   0.50    0.50    --  107.75 -77.00 -90.00   82
 27  ω     39.00  65.00   0.50    0.50    --  107.75 -61.00-180.00   52
 28  ω     37.00  84.00   0.50    0.50    --  107.75 -77.00   0.00   94
 29  ω     47.00  98.00   0.50    0.50    --  107.75 -77.00  30.00  102
 30  ω     45.00  84.00   0.50    0.50    --  107.75 -77.00  90.00   78
 31  ω     40.00  66.00   0.50    0.50    --  107.75 -61.00 120.00   52
 32  ω     44.00  69.00   0.50    0.50    --  107.75 -61.00  90.00   50
 33  ω     37.00  62.00   0.50    0.50    --  107.75 -61.00-120.00   50
 34  ω     35.00  62.00   0.50    0.50    --  107.75 -61.00-150.00   54
 35  ω    145.00 171.00   0.50    0.50    --  107.75 125.00-150.00   52
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0147950000
_diffrn_orient_matrix_UB_12      -0.0426133000
_diffrn_orient_matrix_UB_13      -0.0538902000
_diffrn_orient_matrix_UB_21      0.0419371000
_diffrn_orient_matrix_UB_22      -0.0920073000
_diffrn_orient_matrix_UB_23      0.0274075000
_diffrn_orient_matrix_UB_31      -0.0704270000
_diffrn_orient_matrix_UB_32      -0.0638585000
_diffrn_orient_matrix_UB_33      -0.0035368000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10043
_reflns_number_total             12766
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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         0.922
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         12766
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.142
_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)+(0.1998P)²+0.0290P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2561
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 C50-C49
 1.55 with sigma of 0.01
 H52B-H53A
 2 with sigma of 0.01
 H44A-H49B
 2 with sigma of 0.01
 C31-C63
 1.55 with sigma of 0.01
 C41-C37
 2.2 with sigma of 0.01
 C41-C40
 2.2 with sigma of 0.01
 C14-C60 \\sim C14-C54
 with sigma of 0.02
 C14-C57 \\sim C14-C58
 with sigma of 0.02
 C14-C48 \\sim C14-C59
 with sigma of 0.02
 C31-C62 \\sim C31-C35
 with sigma of 0.02
 C31-C43 \\sim C31-C63
 with sigma of 0.02
 C31-C33 \\sim C31-C34
 with sigma of 0.02
 C15-C32 \\sim C15-C47
 with sigma of 0.02
 C15-C65 \\sim C15-C45
 with sigma of 0.02
 C15-C66 \\sim C15-C46
 with sigma of 0.02
 C16-C36 \\sim C16-C37
 with sigma of 0.02
 C16-C38 \\sim C16-C41
 with sigma of 0.02
 C16-C39 \\sim C16-C40
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C50 \\sim C49 \\sim C51 \\sim C52 \\sim C44 \\sim C53 \\sim N7: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C33 \\sim C34 \\sim C62 \\sim C35 \\sim C43 \\sim C63: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(N7) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(1)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(H64A)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=1-FVAR(2)
 Sof(H64)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=FVAR(2)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(3)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(3)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(4)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(4)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(5)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(5)
4.a Riding coordinates:
 C63(H63A,H63B,H63C), C34(H34A,H34B,H34C), C45(H45A,H45B,H45C), C37(H37A,H37B,
 H37C)
4.b Ternary CH refined with riding coordinates:
 N7(H7), C64(H64), C64(H64A)
4.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C00Q(H00A,H00B), C20(H20A,H20B), C67(H67A,H67B), C53(H53A,
 H53B), C51(H51A,H51B), C49(H49A,H49B)
4.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C11(H11), C18(H18), C23(H23), C9(H9), C3(H3), C2(H2), C28(H28)
4.e Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C43(H43A,H43B,H43C), C33(H33A,H33B,H33C), C57(H57A,H57B,
 H57C), C48(H48A,H48B,H48C), C60(H60A,H60B,H60C), C44(H44A,H44B,H44C), C50(H50A,
 H50B,H50C), C52(H52A,H52B,H52C), C59(H59A,H59B,H59C), C58(H58A,H58B,H58C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C42(H42A,H42B,H42C), C55(H55A,H55B,
 H55C), C61(H61A,H61B,H61C), C66(H66A,H66B,H66C), C65(H65A,H65B,H65C), C32(H32A,
 H32B,H32C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C35(H35A,H35B,H35C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C41(H41A,H41B,
 H41C), C40(H40A,H40B,H40C)
;
_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 0.40363(2) 0.61084(3) 0.36581(2) 0.05990(16) Uani 1 1 d . . . . .
O2 O 0.41203(7) 0.47301(12) 0.33131(6) 0.0639(4) Uani 1 1 d . . . . .
O3 O 0.36290(8) 0.73206(12) 0.39289(7) 0.0681(4) Uani 1 1 d . . . . .
O5 O 0.38535(8) 0.66778(13) 0.29709(6) 0.0694(4) Uani 1 1 d . . . . .
O1 O 0.37830(9) 0.53719(12) 0.42462(6) 0.0699(4) Uani 1 1 d . . . . .
O4 O 0.49753(9) 0.63807(17) 0.38299(9) 0.0869(5) Uani 1 1 d . . . . .
C21 C 0.29420(11) 0.76556(15) 0.39425(8) 0.0584(4) Uani 1 1 d . . . . .
C30 C 0.21652(13) 0.50915(18) 0.49055(8) 0.0654(5) Uani 1 1 d . . . . .
H30 H 0.1868 0.5500 0.5102 0.078 Uiso 1 1 calc R U . . .
C22 C 0.25698(12) 0.74152(15) 0.43707(8) 0.0596(4) Uani 1 1 d . . . . .
C25 C 0.27539(12) 0.55669(16) 0.47107(7) 0.0595(4) Uani 1 1 d . . . . .
C11 C 0.27039(13) 0.27481(16) 0.31688(9) 0.0649(5) Uani 1 1 d . . . . .
H11 H 0.2507 0.2236 0.3379 0.078 Uiso 1 1 calc R U . . .
C5 C 0.32674(11) 0.68155(17) 0.26138(8) 0.0615(5) Uani 1 1 d . . . . .
C19 C 0.26159(12) 0.82833(15) 0.35341(9) 0.0627(5) Uani 1 1 d . . . . .
C12 C 0.32478(11) 0.33872(16) 0.34041(8) 0.0591(4) Uani 1 1 d . . . . .
C24 C 0.29123(13) 0.67075(17) 0.48056(8) 0.0649(5) Uani 1 1 d . . . . .
H24A H 0.3442 0.6812 0.4845 0.078 Uiso 1 1 calc R U . . .
H24B H 0.2736 0.6914 0.5141 0.078 Uiso 1 1 calc R U . . .
C18 C 0.19336(14) 0.86913(17) 0.35736(10) 0.0674(5) Uani 1 1 d . . . . .
H18 H 0.1717 0.9126 0.3299 0.081 Uiso 1 1 calc R U . . .
C23 C 0.18865(13) 0.78411(17) 0.43900(9) 0.0653(5) Uani 1 1 d . . . . .
H23 H 0.1637 0.7682 0.4683 0.078 Uiso 1 1 calc R U . . .
C26 C 0.31920(12) 0.49623(17) 0.44197(7) 0.0592(4) Uani 1 1 d . . . . .
C4 C 0.28386(12) 0.77015(18) 0.26270(9) 0.0656(5) Uani 1 1 d . . . . .
C13 C 0.35567(11) 0.41333(16) 0.30985(8) 0.0567(4) Uani 1 1 d . . . . .
C10 C 0.24324(14) 0.28195(17) 0.26399(9) 0.0701(5) Uani 1 1 d . . . . .
C17 C 0.15535(13) 0.84891(18) 0.40003(10) 0.0687(5) Uani 1 1 d . . . . .
C27 C 0.30261(13) 0.39096(16) 0.43190(8) 0.0604(5) Uani 1 1 d . . . . .
C6 C 0.31064(13) 0.60672(17) 0.22202(9) 0.0651(5) Uani 1 1 d . . . . .
C8 C 0.32922(12) 0.42392(17) 0.25643(8) 0.0618(5) Uani 1 1 d . . . . .
C00Q C 0.34854(14) 0.32812(17) 0.39896(9) 0.0658(5) Uani 1 1 d . . . . .
H00A H 0.3462 0.2539 0.4090 0.079 Uiso 1 1 calc R U . . .
H00B H 0.3994 0.3510 0.4065 0.079 Uiso 1 1 calc R U . . .
C29 C 0.19960(14) 0.40473(19) 0.48236(9) 0.0675(5) Uani 1 1 d . . . . .
C9 C 0.27432(14) 0.35741(18) 0.23486(9) 0.0670(5) Uani 1 1 d . . . . .
H9 H 0.2574 0.3640 0.1986 0.080 Uiso 1 1 calc R U . . .
C3 C 0.22537(14) 0.7821(2) 0.22455(10) 0.0742(6) Uani 1 1 d . . . . .
H3 H 0.1964 0.8428 0.2254 0.089 Uiso 1 1 calc R U . . .
C2 C 0.25117(16) 0.6223(2) 0.18467(9) 0.0738(6) Uani 1 1 d . . . . .
H2 H 0.2403 0.5715 0.1579 0.089 Uiso 1 1 calc R U . . .
C20 C 0.30004(14) 0.85021(17) 0.30542(10) 0.0683(5) Uani 1 1 d . . . . .
H20A H 0.2853 0.9196 0.2912 0.082 Uiso 1 1 calc R U . . .
H20B H 0.3528 0.8520 0.3162 0.082 Uiso 1 1 calc R U . . .
C67 C 0.35597(14) 0.50884(19) 0.22239(9) 0.0691(5) Uani 1 1 d . . . . .
H67A H 0.4067 0.5259 0.2356 0.083 Uiso 1 1 calc R U . . .
H67B H 0.3550 0.4828 0.1859 0.083 Uiso 1 1 calc R U . . .
C28 C 0.24371(14) 0.34758(18) 0.45223(8) 0.0661(5) Uani 1 1 d . . . . .
H28 H 0.2328 0.2763 0.4454 0.079 Uiso 1 1 calc R U . . .
C14 C 0.18522(19) 0.2084(2) 0.23854(12) 0.0931(9) Uani 1 1 d D . . . .
C1 C 0.20689(15) 0.7096(2) 0.18500(10) 0.0788(7) Uani 1 1 d . . . . .
C16 C 0.08238(17) 0.9012(2) 0.40480(14) 0.0861(7) Uani 1 1 d D . . . .
C31 C 0.13655(18) 0.3514(2) 0.50501(12) 0.0869(7) Uani 1 1 d D . . . .
C15 C 0.14089(19) 0.7258(3) 0.14373(13) 0.0987(9) Uani 1 1 d D . . . .
N7 N 0.4588(3) 0.6347(5) 0.6575(3) 0.187(2) Uani 1 1 d . U . . .
H7 H 0.5081 0.6058 0.6550 0.225 Uiso 1 1 calc R U . . .
C64 C 0.5405(2) 0.7202(4) 0.40588(18) 0.1210(13) Uani 1 1 d . U . . .
H64 H 0.5132 0.7526 0.4331 0.145 Uiso 0.720(13) 1 calc R U P A 1
H64A H 0.5131 0.7869 0.4001 0.145 Uiso 0.280(13) 1 calc R U P A 2
C62 C 0.1013(4) 0.4196(5) 0.5430(3) 0.134(2) Uani 0.827(6) 1 d D U P B 1
H62A H 0.1371 0.4388 0.5726 0.201 Uiso 0.827(6) 1 calc R U P B 1
H62B H 0.0616 0.3814 0.5562 0.201 Uiso 0.827(6) 1 calc R U P B 1
H62C H 0.0823 0.4827 0.5249 0.201 Uiso 0.827(6) 1 calc R U P B 1
C43 C 0.0820(3) 0.3105(5) 0.4614(2) 0.1198(17) Uani 0.827(6) 1 d D U P B 1
H43A H 0.0606 0.3689 0.4404 0.180 Uiso 0.827(6) 1 calc R U P B 1
H43B H 0.0440 0.2725 0.4767 0.180 Uiso 0.827(6) 1 calc R U P B 1
H43C H 0.1062 0.2636 0.4389 0.180 Uiso 0.827(6) 1 calc R U P B 1
C33 C 0.1655(3) 0.2543(4) 0.5379(2) 0.1205(17) Uani 0.827(6) 1 d D U P B 1
H33A H 0.1816 0.2014 0.5143 0.181 Uiso 0.827(6) 1 calc R U P B 1
H33B H 0.1269 0.2257 0.5564 0.181 Uiso 0.827(6) 1 calc R U P B 1
H33C H 0.2063 0.2751 0.5635 0.181 Uiso 0.827(6) 1 calc R U P B 1
C57 C 0.1311(4) 0.2641(7) 0.2001(4) 0.118(3) Uani 0.694(12) 1 d D U P C 1
H57A H 0.0925 0.2927 0.2187 0.177 Uiso 0.694(12) 1 calc R U P C 1
H57B H 0.1104 0.2151 0.1731 0.177 Uiso 0.694(12) 1 calc R U P C 1
H57C H 0.1552 0.3208 0.1835 0.177 Uiso 0.694(12) 1 calc R U P C 1
C48 C 0.1546(5) 0.1386(7) 0.2761(3) 0.143(4) Uani 0.694(12) 1 d D U P C 1
H48A H 0.1930 0.1166 0.3033 0.215 Uiso 0.694(12) 1 calc R U P C 1
H48B H 0.1334 0.0774 0.2574 0.215 Uiso 0.694(12) 1 calc R U P C 1
H48C H 0.1171 0.1757 0.2924 0.215 Uiso 0.694(12) 1 calc R U P C 1
C60 C 0.2261(5) 0.1278(5) 0.2040(4) 0.141(3) Uani 0.694(12) 1 d D U P C 1
H60A H 0.2379 0.1625 0.1720 0.212 Uiso 0.694(12) 1 calc R U P C 1
H60B H 0.1945 0.0681 0.1943 0.212 Uiso 0.694(12) 1 calc R U P C 1
H60C H 0.2707 0.1037 0.2246 0.212 Uiso 0.694(12) 1 calc R U P C 1
C44 C 0.4252(5) 0.5184(10) 0.7194(5) 0.260(5) Uani 1 1 d . U . . .
H44A H 0.4461 0.4815 0.6913 0.390 Uiso 1 1 calc DR U . . .
H44B H 0.3724 0.5143 0.7131 0.390 Uiso 1 1 calc R U . . .
H44C H 0.4421 0.4863 0.7533 0.390 Uiso 1 1 calc R U . . .
C50 C 0.4515(5) 0.6006(9) 0.5578(5) 0.275(5) Uani 1 1 d D U . . .
H50A H 0.4244 0.5567 0.5310 0.413 Uiso 1 1 calc R U . . .
H50B H 0.5016 0.5760 0.5642 0.413 Uiso 1 1 calc R U . . .
H50C H 0.4509 0.6727 0.5453 0.413 Uiso 1 1 calc R U . . .
C53 C 0.4477(6) 0.6279(9) 0.7200(5) 0.237(3) Uani 1 1 d . U . . .
H53A H 0.4932 0.6402 0.7433 0.284 Uiso 1 1 calc DR U . . .
H53B H 0.4095 0.6755 0.7294 0.284 Uiso 1 1 calc R U . . .
C52 C 0.5117(6) 0.7867(9) 0.6984(5) 0.276(5) Uani 1 1 d . U . . .
H52A H 0.5529 0.7407 0.7086 0.414 Uiso 1 1 calc R U . . .
H52B H 0.4821 0.7921 0.7275 0.414 Uiso 1 1 calc DR U . . .
H52C H 0.5293 0.8559 0.6901 0.414 Uiso 1 1 calc R U . . .
C51 C 0.4648(6) 0.7409(9) 0.6488(6) 0.259(4) Uani 1 1 d . U . . .
H51A H 0.4164 0.7737 0.6441 0.310 Uiso 1 1 calc R U . . .
H51B H 0.4884 0.7537 0.6167 0.310 Uiso 1 1 calc R U . . .
C49 C 0.4141(5) 0.5945(9) 0.6123(5) 0.235(3) Uani 1 1 d D U . . .
H49A H 0.3682 0.6341 0.6077 0.282 Uiso 1 1 calc R U . . .
H49B H 0.4022 0.5211 0.6191 0.282 Uiso 1 1 calc DR U . . .
C59 C 0.1186(8) 0.2159(17) 0.2730(6) 0.127(6) Uani 0.306(12) 1 d D U P C 2
H59A H 0.1361 0.2411 0.3083 0.190 Uiso 0.306(12) 1 calc R U P C 2
H59B H 0.0969 0.1469 0.2755 0.190 Uiso 0.306(12) 1 calc R U P C 2
H59C H 0.0823 0.2641 0.2561 0.190 Uiso 0.306(12) 1 calc R U P C 2
C58 C 0.1598(15) 0.2342(19) 0.1832(6) 0.138(8) Uani 0.306(12) 1 d D U P C 2
H58A H 0.1448 0.3073 0.1808 0.207 Uiso 0.306(12) 1 calc R U P C 2
H58B H 0.1187 0.1896 0.1707 0.207 Uiso 0.306(12) 1 calc R U P C 2
H58C H 0.1991 0.2229 0.1616 0.207 Uiso 0.306(12) 1 calc R U P C 2
C54 C 0.2048(10) 0.0993(8) 0.2500(7) 0.115(5) Uani 0.306(12) 1 d D U P C 2
H54A H 0.2460 0.0802 0.2316 0.172 Uiso 0.306(12) 1 calc R U P C 2
H54B H 0.1636 0.0544 0.2382 0.172 Uiso 0.306(12) 1 calc R U P C 2
H54C H 0.2179 0.0907 0.2880 0.172 Uiso 0.306(12) 1 calc R U P C 2
C56 C 0.6084(5) 0.6870(9) 0.4323(5) 0.187(5) Uani 0.720(13) 1 d . U P A 1
H56A H 0.6014 0.6583 0.4667 0.281 Uiso 0.720(13) 1 calc R U P A 1
H56B H 0.6415 0.7465 0.4369 0.281 Uiso 0.720(13) 1 calc R U P A 1
H56C H 0.6291 0.6335 0.4112 0.281 Uiso 0.720(13) 1 calc R U P A 1
C42 C 0.5468(8) 0.8016(10) 0.3644(5) 0.212(6) Uani 0.720(13) 1 d . U P A 1
H42A H 0.5615 0.7686 0.3329 0.318 Uiso 0.720(13) 1 calc R U P A 1
H42B H 0.5829 0.8534 0.3778 0.318 Uiso 0.720(13) 1 calc R U P A 1
H42C H 0.4999 0.8358 0.3556 0.318 Uiso 0.720(13) 1 calc R U P A 1
C55 C 0.5454(16) 0.690(2) 0.4656(7) 0.173(10) Uani 0.280(13) 1 d . U P A 2
H55A H 0.5063 0.7243 0.4815 0.260 Uiso 0.280(13) 1 calc R U P A 2
H55B H 0.5921 0.7124 0.4836 0.260 Uiso 0.280(13) 1 calc R U P A 2
H55C H 0.5407 0.6144 0.4688 0.260 Uiso 0.280(13) 1 calc R U P A 2
C61 C 0.6050(13) 0.729(2) 0.3839(13) 0.171(10) Uani 0.280(13) 1 d . U P A 2
H61A H 0.6289 0.6607 0.3847 0.257 Uiso 0.280(13) 1 calc R U P A 2
H61B H 0.6367 0.7790 0.4041 0.257 Uiso 0.280(13) 1 calc R U P A 2
H61C H 0.5950 0.7526 0.3474 0.257 Uiso 0.280(13) 1 calc R U P A 2
C66 C 0.1470(5) 0.8251(7) 0.1148(4) 0.153(4) Uani 0.741(12) 1 d D U P D 1
H66A H 0.1613 0.8810 0.1398 0.229 Uiso 0.741(12) 1 calc R U P D 1
H66B H 0.1002 0.8420 0.0950 0.229 Uiso 0.741(12) 1 calc R U P D 1
H66C H 0.1834 0.8176 0.0904 0.229 Uiso 0.741(12) 1 calc R U P D 1
C65 C 0.0723(3) 0.7220(8) 0.1702(3) 0.139(3) Uani 0.741(12) 1 d D U P D 1
H65A H 0.0688 0.6543 0.1873 0.209 Uiso 0.741(12) 1 calc R U P D 1
H65B H 0.0303 0.7320 0.1439 0.209 Uiso 0.741(12) 1 calc R U P D 1
H65C H 0.0736 0.7773 0.1967 0.209 Uiso 0.741(12) 1 calc R U P D 1
C32 C 0.1308(6) 0.6331(7) 0.1037(4) 0.158(4) Uani 0.741(12) 1 d D U P D 1
H32A H 0.1675 0.6374 0.0794 0.238 Uiso 0.741(12) 1 calc R U P D 1
H32B H 0.0826 0.6369 0.0838 0.238 Uiso 0.741(12) 1 calc R U P D 1
H32C H 0.1359 0.5670 0.1229 0.238 Uiso 0.741(12) 1 calc R U P D 1
C39 C 0.0402(3) 0.9168(6) 0.3492(2) 0.132(2) Uani 0.841(7) 1 d D U P E 1
H39A H 0.0667 0.9650 0.3290 0.198 Uiso 0.841(7) 1 calc R U P E 1
H39B H -0.0078 0.9454 0.3527 0.198 Uiso 0.841(7) 1 calc R U P E 1
H39C H 0.0349 0.8497 0.3310 0.198 Uiso 0.841(7) 1 calc R U P E 1
C36 C 0.0353(3) 0.8380(6) 0.4344(3) 0.157(3) Uani 0.841(7) 1 d D U P E 1
H36A H 0.0364 0.7655 0.4228 0.235 Uiso 0.841(7) 1 calc R U P E 1
H36B H -0.0143 0.8645 0.4282 0.235 Uiso 0.841(7) 1 calc R U P E 1
H36C H 0.0524 0.8421 0.4721 0.235 Uiso 0.841(7) 1 calc R U P E 1
C38 C 0.0968(4) 1.0112(5) 0.4233(4) 0.155(3) Uani 0.841(7) 1 d D U P E 1
H38A H 0.1290 1.0106 0.4564 0.232 Uiso 0.841(7) 1 calc R U P E 1
H38B H 0.0511 1.0449 0.4287 0.232 Uiso 0.841(7) 1 calc R U P E 1
H38C H 0.1198 1.0497 0.3967 0.232 Uiso 0.841(7) 1 calc R U P E 1
C63 C 0.1246(18) 0.2387(12) 0.4862(13) 0.137(6) Uani 0.173(6) 1 d D U P B 2
H63A H 0.1146 0.2354 0.4478 0.205 Uiso 0.173(6) 1 d R U P B 2
H63B H 0.1683 0.1985 0.4977 0.205 Uiso 0.173(6) 1 d R U P B 2
H63C H 0.0836 0.2095 0.5020 0.205 Uiso 0.173(6) 1 d R U P B 2
C34 C 0.1581(18) 0.357(3) 0.5645(7) 0.135(6) Uani 0.173(6) 1 d D U P B 2
H34A H 0.2041 0.3242 0.5733 0.203 Uiso 0.173(6) 1 d R U P B 2
H34B H 0.1224 0.3232 0.5825 0.203 Uiso 0.173(6) 1 d R U P B 2
H34C H 0.1615 0.4291 0.5749 0.203 Uiso 0.173(6) 1 d R U P B 2
C35 C 0.0740(11) 0.4338(18) 0.4967(12) 0.118(5) Uani 0.173(6) 1 d D U P B 2
H35A H 0.0866 0.4941 0.5194 0.176 Uiso 0.173(6) 1 calc R U P B 2
H35B H 0.0291 0.4027 0.5058 0.176 Uiso 0.173(6) 1 calc R U P B 2
H35C H 0.0675 0.4561 0.4599 0.176 Uiso 0.173(6) 1 calc R U P B 2
C45 C 0.0982(12) 0.822(2) 0.1604(10) 0.158(10) Uani 0.259(12) 1 d D U P D 2
H45A H 0.0830 0.7994 0.1931 0.236 Uiso 0.259(12) 1 d R U P D 2
H45B H 0.1256 0.8850 0.1658 0.236 Uiso 0.259(12) 1 d R U P D 2
H45C H 0.0565 0.8340 0.1354 0.236 Uiso 0.259(12) 1 d R U P D 2
C46 C 0.1688(11) 0.759(2) 0.0941(5) 0.132(7) Uani 0.259(12) 1 d D U P D 2
H46A H 0.1953 0.8242 0.0999 0.198 Uiso 0.259(12) 1 calc R U P D 2
H46B H 0.1282 0.7681 0.0665 0.198 Uiso 0.259(12) 1 calc R U P D 2
H46C H 0.2013 0.7048 0.0832 0.198 Uiso 0.259(12) 1 calc R U P D 2
C47 C 0.0930(12) 0.6347(16) 0.1402(11) 0.140(9) Uani 0.259(12) 1 d D U P D 2
H47A H 0.1171 0.5760 0.1252 0.211 Uiso 0.259(12) 1 calc R U P D 2
H47B H 0.0482 0.6511 0.1177 0.211 Uiso 0.259(12) 1 calc R U P D 2
H47C H 0.0817 0.6161 0.1755 0.211 Uiso 0.259(12) 1 calc R U P D 2
C41 C 0.0758(16) 0.9942(18) 0.3702(10) 0.137(6) Uani 0.159(7) 1 d D U P E 2
H41A H 0.1126 0.9912 0.3459 0.206 Uiso 0.159(7) 1 calc R U P E 2
H41B H 0.0829 1.0572 0.3917 0.206 Uiso 0.159(7) 1 calc R U P E 2
H41C H 0.0277 0.9956 0.3501 0.206 Uiso 0.159(7) 1 calc R U P E 2
C40 C 0.0214(16) 0.842(2) 0.3705(16) 0.160(7) Uani 0.159(7) 1 d D U P E 2
H40A H -0.0121 0.8927 0.3521 0.239 Uiso 0.159(7) 1 calc R U P E 2
H40B H -0.0048 0.7981 0.3929 0.239 Uiso 0.159(7) 1 calc R U P E 2
H40C H 0.0425 0.7992 0.3447 0.239 Uiso 0.159(7) 1 calc R U P E 2
C37 C 0.0891(16) 0.959(3) 0.4549(8) 0.138(6) Uani 0.159(7) 1 d D U P E 2
H37A H 0.1027 0.9130 0.4838 0.207 Uiso 0.159(7) 1 d R U P E 2
H37B H 0.1267 1.0095 0.4527 0.207 Uiso 0.159(7) 1 d R U P E 2
H37C H 0.0451 0.9944 0.4603 0.207 Uiso 0.159(7) 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 O2 1.9943(16) . ?
Ti01 O3 1.8999(17) . ?
Ti01 O5 1.8997(17) . ?
Ti01 O1 1.8860(16) . ?
Ti01 O4 1.7875(17) . ?
O2 C13 1.363(3) . ?
O3 C21 1.355(3) . ?
O5 C5 1.351(3) . ?
O1 C26 1.343(3) . ?
O4 C64 1.411(4) . ?
C21 C22 1.400(3) . ?
C21 C19 1.402(3) . ?
C30 H30 0.9500 . ?
C30 C25 1.398(3) . ?
C30 C29 1.389(3) . ?
C22 C24 1.519(3) . ?
C22 C23 1.392(3) . ?
C25 C24 1.510(3) . ?
C25 C26 1.404(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C11 C10 1.392(3) . ?
C5 C4 1.394(3) . ?
C5 C6 1.400(3) . ?
C19 C18 1.390(3) . ?
C19 C20 1.520(3) . ?
C12 C13 1.404(3) . ?
C12 C00Q 1.519(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.395(3) . ?
C23 H23 0.9500 . ?
C23 C17 1.389(3) . ?
C26 C27 1.405(3) . ?
C4 C3 1.384(4) . ?
C4 C20 1.507(4) . ?
C13 C8 1.405(3) . ?
C10 C9 1.391(3) . ?
C10 C14 1.523(4) . ?
C17 C16 1.535(4) . ?
C27 C00Q 1.506(3) . ?
C27 C28 1.386(3) . ?
C6 C2 1.390(4) . ?
C6 C67 1.515(3) . ?
C8 C9 1.396(3) . ?
C8 C67 1.518(3) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C29 C28 1.400(3) . ?
C29 C31 1.532(4) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C1 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.394(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C28 H28 0.9500 . ?
C14 C57 1.504(7) . ?
C14 C48 1.478(7) . ?
C14 C60 1.612(8) . ?
C14 C59 1.609(14) . ?
C14 C58 1.477(14) . ?
C14 C54 1.470(12) . ?
C1 C15 1.538(4) . ?
C16 C39 1.556(7) . ?
C16 C36 1.471(6) . ?
C16 C38 1.505(7) . ?
C16 C41 1.484(17) . ?
C16 C40 1.549(19) . ?
C16 C37 1.476(17) . ?
C31 C62 1.517(6) . ?
C31 C43 1.512(5) . ?
C31 C33 1.565(6) . ?
C31 C63 1.535(9) . ?
C31 C34 1.532(18) . ?
C31 C35 1.570(17) . ?
C15 C66 1.488(7) . ?
C15 C65 1.516(8) . ?
C15 C32 1.568(8) . ?
C15 C45 1.556(16) . ?
C15 C46 1.491(14) . ?
C15 C47 1.468(15) . ?
N7 H7 1.0000 . ?
N7 C53 1.640(13) . ?
N7 C51 1.389(12) . ?
N7 C49 1.439(11) . ?
C64 H64 1.0000 . ?
C64 H64A 1.0000 . ?
C64 C56 1.428(9) . ?
C64 C42 1.505(11) . ?
C64 C55 1.57(2) . ?
C64 C61 1.39(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C53 1.468(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.636(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.570(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9799 . ?
C63 H63C 0.9801 . ?
C34 H34A 0.9599 . ?
C34 H34B 0.9599 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C45 H45A 0.9599 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9599 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37 H37A 0.9603 . ?
C37 H37B 0.9599 . ?
C37 H37C 0.9598 . ?

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
O3 Ti01 O2 161.11(7) . . ?
O5 Ti01 O2 86.93(7) . . ?
O5 Ti01 O3 89.24(7) . . ?
O1 Ti01 O2 87.03(7) . . ?
O1 Ti01 O3 88.37(7) . . ?
O1 Ti01 O5 154.07(7) . . ?
O4 Ti01 O2 99.05(8) . . ?
O4 Ti01 O3 99.84(9) . . ?
O4 Ti01 O5 102.46(9) . . ?
O4 Ti01 O1 103.39(9) . . ?
C13 O2 Ti01 125.58(12) . . ?
C21 O3 Ti01 133.58(14) . . ?
C5 O5 Ti01 136.06(13) . . ?
C26 O1 Ti01 138.91(14) . . ?
C64 O4 Ti01 137.7(2) . . ?
O3 C21 C22 120.47(19) . . ?
O3 C21 C19 119.42(19) . . ?
C22 C21 C19 120.1(2) . . ?
C25 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C29 C30 C25 122.8(2) . . ?
C21 C22 C24 120.2(2) . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 C24 121.1(2) . . ?
C30 C25 C24 120.92(19) . . ?
C30 C25 C26 118.5(2) . . ?
C26 C25 C24 120.56(19) . . ?
C12 C11 H11 118.4 . . ?
C12 C11 C10 123.2(2) . . ?
C10 C11 H11 118.4 . . ?
O5 C5 C4 120.7(2) . . ?
O5 C5 C6 119.0(2) . . ?
C4 C5 C6 120.3(2) . . ?
C21 C19 C20 120.4(2) . . ?
C18 C19 C21 118.8(2) . . ?
C18 C19 C20 120.8(2) . . ?
C11 C12 C13 119.30(19) . . ?
C11 C12 C00Q 119.3(2) . . ?
C13 C12 C00Q 121.4(2) . . ?
C22 C24 H24A 108.8 . . ?
C22 C24 H24B 108.8 . . ?
C25 C24 C22 113.97(17) . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C19 C18 H18 118.7 . . ?
C19 C18 C17 122.7(2) . . ?
C17 C18 H18 118.7 . . ?
C22 C23 H23 118.6 . . ?
C17 C23 C22 122.9(2) . . ?
C17 C23 H23 118.6 . . ?
O1 C26 C25 120.65(19) . . ?
O1 C26 C27 119.2(2) . . ?
C25 C26 C27 120.1(2) . . ?
C5 C4 C20 120.6(2) . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 C20 120.7(2) . . ?
O2 C13 C12 120.46(18) . . ?
O2 C13 C8 120.21(19) . . ?
C12 C13 C8 119.3(2) . . ?
C11 C10 C14 122.3(2) . . ?
C9 C10 C11 116.2(2) . . ?
C9 C10 C14 121.5(2) . . ?
C18 C17 C16 121.1(2) . . ?
C23 C17 C18 116.7(2) . . ?
C23 C17 C16 122.0(2) . . ?
C26 C27 C00Q 119.5(2) . . ?
C28 C27 C26 119.0(2) . . ?
C28 C27 C00Q 121.5(2) . . ?
C5 C6 C67 119.6(2) . . ?
C2 C6 C5 118.8(2) . . ?
C2 C6 C67 121.5(2) . . ?
C13 C8 C67 121.9(2) . . ?
C9 C8 C13 118.8(2) . . ?
C9 C8 C67 119.2(2) . . ?
C12 C00Q H00A 109.0 . . ?
C12 C00Q H00B 109.0 . . ?
C27 C00Q C12 112.74(17) . . ?
C27 C00Q H00A 109.0 . . ?
C27 C00Q H00B 109.0 . . ?
H00A C00Q H00B 107.8 . . ?
C30 C29 C28 116.9(2) . . ?
C30 C29 C31 123.1(2) . . ?
C28 C29 C31 120.0(2) . . ?
C10 C9 C8 123.1(2) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C4 C3 H3 118.4 . . ?
C4 C3 C1 123.2(2) . . ?
C1 C3 H3 118.4 . . ?
C6 C2 H2 118.8 . . ?
C6 C2 C1 122.4(3) . . ?
C1 C2 H2 118.8 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C4 C20 C19 112.83(18) . . ?
C4 C20 H20A 109.0 . . ?
C4 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C6 C67 C8 112.35(18) . . ?
C6 C67 H67A 109.1 . . ?
C6 C67 H67B 109.1 . . ?
C8 C67 H67A 109.1 . . ?
C8 C67 H67B 109.1 . . ?
H67A C67 H67B 107.9 . . ?
C27 C28 C29 122.6(2) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C10 C14 C60 106.1(4) . . ?
C10 C14 C59 106.4(5) . . ?
C57 C14 C10 111.8(4) . . ?
C57 C14 C60 105.7(5) . . ?
C48 C14 C10 114.0(4) . . ?
C48 C14 C57 115.7(6) . . ?
C48 C14 C60 102.2(6) . . ?
C58 C14 C10 113.7(9) . . ?
C58 C14 C59 109.4(13) . . ?
C54 C14 C10 111.1(7) . . ?
C54 C14 C59 97.8(11) . . ?
C54 C14 C58 116.7(12) . . ?
C3 C1 C2 116.7(2) . . ?
C3 C1 C15 121.3(3) . . ?
C2 C1 C15 122.0(3) . . ?
C17 C16 C39 109.9(3) . . ?
C17 C16 C40 109.8(15) . . ?
C36 C16 C17 112.8(3) . . ?
C36 C16 C39 106.0(4) . . ?
C36 C16 C38 116.9(5) . . ?
C38 C16 C17 108.0(3) . . ?
C38 C16 C39 102.7(5) . . ?
C41 C16 C17 108.4(12) . . ?
C41 C16 C40 92.9(10) . . ?
C37 C16 C17 107.8(11) . . ?
C37 C16 C41 96.0(10) . . ?
C37 C16 C40 136(2) . . ?
C29 C31 C33 109.2(3) . . ?
C29 C31 C63 113.1(12) . . ?
C29 C31 C34 103.4(10) . . ?
C29 C31 C35 103.7(8) . . ?
C62 C31 C29 113.2(3) . . ?
C62 C31 C33 105.3(4) . . ?
C43 C31 C29 110.7(3) . . ?
C43 C31 C62 111.8(5) . . ?
C43 C31 C33 106.2(4) . . ?
C63 C31 C35 121.1(17) . . ?
C34 C31 C63 111.8(18) . . ?
C34 C31 C35 101.7(18) . . ?
C1 C15 C32 111.8(4) . . ?
C1 C15 C45 108.1(6) . . ?
C66 C15 C1 110.9(4) . . ?
C66 C15 C65 111.6(6) . . ?
C66 C15 C32 109.6(6) . . ?
C65 C15 C1 109.6(3) . . ?
C65 C15 C32 103.1(6) . . ?
C46 C15 C1 107.1(8) . . ?
C46 C15 C45 104.6(16) . . ?
C47 C15 C1 111.4(8) . . ?
C47 C15 C45 108.8(16) . . ?
C47 C15 C46 116.4(15) . . ?
C53 N7 H7 105.3 . . ?
C51 N7 H7 105.3 . . ?
C51 N7 C53 103.4(8) . . ?
C51 N7 C49 105.8(9) . . ?
C49 N7 H7 105.3 . . ?
C49 N7 C53 129.6(9) . . ?
O4 C64 H64 106.9 . . ?
O4 C64 H64A 109.0 . . ?
O4 C64 C56 113.6(5) . . ?
O4 C64 C42 108.3(5) . . ?
O4 C64 C55 100.6(10) . . ?
C56 C64 H64 106.9 . . ?
C56 C64 C42 113.8(8) . . ?
C42 C64 H64 106.9 . . ?
C55 C64 H64A 109.0 . . ?
C61 C64 O4 111.5(12) . . ?
C61 C64 H64A 109.0 . . ?
C61 C64 C55 117.4(18) . . ?
C31 C62 H62A 109.5 . . ?
C31 C62 H62B 109.5 . . ?
C31 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C31 C43 H43A 109.5 . . ?
C31 C43 H43B 109.5 . . ?
C31 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C57 H57A 109.5 . . ?
C14 C57 H57B 109.5 . . ?
C14 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C14 C48 H48A 109.5 . . ?
C14 C48 H48B 109.5 . . ?
C14 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C14 C60 H60A 109.5 . . ?
C14 C60 H60B 109.5 . . ?
C14 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C44 H44A 109.5 . . ?
C53 C44 H44B 109.5 . . ?
C53 C44 H44C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
N7 C53 H53A 112.5 . . ?
N7 C53 H53B 112.5 . . ?
C44 C53 N7 96.3(8) . . ?
C44 C53 H53A 112.5 . . ?
C44 C53 H53B 112.5 . . ?
H53A C53 H53B 110.0 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
N7 C51 C52 106.6(10) . . ?
N7 C51 H51A 110.4 . . ?
N7 C51 H51B 110.4 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
N7 C49 C50 113.9(9) . . ?
N7 C49 H49A 108.8 . . ?
N7 C49 H49B 108.8 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C14 C59 H59A 109.5 . . ?
C14 C59 H59B 109.5 . . ?
C14 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C14 C58 H58A 109.5 . . ?
C14 C58 H58B 109.5 . . ?
C14 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C14 C54 H54A 109.5 . . ?
C14 C54 H54B 109.5 . . ?
C14 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C64 C56 H56A 109.5 . . ?
C64 C56 H56B 109.5 . . ?
C64 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C64 C42 H42A 109.5 . . ?
C64 C42 H42B 109.5 . . ?
C64 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C64 C55 H55A 109.5 . . ?
C64 C55 H55B 109.5 . . ?
C64 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C64 C61 H61A 109.5 . . ?
C64 C61 H61B 109.5 . . ?
C64 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C15 C66 H66A 109.5 . . ?
C15 C66 H66B 109.5 . . ?
C15 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C15 C65 H65A 109.5 . . ?
C15 C65 H65B 109.5 . . ?
C15 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C15 C32 H32A 109.5 . . ?
C15 C32 H32B 109.5 . . ?
C15 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C39 H39A 109.5 . . ?
C16 C39 H39B 109.5 . . ?
C16 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C36 H36A 109.5 . . ?
C16 C36 H36B 109.5 . . ?
C16 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C16 C38 H38A 109.5 . . ?
C16 C38 H38B 109.5 . . ?
C16 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C63 H63A 111.0 . . ?
C31 C63 H63B 108.6 . . ?
C31 C63 H63C 108.8 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.9 . . ?
C31 C34 H34C 109.0 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C45 H45A 102.4 . . ?
C15 C45 H45B 115.5 . . ?
C15 C45 H45C 110.3 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C15 C46 H46A 109.5 . . ?
C15 C46 H46B 109.5 . . ?
C15 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C15 C47 H47A 109.5 . . ?
C15 C47 H47B 109.5 . . ?
C15 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C16 C41 H41A 109.5 . . ?
C16 C41 H41B 109.5 . . ?
C16 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C16 C40 H40A 109.5 . . ?
C16 C40 H40B 109.5 . . ?
C16 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C37 H37A 110.2 . . ?
C16 C37 H37B 106.1 . . ?
C16 C37 H37C 112.1 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 O2 C13 C12 -90.5(2) . . . . ?
Ti01 O2 C13 C8 91.3(2) . . . . ?
Ti01 O3 C21 C22 91.1(2) . . . . ?
Ti01 O3 C21 C19 -91.6(2) . . . . ?
Ti01 O5 C5 C4 86.7(3) . . . . ?
Ti01 O5 C5 C6 -95.0(2) . . . . ?
Ti01 O1 C26 C25 -87.8(3) . . . . ?
Ti01 O1 C26 C27 93.9(2) . . . . ?
Ti01 O4 C64 C56 152.9(7) . . . . ?
Ti01 O4 C64 C42 -79.6(8) . . . . ?
Ti01 O4 C64 C55 89.8(12) . . . . ?
Ti01 O4 C64 C61 -145.0(18) . . . . ?
O2 Ti01 O3 C21 -0.7(3) . . . . ?
O2 Ti01 O5 C5 86.2(2) . . . . ?
O2 Ti01 O1 C26 -85.4(2) . . . . ?
O2 Ti01 O4 C64 176.0(4) . . . . ?
O2 C13 C8 C9 176.22(19) . . . . ?
O2 C13 C8 C67 -6.9(3) . . . . ?
O3 Ti01 O5 C5 -75.3(2) . . . . ?
O3 Ti01 O1 C26 76.2(2) . . . . ?
O3 Ti01 O4 C64 -4.2(4) . . . . ?
O3 C21 C22 C24 -4.6(3) . . . . ?
O3 C21 C22 C23 175.01(18) . . . . ?
O3 C21 C19 C18 -174.8(2) . . . . ?
O3 C21 C19 C20 5.8(3) . . . . ?
O5 Ti01 O3 C21 77.58(19) . . . . ?
O5 Ti01 O1 C26 -8.7(3) . . . . ?
O5 Ti01 O4 C64 87.2(4) . . . . ?
O5 C5 C4 C3 178.46(18) . . . . ?
O5 C5 C4 C20 -2.7(3) . . . . ?
O5 C5 C6 C2 -178.64(18) . . . . ?
O5 C5 C6 C67 4.1(3) . . . . ?
O1 Ti01 O3 C21 -76.60(19) . . . . ?
O1 Ti01 O5 C5 9.4(3) . . . . ?
O1 Ti01 O4 C64 -94.9(4) . . . . ?
O1 C26 C27 C00Q -3.9(3) . . . . ?
O1 C26 C27 C28 176.66(19) . . . . ?
O4 Ti01 O3 C21 -179.9(2) . . . . ?
O4 Ti01 O5 C5 -175.2(2) . . . . ?
O4 Ti01 O1 C26 176.0(2) . . . . ?
C21 C22 C24 C25 -89.2(2) . . . . ?
C21 C22 C23 C17 0.6(3) . . . . ?
C21 C19 C18 C17 -1.0(3) . . . . ?
C21 C19 C20 C4 88.9(3) . . . . ?
C30 C25 C24 C22 -92.6(2) . . . . ?
C30 C25 C26 O1 -176.79(18) . . . . ?
C30 C25 C26 C27 1.5(3) . . . . ?
C30 C29 C28 C27 1.2(3) . . . . ?
C30 C29 C31 C62 -7.9(5) . . . . ?
C30 C29 C31 C43 118.6(4) . . . . ?
C30 C29 C31 C33 -124.8(3) . . . . ?
C30 C29 C31 C63 174.6(15) . . . . ?
C30 C29 C31 C34 -64.3(15) . . . . ?
C30 C29 C31 C35 41.6(13) . . . . ?
C22 C21 C19 C18 2.5(3) . . . . ?
C22 C21 C19 C20 -176.82(19) . . . . ?
C22 C23 C17 C18 0.9(3) . . . . ?
C22 C23 C17 C16 -175.6(2) . . . . ?
C25 C30 C29 C28 -1.3(3) . . . . ?
C25 C30 C29 C31 178.1(2) . . . . ?
C25 C26 C27 C00Q 177.80(18) . . . . ?
C25 C26 C27 C28 -1.6(3) . . . . ?
C11 C12 C13 O2 -176.19(18) . . . . ?
C11 C12 C13 C8 2.0(3) . . . . ?
C11 C12 C00Q C27 -85.6(2) . . . . ?
C11 C10 C9 C8 -0.6(4) . . . . ?
C11 C10 C14 C57 140.8(5) . . . . ?
C11 C10 C14 C48 7.1(7) . . . . ?
C11 C10 C14 C60 -104.5(5) . . . . ?
C11 C10 C14 C59 55.0(9) . . . . ?
C11 C10 C14 C58 175.5(14) . . . . ?
C11 C10 C14 C54 -50.5(9) . . . . ?
C5 C4 C3 C1 0.4(3) . . . . ?
C5 C4 C20 C19 -89.8(3) . . . . ?
C5 C6 C2 C1 -0.1(3) . . . . ?
C5 C6 C67 C8 86.4(3) . . . . ?
C19 C21 C22 C24 178.09(18) . . . . ?
C19 C21 C22 C23 -2.3(3) . . . . ?
C19 C18 C17 C23 -0.7(4) . . . . ?
C19 C18 C17 C16 175.8(2) . . . . ?
C12 C11 C10 C9 0.6(3) . . . . ?
C12 C11 C10 C14 177.9(2) . . . . ?
C12 C13 C8 C9 -2.0(3) . . . . ?
C12 C13 C8 C67 174.87(19) . . . . ?
C24 C22 C23 C17 -179.8(2) . . . . ?
C24 C25 C26 O1 3.8(3) . . . . ?
C24 C25 C26 C27 -177.92(18) . . . . ?
C18 C19 C20 C4 -90.4(3) . . . . ?
C18 C17 C16 C39 33.9(5) . . . . ?
C18 C17 C16 C36 151.9(4) . . . . ?
C18 C17 C16 C38 -77.4(6) . . . . ?
C18 C17 C16 C41 -18.9(13) . . . . ?
C18 C17 C16 C40 81.2(16) . . . . ?
C18 C17 C16 C37 -121.9(15) . . . . ?
C23 C22 C24 C25 91.2(2) . . . . ?
C23 C17 C16 C39 -149.8(4) . . . . ?
C23 C17 C16 C36 -31.8(5) . . . . ?
C23 C17 C16 C38 98.9(5) . . . . ?
C23 C17 C16 C41 157.4(13) . . . . ?
C23 C17 C16 C40 -102.4(16) . . . . ?
C23 C17 C16 C37 54.5(15) . . . . ?
C26 C25 C24 C22 86.8(2) . . . . ?
C26 C27 C00Q C12 -85.5(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C4 C5 C6 C2 -0.3(3) . . . . ?
C4 C5 C6 C67 -177.58(18) . . . . ?
C4 C3 C1 C2 -0.7(4) . . . . ?
C4 C3 C1 C15 179.4(2) . . . . ?
C13 C12 C00Q C27 93.1(2) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
C13 C8 C67 C6 -91.2(3) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C10 C11 C12 C00Q 177.3(2) . . . . ?
C6 C5 C4 C3 0.2(3) . . . . ?
C6 C5 C4 C20 178.98(18) . . . . ?
C6 C2 C1 C3 0.6(4) . . . . ?
C6 C2 C1 C15 -179.6(2) . . . . ?
C00Q C12 C13 O2 5.2(3) . . . . ?
C00Q C12 C13 C8 -176.61(18) . . . . ?
C00Q C27 C28 C29 -179.1(2) . . . . ?
C29 C30 C25 C24 179.4(2) . . . . ?
C29 C30 C25 C26 0.0(3) . . . . ?
C9 C10 C14 C57 -42.1(6) . . . . ?
C9 C10 C14 C48 -175.7(6) . . . . ?
C9 C10 C14 C60 72.6(5) . . . . ?
C9 C10 C14 C59 -127.9(9) . . . . ?
C9 C10 C14 C58 -7.4(15) . . . . ?
C9 C10 C14 C54 126.7(9) . . . . ?
C9 C8 C67 C6 85.6(3) . . . . ?
C3 C4 C20 C19 89.0(2) . . . . ?
C3 C1 C15 C66 57.9(7) . . . . ?
C3 C1 C15 C65 -65.8(6) . . . . ?
C3 C1 C15 C32 -179.4(6) . . . . ?
C3 C1 C15 C45 -8.1(15) . . . . ?
C3 C1 C15 C46 104.1(12) . . . . ?
C3 C1 C15 C47 -127.6(15) . . . . ?
C2 C6 C67 C8 -90.8(3) . . . . ?
C2 C1 C15 C66 -122.0(6) . . . . ?
C2 C1 C15 C65 114.4(5) . . . . ?
C2 C1 C15 C32 0.7(6) . . . . ?
C2 C1 C15 C45 172.1(15) . . . . ?
C2 C1 C15 C46 -75.8(12) . . . . ?
C2 C1 C15 C47 52.5(16) . . . . ?
C20 C19 C18 C17 178.3(2) . . . . ?
C20 C4 C3 C1 -178.4(2) . . . . ?
C67 C6 C2 C1 177.1(2) . . . . ?
C67 C8 C9 C10 -175.7(2) . . . . ?
C28 C27 C00Q C12 93.9(2) . . . . ?
C28 C29 C31 C62 171.5(4) . . . . ?
C28 C29 C31 C43 -62.0(4) . . . . ?
C28 C29 C31 C33 54.6(4) . . . . ?
C28 C29 C31 C63 -6.0(15) . . . . ?
C28 C29 C31 C34 115.1(15) . . . . ?
C28 C29 C31 C35 -139.0(13) . . . . ?
C14 C10 C9 C8 -177.9(3) . . . . ?
C31 C29 C28 C27 -178.3(2) . . . . ?
C53 N7 C51 C52 40.0(10) . . . . ?
C53 N7 C49 C50 -170.0(8) . . . . ?
C51 N7 C53 C44 167.1(8) . . . . ?
C51 N7 C49 C50 66.9(10) . . . . ?
C49 N7 C53 C44 43.0(10) . . . . ?
C49 N7 C51 C52 178.5(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 302 electrons were 
found in a volume of 1462Å³ in 1 void per unit cell. 
This is consistent with the presence of 9[C3H8O] per Formula Unit 
which account for 306 electrons per unit cell.
;
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 -0.086 0.035 0.182 150.9 44.6 ?
2 0.086 -0.035 0.818 150.9 44.9 ?
3 -0.086 0.465 0.682 150.9 44.6 ?
4 0.086 0.535 0.318 150.9 44.9 ?
5 0.500 0.000 0.500 428.7 61.2 ?
6 0.500 0.500 0.000 428.7 61.2 ?
7 0.269 -0.013 0.121 10.6 0.0 ?
8 0.269 0.513 0.621 10.6 0.0 ?
9 0.731 0.013 0.879 10.6 0.0 ?
10 0.731 0.487 0.379 10.6 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'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# 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_Ti2-MeOH
_database_code_depnum_ccdc_archive 'CCDC 2101663'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_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         'C90 H110 O10 Ti2, 4[CH4O]'
_chemical_formula_sum            'C94 H126 O14 Ti2'
_chemical_formula_weight         1575.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONTi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.8135(4)
_cell_length_b                   22.9853(4)
_cell_length_c                   23.1531(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.0212(17)
_cell_angle_gamma                90
_cell_volume                     10313.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30285
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.7450
_cell_measurement_theta_min      2.7140
_shelx_estimated_absorpt_T_max   0.489
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            102523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.435
_diffrn_reflns_theta_min         2.675
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  30.00   0.50    5.22    --   47.45 -44.00 -21.00   52
  2  ω     38.00  85.00   0.50   16.00    --  107.75 -77.00  60.00   94
  3  ω     75.00 102.00   0.50   16.00    --  107.75-125.00   0.00   54
  4  ω     45.00  71.00   0.50   16.00    --  107.75 -61.00 -90.00   52
  5  ω     59.00  98.00   0.50   16.00    --  107.75 -77.00-120.00   78
  6  ω     81.00 106.00   0.50   16.00    --  107.75 -77.00-180.00   50
  7  ω     43.00 103.00   0.50   16.00    --  107.75 -77.00-150.00  120
  8  ω     67.00 128.00   0.50   16.00    --  107.75   0.00 -60.00  122
  9  ω    113.00 176.00   0.50   16.00    --  107.75  45.00-120.00  126
 10  ω    130.00 163.00   0.50   16.00    --  107.75 125.00 -60.00   66
 11  ω     93.00 146.00   0.50   16.00    --  107.75  61.00  30.00  106
 12  ω    143.00 168.00   0.50   16.00    --  107.75  15.00  60.00   50
 13  ω     98.00 126.00   0.50   16.00    --  107.75  15.00  60.00   56
 14  ω     98.00 175.00   0.50   16.00    --  107.75  44.00 128.00  154
 15  ω     92.00 125.00   0.50   16.00    --  107.75 125.00 -60.00   66
 16  ω     52.00 112.00   0.50    5.22    --   47.45  44.00 128.00  120
 17  ω     40.00  67.00   0.50   16.00    --  107.75 -61.00 120.00   54
 18  ω     50.00 103.00   0.50   16.00    --  107.75 -77.00 120.00  106
 19  ω     40.00  99.00   0.50   16.00    --  107.75 -77.00  90.00  118
 20  ω     43.00  69.00   0.50   16.00    --  107.75 -61.00  30.00   52
 21  ω     40.00 105.00   0.50   16.00    --  107.75 -77.00 -30.00  130
 22  ω     35.00  92.00   0.50   16.00    --  107.75 -94.00 -30.00  114
 23  ω     35.00  71.00   0.50   16.00    --  107.75 -61.00-150.00   72
 24  ω     38.00  64.00   0.50   16.00    --  107.75 -61.00-120.00   52
 25  ω     46.00  71.00   0.50   16.00    --  107.75 -61.00-180.00   50
 26  ω     37.00  62.00   0.50   16.00    --  107.75 -61.00 -30.00   50
 27  ω     35.00  64.00   0.50   16.00    --  107.75 -77.00  30.00   58
 28  ω     35.00  61.00   0.50   16.00    --  107.75-125.00   0.00   52
 29  ω    -31.00  20.00   0.50    5.22    --  -47.45  44.00 128.00  102
 30  ω    -49.00 -18.00   0.50   16.00    --  -86.25  44.00 128.00   62
 31  ω    -89.00 -48.00   0.50    5.22    --  -47.45 125.00 -30.00   82
 32  ω    -50.00 -16.00   0.50   16.00    --  -86.25  45.00 -60.00   68
 33  ω    -26.00  26.00   0.50    5.22    --  -47.45  19.00 -60.00  104
 34  ω   -117.00 -34.00   0.50    5.22    --  -47.45 -44.00 -21.00  166
 35  ω   -116.00 -71.00   0.50    5.22    --  -47.45-125.00 -60.00   90
 36  ω   -140.00-115.00   0.50   16.00    --  -86.25 -44.00 -21.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0747373000
_diffrn_orient_matrix_UB_12      0.0223129000
_diffrn_orient_matrix_UB_13      -0.0174656000
_diffrn_orient_matrix_UB_21      0.0171919000
_diffrn_orient_matrix_UB_22      0.0300832000
_diffrn_orient_matrix_UB_23      -0.0546551000
_diffrn_orient_matrix_UB_31      -0.0206880000
_diffrn_orient_matrix_UB_32      -0.0556299000
_diffrn_orient_matrix_UB_33      -0.0365612000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15750
_reflns_number_total             21636
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         21636
_refine_ls_number_restraints     314
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1236P)²+0.7802P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2004
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2
 1.55 with sigma of 0.01
 C4-C2
 1.45 with sigma of 0.01
 C5-C2
 1.45 with sigma of 0.01
 C4-C1
 2.2 with sigma of 0.01
2. Rigid bond restraints
 C9, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C79, C95A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O13, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C33, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C41, C81
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C54, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C56, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C56, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C58, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C60, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C68, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C33, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C36, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C83, C84
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C89, C78A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C70, C74A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C79 \\sim C95A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C89 \\sim C78A: 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 \\sim C7: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C70 \\sim C74A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C86) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C4B) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C90A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C88A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C80A)
\\sim Ueq, Uanis(C86A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C94A) \\sim Ueq, Uanis(C95A) \\sim Ueq, Uanis(C96A) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C74A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=1-FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=FVAR(1)
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(2)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(2)
 Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(3)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(3)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=Sof(H1C)=1-FVAR(4)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(4)
 Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=
 Sof(H78F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(5)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=Sof(C86A)=Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(6)
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(6)
 Sof(C96A)=Sof(H96D)=Sof(H96E)=Sof(H96F)=Sof(C94A)=Sof(H94D)=Sof(H94E)=
 Sof(H94F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(7)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(7)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=
 Sof(H74F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(8)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(8)
5.a Riding coordinates:
 C47(H47A,H47B,H47C), C4A(H4AA,H4AB,H4AC), C74A(H74D,H74E,H74F)
5.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C28(H28A,H28B), C42(H42A,H42B), C35(H35A,H35B), C61(H61A,
 H61B), C49(H49A,H49B), C57(H57A,H57B), C73(H73A,H73B)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C65(H65), C83(H83), C69(H69), C63(H63), C85(H85), C82(H82),
 C37(H37), C67(H67), C81(H81), C75(H75), C77(H77), C39(H39), C20(H20), C32(H32),
  C34(H34)
5.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C74(H74A,H74B,H74C), C16(H16A,H16B,H16C), C78(H78A,H78B,H78C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C7(H7A,
 H7B,H7C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C95(H95A,H95B,H95C),
 C80(H80A,H80B,H80C), C86(H86A,H86B,H86C), C24(H24A,H24B,H24C), C5(H5A,H5B,H5C),
  C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C6A(H6AA,H6AB,
 H6AC), C5A(H5AA,H5AB,H5AC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,
 H6BB,H6BC), C12A(H12D,H12E,H12F), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C90A(H90D,
 H90E,H90F), C22A(H22D,H22E,H22F), C16A(H16D,H16E,H16F), C4(H4A,H4B,H4C),
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C88A(H88D,H88E,H88F), C78A(H78D,H78E,H78F),
 C15A(H15D,H15E,H15F), C24A(H24D,H24E,H24F), C80A(H80D,H80E,H80F), C86A(H86D,
 H86E,H86F), C96A(H96D,H96E,H96F), C94A(H94D,H94E,H94F), C95A(H95D,H95E,H95F),
 C18A(H18D,H18E,H18F), C14A(H14D,H14E,H14F)
;
_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 0.55625(2) 0.20678(2) 0.35636(2) 0.05031(11) Uani 1 1 d . . . . .
Ti2 Ti 0.40401(2) 0.26325(2) 0.35706(2) 0.05078(11) Uani 1 1 d . . . . .
O13 O 0.45476(7) 0.20335(6) 0.31867(6) 0.0511(3) Uani 1 1 d . U . . .
O4 O 0.63845(8) 0.22902(6) 0.39871(6) 0.0527(3) Uani 1 1 d . . . . .
O1 O 0.50529(7) 0.26541(6) 0.39595(6) 0.0508(3) Uani 1 1 d . . . . .
O9 O 0.32215(8) 0.24293(6) 0.31268(6) 0.0532(3) Uani 1 1 d . . . . .
O8 O 0.37707(8) 0.20166(6) 0.41987(6) 0.0532(3) Uani 1 1 d . . . . .
O7 O 0.40816(8) 0.32823(6) 0.29758(7) 0.0545(3) Uani 1 1 d . . . . .
O6 O 0.55487(8) 0.14271(7) 0.41689(7) 0.0580(4) Uani 1 1 d . . . . .
O5 O 0.57803(8) 0.15201(7) 0.30795(7) 0.0581(4) Uani 1 1 d . . . . .
O10 O 0.38413(8) 0.31745(6) 0.40653(6) 0.0547(3) Uani 1 1 d . . . . .
O12 O 0.57882(8) 0.26681(7) 0.29107(6) 0.0561(4) Uani 1 1 d . . . . .
C30 C 0.69262(11) 0.25188(9) 0.43635(9) 0.0490(4) Uani 1 1 d . . . . .
C29 C 0.72640(11) 0.29975(9) 0.41883(9) 0.0505(4) Uani 1 1 d . . . . .
C48 C 0.37153(12) 0.34440(10) 0.50203(10) 0.0556(5) Uani 1 1 d . . . . .
C66 C 0.38069(11) 0.35957(9) 0.44564(9) 0.0525(5) Uani 1 1 d . . . . .
C52 C 0.25396(12) 0.18580(10) 0.40077(10) 0.0556(5) Uani 1 1 d . . . . .
C71 C 0.61272(12) 0.10754(10) 0.42995(11) 0.0599(5) Uani 1 1 d . . . . .
C51 C 0.31313(12) 0.21138(9) 0.43472(9) 0.0511(5) Uani 1 1 d . . . . .
C55 C 0.26805(11) 0.22148(10) 0.27353(9) 0.0517(5) Uani 1 1 d . . . . .
C36 C 0.66858(14) 0.12266(12) 0.47467(11) 0.0665(6) Uani 1 1 d . U . . .
C44 C 0.64256(12) 0.25909(10) 0.27578(9) 0.0533(5) Uani 1 1 d . . . . .
C59 C 0.35054(12) 0.36424(9) 0.28488(10) 0.0534(5) Uani 1 1 d . . . . .
C50 C 0.30821(12) 0.24875(10) 0.48137(9) 0.0545(5) Uani 1 1 d . . . . .
C31 C 0.71283(12) 0.22739(11) 0.49257(9) 0.0563(5) Uani 1 1 d . . . . .
C26 C 0.78337(12) 0.32133(11) 0.45797(9) 0.0577(5) Uani 1 1 d . . . . .
H26 H 0.8073 0.3536 0.4462 0.069 Uiso 1 1 calc R U . . .
C46 C 0.70073(12) 0.28745(10) 0.30782(9) 0.0545(5) Uani 1 1 d . . . . .
C65 C 0.36374(13) 0.38878(11) 0.54073(11) 0.0626(6) Uani 1 1 d . . . . .
H65 H 0.3560 0.3790 0.5787 0.075 Uiso 1 1 calc R U . . .
C64 C 0.36693(14) 0.44739(11) 0.52547(12) 0.0674(6) Uani 1 1 d . . . . .
C60 C 0.34737(13) 0.41404(9) 0.31857(10) 0.0586(5) Uani 1 1 d . U . . .
C62 C 0.38788(13) 0.41725(10) 0.43005(10) 0.0583(5) Uani 1 1 d . . . . .
C23 C 0.57809(12) 0.10961(10) 0.26806(11) 0.0595(5) Uani 1 1 d . . . . .
C83 C 0.19096(14) 0.19825(12) 0.41444(12) 0.0666(6) Uani 1 1 d . U . . .
H83 H 0.1507 0.1809 0.3914 0.080 Uiso 1 1 calc R U . . .
C41 C 0.58411(12) 0.12488(11) 0.21112(11) 0.0638(6) Uani 1 1 d . U . . .
C53 C 0.25634(13) 0.14600(10) 0.34910(10) 0.0602(5) Uani 1 1 d . . . . .
H53A H 0.2273 0.1114 0.3517 0.072 Uiso 1 1 calc R U . . .
H53B H 0.3044 0.1324 0.3521 0.072 Uiso 1 1 calc R U . . .
C25 C 0.80693(13) 0.29768(13) 0.51372(10) 0.0662(6) Uani 1 1 d . . . . .
C56 C 0.25092(12) 0.24656(10) 0.21745(9) 0.0556(5) Uani 1 1 d . U . . .
C43 C 0.64851(13) 0.22099(11) 0.23014(10) 0.0609(5) Uani 1 1 d . . . . .
C69 C 0.19423(13) 0.22504(12) 0.17829(11) 0.0653(5) Uani 1 1 d . U . . .
H69 H 0.1817 0.2421 0.1402 0.078 Uiso 1 1 calc R U . . .
C28 C 0.69810(13) 0.32702(10) 0.35925(9) 0.0545(5) Uani 1 1 d . . . . .
H28A H 0.6496 0.3386 0.3574 0.065 Uiso 1 1 calc R U . . .
H28B H 0.7247 0.3627 0.3554 0.065 Uiso 1 1 calc R U . . .
C68 C 0.15464(13) 0.17921(12) 0.19255(11) 0.0675(6) Uani 1 1 d . U . . .
C63 C 0.38068(14) 0.46001(10) 0.47046(12) 0.0656(6) Uani 1 1 d . . . . .
H63 H 0.3853 0.4996 0.4601 0.079 Uiso 1 1 calc R U . . .
C42 C 0.58670(14) 0.18821(12) 0.19502(10) 0.0666(6) Uani 1 1 d . . . . .
H42A H 0.5440 0.2074 0.2011 0.080 Uiso 1 1 calc R U . . .
H42B H 0.5875 0.1911 0.1525 0.080 Uiso 1 1 calc R U . . .
C58 C 0.29554(13) 0.34938(10) 0.23883(10) 0.0563(5) Uani 1 1 d . U . . .
C85 C 0.24340(14) 0.25903(12) 0.49303(11) 0.0658(6) Uani 1 1 d . . . . .
H85 H 0.2400 0.2839 0.5251 0.079 Uiso 1 1 calc R U . . .
C82 C 0.76996(13) 0.25105(12) 0.52988(10) 0.0649(6) Uani 1 1 d . . . . .
H82 H 0.7846 0.2348 0.5682 0.078 Uiso 1 1 calc R U . . .
C35 C 0.67001(14) 0.17860(12) 0.51066(10) 0.0657(6) Uani 1 1 d . . . . .
H35A H 0.6221 0.1926 0.5070 0.079 Uiso 1 1 calc R U . . .
H35B H 0.6883 0.1694 0.5528 0.079 Uiso 1 1 calc R U . . .
C61 C 0.40421(14) 0.43059(10) 0.37009(11) 0.0622(6) Uani 1 1 d . . . . .
H61A H 0.4135 0.4728 0.3679 0.075 Uiso 1 1 calc R U . . .
H61B H 0.4468 0.4096 0.3667 0.075 Uiso 1 1 calc R U . . .
C54 C 0.23174(12) 0.17453(10) 0.28931(10) 0.0554(5) Uani 1 1 d . U . . .
C49 C 0.36953(13) 0.28060(10) 0.51729(9) 0.0582(5) Uani 1 1 d . . . . .
H49A H 0.4124 0.2618 0.5110 0.070 Uiso 1 1 calc R U . . .
H49B H 0.3685 0.2768 0.5597 0.070 Uiso 1 1 calc R U . . .
C84 C 0.18371(15) 0.23511(13) 0.46062(13) 0.0744(7) Uani 1 1 d . U . . .
C37 C 0.76342(14) 0.27728(13) 0.29298(11) 0.0703(7) Uani 1 1 d . . . . .
H37 H 0.8031 0.2963 0.3150 0.084 Uiso 1 1 calc R U . . .
C67 C 0.17506(13) 0.15414(11) 0.24819(11) 0.0643(6) Uani 1 1 d . U . . .
H67 H 0.1496 0.1221 0.2584 0.077 Uiso 1 1 calc R U . . .
C19 C 0.57043(13) 0.05230(11) 0.28431(13) 0.0695(7) Uani 1 1 d . . . . .
C57 C 0.29523(14) 0.29504(11) 0.20193(10) 0.0616(5) Uani 1 1 d . U . . .
H57A H 0.2787 0.3053 0.1598 0.074 Uiso 1 1 calc R U . . .
H57B H 0.3432 0.2807 0.2067 0.074 Uiso 1 1 calc R U . . .
C76 C 0.23251(15) 0.43502(12) 0.26121(14) 0.0757(7) Uani 1 1 d . . . . .
C81 C 0.58420(15) 0.08050(14) 0.17058(13) 0.0801(8) Uani 1 1 d . U . . .
H81 H 0.5887 0.0902 0.1317 0.096 Uiso 1 1 calc R U . . .
C75 C 0.23794(14) 0.38536(12) 0.22791(12) 0.0705(6) Uani 1 1 d . U . . .
H75 H 0.2007 0.3757 0.1964 0.085 Uiso 1 1 calc R U . . .
C77 C 0.28795(16) 0.44820(11) 0.30567(13) 0.0720(7) Uani 1 1 d . U . . .
H77 H 0.2857 0.4821 0.3287 0.086 Uiso 1 1 calc R U . . .
C72 C 0.61543(15) 0.05684(11) 0.39593(13) 0.0712(7) Uani 1 1 d . . . . .
C39 C 0.71212(16) 0.21285(15) 0.21710(12) 0.0792(8) Uani 1 1 d . . . . .
H39 H 0.7160 0.1871 0.1859 0.095 Uiso 1 1 calc R U . . .
C20 C 0.57094(16) 0.00866(13) 0.24186(16) 0.0844(9) Uani 1 1 d . . . . .
H20 H 0.5664 -0.0309 0.2523 0.101 Uiso 1 1 calc R U . . .
C89 C 0.35471(19) 0.49623(13) 0.56710(14) 0.0830(8) Uani 1 1 d . U . . .
C21 C 0.57798(16) 0.02215(15) 0.18492(16) 0.0895(10) Uani 1 1 d . . . . .
C40 C 0.42416(15) 0.16521(14) 0.27321(14) 0.0883(10) Uani 1 1 d . U . . .
H40A H 0.4273 0.1819 0.2349 0.132 Uiso 1 1 calc R U . . .
H40B H 0.3755 0.1594 0.2747 0.132 Uiso 1 1 calc R U . . .
H40C H 0.4483 0.1277 0.2784 0.132 Uiso 1 1 calc R U . . .
C38 C 0.77125(16) 0.24054(17) 0.24740(13) 0.0876(9) Uani 1 1 d . . . . .
C73 C 0.55783(15) 0.03945(11) 0.34564(14) 0.0746(7) Uani 1 1 d . . . . .
H73A H 0.5153 0.0599 0.3502 0.090 Uiso 1 1 calc R U . . .
H73B H 0.5495 -0.0028 0.3486 0.090 Uiso 1 1 calc R U . . .
C32 C 0.72480(17) 0.08572(15) 0.48749(16) 0.0898(8) Uani 1 1 d . U . . .
H32 H 0.7621 0.0957 0.5189 0.108 Uiso 1 1 calc R U . . .
C70 C 0.09173(17) 0.15739(16) 0.14711(14) 0.0886(9) Uani 1 1 d . U . . .
C47 C 0.53535(15) 0.30225(13) 0.44355(13) 0.0791(8) Uani 1 1 d . . . . .
H47A H 0.5528 0.2786 0.4788 0.119 Uiso 1 1 d R U . . .
H47B H 0.5005 0.3295 0.4518 0.119 Uiso 1 1 d R U . . .
H47C H 0.5735 0.3240 0.4330 0.119 Uiso 1 1 d R U . . .
C27 C 0.86964(16) 0.32243(18) 0.55710(12) 0.0925(10) Uani 1 1 d . . . . .
C87 C 0.11315(19) 0.2491(2) 0.4741(2) 0.1100(13) Uani 1 1 d . . . . .
C79 C 0.1673(2) 0.47251(16) 0.2472(2) 0.1098(12) Uani 1 1 d . U . . .
C34 C 0.67318(19) 0.02171(14) 0.41082(17) 0.0942(10) Uani 1 1 d . . . . .
H34 H 0.6749 -0.0130 0.3889 0.113 Uiso 1 1 calc R U . . .
C45 C 0.5779(2) -0.02593(19) 0.1383(2) 0.1168(14) Uani 1 1 d . . . . .
C33 C 0.7290(2) 0.03491(16) 0.45651(19) 0.1081(12) Uani 1 1 d . U . . .
C14 C 0.0440(2) 0.2066(2) 0.1248(3) 0.131(2) Uani 0.900(5) 1 d . . P A 1
H14A H 0.0329 0.2278 0.1583 0.196 Uiso 0.900(5) 1 calc R U P A 1
H14B H 0.0015 0.1913 0.1001 0.196 Uiso 0.900(5) 1 calc R U P A 1
H14C H 0.0664 0.2330 0.1014 0.196 Uiso 0.900(5) 1 calc R U P A 1
C2 C 0.8419(2) 0.2329(3) 0.2312(2) 0.1408(19) Uani 1 1 d D U . . .
C18 C 0.0524(3) 0.1096(3) 0.1719(3) 0.148(3) Uani 0.900(5) 1 d . . P A 1
H18A H 0.0827 0.0761 0.1832 0.221 Uiso 0.900(5) 1 calc R U P A 1
H18B H 0.0123 0.0978 0.1417 0.221 Uiso 0.900(5) 1 calc R U P A 1
H18C H 0.0368 0.1243 0.2066 0.221 Uiso 0.900(5) 1 calc R U P A 1
C22 C 0.9097(5) 0.3653(4) 0.5292(3) 0.131(4) Uani 0.728(10) 1 d . U P B 1
H22A H 0.8814 0.3999 0.5173 0.197 Uiso 0.728(10) 1 calc R U P B 1
H22B H 0.9223 0.3477 0.4944 0.197 Uiso 0.728(10) 1 calc R U P B 1
H22C H 0.9516 0.3763 0.5576 0.197 Uiso 0.728(10) 1 calc R U P B 1
C74 C 0.1175(3) 0.1317(3) 0.0939(2) 0.138(2) Uani 0.900(5) 1 d . . P A 1
H74A H 0.1427 0.1616 0.0769 0.206 Uiso 0.900(5) 1 calc R U P A 1
H74B H 0.0780 0.1185 0.0640 0.206 Uiso 0.900(5) 1 calc R U P A 1
H74C H 0.1482 0.0987 0.1072 0.206 Uiso 0.900(5) 1 calc R U P A 1
C16 C 0.8446(4) 0.3498(4) 0.6080(3) 0.125(3) Uani 0.728(10) 1 d . . P B 1
H16A H 0.8841 0.3640 0.6372 0.187 Uiso 0.728(10) 1 calc R U P B 1
H16B H 0.8194 0.3207 0.6262 0.187 Uiso 0.728(10) 1 calc R U P B 1
H16C H 0.8138 0.3823 0.5934 0.187 Uiso 0.728(10) 1 calc R U P B 1
C78 C 0.3384(5) 0.4738(2) 0.6246(2) 0.126(3) Uani 0.757(9) 1 d . . P C 1
H78A H 0.2937 0.4538 0.6163 0.189 Uiso 0.757(9) 1 calc R U P C 1
H78B H 0.3366 0.5065 0.6513 0.189 Uiso 0.757(9) 1 calc R U P C 1
H78C H 0.3744 0.4465 0.6433 0.189 Uiso 0.757(9) 1 calc R U P C 1
C88 C 0.2931(4) 0.5314(3) 0.5369(3) 0.131(3) Uani 0.757(9) 1 d . . P C 1
H88A H 0.3045 0.5523 0.5033 0.196 Uiso 0.757(9) 1 calc R U P C 1
H88B H 0.2808 0.5593 0.5649 0.196 Uiso 0.757(9) 1 calc R U P C 1
H88C H 0.2540 0.5053 0.5228 0.196 Uiso 0.757(9) 1 calc R U P C 1
C90 C 0.9176(3) 0.2694(3) 0.5835(3) 0.123(3) Uani 0.728(10) 1 d . . P B 1
H90A H 0.9320 0.2483 0.5513 0.184 Uiso 0.728(10) 1 calc R U P B 1
H90B H 0.8920 0.2431 0.6044 0.184 Uiso 0.728(10) 1 calc R U P B 1
H90C H 0.9585 0.2841 0.6110 0.184 Uiso 0.728(10) 1 calc R U P B 1
C91 C 0.7918(3) -0.0067(3) 0.4727(3) 0.170(3) Uani 1 1 d . U . . .
C3 C 0.8463(5) 0.1762(5) 0.1977(5) 0.156(4) Uani 0.655(8) 1 d . U P D 1
H3A H 0.8462 0.1431 0.2244 0.233 Uiso 0.655(8) 1 calc R U P D 1
H3B H 0.8890 0.1758 0.1826 0.233 Uiso 0.655(8) 1 calc R U P D 1
H3C H 0.8066 0.1733 0.1646 0.233 Uiso 0.655(8) 1 calc R U P D 1
C15 C 0.4192(4) 0.5327(3) 0.5827(4) 0.132(3) Uani 0.757(9) 1 d . . P C 1
H15A H 0.4575 0.5086 0.6035 0.199 Uiso 0.757(9) 1 calc R U P C 1
H15B H 0.4115 0.5650 0.6082 0.199 Uiso 0.757(9) 1 calc R U P C 1
H15C H 0.4306 0.5483 0.5465 0.199 Uiso 0.757(9) 1 calc R U P C 1
C7 C 0.9002(5) 0.2308(6) 0.2847(5) 0.156(4) Uani 0.655(8) 1 d . U P D 1
H7A H 0.8977 0.2650 0.3096 0.233 Uiso 0.655(8) 1 calc R U P D 1
H7B H 0.9445 0.2307 0.2721 0.233 Uiso 0.655(8) 1 calc R U P D 1
H7C H 0.8963 0.1954 0.3074 0.233 Uiso 0.655(8) 1 calc R U P D 1
C94 C 0.1699(5) 0.5242(4) 0.2881(4) 0.183(5) Uani 0.850(9) 1 d . . P E 1
H94A H 0.1270 0.5465 0.2772 0.275 Uiso 0.850(9) 1 calc R U P E 1
H94B H 0.2091 0.5491 0.2848 0.275 Uiso 0.850(9) 1 calc R U P E 1
H94C H 0.1753 0.5105 0.3289 0.275 Uiso 0.850(9) 1 calc R U P E 1
C96 C 0.1053(3) 0.4339(3) 0.2494(5) 0.182(4) Uani 0.850(9) 1 d . . P E 1
H96A H 0.1077 0.4207 0.2900 0.272 Uiso 0.850(9) 1 calc R U P E 1
H96B H 0.1057 0.4001 0.2236 0.272 Uiso 0.850(9) 1 calc R U P E 1
H96C H 0.0627 0.4561 0.2358 0.272 Uiso 0.850(9) 1 calc R U P E 1
C95 C 0.1576(4) 0.4963(3) 0.1854(3) 0.173(4) Uani 0.850(9) 1 d . . P E 1
H95A H 0.1131 0.5164 0.1751 0.259 Uiso 0.850(9) 1 calc R U P E 1
H95B H 0.1586 0.4642 0.1577 0.259 Uiso 0.850(9) 1 calc R U P E 1
H95C H 0.1949 0.5237 0.1833 0.259 Uiso 0.850(9) 1 calc R U P E 1
C80 C 0.0552(6) 0.2173(9) 0.4346(7) 0.183(6) Uani 0.550(12) 1 d . U P F 1
H80A H 0.0652 0.1755 0.4360 0.274 Uiso 0.550(12) 1 calc R U P F 1
H80B H 0.0505 0.2314 0.3939 0.274 Uiso 0.550(12) 1 calc R U P F 1
H80C H 0.0122 0.2244 0.4480 0.274 Uiso 0.550(12) 1 calc R U P F 1
C86 C 0.1149(5) 0.2294(7) 0.5401(5) 0.151(5) Uani 0.550(12) 1 d . U P F 1
H86A H 0.0688 0.2337 0.5488 0.226 Uiso 0.550(12) 1 calc R U P F 1
H86B H 0.1477 0.2538 0.5672 0.226 Uiso 0.550(12) 1 calc R U P F 1
H86C H 0.1293 0.1886 0.5451 0.226 Uiso 0.550(12) 1 calc R U P F 1
C24 C 0.1030(7) 0.3127(6) 0.4723(10) 0.185(6) Uani 0.550(12) 1 d . U P F 1
H24A H 0.0953 0.3262 0.4313 0.277 Uiso 0.550(12) 1 calc R U P F 1
H24B H 0.1440 0.3317 0.4956 0.277 Uiso 0.550(12) 1 calc R U P F 1
H24C H 0.0627 0.3224 0.4889 0.277 Uiso 0.550(12) 1 calc R U P F 1
C5 C 0.8491(5) 0.2817(5) 0.1879(5) 0.180(4) Uani 0.655(8) 1 d D U P D 1
H5A H 0.8098 0.2806 0.1543 0.271 Uiso 0.655(8) 1 calc R U P D 1
H5B H 0.8920 0.2764 0.1737 0.271 Uiso 0.655(8) 1 calc R U P D 1
H5C H 0.8502 0.3193 0.2079 0.271 Uiso 0.655(8) 1 calc R U P D 1
C10 C 0.7936(10) -0.0529(8) 0.4281(10) 0.221(8) Uani 0.586(15) 1 d . U P G 1
H10A H 0.7498 -0.0742 0.4204 0.331 Uiso 0.586(15) 1 calc R U P G 1
H10B H 0.8316 -0.0798 0.4431 0.331 Uiso 0.586(15) 1 calc R U P G 1
H10C H 0.8007 -0.0351 0.3914 0.331 Uiso 0.586(15) 1 calc R U P G 1
C11 C 0.8579(6) 0.0319(7) 0.4715(10) 0.206(7) Uani 0.586(15) 1 d . U P G 1
H11A H 0.8503 0.0546 0.4349 0.309 Uiso 0.586(15) 1 calc R U P G 1
H11B H 0.8981 0.0066 0.4735 0.309 Uiso 0.586(15) 1 calc R U P G 1
H11C H 0.8662 0.0583 0.5055 0.309 Uiso 0.586(15) 1 calc R U P G 1
C12 C 0.7901(10) -0.0328(8) 0.5353(8) 0.228(8) Uani 0.586(15) 1 d . U P G 1
H12A H 0.8016 -0.0023 0.5653 0.341 Uiso 0.586(15) 1 calc R U P G 1
H12B H 0.8238 -0.0645 0.5443 0.341 Uiso 0.586(15) 1 calc R U P G 1
H12C H 0.7438 -0.0479 0.5353 0.341 Uiso 0.586(15) 1 calc R U P G 1
C4A C 0.5722(10) -0.0894(4) 0.1664(6) 0.147(6) Uani 0.442(12) 1 d . U P H 2
H4AA H 0.5762 -0.1194 0.1372 0.220 Uiso 0.442(12) 1 d R U P H 2
H4AB H 0.5275 -0.0931 0.1779 0.220 Uiso 0.442(12) 1 d R U P H 2
H4AC H 0.6094 -0.0944 0.2014 0.220 Uiso 0.442(12) 1 d R U P H 2
C6A C 0.6422(9) -0.0243(8) 0.1187(8) 0.159(7) Uani 0.442(12) 1 d . U P H 2
H6AA H 0.6806 -0.0234 0.1530 0.238 Uiso 0.442(12) 1 calc R U P H 2
H6AB H 0.6437 0.0106 0.0946 0.238 Uiso 0.442(12) 1 calc R U P H 2
H6AC H 0.6460 -0.0590 0.0950 0.238 Uiso 0.442(12) 1 calc R U P H 2
C5A C 0.5136(10) -0.0209(7) 0.0920(6) 0.151(7) Uani 0.442(12) 1 d . U P H 2
H5AA H 0.5111 -0.0532 0.0641 0.226 Uiso 0.442(12) 1 calc R U P H 2
H5AB H 0.5138 0.0161 0.0710 0.226 Uiso 0.442(12) 1 calc R U P H 2
H5AC H 0.4734 -0.0222 0.1106 0.226 Uiso 0.442(12) 1 calc R U P H 2
C4B C 0.5098(9) -0.0567(8) 0.1273(8) 0.201(8) Uani 0.558(12) 1 d . U P H 3
H4BA H 0.5063 -0.0823 0.0930 0.301 Uiso 0.558(12) 1 calc R U P H 3
H4BB H 0.4725 -0.0280 0.1196 0.301 Uiso 0.558(12) 1 calc R U P H 3
H4BC H 0.5062 -0.0798 0.1621 0.301 Uiso 0.558(12) 1 calc R U P H 3
C5B C 0.5857(9) 0.0005(5) 0.0763(4) 0.161(6) Uani 0.558(12) 1 d . . P H 3
H5BA H 0.6295 0.0217 0.0813 0.241 Uiso 0.558(12) 1 calc R U P H 3
H5BB H 0.5474 0.0271 0.0617 0.241 Uiso 0.558(12) 1 calc R U P H 3
H5BC H 0.5852 -0.0312 0.0479 0.241 Uiso 0.558(12) 1 calc R U P H 3
C6B C 0.6419(7) -0.0619(5) 0.1575(6) 0.159(5) Uani 0.558(12) 1 d . U P H 3
H6BA H 0.6439 -0.0764 0.1976 0.239 Uiso 0.558(12) 1 calc R U P H 3
H6BB H 0.6826 -0.0379 0.1569 0.239 Uiso 0.558(12) 1 calc R U P H 3
H6BC H 0.6409 -0.0948 0.1305 0.239 Uiso 0.558(12) 1 calc R U P H 3
C12A C 0.7585(12) -0.0724(7) 0.4725(12) 0.199(9) Uani 0.414(15) 1 d . U P G 2
H12D H 0.7162 -0.0707 0.4880 0.299 Uiso 0.414(15) 1 calc R U P G 2
H12E H 0.7918 -0.0983 0.4973 0.299 Uiso 0.414(15) 1 calc R U P G 2
H12F H 0.7478 -0.0875 0.4320 0.299 Uiso 0.414(15) 1 calc R U P G 2
C8 C 0.8273(12) -0.0055(14) 0.4174(13) 0.219(11) Uani 0.414(15) 1 d . U P G 2
H8A H 0.8706 -0.0274 0.4264 0.328 Uiso 0.414(15) 1 calc R U P G 2
H8B H 0.8369 0.0349 0.4081 0.328 Uiso 0.414(15) 1 calc R U P G 2
H8C H 0.7963 -0.0231 0.3833 0.328 Uiso 0.414(15) 1 calc R U P G 2
C9 C 0.8399(11) 0.0080(10) 0.5240(11) 0.202(9) Uani 0.414(15) 1 d . U P G 2
H9A H 0.8716 0.0376 0.5146 0.303 Uiso 0.414(15) 1 calc R U P G 2
H9B H 0.8661 -0.0267 0.5398 0.303 Uiso 0.414(15) 1 calc R U P G 2
H9C H 0.8157 0.0235 0.5535 0.303 Uiso 0.414(15) 1 calc R U P G 2
C90A C 0.9278(9) 0.3295(10) 0.5262(10) 0.101(5) Uani 0.272(10) 1 d . U P B 2
H90D H 0.9117 0.3502 0.4889 0.151 Uiso 0.272(10) 1 calc R U P B 2
H90E H 0.9454 0.2912 0.5182 0.151 Uiso 0.272(10) 1 calc R U P B 2
H90F H 0.9648 0.3519 0.5512 0.151 Uiso 0.272(10) 1 calc R U P B 2
C22A C 0.8506(9) 0.3979(9) 0.5632(9) 0.139(9) Uani 0.272(10) 1 d . . P B 2
H22D H 0.8906 0.4176 0.5872 0.209 Uiso 0.272(10) 1 calc R U P B 2
H22E H 0.8108 0.4021 0.5820 0.209 Uiso 0.272(10) 1 calc R U P B 2
H22F H 0.8397 0.4154 0.5238 0.209 Uiso 0.272(10) 1 calc R U P B 2
C16A C 0.8831(11) 0.3063(11) 0.6150(7) 0.120(7) Uani 0.272(10) 1 d . U P B 2
H16D H 0.8972 0.2654 0.6184 0.180 Uiso 0.272(10) 1 calc R U P B 2
H16E H 0.8414 0.3114 0.6311 0.180 Uiso 0.272(10) 1 calc R U P B 2
H16F H 0.9202 0.3306 0.6372 0.180 Uiso 0.272(10) 1 calc R U P B 2
C4 C 0.8387(10) 0.2078(9) 0.1743(5) 0.147(5) Uani 0.345(8) 1 d D U P D 2
H4A H 0.8196 0.1684 0.1735 0.220 Uiso 0.345(8) 1 calc R U P D 2
H4B H 0.8852 0.2061 0.1660 0.220 Uiso 0.345(8) 1 calc R U P D 2
H4C H 0.8090 0.2317 0.1443 0.220 Uiso 0.345(8) 1 calc R U P D 2
C6 C 0.8969(9) 0.2691(10) 0.2639(10) 0.146(5) Uani 0.345(8) 1 d . U P D 2
H6A H 0.8825 0.3099 0.2606 0.219 Uiso 0.345(8) 1 calc R U P D 2
H6B H 0.9385 0.2642 0.2478 0.219 Uiso 0.345(8) 1 calc R U P D 2
H6C H 0.9068 0.2575 0.3056 0.219 Uiso 0.345(8) 1 calc R U P D 2
C1 C 0.8634(11) 0.1728(7) 0.2639(8) 0.195(6) Uani 0.345(8) 1 d D U P D 2
H1A H 0.8485 0.1724 0.3017 0.293 Uiso 0.345(8) 1 calc R U P D 2
H1B H 0.9136 0.1682 0.2710 0.293 Uiso 0.345(8) 1 calc R U P D 2
H1C H 0.8412 0.1407 0.2392 0.293 Uiso 0.345(8) 1 calc R U P D 2
C88A C 0.2835(10) 0.4923(8) 0.5714(9) 0.110(6) Uani 0.243(9) 1 d . U P C 2
H88D H 0.2756 0.5165 0.6042 0.166 Uiso 0.243(9) 1 calc R U P C 2
H88E H 0.2721 0.4517 0.5784 0.166 Uiso 0.243(9) 1 calc R U P C 2
H88F H 0.2540 0.5059 0.5345 0.166 Uiso 0.243(9) 1 calc R U P C 2
C78A C 0.4064(11) 0.4886(8) 0.6272(7) 0.109(5) Uani 0.243(9) 1 d . U P C 2
H78D H 0.3961 0.4524 0.6460 0.164 Uiso 0.243(9) 1 calc R U P C 2
H78E H 0.4020 0.5216 0.6531 0.164 Uiso 0.243(9) 1 calc R U P C 2
H78F H 0.4536 0.4871 0.6205 0.164 Uiso 0.243(9) 1 calc R U P C 2
C15A C 0.3731(14) 0.5573(7) 0.5462(9) 0.113(6) Uani 0.243(9) 1 d . U P C 2
H15D H 0.4180 0.5557 0.5349 0.170 Uiso 0.243(9) 1 calc R U P C 2
H15E H 0.3750 0.5854 0.5783 0.170 Uiso 0.243(9) 1 calc R U P C 2
H15F H 0.3377 0.5694 0.5121 0.170 Uiso 0.243(9) 1 calc R U P C 2
C24A C 0.0670(7) 0.2756(8) 0.4182(6) 0.141(5) Uani 0.450(12) 1 d . U P F 2
H24D H 0.0638 0.2485 0.3851 0.212 Uiso 0.450(12) 1 calc R U P F 2
H24E H 0.0870 0.3124 0.4086 0.212 Uiso 0.450(12) 1 calc R U P F 2
H24F H 0.0207 0.2827 0.4256 0.212 Uiso 0.450(12) 1 calc R U P F 2
C80A C 0.0747(7) 0.1925(6) 0.4825(10) 0.163(7) Uani 0.450(12) 1 d . U P F 2
H80D H 0.0306 0.2020 0.4931 0.245 Uiso 0.450(12) 1 calc R U P F 2
H80E H 0.1029 0.1693 0.5141 0.245 Uiso 0.450(12) 1 calc R U P F 2
H80F H 0.0661 0.1701 0.4456 0.245 Uiso 0.450(12) 1 calc R U P F 2
C86A C 0.1153(7) 0.2935(9) 0.5230(7) 0.160(7) Uani 0.450(12) 1 d . U P F 2
H86D H 0.0682 0.3026 0.5270 0.240 Uiso 0.450(12) 1 calc R U P F 2
H86E H 0.1379 0.3291 0.5134 0.240 Uiso 0.450(12) 1 calc R U P F 2
H86F H 0.1413 0.2775 0.5603 0.240 Uiso 0.450(12) 1 calc R U P F 2
C96A C 0.1460(16) 0.4762(18) 0.3199(17) 0.134(12) Uani 0.150(9) 1 d . U P E 2
H96D H 0.1882 0.4829 0.3498 0.202 Uiso 0.150(9) 1 calc R U P E 2
H96E H 0.1249 0.4394 0.3283 0.202 Uiso 0.150(9) 1 calc R U P E 2
H96F H 0.1135 0.5081 0.3208 0.202 Uiso 0.150(9) 1 calc R U P E 2
C94A C 0.188(2) 0.5315(14) 0.2445(19) 0.126(11) Uani 0.150(9) 1 d . U P E 2
H94D H 0.1575 0.5564 0.2622 0.189 Uiso 0.150(9) 1 calc R U P E 2
H94E H 0.1847 0.5427 0.2032 0.189 Uiso 0.150(9) 1 calc R U P E 2
H94F H 0.2356 0.5360 0.2663 0.189 Uiso 0.150(9) 1 calc R U P E 2
C95A C 0.1144(16) 0.4479(12) 0.2067(17) 0.1104(17) Uani 0.150(9) 1 d . U P E 2
H95D H 0.0717 0.4696 0.2060 0.166 Uiso 0.150(9) 1 calc R U P E 2
H95E H 0.1081 0.4074 0.2178 0.166 Uiso 0.150(9) 1 calc R U P E 2
H95F H 0.1256 0.4490 0.1674 0.166 Uiso 0.150(9) 1 calc R U P E 2
C18A C 0.1030(18) 0.0969(13) 0.1374(16) 0.083(9) Uani 0.100(5) 1 d . U P A 2
H18D H 0.1478 0.0919 0.1263 0.124 Uiso 0.100(5) 1 calc R U P A 2
H18E H 0.0663 0.0823 0.1056 0.124 Uiso 0.100(5) 1 calc R U P A 2
H18F H 0.1027 0.0750 0.1737 0.124 Uiso 0.100(5) 1 calc R U P A 2
C74A C 0.0853(19) 0.1876(17) 0.0922(14) 0.0889(14) Uani 0.100(5) 1 d . U P A 2
H74D H 0.1297 0.1873 0.0798 0.133 Uiso 0.100(5) 1 d R U P A 2
H74E H 0.0710 0.2279 0.0966 0.133 Uiso 0.100(5) 1 d R U P A 2
H74F H 0.0505 0.1678 0.0624 0.133 Uiso 0.100(5) 1 d R U P A 2
C14A C 0.0324(15) 0.1677(16) 0.1731(14) 0.081(9) Uani 0.100(5) 1 d . U P A 2
H14D H 0.0359 0.1437 0.2085 0.121 Uiso 0.100(5) 1 calc R U P A 2
H14E H -0.0098 0.1576 0.1445 0.121 Uiso 0.100(5) 1 calc R U P A 2
H14F H 0.0309 0.2089 0.1838 0.121 Uiso 0.100(5) 1 calc R U P A 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 3.2869(5) . ?
Ti1 O13 2.0200(14) . ?
Ti1 O4 1.7916(15) . ?
Ti1 O1 2.0151(14) . ?
Ti1 O6 2.0371(16) . ?
Ti1 O5 1.7970(14) . ?
Ti1 O12 2.1611(16) . ?
Ti2 O13 2.0171(13) . ?
Ti2 O1 2.0218(15) . ?
Ti2 O9 1.7917(15) . ?
Ti2 O8 2.1741(15) . ?
Ti2 O7 2.0448(15) . ?
Ti2 O10 1.7909(14) . ?
O13 C40 1.406(3) . ?
O4 C30 1.341(2) . ?
O1 C47 1.419(3) . ?
O9 C55 1.345(3) . ?
O8 C51 1.398(3) . ?
O7 C59 1.391(3) . ?
O6 C71 1.384(3) . ?
O5 C23 1.343(3) . ?
O10 C66 1.337(2) . ?
O12 C44 1.392(3) . ?
C30 C29 1.392(3) . ?
C30 C31 1.398(3) . ?
C29 C26 1.384(3) . ?
C29 C28 1.513(3) . ?
C48 C66 1.399(3) . ?
C48 C65 1.387(3) . ?
C48 C49 1.511(3) . ?
C66 C62 1.389(3) . ?
C52 C51 1.398(3) . ?
C52 C83 1.380(4) . ?
C52 C53 1.514(3) . ?
C71 C36 1.393(4) . ?
C71 C72 1.414(4) . ?
C51 C50 1.399(3) . ?
C55 C56 1.396(3) . ?
C55 C54 1.387(3) . ?
C36 C35 1.529(4) . ?
C36 C32 1.383(4) . ?
C44 C46 1.395(3) . ?
C44 C43 1.396(3) . ?
C59 C60 1.394(3) . ?
C59 C58 1.399(3) . ?
C50 C85 1.386(3) . ?
C50 C49 1.511(3) . ?
C31 C82 1.384(3) . ?
C31 C35 1.517(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(3) . ?
C46 C28 1.508(3) . ?
C46 C37 1.376(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.398(4) . ?
C64 C63 1.388(4) . ?
C64 C89 1.531(3) . ?
C60 C61 1.509(4) . ?
C60 C77 1.395(4) . ?
C62 C63 1.385(3) . ?
C62 C61 1.521(3) . ?
C23 C41 1.393(4) . ?
C23 C19 1.387(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.395(4) . ?
C41 C42 1.506(4) . ?
C41 C81 1.386(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.518(3) . ?
C25 C82 1.393(4) . ?
C25 C27 1.535(4) . ?
C56 C69 1.380(3) . ?
C56 C57 1.508(4) . ?
C43 C42 1.521(3) . ?
C43 C39 1.369(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.394(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C68 C67 1.392(4) . ?
C68 C70 1.538(4) . ?
C63 H63 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C58 C57 1.512(3) . ?
C58 C75 1.389(3) . ?
C85 H85 0.9500 . ?
C85 C84 1.376(4) . ?
C82 H82 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C54 C67 1.394(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C84 C87 1.528(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(4) . ?
C67 H67 0.9500 . ?
C19 C20 1.406(4) . ?
C19 C73 1.521(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C76 C75 1.394(4) . ?
C76 C77 1.374(4) . ?
C76 C79 1.531(4) . ?
C81 H81 0.9500 . ?
C81 C21 1.393(5) . ?
C75 H75 0.9500 . ?
C77 H77 0.9500 . ?
C72 C73 1.505(4) . ?
C72 C34 1.384(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.388(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C89 C78 1.525(7) . ?
C89 C88 1.509(7) . ?
C89 C15 1.508(7) . ?
C89 C88A 1.439(19) . ?
C89 C78A 1.557(18) . ?
C89 C15A 1.553(19) . ?
C21 C45 1.544(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 C2 1.534(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33 1.382(5) . ?
C70 C14 1.495(6) . ?
C70 C18 1.526(6) . ?
C70 C74 1.545(6) . ?
C70 C18A 1.43(3) . ?
C70 C74A 1.43(4) . ?
C70 C14A 1.45(3) . ?
C47 H47A 0.9801 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9798 . ?
C27 C22 1.494(8) . ?
C27 C16 1.507(8) . ?
C27 C90 1.587(8) . ?
C27 C90A 1.487(19) . ?
C27 C22A 1.787(19) . ?
C27 C16A 1.363(16) . ?
C87 C80 1.500(14) . ?
C87 C86 1.588(11) . ?
C87 C24 1.475(13) . ?
C87 C24A 1.544(13) . ?
C87 C80A 1.541(13) . ?
C87 C86A 1.519(12) . ?
C79 C94 1.515(8) . ?
C79 C96 1.525(9) . ?
C79 C95 1.505(8) . ?
C79 C96A 1.82(3) . ?
C79 C94A 1.42(4) . ?
C79 C95A 1.37(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.395(5) . ?
C45 C4A 1.611(13) . ?
C45 C6A 1.440(14) . ?
C45 C5A 1.489(14) . ?
C45 C4B 1.496(14) . ?
C45 C5B 1.595(12) . ?
C45 C6B 1.501(12) . ?
C33 C91 1.553(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 C3 1.528(10) . ?
C2 C7 1.509(11) . ?
C2 C5 1.531(8) . ?
C2 C4 1.426(9) . ?
C2 C6 1.453(18) . ?
C2 C1 1.590(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C10 1.486(17) . ?
C91 C11 1.588(17) . ?
C91 C12 1.576(16) . ?
C91 C12A 1.65(2) . ?
C91 C8 1.58(3) . ?
C91 C9 1.401(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4A H4AA 0.9798 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9803 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 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 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C74A H74D 0.9798 . ?
C74A H74E 0.9801 . ?
C74A H74F 0.9802 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 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
O13 Ti1 Ti2 35.47(4) . . ?
O13 Ti1 O6 96.55(6) . . ?
O13 Ti1 O12 93.17(6) . . ?
O4 Ti1 Ti2 127.97(5) . . ?
O4 Ti1 O13 163.19(6) . . ?
O4 Ti1 O1 92.57(6) . . ?
O4 Ti1 O6 88.32(7) . . ?
O4 Ti1 O5 103.43(7) . . ?
O4 Ti1 O12 84.47(6) . . ?
O1 Ti1 Ti2 35.56(4) . . ?
O1 Ti1 O13 71.01(5) . . ?
O1 Ti1 O6 95.21(6) . . ?
O1 Ti1 O12 95.02(6) . . ?
O6 Ti1 Ti2 97.95(5) . . ?
O6 Ti1 O12 167.73(6) . . ?
O5 Ti1 Ti2 128.28(5) . . ?
O5 Ti1 O13 92.86(6) . . ?
O5 Ti1 O1 163.81(7) . . ?
O5 Ti1 O6 87.82(7) . . ?
O5 Ti1 O12 84.23(7) . . ?
O12 Ti1 Ti2 94.31(4) . . ?
O13 Ti2 Ti1 35.52(4) . . ?
O13 Ti2 O1 70.93(5) . . ?
O13 Ti2 O8 93.70(6) . . ?
O13 Ti2 O7 96.22(6) . . ?
O1 Ti2 Ti1 35.42(4) . . ?
O1 Ti2 O8 94.43(6) . . ?
O1 Ti2 O7 96.12(6) . . ?
O9 Ti2 Ti1 128.05(5) . . ?
O9 Ti2 O13 92.54(6) . . ?
O9 Ti2 O1 163.29(6) . . ?
O9 Ti2 O8 83.97(6) . . ?
O9 Ti2 O7 87.86(7) . . ?
O8 Ti2 Ti1 95.71(4) . . ?
O7 Ti2 Ti1 96.86(4) . . ?
O7 Ti2 O8 167.41(6) . . ?
O10 Ti2 Ti1 127.02(5) . . ?
O10 Ti2 O13 162.34(7) . . ?
O10 Ti2 O1 91.62(6) . . ?
O10 Ti2 O9 104.75(7) . . ?
O10 Ti2 O8 84.71(6) . . ?
O10 Ti2 O7 88.15(7) . . ?
Ti2 O13 Ti1 109.01(6) . . ?
C40 O13 Ti1 125.65(14) . . ?
C40 O13 Ti2 125.34(15) . . ?
C30 O4 Ti1 168.76(14) . . ?
Ti1 O1 Ti2 109.02(6) . . ?
C47 O1 Ti1 125.69(15) . . ?
C47 O1 Ti2 125.29(14) . . ?
C55 O9 Ti2 168.87(14) . . ?
C51 O8 Ti2 114.94(12) . . ?
C59 O7 Ti2 115.52(12) . . ?
C71 O6 Ti1 116.33(14) . . ?
C23 O5 Ti1 166.47(15) . . ?
C66 O10 Ti2 170.37(15) . . ?
C44 O12 Ti1 115.30(13) . . ?
O4 C30 C29 119.27(18) . . ?
O4 C30 C31 118.9(2) . . ?
C29 C30 C31 121.9(2) . . ?
C30 C29 C28 118.95(19) . . ?
C26 C29 C30 117.95(19) . . ?
C26 C29 C28 123.1(2) . . ?
C66 C48 C49 118.35(19) . . ?
C65 C48 C66 118.2(2) . . ?
C65 C48 C49 123.4(2) . . ?
O10 C66 C48 119.09(19) . . ?
O10 C66 C62 119.5(2) . . ?
C62 C66 C48 121.37(19) . . ?
C51 C52 C53 122.5(2) . . ?
C83 C52 C51 118.4(2) . . ?
C83 C52 C53 119.0(2) . . ?
O6 C71 C36 120.7(2) . . ?
O6 C71 C72 119.1(2) . . ?
C36 C71 C72 120.2(2) . . ?
O8 C51 C50 120.0(2) . . ?
C52 C51 O8 119.42(19) . . ?
C52 C51 C50 120.5(2) . . ?
O9 C55 C56 118.7(2) . . ?
O9 C55 C54 119.47(19) . . ?
C54 C55 C56 121.8(2) . . ?
C71 C36 C35 122.5(2) . . ?
C32 C36 C71 119.1(3) . . ?
C32 C36 C35 118.5(3) . . ?
O12 C44 C46 119.85(19) . . ?
O12 C44 C43 119.8(2) . . ?
C46 C44 C43 120.3(2) . . ?
O7 C59 C60 120.1(2) . . ?
O7 C59 C58 119.4(2) . . ?
C60 C59 C58 120.5(2) . . ?
C51 C50 C49 123.0(2) . . ?
C85 C50 C51 118.1(2) . . ?
C85 C50 C49 118.8(2) . . ?
C30 C31 C35 119.1(2) . . ?
C82 C31 C30 117.5(2) . . ?
C82 C31 C35 123.4(2) . . ?
C29 C26 H26 118.7 . . ?
C29 C26 C25 122.6(2) . . ?
C25 C26 H26 118.7 . . ?
C44 C46 C28 122.7(2) . . ?
C37 C46 C44 118.5(2) . . ?
C37 C46 C28 118.8(2) . . ?
C48 C65 H65 119.1 . . ?
C48 C65 C64 121.9(2) . . ?
C64 C65 H65 119.1 . . ?
C65 C64 C89 121.7(2) . . ?
C63 C64 C65 117.5(2) . . ?
C63 C64 C89 120.8(2) . . ?
C59 C60 C61 122.4(2) . . ?
C59 C60 C77 118.5(2) . . ?
C77 C60 C61 119.0(2) . . ?
C66 C62 C61 118.85(19) . . ?
C63 C62 C66 118.1(2) . . ?
C63 C62 C61 123.0(2) . . ?
O5 C23 C41 118.7(2) . . ?
O5 C23 C19 119.1(2) . . ?
C19 C23 C41 122.1(2) . . ?
C52 C83 H83 118.5 . . ?
C52 C83 C84 123.0(2) . . ?
C84 C83 H83 118.5 . . ?
C23 C41 C42 119.5(2) . . ?
C81 C41 C23 117.9(3) . . ?
C81 C41 C42 122.6(3) . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C52 C53 C54 113.74(19) . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C26 C25 C82 117.2(2) . . ?
C26 C25 C27 122.2(2) . . ?
C82 C25 C27 120.6(2) . . ?
C55 C56 C57 119.1(2) . . ?
C69 C56 C55 118.0(2) . . ?
C69 C56 C57 122.9(2) . . ?
C44 C43 C42 122.0(2) . . ?
C39 C43 C44 118.7(2) . . ?
C39 C43 C42 119.4(2) . . ?
C56 C69 H69 118.8 . . ?
C56 C69 C68 122.4(2) . . ?
C68 C69 H69 118.8 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C46 C28 C29 113.75(18) . . ?
C46 C28 H28A 108.8 . . ?
C46 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C69 C68 C70 120.0(2) . . ?
C67 C68 C69 117.6(2) . . ?
C67 C68 C70 122.4(3) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 C64 122.6(2) . . ?
C62 C63 H63 118.7 . . ?
C41 C42 C43 114.3(2) . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C59 C58 C57 122.9(2) . . ?
C75 C58 C59 118.2(2) . . ?
C75 C58 C57 118.8(2) . . ?
C50 C85 H85 118.3 . . ?
C84 C85 C50 123.5(2) . . ?
C84 C85 H85 118.3 . . ?
C31 C82 C25 122.8(2) . . ?
C31 C82 H82 118.6 . . ?
C25 C82 H82 118.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C31 C35 C36 114.8(2) . . ?
C31 C35 H35A 108.6 . . ?
C31 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C60 C61 C62 113.9(2) . . ?
C60 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C55 C54 C53 119.4(2) . . ?
C55 C54 C67 118.0(2) . . ?
C67 C54 C53 122.5(2) . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C50 C49 C48 113.51(19) . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C83 C84 C87 121.9(3) . . ?
C85 C84 C83 116.5(2) . . ?
C85 C84 C87 121.6(3) . . ?
C46 C37 H37 118.5 . . ?
C46 C37 C38 123.0(3) . . ?
C38 C37 H37 118.5 . . ?
C68 C67 C54 122.0(2) . . ?
C68 C67 H67 119.0 . . ?
C54 C67 H67 119.0 . . ?
C23 C19 C20 118.1(3) . . ?
C23 C19 C73 119.1(2) . . ?
C20 C19 C73 122.7(3) . . ?
C56 C57 C58 114.19(19) . . ?
C56 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C75 C76 C79 120.2(3) . . ?
C77 C76 C75 116.9(2) . . ?
C77 C76 C79 122.9(3) . . ?
C41 C81 H81 118.9 . . ?
C41 C81 C21 122.3(3) . . ?
C21 C81 H81 118.9 . . ?
C58 C75 C76 122.8(3) . . ?
C58 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C60 C77 H77 118.5 . . ?
C76 C77 C60 123.0(3) . . ?
C76 C77 H77 118.5 . . ?
C71 C72 C73 122.6(2) . . ?
C34 C72 C71 117.9(3) . . ?
C34 C72 C73 119.5(3) . . ?
C43 C39 H39 118.5 . . ?
C43 C39 C38 123.0(2) . . ?
C38 C39 H39 118.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C64 C89 C78A 108.7(6) . . ?
C64 C89 C15A 112.9(6) . . ?
C78 C89 C64 113.1(3) . . ?
C88 C89 C64 108.6(3) . . ?
C88 C89 C78 106.7(5) . . ?
C88 C89 C15 112.1(5) . . ?
C15 C89 C64 108.7(3) . . ?
C15 C89 C78 107.6(5) . . ?
C88A C89 C64 106.4(7) . . ?
C88A C89 C78A 113.8(11) . . ?
C88A C89 C15A 112.0(12) . . ?
C15A C89 C78A 103.2(12) . . ?
C81 C21 C45 120.6(3) . . ?
C20 C21 C81 118.2(3) . . ?
C20 C21 C45 121.2(3) . . ?
O13 C40 H40A 109.5 . . ?
O13 C40 H40B 109.5 . . ?
O13 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 C39 116.6(3) . . ?
C37 C38 C2 120.6(3) . . ?
C39 C38 C2 122.7(3) . . ?
C19 C73 H73A 108.5 . . ?
C19 C73 H73B 108.5 . . ?
C72 C73 C19 115.2(2) . . ?
C72 C73 H73A 108.5 . . ?
C72 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C36 C32 H32 118.7 . . ?
C33 C32 C36 122.7(3) . . ?
C33 C32 H32 118.7 . . ?
C68 C70 C74 108.3(3) . . ?
C14 C70 C68 110.7(3) . . ?
C14 C70 C18 109.8(4) . . ?
C14 C70 C74 107.7(4) . . ?
C18 C70 C68 112.5(3) . . ?
C18 C70 C74 107.7(4) . . ?
C18A C70 C68 107.0(12) . . ?
C18A C70 C14A 113(2) . . ?
C74A C70 C68 111.0(13) . . ?
C74A C70 C18A 109(2) . . ?
C74A C70 C14A 111(2) . . ?
C14A C70 C68 106.0(10) . . ?
O1 C47 H47A 109.5 . . ?
O1 C47 H47B 109.5 . . ?
O1 C47 H47C 109.4 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C25 C27 C90 107.8(3) . . ?
C25 C27 C22A 104.8(6) . . ?
C22 C27 C25 113.1(3) . . ?
C22 C27 C16 110.8(6) . . ?
C22 C27 C90 110.0(5) . . ?
C16 C27 C25 108.2(3) . . ?
C16 C27 C90 106.7(5) . . ?
C90A C27 C25 109.2(8) . . ?
C90A C27 C22A 97.4(11) . . ?
C16A C27 C25 120.6(7) . . ?
C16A C27 C90A 119.4(12) . . ?
C16A C27 C22A 100.7(13) . . ?
C84 C87 C86 107.3(5) . . ?
C84 C87 C24A 108.7(5) . . ?
C84 C87 C80A 110.2(6) . . ?
C80 C87 C84 112.9(6) . . ?
C80 C87 C86 108.0(8) . . ?
C24 C87 C84 109.2(6) . . ?
C24 C87 C80 112.5(10) . . ?
C24 C87 C86 106.5(9) . . ?
C80A C87 C24A 102.5(10) . . ?
C86A C87 C84 114.1(6) . . ?
C86A C87 C24A 106.2(9) . . ?
C86A C87 C80A 114.2(10) . . ?
C76 C79 C96A 100.2(10) . . ?
C94 C79 C76 113.1(4) . . ?
C94 C79 C96 111.0(6) . . ?
C96 C79 C76 108.4(3) . . ?
C95 C79 C76 109.9(4) . . ?
C95 C79 C94 106.9(5) . . ?
C95 C79 C96 107.4(6) . . ?
C94A C79 C76 108.0(15) . . ?
C94A C79 C96A 97(2) . . ?
C95A C79 C76 113.8(11) . . ?
C95A C79 C96A 111(2) . . ?
C95A C79 C94A 123(2) . . ?
C72 C34 H34 118.5 . . ?
C72 C34 C33 123.0(3) . . ?
C33 C34 H34 118.5 . . ?
C21 C45 C4A 110.8(5) . . ?
C21 C45 C5B 111.8(4) . . ?
C6A C45 C21 109.3(6) . . ?
C6A C45 C4A 106.9(10) . . ?
C6A C45 C5A 116.9(11) . . ?
C5A C45 C21 108.8(6) . . ?
C5A C45 C4A 103.9(9) . . ?
C4B C45 C21 109.1(6) . . ?
C4B C45 C5B 106.2(9) . . ?
C4B C45 C6B 117.8(10) . . ?
C6B C45 C21 108.0(5) . . ?
C6B C45 C5B 103.9(8) . . ?
C32 C33 C34 117.0(3) . . ?
C32 C33 C91 121.8(4) . . ?
C34 C33 C91 121.2(4) . . ?
C70 C14 H14A 109.5 . . ?
C70 C14 H14B 109.5 . . ?
C70 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C38 C2 C1 98.6(8) . . ?
C3 C2 C38 111.9(5) . . ?
C3 C2 C5 105.7(7) . . ?
C7 C2 C38 112.6(5) . . ?
C7 C2 C3 106.0(7) . . ?
C7 C2 C5 113.7(8) . . ?
C5 C2 C38 106.9(5) . . ?
C4 C2 C38 113.9(8) . . ?
C4 C2 C6 126.8(11) . . ?
C4 C2 C1 92.6(7) . . ?
C6 C2 C38 115.4(8) . . ?
C6 C2 C1 98.8(14) . . ?
C70 C18 H18A 109.5 . . ?
C70 C18 H18B 109.5 . . ?
C70 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C22 H22A 109.5 . . ?
C27 C22 H22B 109.5 . . ?
C27 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C27 C16 H16A 109.5 . . ?
C27 C16 H16B 109.5 . . ?
C27 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C89 C78 H78A 109.5 . . ?
C89 C78 H78B 109.5 . . ?
C89 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C27 C90 H90A 109.5 . . ?
C27 C90 H90B 109.5 . . ?
C27 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C33 C91 C11 105.9(6) . . ?
C33 C91 C12 106.7(7) . . ?
C33 C91 C12A 105.3(8) . . ?
C33 C91 C8 105.1(9) . . ?
C10 C91 C33 114.0(7) . . ?
C10 C91 C11 104.3(12) . . ?
C10 C91 C12 112.1(11) . . ?
C12 C91 C11 113.9(11) . . ?
C8 C91 C12A 105.0(15) . . ?
C9 C91 C33 115.2(8) . . ?
C9 C91 C12A 115.2(13) . . ?
C9 C91 C8 110.0(16) . . ?
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 . . ?
C89 C15 H15A 109.5 . . ?
C89 C15 H15B 109.5 . . ?
C89 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C79 C94 H94A 109.5 . . ?
C79 C94 H94B 109.5 . . ?
C79 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C79 C96 H96A 109.5 . . ?
C79 C96 H96B 109.5 . . ?
C79 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C79 C95 H95A 109.5 . . ?
C79 C95 H95B 109.5 . . ?
C79 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C87 C80 H80A 109.5 . . ?
C87 C80 H80B 109.5 . . ?
C87 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
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 C24 H24A 109.5 . . ?
C87 C24 H24B 109.5 . . ?
C87 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C91 C10 H10A 109.5 . . ?
C91 C10 H10B 109.5 . . ?
C91 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C91 C11 H11A 109.5 . . ?
C91 C11 H11B 109.5 . . ?
C91 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C91 C12 H12A 109.5 . . ?
C91 C12 H12B 109.5 . . ?
C91 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C45 C4A H4AA 109.6 . . ?
C45 C4A H4AB 109.2 . . ?
C45 C4A H4AC 109.6 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.4 . . ?
C45 C6A H6AA 109.5 . . ?
C45 C6A H6AB 109.5 . . ?
C45 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C45 C5A H5AA 109.5 . . ?
C45 C5A H5AB 109.5 . . ?
C45 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C45 C4B H4BA 109.5 . . ?
C45 C4B H4BB 109.5 . . ?
C45 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C45 C5B H5BA 109.5 . . ?
C45 C5B H5BB 109.5 . . ?
C45 C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C45 C6B H6BA 109.5 . . ?
C45 C6B H6BB 109.5 . . ?
C45 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C91 C12A H12D 109.5 . . ?
C91 C12A H12E 109.5 . . ?
C91 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C91 C8 H8A 109.5 . . ?
C91 C8 H8B 109.5 . . ?
C91 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C91 C9 H9A 109.5 . . ?
C91 C9 H9B 109.5 . . ?
C91 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C90A H90D 109.5 . . ?
C27 C90A H90E 109.5 . . ?
C27 C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C27 C22A H22D 109.5 . . ?
C27 C22A H22E 109.5 . . ?
C27 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C27 C16A H16D 109.5 . . ?
C27 C16A H16E 109.5 . . ?
C27 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 . . ?
C89 C88A H88D 109.5 . . ?
C89 C88A H88E 109.5 . . ?
C89 C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C89 C78A H78D 109.5 . . ?
C89 C78A H78E 109.5 . . ?
C89 C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C89 C15A H15D 109.5 . . ?
C89 C15A H15E 109.5 . . ?
C89 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C87 C24A H24D 109.5 . . ?
C87 C24A H24E 109.5 . . ?
C87 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C87 C80A H80D 109.5 . . ?
C87 C80A H80E 109.5 . . ?
C87 C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C87 C86A H86D 109.5 . . ?
C87 C86A H86E 109.5 . . ?
C87 C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C79 C96A H96D 109.5 . . ?
C79 C96A H96E 109.5 . . ?
C79 C96A H96F 109.5 . . ?
H96D C96A H96E 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C79 C94A H94D 109.5 . . ?
C79 C94A H94E 109.5 . . ?
C79 C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C79 C95A H95D 109.5 . . ?
C79 C95A H95E 109.5 . . ?
C79 C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C70 C18A H18D 109.5 . . ?
C70 C18A H18E 109.5 . . ?
C70 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C70 C74A H74D 109.8 . . ?
C70 C74A H74E 109.9 . . ?
C70 C74A H74F 108.7 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C70 C14A H14D 109.5 . . ?
C70 C14A H14E 109.5 . . ?
C70 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 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 O9 C55 -10.4(8) . . . . ?
Ti1 O4 C30 C29 -98.2(7) . . . . ?
Ti1 O4 C30 C31 80.8(8) . . . . ?
Ti1 O6 C71 C36 88.7(2) . . . . ?
Ti1 O6 C71 C72 -89.2(2) . . . . ?
Ti1 O5 C23 C41 97.1(7) . . . . ?
Ti1 O5 C23 C19 -81.2(7) . . . . ?
Ti1 O12 C44 C46 -88.7(2) . . . . ?
Ti1 O12 C44 C43 88.5(2) . . . . ?
Ti2 Ti1 O4 C30 12.2(8) . . . . ?
Ti2 Ti1 O5 C23 -11.5(7) . . . . ?
Ti2 O9 C55 C56 -79.8(8) . . . . ?
Ti2 O9 C55 C54 99.0(8) . . . . ?
Ti2 O8 C51 C52 88.9(2) . . . . ?
Ti2 O8 C51 C50 -88.0(2) . . . . ?
Ti2 O7 C59 C60 89.6(2) . . . . ?
Ti2 O7 C59 C58 -89.2(2) . . . . ?
O13 Ti1 O4 C30 20.7(9) . . . . ?
O13 Ti1 O5 C23 -9.5(7) . . . . ?
O13 Ti2 O9 C55 -9.5(8) . . . . ?
O4 Ti1 O5 C23 174.7(7) . . . . ?
O4 C30 C29 C26 -178.1(2) . . . . ?
O4 C30 C29 C28 4.0(3) . . . . ?
O4 C30 C31 C82 178.4(2) . . . . ?
O4 C30 C31 C35 -4.2(3) . . . . ?
O1 Ti1 O4 C30 8.5(7) . . . . ?
O1 Ti1 O5 C23 -14.3(9) . . . . ?
O1 Ti2 O9 C55 -17.6(9) . . . . ?
O9 C55 C56 C69 -178.4(2) . . . . ?
O9 C55 C56 C57 2.5(3) . . . . ?
O9 C55 C54 C53 -3.6(3) . . . . ?
O9 C55 C54 C67 178.6(2) . . . . ?
O8 Ti2 O9 C55 -102.9(8) . . . . ?
O8 C51 C50 C85 177.4(2) . . . . ?
O8 C51 C50 C49 0.6(3) . . . . ?
O7 Ti2 O9 C55 86.7(8) . . . . ?
O7 C59 C60 C61 -1.2(3) . . . . ?
O7 C59 C60 C77 -178.1(2) . . . . ?
O7 C59 C58 C57 0.6(3) . . . . ?
O7 C59 C58 C75 178.6(2) . . . . ?
O6 Ti1 O4 C30 -86.6(7) . . . . ?
O6 Ti1 O5 C23 87.0(7) . . . . ?
O6 C71 C36 C35 -1.2(4) . . . . ?
O6 C71 C36 C32 178.4(2) . . . . ?
O6 C71 C72 C73 0.2(4) . . . . ?
O6 C71 C72 C34 -178.5(3) . . . . ?
O5 Ti1 O4 C30 -174.0(7) . . . . ?
O5 C23 C41 C42 -3.1(3) . . . . ?
O5 C23 C41 C81 179.9(2) . . . . ?
O5 C23 C19 C20 -179.7(2) . . . . ?
O5 C23 C19 C73 3.7(4) . . . . ?
O10 Ti2 O9 C55 174.2(8) . . . . ?
O10 C66 C62 C63 176.9(2) . . . . ?
O10 C66 C62 C61 -4.0(3) . . . . ?
O12 Ti1 O4 C30 103.3(7) . . . . ?
O12 Ti1 O5 C23 -102.4(7) . . . . ?
O12 C44 C46 C28 -0.1(3) . . . . ?
O12 C44 C46 C37 177.7(2) . . . . ?
O12 C44 C43 C42 1.5(4) . . . . ?
O12 C44 C43 C39 -178.1(2) . . . . ?
C30 C29 C26 C25 -1.0(4) . . . . ?
C30 C29 C28 C46 -64.6(3) . . . . ?
C30 C31 C82 C25 0.4(4) . . . . ?
C30 C31 C35 C36 64.5(3) . . . . ?
C29 C30 C31 C82 -2.6(3) . . . . ?
C29 C30 C31 C35 174.8(2) . . . . ?
C29 C26 C25 C82 -1.1(4) . . . . ?
C29 C26 C25 C27 -179.2(3) . . . . ?
C48 C66 C62 C63 -4.7(4) . . . . ?
C48 C66 C62 C61 174.5(2) . . . . ?
C48 C65 C64 C63 -2.2(4) . . . . ?
C48 C65 C64 C89 176.9(3) . . . . ?
C66 C48 C65 C64 -2.0(4) . . . . ?
C66 C48 C49 C50 -65.4(3) . . . . ?
C66 C62 C63 C64 0.2(4) . . . . ?
C66 C62 C61 C60 65.6(3) . . . . ?
C52 C51 C50 C85 0.6(3) . . . . ?
C52 C51 C50 C49 -176.1(2) . . . . ?
C52 C83 C84 C85 -0.3(4) . . . . ?
C52 C83 C84 C87 178.8(3) . . . . ?
C52 C53 C54 C55 63.5(3) . . . . ?
C52 C53 C54 C67 -118.9(2) . . . . ?
C71 C36 C35 C31 -101.9(3) . . . . ?
C71 C36 C32 C33 2.0(5) . . . . ?
C71 C72 C73 C19 102.4(3) . . . . ?
C71 C72 C34 C33 -1.7(5) . . . . ?
C51 C52 C83 C84 -0.1(4) . . . . ?
C51 C52 C53 C54 -104.0(3) . . . . ?
C51 C50 C85 C84 -1.0(4) . . . . ?
C51 C50 C49 C48 104.2(2) . . . . ?
C55 C56 C69 C68 -0.8(4) . . . . ?
C55 C56 C57 C58 -63.6(3) . . . . ?
C55 C54 C67 C68 0.3(4) . . . . ?
C36 C71 C72 C73 -177.7(2) . . . . ?
C36 C71 C72 C34 3.6(4) . . . . ?
C36 C32 C33 C34 -0.1(6) . . . . ?
C36 C32 C33 C91 -178.4(5) . . . . ?
C44 C46 C28 C29 103.6(3) . . . . ?
C44 C46 C37 C38 0.5(4) . . . . ?
C44 C43 C42 C41 -104.1(3) . . . . ?
C44 C43 C39 C38 0.3(5) . . . . ?
C59 C60 C61 C62 -102.8(3) . . . . ?
C59 C60 C77 C76 -0.1(4) . . . . ?
C59 C58 C57 C56 103.3(3) . . . . ?
C59 C58 C75 C76 -0.7(4) . . . . ?
C50 C85 C84 C83 0.8(4) . . . . ?
C50 C85 C84 C87 -178.2(3) . . . . ?
C31 C30 C29 C26 2.9(3) . . . . ?
C31 C30 C29 C28 -175.0(2) . . . . ?
C26 C29 C28 C46 117.6(2) . . . . ?
C26 C25 C82 C31 1.4(4) . . . . ?
C26 C25 C27 C22 -11.5(7) . . . . ?
C26 C25 C27 C16 111.5(5) . . . . ?
C26 C25 C27 C90 -133.4(4) . . . . ?
C26 C25 C27 C90A -49.3(10) . . . . ?
C26 C25 C27 C22A 54.2(9) . . . . ?
C26 C25 C27 C16A 166.6(15) . . . . ?
C46 C44 C43 C42 178.6(2) . . . . ?
C46 C44 C43 C39 -0.9(4) . . . . ?
C46 C37 C38 C39 -1.1(5) . . . . ?
C46 C37 C38 C2 177.4(4) . . . . ?
C65 C48 C66 O10 -176.0(2) . . . . ?
C65 C48 C66 C62 5.5(4) . . . . ?
C65 C48 C49 C50 113.7(3) . . . . ?
C65 C64 C63 C62 3.1(4) . . . . ?
C65 C64 C89 C78 -0.7(5) . . . . ?
C65 C64 C89 C88 -119.0(5) . . . . ?
C65 C64 C89 C15 118.7(5) . . . . ?
C65 C64 C89 C88A -66.6(10) . . . . ?
C65 C64 C89 C78A 56.3(10) . . . . ?
C65 C64 C89 C15A 170.1(12) . . . . ?
C60 C59 C58 C57 -178.2(2) . . . . ?
C60 C59 C58 C75 -0.2(3) . . . . ?
C23 C41 C42 C43 62.6(3) . . . . ?
C23 C41 C81 C21 0.5(4) . . . . ?
C23 C19 C20 C21 -0.8(4) . . . . ?
C23 C19 C73 C72 -63.1(3) . . . . ?
C83 C52 C51 O8 -176.9(2) . . . . ?
C83 C52 C51 C50 -0.1(3) . . . . ?
C83 C52 C53 C54 74.8(3) . . . . ?
C83 C84 C87 C80 2.5(11) . . . . ?
C83 C84 C87 C86 121.4(7) . . . . ?
C83 C84 C87 C24 -123.5(10) . . . . ?
C83 C84 C87 C24A -57.4(9) . . . . ?
C83 C84 C87 C80A 54.2(10) . . . . ?
C83 C84 C87 C86A -175.7(10) . . . . ?
C41 C23 C19 C20 1.9(4) . . . . ?
C41 C23 C19 C73 -174.7(2) . . . . ?
C41 C81 C21 C20 0.5(5) . . . . ?
C41 C81 C21 C45 179.6(3) . . . . ?
C53 C52 C51 O8 2.0(3) . . . . ?
C53 C52 C51 C50 178.8(2) . . . . ?
C53 C52 C83 C84 -179.0(2) . . . . ?
C53 C54 C67 C68 -177.4(2) . . . . ?
C56 C55 C54 C53 175.0(2) . . . . ?
C56 C55 C54 C67 -2.7(3) . . . . ?
C56 C69 C68 C67 -1.5(4) . . . . ?
C56 C69 C68 C70 179.6(3) . . . . ?
C43 C44 C46 C28 -177.3(2) . . . . ?
C43 C44 C46 C37 0.5(3) . . . . ?
C43 C39 C38 C37 0.7(5) . . . . ?
C43 C39 C38 C2 -177.8(4) . . . . ?
C69 C56 C57 C58 117.3(2) . . . . ?
C69 C68 C67 C54 1.7(4) . . . . ?
C69 C68 C70 C14 -53.3(5) . . . . ?
C69 C68 C70 C18 -176.5(4) . . . . ?
C69 C68 C70 C74 64.5(4) . . . . ?
C69 C68 C70 C18A 121.8(19) . . . . ?
C69 C68 C70 C74A 3.4(19) . . . . ?
C69 C68 C70 C14A -117.4(17) . . . . ?
C28 C29 C26 C25 176.8(2) . . . . ?
C28 C46 C37 C38 178.4(3) . . . . ?
C63 C64 C89 C78 178.4(4) . . . . ?
C63 C64 C89 C88 60.1(5) . . . . ?
C63 C64 C89 C15 -62.2(5) . . . . ?
C63 C64 C89 C88A 112.5(10) . . . . ?
C63 C64 C89 C78A -124.6(9) . . . . ?
C63 C64 C89 C15A -10.8(12) . . . . ?
C63 C62 C61 C60 -115.3(3) . . . . ?
C42 C41 C81 C21 -176.4(3) . . . . ?
C42 C43 C39 C38 -179.3(3) . . . . ?
C58 C59 C60 C61 177.6(2) . . . . ?
C58 C59 C60 C77 0.6(3) . . . . ?
C85 C50 C49 C48 -72.5(3) . . . . ?
C85 C84 C87 C80 -178.5(9) . . . . ?
C85 C84 C87 C86 -59.6(7) . . . . ?
C85 C84 C87 C24 55.5(10) . . . . ?
C85 C84 C87 C24A 121.6(8) . . . . ?
C85 C84 C87 C80A -126.8(10) . . . . ?
C85 C84 C87 C86A 3.3(11) . . . . ?
C82 C31 C35 C36 -118.3(3) . . . . ?
C82 C25 C27 C22 170.4(6) . . . . ?
C82 C25 C27 C16 -66.6(5) . . . . ?
C82 C25 C27 C90 48.5(5) . . . . ?
C82 C25 C27 C90A 132.6(10) . . . . ?
C82 C25 C27 C22A -123.9(9) . . . . ?
C82 C25 C27 C16A -11.5(15) . . . . ?
C35 C36 C32 C33 -178.4(3) . . . . ?
C35 C31 C82 C25 -176.9(3) . . . . ?
C61 C60 C77 C76 -177.2(2) . . . . ?
C61 C62 C63 C64 -178.9(3) . . . . ?
C54 C55 C56 C69 2.9(3) . . . . ?
C54 C55 C56 C57 -176.2(2) . . . . ?
C49 C48 C66 O10 3.1(3) . . . . ?
C49 C48 C66 C62 -175.4(2) . . . . ?
C49 C48 C65 C64 179.0(2) . . . . ?
C49 C50 C85 C84 175.9(2) . . . . ?
C37 C46 C28 C29 -74.2(3) . . . . ?
C37 C38 C2 C3 158.6(7) . . . . ?
C37 C38 C2 C7 39.3(9) . . . . ?
C37 C38 C2 C5 -86.1(6) . . . . ?
C37 C38 C2 C4 -163.0(10) . . . . ?
C37 C38 C2 C6 -3.8(14) . . . . ?
C37 C38 C2 C1 100.2(9) . . . . ?
C67 C68 C70 C14 127.8(4) . . . . ?
C67 C68 C70 C18 4.6(5) . . . . ?
C67 C68 C70 C74 -114.3(4) . . . . ?
C67 C68 C70 C18A -57.1(19) . . . . ?
C67 C68 C70 C74A -175.5(19) . . . . ?
C67 C68 C70 C14A 63.8(17) . . . . ?
C19 C23 C41 C42 175.2(2) . . . . ?
C19 C23 C41 C81 -1.8(4) . . . . ?
C19 C20 C21 C81 -0.3(5) . . . . ?
C19 C20 C21 C45 -179.5(3) . . . . ?
C57 C56 C69 C68 178.3(2) . . . . ?
C57 C58 C75 C76 177.4(2) . . . . ?
C81 C41 C42 C43 -120.6(3) . . . . ?
C81 C21 C45 C4A 178.4(8) . . . . ?
C81 C21 C45 C6A 60.8(11) . . . . ?
C81 C21 C45 C5A -67.9(10) . . . . ?
C81 C21 C45 C4B -116.9(10) . . . . ?
C81 C21 C45 C5B 0.2(9) . . . . ?
C81 C21 C45 C6B 113.9(8) . . . . ?
C75 C58 C57 C56 -74.7(3) . . . . ?
C75 C76 C77 C60 -0.8(4) . . . . ?
C75 C76 C79 C94 179.3(6) . . . . ?
C75 C76 C79 C96 55.8(6) . . . . ?
C75 C76 C79 C95 -61.3(6) . . . . ?
C75 C76 C79 C96A 127.6(14) . . . . ?
C75 C76 C79 C94A -131.6(19) . . . . ?
C75 C76 C79 C95A 9(2) . . . . ?
C77 C60 C61 C62 74.2(3) . . . . ?
C77 C76 C75 C58 1.2(4) . . . . ?
C77 C76 C79 C94 -1.4(7) . . . . ?
C77 C76 C79 C96 -124.9(6) . . . . ?
C77 C76 C79 C95 118.0(5) . . . . ?
C77 C76 C79 C96A -53.1(15) . . . . ?
C77 C76 C79 C94A 48(2) . . . . ?
C77 C76 C79 C95A -171.6(19) . . . . ?
C72 C71 C36 C35 176.7(2) . . . . ?
C72 C71 C36 C32 -3.7(4) . . . . ?
C72 C34 C33 C32 0.0(6) . . . . ?
C72 C34 C33 C91 178.3(5) . . . . ?
C39 C43 C42 C41 75.5(3) . . . . ?
C39 C38 C2 C3 -23.0(9) . . . . ?
C39 C38 C2 C7 -142.2(7) . . . . ?
C39 C38 C2 C5 92.3(6) . . . . ?
C39 C38 C2 C4 15.4(11) . . . . ?
C39 C38 C2 C6 174.6(12) . . . . ?
C39 C38 C2 C1 -81.4(10) . . . . ?
C20 C19 C73 C72 120.4(3) . . . . ?
C20 C21 C45 C4A -2.5(9) . . . . ?
C20 C21 C45 C6A -120.1(11) . . . . ?
C20 C21 C45 C5A 111.2(10) . . . . ?
C20 C21 C45 C4B 62.2(11) . . . . ?
C20 C21 C45 C5B 179.3(8) . . . . ?
C20 C21 C45 C6B -67.0(8) . . . . ?
C89 C64 C63 C62 -176.0(3) . . . . ?
C73 C19 C20 C21 175.6(3) . . . . ?
C73 C72 C34 C33 179.5(3) . . . . ?
C32 C36 C35 C31 78.6(3) . . . . ?
C32 C33 C91 C10 -169.1(13) . . . . ?
C32 C33 C91 C11 -54.9(11) . . . . ?
C32 C33 C91 C12 66.7(11) . . . . ?
C32 C33 C91 C12A 134.1(12) . . . . ?
C32 C33 C91 C8 -115.3(14) . . . . ?
C32 C33 C91 C9 6.0(18) . . . . ?
C70 C68 C67 C54 -179.4(3) . . . . ?
C27 C25 C82 C31 179.6(3) . . . . ?
C79 C76 C75 C58 -179.4(3) . . . . ?
C79 C76 C77 C60 179.9(3) . . . . ?
C34 C72 C73 C19 -78.9(3) . . . . ?
C34 C33 C91 C10 12.7(15) . . . . ?
C34 C33 C91 C11 126.8(10) . . . . ?
C34 C33 C91 C12 -111.6(11) . . . . ?
C34 C33 C91 C12A -44.1(13) . . . . ?
C34 C33 C91 C8 66.5(15) . . . . ?
C34 C33 C91 C9 -172.2(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 296 electrons were 
found in a volume of 3069Å³ in 1 void per unit cell. 
This is consistent with the presence of 4[CH4O] per Formula Unit 
which account for 288 electrons per unit cell.
;
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 0.252 -0.356 0.439 3100.3 302.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.566
####################################################################### 
# 
# 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_Ti4-EtOH
_database_code_depnum_ccdc_archive 'CCDC 2101665'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_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         'C100 H136 O16 Ti4'
_chemical_formula_sum            'C100 H136 O16 Ti4'
_chemical_formula_weight         1785.68
_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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0088(4)
_cell_length_b                   12.1232(4)
_cell_length_c                   18.4541(5)
_cell_angle_alpha                80.451(3)
_cell_angle_beta                 76.371(3)
_cell_angle_gamma                65.491(3)
_cell_volume                     2368.67(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7801
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.0670
_cell_measurement_theta_min      2.4780
_shelx_estimated_absorpt_T_max   0.440
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26973
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.552
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  18.00   1.00    3.00    --  -47.45  19.00  60.00   47
  2  ω    -63.00 -29.00   1.00   10.00    -- -100.00  57.00  90.00   34
  3  ω    -69.00 -35.00   1.00   10.00    -- -100.00  57.00 150.00   34
  4  ω    -91.00 -63.00   1.00    3.00    --  -47.45 141.00  22.00   28
  5  ω    -69.00 -43.00   1.00   10.00    -- -100.00 151.00 -20.82   26
  6  ω    -97.00 -35.00   1.00    3.00    --  -47.45 128.00-149.00   62
  7  ω    -69.00 -27.00   1.00   10.00    -- -100.00  57.00 -60.00   42
  8  ω    -28.00  -3.00   1.00    3.00    --  -47.45  19.00-120.00   25
  9  ω     74.00 103.00   1.00    3.00    --   47.45 128.00-149.00   29
 10  ω     76.00 128.00   1.00   10.00    --  107.75 128.00-149.00   52
 11  ω     68.00 107.00   1.00    3.00    --   47.45 141.00  22.00   39
 12  ω     95.00 120.00   1.00   10.00    --  107.75 141.00  22.00   25
 13  ω     29.00 120.00   1.00    3.00    --   47.45  77.00-180.00   91
 14  ω     37.00  63.00   1.00   10.00    --  107.75 -57.00  30.00   26
 15  ω     38.00  63.00   1.00   10.00    --  107.75 -57.00   0.00   25
 16  ω     35.00 101.00   1.00   10.00    --  107.75 -99.00 -60.00   66
 17  ω     86.00 123.00   1.00   10.00    --  107.75-141.00 -35.00   37
 18  ω     57.00  95.00   1.00    3.00    --   47.45-141.00 -35.00   38
 19  ω     37.00  62.00   1.00   10.00    --  107.75 -57.00 -60.00   25
 20  ω     40.00  96.00   1.00   10.00    --  107.75 -99.00 -30.00   56
 21  ω     38.00  92.00   1.00   10.00    --  107.75 -99.00   0.00   54
 22  ω     37.00  62.00   1.00   10.00    --  107.75 -57.00 -30.00   25
 23  ω     36.00  62.00   1.00   10.00    --  107.75 -57.00 -90.00   26
 24  ω     43.00 104.00   1.00   10.00    --  107.75-125.00-180.00   61
 25  ω     75.00 101.00   1.00   10.00    --  107.75 -99.00-180.00   26
 26  ω     35.00  63.00   1.00   10.00    --  107.75 -57.00-180.00   28
 27  ω    -19.00  20.00   1.00    3.00    --   47.45 -19.00-120.00   39
 28  ω    -27.00  16.00   1.00    3.00    --   47.45 -19.00-150.00   43
 29  ω   -119.00 -83.00   1.00    3.00    --  -47.45-141.00 -35.00   36
 30  ω     37.00  64.00   1.00    3.00    --   47.45-128.00 136.00   27
 31  ω     50.00  75.00   1.00   10.00    --  107.75-128.00 136.00   25
 32  ω     35.00 112.00   1.00   10.00    --  107.75-125.00 150.00   77
 33  ω     41.00 101.00   1.00   10.00    --  107.75 -77.00 150.00   60
 34  ω   -120.00 -79.00   1.00   10.00    -- -100.00-141.00 -35.00   41
 35  ω   -125.00 -92.00   1.00   10.00    -- -100.00 -99.00 -90.00   33
 36  ω   -114.00 -87.00   1.00   10.00    -- -100.00 -37.00-150.00   27
 37  ω   -148.00-118.00   1.00   10.00    -- -100.00 -99.00-180.00   30
 38  ω   -169.00-144.00   1.00   10.00    -- -100.00 -99.00 -90.00   25
 39  ω   -168.00-136.00   1.00   10.00    -- -100.00 -37.00-150.00   32
 40  ω   -169.00 -92.00   1.00   10.00    -- -100.00 -37.00-180.00   77
 41  ω   -164.00-119.00   1.00   10.00    -- -100.00 -19.00   0.00   45
 42  ω   -151.00-126.00   1.00   10.00    -- -100.00-128.00 136.00   25
 43  ω   -122.00 -83.00   1.00   10.00    -- -100.00-125.00  90.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209398000
_diffrn_orient_matrix_UB_12      -0.0266682000
_diffrn_orient_matrix_UB_13      0.0855889000
_diffrn_orient_matrix_UB_21      0.0909356000
_diffrn_orient_matrix_UB_22      -0.1332961000
_diffrn_orient_matrix_UB_23      -0.0093472000
_diffrn_orient_matrix_UB_31      0.1090035000
_diffrn_orient_matrix_UB_32      0.0337845000
_diffrn_orient_matrix_UB_33      0.0031543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6821
_reflns_number_total             9191
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         9191
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.091
_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)+(0.0712P)²+1.2747P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 O1-H1B
 0.85 with sigma of 0.01
 O1-H1A
 0.85 with sigma of 0.01
 Ti1-H1B
 2.39302 with sigma of 0.02
 Ti1-H1A
 2.437614 with sigma of 0.02
 C4-H1B
 1.883275 with sigma of 0.02
 C2-H1A
 1.853119 with sigma of 0.02
 C00S-C52 \\sim C00S-C8A
 with sigma of 0.02
 C00S-C46 \\sim C00S-C3A
 with sigma of 0.02
 C00S-C48 \\sim C00S-C7A
 with sigma of 0.02
2. Rigid bond restraints
 C00S, C3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C7A) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C42A)
\\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(2)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C43)=1-FVAR(3)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C53)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(3)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(4)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(4)
 Sof(H1B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-
 FVAR(5)
 Sof(H1A)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 FVAR(5)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=1-FVAR(6)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 FVAR(6)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B), C15(H15A,H15B), C1(H1C,H1D), C011(H01A,H01B),
 C31(H31A,H31B), C2(H2A,H2B), C4(H4A,H4B), C32(H32A,H32B)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C28(H28), C26(H26), C12(H12), C17(H17), C9(H9), C44(H44), C54(H54)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C56(H56A,H56B,H56C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C55(H55A,H55B,H55C), C29(H29A,
 H29B,H29C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C41(H41A,H41B,H41C),
 C59(H59A,H59B,H59C), C57(H57A,H57B,H57C), C35(H35A,H35B,H35C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C52(H52A,H52B,H52C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC),
 C3A(H3AA,H3AB,H3AC), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C42(H42A,H42B,
 H42C), C42A(H42D,H42E,H42F), C38A(H38D,H38E,H38F)
;
_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 0.52725(4) 0.58298(5) 0.36002(3) 0.03198(14) Uani 1 1 d D . . . .
Ti2 Ti 0.48754(5) 0.62962(5) 0.52657(3) 0.03481(14) Uani 1 1 d . . . . .
O5 O 0.61278(17) 0.62197(18) 0.43046(10) 0.0341(4) Uani 1 1 d . . . . .
O6 O 0.43371(17) 0.55814(17) 0.44761(10) 0.0333(4) Uani 1 1 d . . . . .
O4 O 0.63619(17) 0.40789(18) 0.38797(10) 0.0357(4) Uani 1 1 d . . . . .
O3 O 0.45848(17) 0.74710(18) 0.32934(10) 0.0353(4) Uani 1 1 d . . . . .
O2 O 0.48273(19) 0.53117(19) 0.28671(11) 0.0400(5) Uani 1 1 d . . . . .
O1 O 0.69979(19) 0.5755(2) 0.27731(11) 0.0432(5) Uani 1 1 d D . . . .
H1A H 0.7464(19) 0.511(4) 0.299(3) 0.065 Uiso 0.497(12) 1 d D U P A 1
H1B H 0.704(4) 0.630(5) 0.299(3) 0.065 Uiso 0.503(12) 1 d D U P A 2
O8 O 0.3757(2) 0.77847(19) 0.50870(11) 0.0445(5) Uani 1 1 d . . . . .
O7 O 0.5770(2) 0.6651(2) 0.57664(12) 0.0510(6) Uani 1 1 d . . . . .
C20 C 0.5056(3) 0.8125(3) 0.27328(16) 0.0356(6) Uani 1 1 d . . . . .
C21 C 0.4925(3) 0.8135(3) 0.19970(16) 0.0362(6) Uani 1 1 d . . . . .
C13 C 0.7207(3) 0.6411(3) 0.41049(15) 0.0375(6) Uani 1 1 d . . . . .
C16 C 0.5709(3) 0.8744(3) 0.28994(16) 0.0419(7) Uani 1 1 d . . . . .
C5 C 0.7538(3) 0.3402(3) 0.35278(17) 0.0421(7) Uani 1 1 d . . . . .
C23 C 0.5190(3) 0.6113(3) 0.15991(17) 0.0418(7) Uani 1 1 d . . . . .
C7 C 0.8395(3) 0.4144(3) 0.44077(18) 0.0476(8) Uani 1 1 d . . . . .
H7A H 0.9096 0.3713 0.4679 0.057 Uiso 1 1 calc R U . . .
H7B H 0.7617 0.4205 0.4764 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7173(3) 0.7559(3) 0.37990(16) 0.0419(7) Uani 1 1 d . . . . .
C22 C 0.4298(3) 0.7390(3) 0.18039(17) 0.0414(7) Uani 1 1 d . . . . .
H22A H 0.3874 0.7823 0.1379 0.050 Uiso 1 1 calc R U . . .
H22B H 0.3652 0.7331 0.2237 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5965(3) 0.8619(3) 0.36876(17) 0.0450(7) Uani 1 1 d . . . . .
H15A H 0.6005 0.9380 0.3784 0.054 Uiso 1 1 calc R U . . .
H15B H 0.5267 0.8504 0.4055 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8340(3) 0.5420(3) 0.41407(17) 0.0453(8) Uani 1 1 d . . . . .
C19 C 0.5437(3) 0.8806(3) 0.14372(17) 0.0421(7) Uani 1 1 d . . . . .
H19 H 0.5337 0.8831 0.0938 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5416(3) 0.5128(3) 0.21441(16) 0.0409(7) Uani 1 1 d . . . . .
C58 C 0.8560(3) 0.3400(3) 0.37752(18) 0.0475(8) Uani 1 1 d . . . . .
C28 C 0.5852(3) 0.5896(3) 0.08772(17) 0.0452(7) Uani 1 1 d . . . . .
H28 H 0.5697 0.6555 0.0504 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6088(3) 0.9440(3) 0.15784(18) 0.0507(8) Uani 1 1 d . . . . .
C27 C 0.6737(3) 0.4756(3) 0.06731(17) 0.0493(8) Uani 1 1 d . . . . .
C00S C 0.7470(4) 0.4574(4) -0.01261(19) 0.0574(9) Uani 1 1 d D U . . .
C25 C 0.6293(3) 0.3961(3) 0.19664(17) 0.0477(8) Uani 1 1 d . . . . .
C26 C 0.6927(4) 0.3804(3) 0.12317(18) 0.0534(8) Uani 1 1 d . . . . .
H26 H 0.7513 0.3016 0.1105 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8302(3) 0.7692(4) 0.35442(18) 0.0529(9) Uani 1 1 d . . . . .
H12 H 0.8287 0.8472 0.3345 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6192(4) 0.9403(3) 0.23162(18) 0.0513(8) Uani 1 1 d . . . . .
H17 H 0.6613 0.9849 0.2429 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7702(3) 0.2804(3) 0.29051(18) 0.0515(8) Uani 1 1 d . . . . .
C1 C 0.2631(4) 0.8553(4) 0.4859(2) 0.0614(10) Uani 1 1 d . . . . .
H1C H 0.2113 0.8084 0.4888 0.074 Uiso 1 1 calc R U . . .
H1D H 0.2805 0.8864 0.4332 0.074 Uiso 1 1 calc R U . . .
C9 C 0.9435(3) 0.5612(4) 0.38796(19) 0.0550(9) Uani 1 1 d . . . . .
H9 H 1.0207 0.4949 0.3916 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9448(3) 0.6735(4) 0.35676(19) 0.0574(10) Uani 1 1 d . . . . .
C011 C 0.6589(4) 0.2938(3) 0.25793(18) 0.0553(9) Uani 1 1 d . . . . .
H01A H 0.6768 0.2165 0.2374 0.066 Uiso 1 1 calc R U . . .
H01B H 0.5850 0.3093 0.2985 0.066 Uiso 1 1 calc R U . . .
C44 C 0.8923(4) 0.2144(3) 0.2555(2) 0.0693(13) Uani 1 1 d . . . . .
H44 H 0.9046 0.1723 0.2133 0.083 Uiso 1 1 calc R U . . .
C016 C 1.0672(4) 0.6900(5) 0.3221(2) 0.0679(12) Uani 1 1 d . . . . .
C54 C 0.9746(3) 0.2720(3) 0.3402(2) 0.0623(11) Uani 1 1 d . . . . .
H54 H 1.0444 0.2698 0.3571 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1939(5) 0.9585(4) 0.5330(3) 0.0985(18) Uani 1 1 d . . . . .
H3A H 0.1198 1.0144 0.5130 0.148 Uiso 1 1 calc R U . . .
H3B H 0.2473 1.0014 0.5333 0.148 Uiso 1 1 calc R U . . .
H3C H 0.1686 0.9283 0.5842 0.148 Uiso 1 1 calc R U . . .
C31 C 0.5691(11) 0.7827(10) 0.5920(6) 0.078(4) Uani 0.526(17) 1 d . . P B 1
H31A H 0.5227 0.8016 0.6434 0.094 Uiso 0.526(17) 1 calc R U P B 1
H31B H 0.5235 0.8471 0.5566 0.094 Uiso 0.526(17) 1 calc R U P B 1
C56 C 1.1657(18) 0.2116(14) 0.1843(14) 0.137(8) Uani 0.473(19) 1 d . U P C 1
H56A H 1.1254 0.2439 0.1406 0.205 Uiso 0.473(19) 1 calc R U P C 1
H56B H 1.2556 0.1692 0.1678 0.205 Uiso 0.473(19) 1 calc R U P C 1
H56C H 1.1498 0.2787 0.2137 0.205 Uiso 0.473(19) 1 calc R U P C 1
C36 C 1.1136(13) 0.0341(13) 0.1851(7) 0.083(4) Uani 0.473(19) 1 d . U P C 1
H36A H 1.0676 -0.0136 0.2149 0.124 Uiso 0.473(19) 1 calc R U P C 1
H36B H 1.1997 -0.0204 0.1670 0.124 Uiso 0.473(19) 1 calc R U P C 1
H36C H 1.0740 0.0779 0.1423 0.124 Uiso 0.473(19) 1 calc R U P C 1
C37 C 1.205(3) 0.063(3) 0.2853(16) 0.158(12) Uani 0.473(19) 1 d . U P C 1
H37A H 1.2798 0.0796 0.2655 0.237 Uiso 0.473(19) 1 calc R U P C 1
H37B H 1.2270 -0.0251 0.2900 0.237 Uiso 0.473(19) 1 calc R U P C 1
H37C H 1.1663 0.0951 0.3345 0.237 Uiso 0.473(19) 1 calc R U P C 1
C43 C 1.1131(12) 0.1233(11) 0.2323(8) 0.053(3) Uani 0.473(19) 1 d . . P C 1
C45 C 1.1978(11) 0.0423(11) 0.3049(8) 0.069(3) Uani 0.527(19) 1 d . U P C 2
H45A H 1.1979 0.0749 0.3501 0.103 Uiso 0.527(19) 1 calc R U P C 2
H45B H 1.2833 -0.0092 0.2833 0.103 Uiso 0.527(19) 1 calc R U P C 2
H45C H 1.1467 -0.0061 0.3178 0.103 Uiso 0.527(19) 1 calc R U P C 2
C53 C 1.1429(11) 0.1492(10) 0.2469(6) 0.051(3) Uani 0.527(19) 1 d . . P C 2
C47 C 1.1536(11) 0.0886(14) 0.1790(6) 0.082(4) Uani 0.527(19) 1 d . U P C 2
H47A H 1.1112 0.0323 0.1932 0.123 Uiso 0.527(19) 1 calc R U P C 2
H47B H 1.2417 0.0436 0.1585 0.123 Uiso 0.527(19) 1 calc R U P C 2
H47C H 1.1149 0.1506 0.1410 0.123 Uiso 0.527(19) 1 calc R U P C 2
C55 C 1.2120(10) 0.2312(12) 0.2283(8) 0.096(4) Uani 0.527(19) 1 d . U P C 2
H55A H 1.1732 0.2982 0.1928 0.144 Uiso 0.527(19) 1 calc R U P C 2
H55B H 1.2988 0.1852 0.2059 0.144 Uiso 0.527(19) 1 calc R U P C 2
H55C H 1.2094 0.2640 0.2741 0.144 Uiso 0.527(19) 1 calc R U P C 2
C29 C 0.6965(17) 0.7795(15) 0.5839(9) 0.139(6) Uani 0.526(17) 1 d . U P B 1
H29A H 0.7374 0.7735 0.5313 0.209 Uiso 0.526(17) 1 calc R U P B 1
H29B H 0.7449 0.7089 0.6140 0.209 Uiso 0.526(17) 1 calc R U P B 1
H29C H 0.6910 0.8540 0.6013 0.209 Uiso 0.526(17) 1 calc R U P B 1
C49 C 0.8954(8) 0.5236(10) 0.1872(5) 0.074(3) Uani 0.497(12) 1 d . . P A 1
H49A H 0.9349 0.5607 0.1432 0.111 Uiso 0.497(12) 1 calc R U P A 1
H49B H 0.8870 0.4533 0.1730 0.111 Uiso 0.497(12) 1 calc R U P A 1
H49C H 0.9468 0.4970 0.2258 0.111 Uiso 0.497(12) 1 calc R U P A 1
C2 C 0.7728(9) 0.6122(12) 0.2160(5) 0.069(3) Uani 0.497(12) 1 d D . P A 1
H2A H 0.7840 0.6821 0.2296 0.082 Uiso 0.497(12) 1 calc R U P A 1
H2B H 0.7252 0.6423 0.1747 0.082 Uiso 0.497(12) 1 calc R U P A 1
C50 C 0.8418(8) 0.6296(11) 0.1709(5) 0.079(4) Uani 0.503(12) 1 d . . P A 2
H50A H 0.9104 0.5915 0.1303 0.119 Uiso 0.503(12) 1 calc R U P A 2
H50B H 0.8680 0.6724 0.1998 0.119 Uiso 0.503(12) 1 calc R U P A 2
H50C H 0.7697 0.6876 0.1497 0.119 Uiso 0.503(12) 1 calc R U P A 2
C4 C 0.8077(10) 0.5352(12) 0.2202(6) 0.079(3) Uani 0.503(12) 1 d D . P A 2
H4A H 0.7953 0.4844 0.1885 0.095 Uiso 0.503(12) 1 calc R U P A 2
H4B H 0.8793 0.4821 0.2444 0.095 Uiso 0.503(12) 1 calc R U P A 2
C41 C 1.0745(7) 0.7209(9) 0.2419(3) 0.074(3) Uani 0.656(8) 1 d . U P D 1
H41A H 1.0734 0.6547 0.2184 0.110 Uiso 0.656(8) 1 calc R U P D 1
H41B H 1.1520 0.7328 0.2206 0.110 Uiso 0.656(8) 1 calc R U P D 1
H41C H 1.0032 0.7959 0.2328 0.110 Uiso 0.656(8) 1 calc R U P D 1
C59 C 1.1871(6) 0.5610(8) 0.3343(5) 0.088(3) Uani 0.656(8) 1 d . U P D 1
H59A H 1.1823 0.5354 0.3878 0.132 Uiso 0.656(8) 1 calc R U P D 1
H59B H 1.2648 0.5731 0.3144 0.132 Uiso 0.656(8) 1 calc R U P D 1
H59C H 1.1853 0.4982 0.3079 0.132 Uiso 0.656(8) 1 calc R U P D 1
C57 C 1.0827(9) 0.7747(10) 0.3652(5) 0.074(2) Uani 0.656(8) 1 d . U P D 1
H57A H 1.0181 0.8563 0.3591 0.110 Uiso 0.656(8) 1 calc R U P D 1
H57B H 1.1650 0.7776 0.3466 0.110 Uiso 0.656(8) 1 calc R U P D 1
H57C H 1.0754 0.7459 0.4183 0.110 Uiso 0.656(8) 1 calc R U P D 1
C35 C 1.1259(15) 0.7017(17) 0.3749(10) 0.069(4) Uani 0.344(8) 1 d . U P D 2
H35A H 1.0683 0.7691 0.4053 0.103 Uiso 0.344(8) 1 calc R U P D 2
H35B H 1.1996 0.7180 0.3496 0.103 Uiso 0.344(8) 1 calc R U P D 2
H35C H 1.1512 0.6261 0.4073 0.103 Uiso 0.344(8) 1 calc R U P D 2
C33 C 1.1403(11) 0.6068(13) 0.2641(7) 0.064(4) Uani 0.344(8) 1 d . U P D 2
H33A H 1.1761 0.5240 0.2872 0.097 Uiso 0.344(8) 1 calc R U P D 2
H33B H 1.2075 0.6308 0.2353 0.097 Uiso 0.344(8) 1 calc R U P D 2
H33C H 1.0866 0.6094 0.2307 0.097 Uiso 0.344(8) 1 calc R U P D 2
C34 C 1.0317(11) 0.8292(13) 0.2675(8) 0.072(4) Uani 0.344(8) 1 d . U P D 2
H34A H 0.9822 0.8319 0.2314 0.108 Uiso 0.344(8) 1 calc R U P D 2
H34B H 1.1091 0.8371 0.2407 0.108 Uiso 0.344(8) 1 calc R U P D 2
H34C H 0.9839 0.8961 0.3000 0.108 Uiso 0.344(8) 1 calc R U P D 2
C30 C 0.5864(16) 0.8401(15) 0.5915(8) 0.103(5) Uani 0.474(17) 1 d . U P B 2
H30A H 0.5945 0.8734 0.5393 0.154 Uiso 0.474(17) 1 calc R U P B 2
H30B H 0.6175 0.8783 0.6204 0.154 Uiso 0.474(17) 1 calc R U P B 2
H30C H 0.4985 0.8564 0.6124 0.154 Uiso 0.474(17) 1 calc R U P B 2
C32 C 0.6602(10) 0.7063(13) 0.5951(6) 0.077(4) Uani 0.474(17) 1 d . . P B 2
H32A H 0.7393 0.6844 0.5583 0.092 Uiso 0.474(17) 1 calc R U P B 2
H32B H 0.6784 0.6739 0.6458 0.092 Uiso 0.474(17) 1 calc R U P B 2
C52 C 0.8527(9) 0.3332(6) -0.0221(4) 0.108(4) Uani 0.721(10) 1 d D . P E 1
H52A H 0.9036 0.3156 0.0160 0.162 Uiso 0.721(10) 1 calc R U P E 1
H52B H 0.9044 0.3328 -0.0719 0.162 Uiso 0.721(10) 1 calc R U P E 1
H52C H 0.8182 0.2712 -0.0167 0.162 Uiso 0.721(10) 1 calc R U P E 1
C46 C 0.8128(8) 0.5473(7) -0.0334(5) 0.099(3) Uani 0.721(10) 1 d D . P E 1
H46A H 0.7505 0.6307 -0.0286 0.148 Uiso 0.721(10) 1 calc R U P E 1
H46B H 0.8585 0.5386 -0.0851 0.148 Uiso 0.721(10) 1 calc R U P E 1
H46C H 0.8712 0.5295 0.0003 0.148 Uiso 0.721(10) 1 calc R U P E 1
C48 C 0.6611(9) 0.4855(15) -0.0654(5) 0.145(5) Uani 0.721(10) 1 d D U P E 1
H48A H 0.6227 0.4259 -0.0555 0.218 Uiso 0.721(10) 1 calc R U P E 1
H48B H 0.7078 0.4819 -0.1168 0.218 Uiso 0.721(10) 1 calc R U P E 1
H48C H 0.5960 0.5673 -0.0587 0.218 Uiso 0.721(10) 1 calc R U P E 1
C8A C 0.7390(16) 0.3418(13) -0.0380(6) 0.060(4) Uani 0.279(10) 1 d D . P E 2
H8AA H 0.7727 0.2711 -0.0033 0.090 Uiso 0.279(10) 1 calc R U P E 2
H8AB H 0.7876 0.3253 -0.0886 0.090 Uiso 0.279(10) 1 calc R U P E 2
H8AC H 0.6519 0.3580 -0.0377 0.090 Uiso 0.279(10) 1 calc R U P E 2
C7A C 0.678(2) 0.5514(17) -0.0688(9) 0.093(8) Uani 0.279(10) 1 d D U P E 2
H7AA H 0.5914 0.5584 -0.0593 0.140 Uiso 0.279(10) 1 calc R U P E 2
H7AB H 0.7183 0.5265 -0.1195 0.140 Uiso 0.279(10) 1 calc R U P E 2
H7AC H 0.6789 0.6302 -0.0639 0.140 Uiso 0.279(10) 1 calc R U P E 2
C3A C 0.8802(15) 0.424(3) -0.0073(12) 0.125(9) Uani 0.279(10) 1 d D U P E 2
H3AA H 0.8833 0.4688 0.0310 0.188 Uiso 0.279(10) 1 calc R U P E 2
H3AB H 0.9253 0.4437 -0.0557 0.188 Uiso 0.279(10) 1 calc R U P E 2
H3AC H 0.9188 0.3361 0.0063 0.188 Uiso 0.279(10) 1 calc R U P E 2
C40 C 0.9960(4) 0.2076(4) 0.2796(2) 0.0728(13) Uani 1 1 d . . . . .
C10 C 0.6648(5) 1.0164(4) 0.0947(2) 0.0714(13) Uani 1 1 d . . . . .
C39 C 0.7849(4) 1.0147(4) 0.1084(2) 0.0681(11) Uani 1 1 d . . . . .
H39A H 0.7678 1.0565 0.1534 0.102 Uiso 1 1 calc R U . . .
H39B H 0.8212 1.0561 0.0653 0.102 Uiso 1 1 calc R U . . .
H39C H 0.8436 0.9303 0.1153 0.102 Uiso 1 1 calc R U . . .
C38 C 0.5756(13) 1.1370(14) 0.0823(9) 0.104(5) Uani 0.69(3) 1 d . U P F 1
H38A H 0.5040 1.1333 0.0676 0.155 Uiso 0.69(3) 1 calc R U P F 1
H38B H 0.6140 1.1815 0.0424 0.155 Uiso 0.69(3) 1 calc R U P F 1
H38C H 0.5477 1.1788 0.1284 0.155 Uiso 0.69(3) 1 calc R U P F 1
C42 C 0.7156(19) 0.9449(19) 0.0197(5) 0.108(5) Uani 0.69(3) 1 d . U P F 1
H42A H 0.7702 0.8603 0.0309 0.162 Uiso 0.69(3) 1 calc R U P F 1
H42B H 0.7624 0.9842 -0.0183 0.162 Uiso 0.69(3) 1 calc R U P F 1
H42C H 0.6450 0.9467 0.0008 0.162 Uiso 0.69(3) 1 calc R U P F 1
C42A C 0.636(3) 1.021(3) 0.0239(10) 0.079(7) Uani 0.31(3) 1 d . U P F 2
H42D H 0.6679 0.9387 0.0081 0.118 Uiso 0.31(3) 1 calc R U P F 2
H42E H 0.6749 1.0694 -0.0127 0.118 Uiso 0.31(3) 1 calc R U P F 2
H42F H 0.5455 1.0591 0.0271 0.118 Uiso 0.31(3) 1 calc R U P F 2
C38A C 0.559(2) 1.170(2) 0.1181(17) 0.076(7) Uani 0.31(3) 1 d . U P F 2
H38D H 0.4737 1.1813 0.1165 0.113 Uiso 0.31(3) 1 calc R U P F 2
H38E H 0.5828 1.2286 0.0819 0.113 Uiso 0.31(3) 1 calc R U P F 2
H38F H 0.5630 1.1818 0.1684 0.113 Uiso 0.31(3) 1 calc 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 3.1074(7) . ?
Ti1 Ti2 3.0773(7) 2_666 ?
Ti1 O5 2.0504(19) . ?
Ti1 O6 1.7969(19) . ?
Ti1 O4 2.033(2) . ?
Ti1 O3 1.856(2) . ?
Ti1 O2 1.847(2) . ?
Ti1 O1 2.243(2) . ?
Ti2 Ti1 3.0772(7) 2_666 ?
Ti2 Ti2 3.3215(10) 2_666 ?
Ti2 O5 2.0244(19) . ?
Ti2 O6 2.1492(19) . ?
Ti2 O6 2.0901(19) 2_666 ?
Ti2 O4 2.0298(19) 2_666 ?
Ti2 O8 1.780(2) . ?
Ti2 O7 1.782(2) . ?
O5 C13 1.366(3) . ?
O6 Ti2 2.090(2) 2_666 ?
O4 Ti2 2.0298(19) 2_666 ?
O4 C5 1.369(3) . ?
O3 C20 1.358(3) . ?
O2 C24 1.361(3) . ?
O1 H1A 0.849(10) . ?
O1 H1B 0.850(10) . ?
O1 C2 1.391(7) . ?
O1 C4 1.425(9) . ?
O8 C1 1.402(4) . ?
O7 C31 1.459(10) . ?
O7 C32 1.413(10) . ?
C20 C21 1.401(4) . ?
C20 C16 1.397(4) . ?
C21 C22 1.519(4) . ?
C21 C19 1.394(4) . ?
C13 C14 1.401(4) . ?
C13 C8 1.400(5) . ?
C16 C15 1.527(4) . ?
C16 C17 1.393(4) . ?
C5 C58 1.405(5) . ?
C5 C6 1.392(5) . ?
C23 C22 1.522(5) . ?
C23 C24 1.404(4) . ?
C23 C28 1.385(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(5) . ?
C7 C58 1.519(5) . ?
C14 C15 1.518(5) . ?
C14 C12 1.392(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C8 C9 1.391(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(5) . ?
C24 C25 1.404(5) . ?
C58 C54 1.391(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.396(5) . ?
C18 C17 1.388(5) . ?
C18 C10 1.536(5) . ?
C27 C00S 1.527(5) . ?
C27 C26 1.394(5) . ?
C00S C52 1.518(8) . ?
C00S C46 1.547(7) . ?
C00S C48 1.483(8) . ?
C00S C8A 1.595(12) . ?
C00S C7A 1.513(15) . ?
C00S C3A 1.501(15) . ?
C25 C26 1.390(5) . ?
C25 C011 1.517(5) . ?
C26 H26 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.389(6) . ?
C17 H17 0.9500 . ?
C6 C011 1.529(6) . ?
C6 C44 1.400(5) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C3 1.473(6) . ?
C9 H9 0.9500 . ?
C9 C11 1.393(5) . ?
C11 C016 1.538(5) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C40 1.386(7) . ?
C016 C41 1.456(7) . ?
C016 C59 1.655(9) . ?
C016 C57 1.491(10) . ?
C016 C35 1.386(17) . ?
C016 C33 1.455(13) . ?
C016 C34 1.756(12) . ?
C54 H54 0.9500 . ?
C54 C40 1.383(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C29 1.49(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C43 1.521(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C43 1.495(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C43 1.52(3) . ?
C43 C40 1.519(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C53 1.557(15) . ?
C53 C47 1.510(14) . ?
C53 C55 1.493(16) . ?
C53 C40 1.607(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C2 1.453(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C4 1.474(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C32 1.49(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C10 C39 1.514(6) . ?
C10 C38 1.429(14) . ?
C10 C42 1.614(11) . ?
C10 C42A 1.415(17) . ?
C10 C38A 1.82(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 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
Ti2 Ti1 Ti2 64.964(19) 2_666 . ?
O5 Ti1 Ti2 40.00(5) . . ?
O5 Ti1 Ti2 87.75(5) . 2_666 ?
O5 Ti1 O1 82.57(8) . . ?
O6 Ti1 Ti2 42.26(6) . . ?
O6 Ti1 Ti2 41.13(6) . 2_666 ?
O6 Ti1 O5 81.17(8) . . ?
O6 Ti1 O4 80.61(8) . . ?
O6 Ti1 O3 107.69(9) . . ?
O6 Ti1 O2 107.25(9) . . ?
O6 Ti1 O1 158.07(8) . . ?
O4 Ti1 Ti2 86.88(6) . . ?
O4 Ti1 Ti2 40.72(5) . 2_666 ?
O4 Ti1 O5 83.51(8) . . ?
O4 Ti1 O1 83.02(8) . . ?
O3 Ti1 Ti2 148.71(6) . 2_666 ?
O3 Ti1 Ti2 93.80(6) . . ?
O3 Ti1 O5 89.45(8) . . ?
O3 Ti1 O4 168.22(8) . . ?
O3 Ti1 O1 86.72(8) . . ?
O2 Ti1 Ti2 93.49(6) . 2_666 ?
O2 Ti1 Ti2 149.42(6) . . ?
O2 Ti1 O5 168.39(9) . . ?
O2 Ti1 O4 89.90(9) . . ?
O2 Ti1 O3 95.38(9) . . ?
O2 Ti1 O1 87.15(9) . . ?
O1 Ti1 Ti2 123.70(6) . 2_666 ?
O1 Ti1 Ti2 122.50(6) . . ?
Ti1 Ti2 Ti1 115.037(19) 2_666 . ?
Ti1 Ti2 Ti2 57.079(17) . 2_666 ?
Ti1 Ti2 Ti2 57.957(17) 2_666 2_666 ?
O5 Ti2 Ti1 40.62(5) . . ?
O5 Ti2 Ti1 127.58(6) . 2_666 ?
O5 Ti2 Ti2 81.66(6) . 2_666 ?
O5 Ti2 O6 93.15(8) . 2_666 ?
O5 Ti2 O6 73.88(7) . . ?
O5 Ti2 O4 162.88(8) . 2_666 ?
O6 Ti2 Ti1 34.21(5) . . ?
O6 Ti2 Ti1 88.98(5) . 2_666 ?
O6 Ti2 Ti1 89.24(5) 2_666 . ?
O6 Ti2 Ti1 34.44(5) 2_666 2_666 ?
O6 Ti2 Ti2 37.79(5) . 2_666 ?
O6 Ti2 Ti2 39.06(5) 2_666 2_666 ?
O6 Ti2 O6 76.85(8) 2_666 . ?
O4 Ti2 Ti1 40.81(6) 2_666 2_666 ?
O4 Ti2 Ti1 125.95(6) 2_666 . ?
O4 Ti2 Ti2 81.26(6) 2_666 2_666 ?
O4 Ti2 O6 74.15(8) 2_666 2_666 ?
O4 Ti2 O6 91.76(8) 2_666 . ?
O8 Ti2 Ti1 89.26(7) . . ?
O8 Ti2 Ti1 132.22(7) . 2_666 ?
O8 Ti2 Ti2 127.62(8) . 2_666 ?
O8 Ti2 O5 98.07(9) . . ?
O8 Ti2 O6 91.41(9) . . ?
O8 Ti2 O6 160.88(9) . 2_666 ?
O8 Ti2 O4 91.44(9) . 2_666 ?
O8 Ti2 O7 99.61(11) . . ?
O7 Ti2 Ti1 93.13(7) . 2_666 ?
O7 Ti2 Ti1 132.18(7) . . ?
O7 Ti2 Ti2 132.75(9) . 2_666 ?
O7 Ti2 O5 91.56(9) . . ?
O7 Ti2 O6 162.92(10) . . ?
O7 Ti2 O6 95.49(10) . 2_666 ?
O7 Ti2 O4 100.89(9) . 2_666 ?
Ti2 O5 Ti1 99.39(8) . . ?
C13 O5 Ti1 125.94(16) . . ?
C13 O5 Ti2 134.60(17) . . ?
Ti1 O6 Ti2 104.43(9) . 2_666 ?
Ti1 O6 Ti2 103.54(8) . . ?
Ti2 O6 Ti2 103.15(8) 2_666 . ?
Ti2 O4 Ti1 98.47(8) 2_666 . ?
C5 O4 Ti1 127.56(17) . . ?
C5 O4 Ti2 133.82(17) . 2_666 ?
C20 O3 Ti1 129.47(17) . . ?
C24 O2 Ti1 128.45(18) . . ?
Ti1 O1 H1A 93.5(12) . . ?
Ti1 O1 H1B 89.7(12) . . ?
C2 O1 Ti1 157.8(5) . . ?
C2 O1 H1A 108.7(13) . . ?
C4 O1 Ti1 161.4(5) . . ?
C4 O1 H1B 108.3(13) . . ?
C1 O8 Ti2 150.2(2) . . ?
C31 O7 Ti2 130.2(5) . . ?
C32 O7 Ti2 163.1(5) . . ?
O3 C20 C21 120.1(3) . . ?
O3 C20 C16 118.9(2) . . ?
C16 C20 C21 121.0(3) . . ?
C20 C21 C22 121.2(3) . . ?
C19 C21 C20 118.2(3) . . ?
C19 C21 C22 120.5(3) . . ?
O5 C13 C14 119.7(3) . . ?
O5 C13 C8 118.9(3) . . ?
C8 C13 C14 121.1(3) . . ?
C20 C16 C15 120.6(3) . . ?
C17 C16 C20 118.1(3) . . ?
C17 C16 C15 121.2(3) . . ?
O4 C5 C58 118.6(3) . . ?
O4 C5 C6 119.9(3) . . ?
C6 C5 C58 121.3(3) . . ?
C24 C23 C22 121.0(3) . . ?
C28 C23 C22 121.0(3) . . ?
C28 C23 C24 117.9(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C58 C7 H7A 108.9 . . ?
C58 C7 H7B 108.9 . . ?
C58 C7 C8 113.2(3) . . ?
C13 C14 C15 122.1(3) . . ?
C12 C14 C13 118.0(3) . . ?
C12 C14 C15 119.7(3) . . ?
C21 C22 C23 113.8(2) . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 C16 112.3(3) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C13 C8 C7 121.6(3) . . ?
C9 C8 C13 118.1(3) . . ?
C9 C8 C7 120.1(3) . . ?
C21 C19 H19 118.6 . . ?
C18 C19 C21 122.7(3) . . ?
C18 C19 H19 118.6 . . ?
O2 C24 C23 119.8(3) . . ?
O2 C24 C25 118.9(3) . . ?
C25 C24 C23 121.2(3) . . ?
C5 C58 C7 122.0(3) . . ?
C54 C58 C5 117.7(4) . . ?
C54 C58 C7 120.3(3) . . ?
C23 C28 H28 118.5 . . ?
C23 C28 C27 123.1(3) . . ?
C27 C28 H28 118.5 . . ?
C19 C18 C10 121.4(3) . . ?
C17 C18 C19 116.9(3) . . ?
C17 C18 C10 121.7(3) . . ?
C28 C27 C00S 121.0(3) . . ?
C26 C27 C28 117.0(3) . . ?
C26 C27 C00S 122.0(3) . . ?
C27 C00S C46 108.2(4) . . ?
C27 C00S C8A 106.9(5) . . ?
C52 C00S C27 113.9(4) . . ?
C52 C00S C46 104.1(5) . . ?
C48 C00S C27 110.2(5) . . ?
C48 C00S C52 112.0(7) . . ?
C48 C00S C46 108.0(7) . . ?
C7A C00S C27 112.2(9) . . ?
C7A C00S C8A 97.8(10) . . ?
C3A C00S C27 105.6(9) . . ?
C3A C00S C8A 107.2(15) . . ?
C3A C00S C7A 125.6(14) . . ?
C24 C25 C011 119.9(3) . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 C011 121.9(3) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 C27 122.7(3) . . ?
C25 C26 H26 118.6 . . ?
C14 C12 H12 118.5 . . ?
C11 C12 C14 122.9(3) . . ?
C11 C12 H12 118.5 . . ?
C16 C17 H17 118.5 . . ?
C18 C17 C16 123.1(3) . . ?
C18 C17 H17 118.5 . . ?
C5 C6 C011 121.1(3) . . ?
C5 C6 C44 117.8(4) . . ?
C44 C6 C011 120.9(3) . . ?
O8 C1 H1C 109.4 . . ?
O8 C1 H1D 109.4 . . ?
O8 C1 C3 111.4(4) . . ?
H1C C1 H1D 108.0 . . ?
C3 C1 H1C 109.4 . . ?
C3 C1 H1D 109.4 . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C11 122.8(4) . . ?
C11 C9 H9 118.6 . . ?
C12 C11 C9 117.0(3) . . ?
C12 C11 C016 121.1(4) . . ?
C9 C11 C016 121.8(4) . . ?
C25 C011 C6 112.8(3) . . ?
C25 C011 H01A 109.0 . . ?
C25 C011 H01B 109.0 . . ?
C6 C011 H01A 109.0 . . ?
C6 C011 H01B 109.0 . . ?
H01A C011 H01B 107.8 . . ?
C6 C44 H44 118.5 . . ?
C40 C44 C6 122.9(4) . . ?
C40 C44 H44 118.5 . . ?
C11 C016 C59 109.7(4) . . ?
C11 C016 C34 108.4(5) . . ?
C41 C016 C11 110.2(4) . . ?
C41 C016 C59 107.5(5) . . ?
C41 C016 C57 116.3(5) . . ?
C57 C016 C11 109.8(4) . . ?
C57 C016 C59 103.0(5) . . ?
C35 C016 C11 113.0(7) . . ?
C35 C016 C33 118.9(9) . . ?
C35 C016 C34 104.1(9) . . ?
C33 C016 C11 110.9(5) . . ?
C33 C016 C34 99.9(8) . . ?
C58 C54 H54 118.4 . . ?
C40 C54 C58 123.2(4) . . ?
C40 C54 H54 118.4 . . ?
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 . . ?
O7 C31 H31A 109.7 . . ?
O7 C31 H31B 109.7 . . ?
O7 C31 C29 109.7(10) . . ?
H31A C31 H31B 108.2 . . ?
C29 C31 H31A 109.7 . . ?
C29 C31 H31B 109.7 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C43 C56 H56A 109.5 . . ?
C43 C56 H56B 109.5 . . ?
C43 C56 H56C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C36 H36A 109.5 . . ?
C43 C36 H36B 109.5 . . ?
C43 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C37 H37A 109.5 . . ?
C43 C37 H37B 109.5 . . ?
C43 C37 H37C 109.5 . . ?
C36 C43 C56 110.3(12) . . ?
C36 C43 C37 111.8(16) . . ?
C36 C43 C40 123.6(9) . . ?
C37 C43 C56 101.6(17) . . ?
C37 C43 C40 104.8(13) . . ?
C40 C43 C56 102.4(9) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C53 C45 H45A 109.5 . . ?
C53 C45 H45B 109.5 . . ?
C53 C45 H45C 109.5 . . ?
C45 C53 C40 105.0(8) . . ?
C47 C53 C45 104.7(10) . . ?
C47 C53 C40 104.5(8) . . ?
C55 C53 C45 112.2(11) . . ?
C55 C53 C47 111.2(9) . . ?
C55 C53 C40 118.1(8) . . ?
C53 C47 H47A 109.5 . . ?
C53 C47 H47B 109.5 . . ?
C53 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C2 C49 H49A 109.5 . . ?
C2 C49 H49B 109.5 . . ?
C2 C49 H49C 109.5 . . ?
O1 C2 C49 118.2(10) . . ?
O1 C2 H2A 107.8 . . ?
O1 C2 H2B 107.8 . . ?
C49 C2 H2A 107.8 . . ?
C49 C2 H2B 107.8 . . ?
H2A C2 H2B 107.1 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C4 C50 H50A 109.5 . . ?
C4 C50 H50B 109.5 . . ?
C4 C50 H50C 109.5 . . ?
O1 C4 C50 117.1(10) . . ?
O1 C4 H4A 108.0 . . ?
O1 C4 H4B 108.0 . . ?
C50 C4 H4A 108.0 . . ?
C50 C4 H4B 108.0 . . ?
H4A C4 H4B 107.3 . . ?
C016 C41 H41A 109.5 . . ?
C016 C41 H41B 109.5 . . ?
C016 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C016 C59 H59A 109.5 . . ?
C016 C59 H59B 109.5 . . ?
C016 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C016 C57 H57A 109.5 . . ?
C016 C57 H57B 109.5 . . ?
C016 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C016 C35 H35A 109.5 . . ?
C016 C35 H35B 109.5 . . ?
C016 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C016 C33 H33A 109.5 . . ?
C016 C33 H33B 109.5 . . ?
C016 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C016 C34 H34A 109.5 . . ?
C016 C34 H34B 109.5 . . ?
C016 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
O7 C32 C30 100.6(10) . . ?
O7 C32 H32A 111.6 . . ?
O7 C32 H32B 111.6 . . ?
C30 C32 H32A 111.6 . . ?
C30 C32 H32B 111.6 . . ?
H32A C32 H32B 109.4 . . ?
C00S C52 H52A 109.5 . . ?
C00S C52 H52B 109.5 . . ?
C00S C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C00S C46 H46A 109.5 . . ?
C00S C46 H46B 109.5 . . ?
C00S C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C00S C48 H48A 109.5 . . ?
C00S C48 H48B 109.5 . . ?
C00S C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C00S C8A H8AA 109.5 . . ?
C00S C8A H8AB 109.5 . . ?
C00S C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C00S C7A H7AA 109.5 . . ?
C00S C7A H7AB 109.5 . . ?
C00S C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C00S C3A H3AA 109.5 . . ?
C00S C3A H3AB 109.5 . . ?
C00S C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C44 C40 C43 109.4(7) . . ?
C44 C40 C53 133.2(6) . . ?
C54 C40 C44 117.0(3) . . ?
C54 C40 C43 133.6(7) . . ?
C54 C40 C53 109.5(6) . . ?
C18 C10 C42 109.4(5) . . ?
C18 C10 C38A 99.3(9) . . ?
C39 C10 C18 111.8(3) . . ?
C39 C10 C42 100.4(7) . . ?
C39 C10 C38A 100.4(8) . . ?
C38 C10 C18 111.1(6) . . ?
C38 C10 C39 112.5(7) . . ?
C38 C10 C42 111.2(7) . . ?
C42A C10 C18 115.0(7) . . ?
C42A C10 C39 125.6(11) . . ?
C42A C10 C38A 97.9(13) . . ?
C10 C39 H39A 109.5 . . ?
C10 C39 H39B 109.5 . . ?
C10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C38 H38A 109.5 . . ?
C10 C38 H38B 109.5 . . ?
C10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 C42 H42A 109.5 . . ?
C10 C42 H42B 109.5 . . ?
C10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C10 C42A H42D 109.5 . . ?
C10 C42A H42E 109.5 . . ?
C10 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C10 C38A H38D 109.5 . . ?
C10 C38A H38E 109.5 . . ?
C10 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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 O8 C1 -63.7(5) 2_666 . . . ?
Ti1 Ti2 O8 C1 60.4(4) . . . . ?
Ti1 Ti2 O7 C31 -139.3(6) 2_666 . . . ?
Ti1 Ti2 O7 C31 92.3(6) . . . . ?
Ti1 Ti2 O7 C32 153(2) 2_666 . . . ?
Ti1 Ti2 O7 C32 25(2) . . . . ?
Ti1 O5 C13 C14 82.6(3) . . . . ?
Ti1 O5 C13 C8 -91.0(3) . . . . ?
Ti1 O4 C5 C58 91.7(3) . . . . ?
Ti1 O4 C5 C6 -83.8(3) . . . . ?
Ti1 O3 C20 C21 83.3(3) . . . . ?
Ti1 O3 C20 C16 -94.3(3) . . . . ?
Ti1 O2 C24 C23 -83.8(3) . . . . ?
Ti1 O2 C24 C25 92.8(3) . . . . ?
Ti1 O1 C2 C49 -164.4(8) . . . . ?
Ti1 O1 C4 C50 149.0(11) . . . . ?
Ti2 Ti1 O6 Ti2 107.67(11) 2_666 . . . ?
Ti2 Ti1 O6 Ti2 -107.67(11) . . . 2_666 ?
Ti2 Ti1 O3 C20 173.27(17) 2_666 . . . ?
Ti2 Ti1 O3 C20 128.3(2) . . . . ?
Ti2 Ti1 O2 C24 -171.33(19) . . . . ?
Ti2 Ti1 O2 C24 -128.2(2) 2_666 . . . ?
Ti2 Ti2 O8 C1 14.5(5) 2_666 . . . ?
Ti2 Ti2 O7 C31 173.0(6) 2_666 . . . ?
Ti2 Ti2 O7 C32 105(2) 2_666 . . . ?
Ti2 O5 C13 C14 -93.6(3) . . . . ?
Ti2 O5 C13 C8 92.7(3) . . . . ?
Ti2 O4 C5 C58 -94.0(3) 2_666 . . . ?
Ti2 O4 C5 C6 90.6(3) 2_666 . . . ?
Ti2 O8 C1 C3 139.2(4) . . . . ?
Ti2 O7 C31 C29 -139.5(8) . . . . ?
Ti2 O7 C32 C30 76(2) . . . . ?
O5 Ti1 O6 Ti2 -96.75(9) . . . 2_666 ?
O5 Ti1 O6 Ti2 10.92(8) . . . . ?
O5 Ti1 O3 C20 88.5(2) . . . . ?
O5 Ti1 O2 C24 -32.4(6) . . . . ?
O5 Ti2 O8 C1 100.1(4) . . . . ?
O5 Ti2 O7 C31 92.9(6) . . . . ?
O5 Ti2 O7 C32 25(2) . . . . ?
O5 C13 C14 C15 0.7(4) . . . . ?
O5 C13 C14 C12 -174.7(3) . . . . ?
O5 C13 C8 C7 -1.0(4) . . . . ?
O5 C13 C8 C9 175.0(3) . . . . ?
O6 Ti1 O3 C20 169.1(2) . . . . ?
O6 Ti1 O2 C24 -167.8(2) . . . . ?
O6 Ti2 O8 C1 -25.2(6) 2_666 . . . ?
O6 Ti2 O8 C1 26.2(4) . . . . ?
O6 Ti2 O7 C31 124.0(6) . . . . ?
O6 Ti2 O7 C31 -173.8(6) 2_666 . . . ?
O6 Ti2 O7 C32 56(2) . . . . ?
O6 Ti2 O7 C32 119(2) 2_666 . . . ?
O4 Ti1 O6 Ti2 95.74(9) . . . . ?
O4 Ti1 O6 Ti2 -11.93(8) . . . 2_666 ?
O4 Ti1 O3 C20 35.4(5) . . . . ?
O4 Ti1 O2 C24 -87.6(2) . . . . ?
O4 Ti2 O8 C1 -65.6(4) 2_666 . . . ?
O4 Ti2 O7 C31 -98.9(6) 2_666 . . . ?
O4 Ti2 O7 C32 -167(2) 2_666 . . . ?
O4 C5 C58 C7 -1.3(4) . . . . ?
O4 C5 C58 C54 -179.0(3) . . . . ?
O4 C5 C6 C011 3.0(4) . . . . ?
O4 C5 C6 C44 178.7(3) . . . . ?
O3 Ti1 O6 Ti2 -75.65(10) . . . . ?
O3 Ti1 O6 Ti2 176.68(8) . . . 2_666 ?
O3 Ti1 O2 C24 81.8(2) . . . . ?
O3 C20 C21 C22 -2.0(4) . . . . ?
O3 C20 C21 C19 -179.2(3) . . . . ?
O3 C20 C16 C15 4.0(4) . . . . ?
O3 C20 C16 C17 179.6(3) . . . . ?
O2 Ti1 O6 Ti2 75.02(10) . . . 2_666 ?
O2 Ti1 O6 Ti2 -177.31(9) . . . . ?
O2 Ti1 O3 C20 -80.9(2) . . . . ?
O2 C24 C25 C26 -177.0(3) . . . . ?
O2 C24 C25 C011 -1.3(5) . . . . ?
O1 Ti1 O6 Ti2 -54.2(3) . . . 2_666 ?
O1 Ti1 O6 Ti2 53.5(3) . . . . ?
O1 Ti1 O3 C20 5.9(2) . . . . ?
O1 Ti1 O2 C24 -4.6(2) . . . . ?
O8 Ti2 O7 C31 -5.5(6) . . . . ?
O8 Ti2 O7 C32 -73(2) . . . . ?
O7 Ti2 O8 C1 -166.9(4) . . . . ?
C20 C21 C22 C23 -90.2(3) . . . . ?
C20 C21 C19 C18 1.3(5) . . . . ?
C20 C16 C15 C14 88.8(4) . . . . ?
C20 C16 C17 C18 -2.2(5) . . . . ?
C21 C20 C16 C15 -173.5(3) . . . . ?
C21 C20 C16 C17 2.1(5) . . . . ?
C21 C19 C18 C17 -1.3(5) . . . . ?
C21 C19 C18 C10 179.6(4) . . . . ?
C13 C14 C15 C16 -94.7(3) . . . . ?
C13 C14 C12 C11 1.3(5) . . . . ?
C13 C8 C9 C11 -1.8(5) . . . . ?
C16 C20 C21 C22 175.5(3) . . . . ?
C16 C20 C21 C19 -1.7(4) . . . . ?
C5 C58 C54 C40 1.4(5) . . . . ?
C5 C6 C011 C25 92.0(4) . . . . ?
C5 C6 C44 C40 -0.8(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C23 C24 C25 C011 175.2(3) . . . . ?
C23 C28 C27 C00S -178.2(3) . . . . ?
C23 C28 C27 C26 1.2(5) . . . . ?
C7 C8 C9 C11 174.2(3) . . . . ?
C7 C58 C54 C40 -176.4(3) . . . . ?
C14 C13 C8 C7 -174.5(3) . . . . ?
C14 C13 C8 C9 1.5(5) . . . . ?
C14 C12 C11 C9 -1.6(5) . . . . ?
C14 C12 C11 C016 174.9(3) . . . . ?
C22 C21 C19 C18 -175.9(3) . . . . ?
C22 C23 C24 O2 0.3(4) . . . . ?
C22 C23 C24 C25 -176.2(3) . . . . ?
C22 C23 C28 C27 175.9(3) . . . . ?
C15 C16 C17 C18 173.4(3) . . . . ?
C15 C14 C12 C11 -174.3(3) . . . . ?
C8 C13 C14 C15 174.2(3) . . . . ?
C8 C13 C14 C12 -1.2(4) . . . . ?
C8 C7 C58 C5 -90.0(3) . . . . ?
C8 C7 C58 C54 87.7(4) . . . . ?
C8 C9 C11 C12 1.8(5) . . . . ?
C8 C9 C11 C016 -174.6(3) . . . . ?
C19 C21 C22 C23 86.9(3) . . . . ?
C19 C18 C17 C16 1.8(6) . . . . ?
C19 C18 C10 C39 -146.5(4) . . . . ?
C19 C18 C10 C38 86.8(10) . . . . ?
C19 C18 C10 C42 -36.3(10) . . . . ?
C19 C18 C10 C42A 5.0(18) . . . . ?
C19 C18 C10 C38A 108.3(9) . . . . ?
C24 C23 C22 C21 92.1(3) . . . . ?
C24 C23 C28 C27 -0.9(5) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C24 C25 C011 C6 -92.8(4) . . . . ?
C58 C5 C6 C011 -172.3(3) . . . . ?
C58 C5 C6 C44 3.3(5) . . . . ?
C58 C7 C8 C13 92.7(4) . . . . ?
C58 C7 C8 C9 -83.2(4) . . . . ?
C58 C54 C40 C44 1.0(5) . . . . ?
C58 C54 C40 C43 -176.5(7) . . . . ?
C58 C54 C40 C53 175.5(5) . . . . ?
C28 C23 C22 C21 -84.6(3) . . . . ?
C28 C23 C24 O2 177.0(3) . . . . ?
C28 C23 C24 C25 0.5(4) . . . . ?
C28 C27 C00S C52 171.0(6) . . . . ?
C28 C27 C00S C46 55.8(6) . . . . ?
C28 C27 C00S C48 -62.2(8) . . . . ?
C28 C27 C00S C8A -131.2(7) . . . . ?
C28 C27 C00S C7A -25.1(11) . . . . ?
C28 C27 C00S C3A 114.9(14) . . . . ?
C28 C27 C26 C25 -1.1(5) . . . . ?
C00S C27 C26 C25 178.2(3) . . . . ?
C26 C27 C00S C52 -8.3(7) . . . . ?
C26 C27 C00S C46 -123.5(5) . . . . ?
C26 C27 C00S C48 118.5(8) . . . . ?
C26 C27 C00S C8A 49.5(8) . . . . ?
C26 C27 C00S C7A 155.6(10) . . . . ?
C26 C27 C00S C3A -64.4(15) . . . . ?
C26 C25 C011 C6 82.8(4) . . . . ?
C12 C14 C15 C16 80.7(4) . . . . ?
C12 C11 C016 C41 -62.3(6) . . . . ?
C12 C11 C016 C59 179.6(4) . . . . ?
C12 C11 C016 C57 67.1(6) . . . . ?
C12 C11 C016 C35 102.9(9) . . . . ?
C12 C11 C016 C33 -120.6(7) . . . . ?
C12 C11 C016 C34 -11.9(8) . . . . ?
C17 C16 C15 C14 -86.6(4) . . . . ?
C17 C18 C10 C39 34.4(6) . . . . ?
C17 C18 C10 C38 -92.2(9) . . . . ?
C17 C18 C10 C42 144.7(9) . . . . ?
C17 C18 C10 C42A -174.0(17) . . . . ?
C17 C18 C10 C38A -70.7(9) . . . . ?
C6 C5 C58 C7 174.1(3) . . . . ?
C6 C5 C58 C54 -3.6(4) . . . . ?
C6 C44 C40 C54 -1.4(5) . . . . ?
C6 C44 C40 C43 176.7(6) . . . . ?
C6 C44 C40 C53 -174.2(6) . . . . ?
C9 C11 C016 C41 114.0(6) . . . . ?
C9 C11 C016 C59 -4.1(6) . . . . ?
C9 C11 C016 C57 -116.6(6) . . . . ?
C9 C11 C016 C35 -80.7(10) . . . . ?
C9 C11 C016 C33 55.7(7) . . . . ?
C9 C11 C016 C34 164.4(7) . . . . ?
C011 C25 C26 C27 -174.8(3) . . . . ?
C011 C6 C44 C40 174.8(3) . . . . ?
C44 C6 C011 C25 -83.4(4) . . . . ?
C31 O7 C32 C30 -7.2(9) . . . . ?
C56 C43 C40 C44 107.5(12) . . . . ?
C56 C43 C40 C54 -74.9(14) . . . . ?
C56 C43 C40 C53 -56.7(18) . . . . ?
C36 C43 C40 C44 -17.4(13) . . . . ?
C36 C43 C40 C54 160.3(10) . . . . ?
C36 C43 C40 C53 178(3) . . . . ?
C37 C43 C40 C44 -146.9(17) . . . . ?
C37 C43 C40 C54 31(2) . . . . ?
C37 C43 C40 C53 49(2) . . . . ?
C45 C53 C40 C44 -113.3(10) . . . . ?
C45 C53 C40 C54 73.4(10) . . . . ?
C45 C53 C40 C43 -93(2) . . . . ?
C47 C53 C40 C44 -3.4(11) . . . . ?
C47 C53 C40 C54 -176.6(7) . . . . ?
C47 C53 C40 C43 17.2(15) . . . . ?
C55 C53 C40 C44 120.8(9) . . . . ?
C55 C53 C40 C54 -52.4(10) . . . . ?
C55 C53 C40 C43 141(2) . . . . ?
C2 O1 C4 C50 4.2(9) . . . . ?
C4 O1 C2 C49 -13.5(10) . . . . ?
C32 O7 C31 C29 18.3(10) . . . . ?
C10 C18 C17 C16 -179.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.975
_oxdiff_exptl_absorpt_empirical_full_min 0.535
####################################################################### 
# 
# 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_Ti4-DMF
_database_code_depnum_ccdc_archive 'CCDC 2101664'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_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         'C106 H142 N2 O16 Ti4'
_chemical_formula_sum            'C106 H142 N2 O16 Ti4'
_chemical_formula_weight         1891.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONTi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.37700(10)
_cell_length_b                   12.6781(2)
_cell_length_c                   19.3873(2)
_cell_angle_alpha                90.5700(10)
_cell_angle_beta                 105.9730(10)
_cell_angle_gamma                114.5140(10)
_cell_volume                     2634.17(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17259
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.4460
_cell_measurement_theta_min      2.3910
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_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  0.0463
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34723
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.902
_diffrn_reflns_theta_min         2.395
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  25.00   0.50    0.54    --  -47.70  37.00   0.00  134
  2  ω    -24.00  28.00   0.50    0.54    --  -47.70  19.00 -60.00  104
  3  ω    -41.00  25.00   0.50    0.54    --  -47.70  37.00  60.00  132
  4  ω    -50.00 -25.00   0.50    2.14    --  -86.25  45.00  90.00   50
  5  ω    -79.00  25.00   0.50    0.54    --  -47.70 100.00  74.00  208
  6  ω    -13.00  23.00   0.50    0.54    --   47.70 -19.00  60.00   72
  7  ω      0.00  25.00   0.50    0.54    --   47.70-100.00 -31.00   50
  8  ω     28.00  54.00   0.50    0.54    --   47.70-100.00 -31.00   52
  9  ω     40.00  73.00   0.50    2.14    --  106.49-100.00 -31.00   66
 10  ω     44.00  71.00   0.50    2.14    --  106.49 -61.00 -30.00   54
 11  ω     83.00 108.00   0.50    2.14    --  106.49 -94.00  30.00   50
 12  ω     92.00 117.00   0.50    2.14    --  106.49-125.00 120.00   50
 13  ω     34.00 117.00   0.50    2.14    --  106.49-125.00 150.00  166
 14  ω     44.00  70.00   0.50    2.14    --  106.49 -61.00 120.00   52
 15  ω     40.00 103.00   0.50    2.14    --  106.49 -94.00 150.00  126
 16  ω     46.00 133.00   0.50    2.14    --  106.49-148.00  41.93  174
 17  ω     64.00 117.00   0.50    2.14    --  106.49-125.00-120.00  106
 18  ω     78.00 108.00   0.50    2.14    --  106.49 -94.00-150.00   60
 19  ω     37.00  69.00   0.50    2.14    --  106.49 -61.00-150.00   64
 20  ω     34.00 101.00   0.50    2.14    --  106.49 -77.00-150.00  134
 21  ω     34.00  92.00   0.50    2.14    --  106.49-125.00 -30.00  116
 22  ω     37.00 100.00   0.50    2.14    --  106.49-125.00  30.00  126
 23  ω     45.00 107.00   0.50    2.14    --  106.49-125.00  60.00  124
 24  ω     44.00  77.00   0.50    2.14    --  106.49-125.00 120.00   66
 25  ω     35.00  71.00   0.50    2.14    --  106.49 -61.00 150.00   72
 26  ω     93.00 173.00   0.50    2.14    --  106.49  15.00 150.00  160
 27  ω    115.00 178.00   0.50    2.14    --  106.49  15.00  60.00  126
 28  ω    116.00 165.00   0.50    2.14    --  106.49  30.00   0.00   98
 29  ω    105.00 131.00   0.50    2.14    --  106.49 100.00  74.00   52
 30  ω     86.00 173.00   0.50    2.14    --  106.49  77.00  30.00  174
 31  ω    108.00 177.00   0.50    2.14    --  106.49  30.00 -60.00  138
 32  ω    134.00 159.00   0.50    2.14    --  106.49  30.00-150.00   50
 33  ω    104.00 131.00   0.50    2.14    --  106.49  30.00-150.00   54
 34  ω    -69.00 -16.00   0.50    2.14    --  -86.25  61.00 120.00  106
 35  ω    -83.00 -58.00   0.50    2.14    --  -86.25 100.00  74.00   50
 36  ω    -71.00 -44.00   0.50    2.14    --  -86.25  61.00-180.00   54
 37  ω   -137.00-111.00   0.50    2.14    --  -86.25-100.00 -31.00   52
 38  ω   -156.00-113.00   0.50    2.14    --  -86.25 -94.00  60.00   86
 39  ω   -129.00-102.00   0.50    2.14    --  -86.25 -94.00 120.00   54
 40  ω   -106.00 -70.00   0.50    0.54    --  -47.70-125.00 120.00   72
 41  ω   -119.00 -72.00   0.50    0.54    --  -47.70-125.00  90.00   94
 42  ω   -114.00 -89.00   0.50    0.54    --  -47.70-125.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0002698000
_diffrn_orient_matrix_UB_12      0.0405818000
_diffrn_orient_matrix_UB_13      -0.0746578000
_diffrn_orient_matrix_UB_21      -0.1432004000
_diffrn_orient_matrix_UB_22      -0.0683917000
_diffrn_orient_matrix_UB_23      -0.0277683000
_diffrn_orient_matrix_UB_31      -0.0124560000
_diffrn_orient_matrix_UB_32      0.1089885000
_diffrn_orient_matrix_UB_33      0.0250412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9118
_reflns_number_total             10672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         10672
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.129
_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)+(0.0867P)²+1.1367P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1568
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 N58-C55
 1.45 with sigma of 0.01
 C19A-C17A
 2.2 with sigma of 0.01
2. Rigid bond restraints
 C24, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C55, O56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C55, N58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C7 \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C7 \\sim C16: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N58 \\sim C60A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N58 \\sim C59A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N58 \\sim C60: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
N58 \\sim C59: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C57) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=1-FVAR(3)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(3)
 Sof(C55A)=Sof(H55A)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=
 Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(4)
 Sof(C55)=Sof(H55)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=FVAR(4)
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(5)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(5)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 1-FVAR(6)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 FVAR(6)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=1-FVAR(7)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 FVAR(7)
5.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C32(H32A,H32B), C54(H54A,H54B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C25(H25), C47(H47), C29(H29), C44(H44), C37(H37), C35(H35),
 C41(H41), C55(H55), C55A(H55A)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C60(H60A,H60B,H60C), C19(H19A,H19B,H19C), C59(H59A,H59B,H59C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C5(H5A,H5B,
 H5C), C21(H21A,H21B,H21C), C57(H57A,H57B,H57C), C23(H23A,H23B,H23C), C22(H22A,
 H22B,H22C), C61(H61A,H61B,H61C), C20(H20A,H20B,H20C), C58(H58A,H58B,H58C),
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C59A(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F), C16A(H16D,H16E,H16F), C14A(H14D,H14E,H14F), C15A(H15D,
 H15E,H15F), C6A(H6AA,H6AB,H6AC), C5A(H5AA,H5AB,H5AC), C17A(H17D,H17E,H17F),
 C19A(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_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 0.54415(3) 0.46800(3) 0.13594(2) 0.03418(12) Uani 1 1 d . . . . .
Ti2 Ti 0.51999(3) 0.63688(3) 0.02383(2) 0.03478(12) Uani 1 1 d . . . . .
O3 O 0.44219(13) 0.46318(12) 0.04844(7) 0.0341(3) Uani 1 1 d . . . . .
O30 O 0.61594(13) 0.40295(13) 0.07258(8) 0.0357(3) Uani 1 1 d . . . . .
O40 O 0.64987(13) 0.62663(12) 0.11120(8) 0.0359(3) Uani 1 1 d . . . . .
O49 O 0.47413(15) 0.32085(14) 0.16384(8) 0.0422(3) Uani 1 1 d . . . . .
O56 O 0.71564(15) 0.49679(14) 0.22248(8) 0.0433(4) Uani 1 1 d . U . . .
O50 O 0.50832(15) 0.54490(14) 0.20270(8) 0.0427(4) Uani 1 1 d . . . . .
O61 O 0.62980(17) 0.77258(14) 0.01055(9) 0.0502(4) Uani 1 1 d . . . . .
O65 O 0.43576(18) 0.68373(16) 0.06803(9) 0.0505(4) Uani 1 1 d . . . . .
N58 N 0.8861(2) 0.5281(2) 0.31779(13) 0.0612(6) Uani 1 1 d D U . . .
C51 C 0.7710(2) 0.70091(18) 0.14742(11) 0.0368(4) Uani 1 1 d . . . . .
C52 C 0.8395(2) 0.5951(2) 0.06750(13) 0.0422(5) Uani 1 1 d . . . . .
H52A H 0.7583 0.5769 0.0308 0.051 Uiso 1 1 calc R U . . .
H52B H 0.9047 0.6241 0.0430 0.051 Uiso 1 1 calc R U . . .
C46 C 0.8661(2) 0.69139(19) 0.12609(12) 0.0401(5) Uani 1 1 d . . . . .
C50 C 0.7978(2) 0.7792(2) 0.20762(12) 0.0427(5) Uani 1 1 d . . . . .
C26 C 0.8359(2) 0.4838(2) 0.09704(12) 0.0413(5) Uani 1 1 d . . . . .
C27 C 0.7240(2) 0.39089(19) 0.09813(11) 0.0376(4) Uani 1 1 d . . . . .
C34 C 0.5195(2) 0.2720(2) 0.21923(13) 0.0430(5) Uani 1 1 d . . . . .
C33 C 0.5784(2) 0.2031(2) 0.20712(14) 0.0484(6) Uani 1 1 d . . . . .
C32 C 0.6021(3) 0.1940(2) 0.13480(14) 0.0505(6) Uani 1 1 d . . . . .
H32A H 0.5311 0.1943 0.0958 0.061 Uiso 1 1 calc R U . . .
H32B H 0.6045 0.1181 0.1262 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5747(2) 0.5833(2) 0.27360(12) 0.0444(5) Uani 1 1 d . . . . .
C38 C 0.5103(2) 0.2936(2) 0.28792(13) 0.0479(5) Uani 1 1 d . . . . .
C28 C 0.7226(2) 0.2920(2) 0.12967(13) 0.0439(5) Uani 1 1 d . . . . .
C39 C 0.5527(3) 0.5062(2) 0.32454(13) 0.0509(6) Uani 1 1 d . . . . .
C54 C 0.6952(2) 0.7789(2) 0.23662(13) 0.0474(5) Uani 1 1 d . . . . .
H54A H 0.7194 0.8599 0.2577 0.057 Uiso 1 1 calc R U . . .
H54B H 0.6178 0.7552 0.1954 0.057 Uiso 1 1 calc R U . . .
C49 C 0.9232(2) 0.8568(2) 0.24175(14) 0.0507(6) Uani 1 1 d . . . . .
H49 H 0.9425 0.9126 0.2816 0.061 Uiso 1 1 calc R U . . .
C25 C 0.9463(2) 0.4723(2) 0.12625(15) 0.0517(6) Uani 1 1 d . . . . .
H25 H 1.0226 0.5337 0.1249 0.062 Uiso 1 1 calc R U . . .
C48 C 1.0201(2) 0.8553(2) 0.21972(15) 0.0518(6) Uani 1 1 d . . . . .
C40 C 0.4576(3) 0.3777(2) 0.30209(14) 0.0524(6) Uani 1 1 d . . . . .
H40A H 0.4181 0.3524 0.3407 0.063 Uiso 1 1 calc R U . . .
H40B H 0.3914 0.3718 0.2576 0.063 Uiso 1 1 calc R U . . .
C47 C 0.9892(2) 0.7704(2) 0.16231(14) 0.0487(6) Uani 1 1 d . . . . .
H47 H 1.0544 0.7662 0.1473 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8364(3) 0.2860(3) 0.15817(15) 0.0551(6) Uani 1 1 d . . . . .
H29 H 0.8363 0.2185 0.1790 0.066 Uiso 1 1 calc R U . . .
C43 C 0.6669(2) 0.6991(2) 0.29346(13) 0.0475(5) Uani 1 1 d . . . . .
C30 C 0.9491(3) 0.3741(3) 0.15743(16) 0.0580(7) Uani 1 1 d . . . . .
C44 C 0.7333(3) 0.7378(3) 0.36700(14) 0.0587(7) Uani 1 1 d . . . . .
H44 H 0.7953 0.8165 0.3813 0.070 Uiso 1 1 calc R U . . .
C45 C 0.7121(3) 0.6655(3) 0.41965(15) 0.0667(8) Uani 1 1 d . . . . .
C37 C 0.5531(3) 0.2369(3) 0.34263(15) 0.0586(7) Uani 1 1 d . . . . .
H37 H 0.5454 0.2489 0.3891 0.070 Uiso 1 1 calc R U . . .
C36 C 0.6068(3) 0.1632(3) 0.33195(17) 0.0635(7) Uani 1 1 d . . . . .
C35 C 0.6193(3) 0.1491(3) 0.26396(16) 0.0595(7) Uani 1 1 d . . . . .
H35 H 0.6573 0.1005 0.2559 0.071 Uiso 1 1 calc R U . . .
C41 C 0.6220(3) 0.5503(3) 0.39689(15) 0.0634(7) Uani 1 1 d . . . . .
H41 H 0.6070 0.4994 0.4323 0.076 Uiso 1 1 calc R U . . .
C53 C 1.1566(3) 0.9454(3) 0.2551(2) 0.0729(9) Uani 1 1 d . . . . .
C31 C 1.0736(3) 0.3657(4) 0.1872(2) 0.0779(10) Uani 1 1 d . . . . .
C7 C 0.7809(4) 0.7105(4) 0.50148(17) 0.0909(12) Uani 1 1 d . . . . .
C56 C 0.6526(4) 0.1011(4) 0.3938(2) 0.0887(12) Uani 1 1 d . . . . .
C18 C 0.7263(4) 0.8762(3) 0.0052(3) 0.1018(15) Uani 1 1 d . . . . .
C24 C 0.3800(4) 0.7448(5) 0.0894(4) 0.125(2) Uani 1 1 d . U . . .
C55 C 0.8214(4) 0.5536(4) 0.2584(2) 0.0628(12) Uani 0.668(4) 1 d D U P A 1
H55 H 0.8650 0.6256 0.2428 0.075 Uiso 0.668(4) 1 calc R U P A 1
C9 C 0.8820(5) 0.8369(5) 0.5152(2) 0.127(2) Uani 1 1 d . . . . .
H9A H 0.9385 0.8435 0.4869 0.190 Uiso 1 1 calc R U . . .
H9B H 0.9293 0.8584 0.5669 0.190 Uiso 1 1 calc R U . . .
H9C H 0.8428 0.8897 0.5006 0.190 Uiso 1 1 calc R U . . .
C3 C 0.2479(5) 0.7037(6) 0.0645(3) 0.093(2) Uani 0.710(8) 1 d . . P B 1
H3A H 0.2243 0.7543 0.0895 0.140 Uiso 0.710(8) 1 calc R U P B 1
H3B H 0.2079 0.6233 0.0747 0.140 Uiso 0.710(8) 1 calc R U P B 1
H3C H 0.2206 0.7050 0.0122 0.140 Uiso 0.710(8) 1 calc R U P B 1
C15 C 1.1165(7) 0.3462(9) 0.1284(4) 0.114(3) Uani 0.786(11) 1 d . U P C 1
H15A H 1.1976 0.3447 0.1480 0.171 Uiso 0.786(11) 1 calc R U P C 1
H15B H 1.1247 0.4095 0.0986 0.171 Uiso 0.786(11) 1 calc R U P C 1
H15C H 1.0561 0.2711 0.0985 0.171 Uiso 0.786(11) 1 calc R U P C 1
C17 C 0.8170(8) 0.8528(9) -0.0171(6) 0.114(3) Uani 0.659(16) 1 d . U P D 1
H17A H 0.8542 0.8147 0.0195 0.171 Uiso 0.659(16) 1 calc R U P D 1
H17B H 0.8824 0.9266 -0.0224 0.171 Uiso 0.659(16) 1 calc R U P D 1
H17C H 0.7761 0.8012 -0.0636 0.171 Uiso 0.659(16) 1 calc R U P D 1
C11 C 0.6960(9) 0.7016(11) 0.5411(4) 0.130(5) Uani 0.758(14) 1 d . U P E 1
H11A H 0.6517 0.7488 0.5222 0.195 Uiso 0.758(14) 1 calc R U P E 1
H11B H 0.7426 0.7303 0.5925 0.195 Uiso 0.758(14) 1 calc R U P E 1
H11C H 0.6357 0.6196 0.5357 0.195 Uiso 0.758(14) 1 calc R U P E 1
C16 C 1.1699(5) 0.4764(6) 0.2404(4) 0.122(3) Uani 0.786(11) 1 d . . P C 1
H16A H 1.1434 0.4796 0.2833 0.183 Uiso 0.786(11) 1 calc R U P C 1
H16B H 1.1763 0.5458 0.2168 0.183 Uiso 0.786(11) 1 calc R U P C 1
H16C H 1.2513 0.4745 0.2550 0.183 Uiso 0.786(11) 1 calc R U P C 1
C14 C 1.0571(8) 0.2607(9) 0.2326(5) 0.122(3) Uani 0.786(11) 1 d . . P C 1
H14A H 1.1393 0.2655 0.2588 0.183 Uiso 0.786(11) 1 calc R U P C 1
H14B H 1.0078 0.1865 0.1998 0.183 Uiso 0.786(11) 1 calc R U P C 1
H14C H 1.0140 0.2649 0.2673 0.183 Uiso 0.786(11) 1 calc R U P C 1
C13 C 0.8568(9) 0.6388(7) 0.5312(3) 0.123(4) Uani 0.758(14) 1 d . . P E 1
H13A H 0.7990 0.5561 0.5270 0.184 Uiso 0.758(14) 1 calc R U P E 1
H13B H 0.9052 0.6693 0.5822 0.184 Uiso 0.758(14) 1 calc R U P E 1
H13C H 0.9135 0.6461 0.5029 0.184 Uiso 0.758(14) 1 calc R U P E 1
C60 C 1.0158(5) 0.6132(5) 0.3566(3) 0.0853(12) Uani 0.668(4) 1 d . U P A 1
H60A H 1.0379 0.6836 0.3327 0.128 Uiso 0.668(4) 1 calc R U P A 1
H60B H 1.0727 0.5780 0.3558 0.128 Uiso 0.668(4) 1 calc R U P A 1
H60C H 1.0228 0.6344 0.4069 0.128 Uiso 0.668(4) 1 calc R U P A 1
C19 C 0.7625(13) 0.9722(7) 0.0594(7) 0.134(4) Uani 0.659(16) 1 d . U P D 1
H19A H 0.6896 0.9654 0.0731 0.200 Uiso 0.659(16) 1 calc R U P D 1
H19B H 0.7965 1.0460 0.0401 0.200 Uiso 0.659(16) 1 calc R U P D 1
H19C H 0.8262 0.9708 0.1021 0.200 Uiso 0.659(16) 1 calc R U P D 1
C59 C 0.8421(5) 0.4243(5) 0.3449(3) 0.0885(13) Uani 0.668(4) 1 d . U P A 1
H59A H 0.8947 0.3843 0.3440 0.133 Uiso 0.668(4) 1 calc R U P A 1
H59B H 0.7561 0.3744 0.3153 0.133 Uiso 0.668(4) 1 calc R U P A 1
H59C H 0.8441 0.4399 0.3950 0.133 Uiso 0.668(4) 1 calc R U P A 1
C10 C 0.7841(9) 0.1234(13) 0.4000(8) 0.141(6) Uani 0.585(12) 1 d . U P F 1
H10A H 0.8400 0.2062 0.4182 0.212 Uiso 0.585(12) 1 calc R U P F 1
H10B H 0.7889 0.1038 0.3523 0.212 Uiso 0.585(12) 1 calc R U P F 1
H10C H 0.8094 0.0747 0.4337 0.212 Uiso 0.585(12) 1 calc R U P F 1
C12 C 0.5727(10) -0.0387(8) 0.3673(6) 0.118(4) Uani 0.585(12) 1 d . U P F 1
H12A H 0.6016 -0.0812 0.4044 0.177 Uiso 0.585(12) 1 calc R U P F 1
H12B H 0.5840 -0.0590 0.3218 0.177 Uiso 0.585(12) 1 calc R U P F 1
H12C H 0.4841 -0.0604 0.3599 0.177 Uiso 0.585(12) 1 calc R U P F 1
C8 C 0.6311(18) 0.1244(16) 0.4617(6) 0.159(6) Uani 0.585(12) 1 d . U P F 1
H8A H 0.5416 0.0988 0.4532 0.239 Uiso 0.585(12) 1 calc R U P F 1
H8B H 0.6760 0.2085 0.4794 0.239 Uiso 0.585(12) 1 calc R U P F 1
H8C H 0.6612 0.0814 0.4978 0.239 Uiso 0.585(12) 1 calc R U P F 1
C6 C 1.1774(7) 1.0215(8) 0.3176(5) 0.104(4) Uani 0.566(10) 1 d . U P G 1
H6A H 1.2668 1.0726 0.3381 0.157 Uiso 0.566(10) 1 calc R U P G 1
H6B H 1.1474 0.9743 0.3540 0.157 Uiso 0.566(10) 1 calc R U P G 1
H6C H 1.1321 1.0694 0.3034 0.157 Uiso 0.566(10) 1 calc R U P G 1
C5 C 1.1949(8) 1.0216(8) 0.1924(5) 0.113(4) Uani 0.566(10) 1 d . U P G 1
H5A H 1.1452 1.0658 0.1795 0.169 Uiso 0.566(10) 1 calc R U P G 1
H5B H 1.1792 0.9692 0.1496 0.169 Uiso 0.566(10) 1 calc R U P G 1
H5C H 1.2837 1.0762 0.2100 0.169 Uiso 0.566(10) 1 calc R U P G 1
C21 C 0.7598(17) 0.2086(13) 0.4601(7) 0.133(6) Uani 0.415(12) 1 d . U P F 2
H21A H 0.7233 0.2585 0.4728 0.199 Uiso 0.415(12) 1 calc R U P F 2
H21B H 0.8311 0.2557 0.4435 0.199 Uiso 0.415(12) 1 calc R U P F 2
H21C H 0.7878 0.1747 0.5027 0.199 Uiso 0.415(12) 1 calc R U P F 2
C57 C 0.5558(15) 0.0337(18) 0.4241(11) 0.145(8) Uani 0.415(12) 1 d . U P F 2
H57A H 0.4890 -0.0306 0.3873 0.217 Uiso 0.415(12) 1 calc R U P F 2
H57B H 0.5221 0.0841 0.4398 0.217 Uiso 0.415(12) 1 calc R U P F 2
H57C H 0.5901 0.0016 0.4658 0.217 Uiso 0.415(12) 1 calc R U P F 2
C23 C 0.731(2) 0.0498(19) 0.3774(10) 0.147(7) Uani 0.415(12) 1 d . U P F 2
H23A H 0.7708 0.0260 0.4215 0.220 Uiso 0.415(12) 1 calc R U P F 2
H23B H 0.7952 0.1079 0.3598 0.220 Uiso 0.415(12) 1 calc R U P F 2
H23C H 0.6791 -0.0188 0.3401 0.220 Uiso 0.415(12) 1 calc R U P F 2
C22 C 1.1920(9) 0.9373(12) 0.3415(5) 0.100(4) Uani 0.434(10) 1 d . U P G 2
H22A H 1.2767 0.9972 0.3660 0.149 Uiso 0.434(10) 1 calc R U P G 2
H22B H 1.1877 0.8596 0.3494 0.149 Uiso 0.434(10) 1 calc R U P G 2
H22C H 1.1329 0.9503 0.3612 0.149 Uiso 0.434(10) 1 calc R U P G 2
C61 C 1.1634(9) 1.0665(7) 0.2496(8) 0.100(5) Uani 0.434(10) 1 d . . P G 2
H61A H 1.1084 1.0773 0.2741 0.150 Uiso 0.434(10) 1 calc R U P G 2
H61B H 1.1368 1.0758 0.1985 0.150 Uiso 0.434(10) 1 calc R U P G 2
H61C H 1.2494 1.1251 0.2727 0.150 Uiso 0.434(10) 1 calc R U P G 2
C20 C 1.2384(8) 0.8799(10) 0.2716(8) 0.125(4) Uani 0.566(10) 1 d . U P G 1
H20A H 1.3265 0.9366 0.2887 0.187 Uiso 0.566(10) 1 calc R U P G 1
H20B H 1.2229 0.8305 0.2275 0.187 Uiso 0.566(10) 1 calc R U P G 1
H20C H 1.2183 0.8309 0.3092 0.187 Uiso 0.566(10) 1 calc R U P G 1
C58 C 1.2484(8) 0.9353(11) 0.2263(7) 0.092(4) Uani 0.434(10) 1 d . U P G 2
H58A H 1.3319 0.9927 0.2550 0.138 Uiso 0.434(10) 1 calc R U P G 2
H58B H 1.2322 0.9501 0.1758 0.138 Uiso 0.434(10) 1 calc R U P G 2
H58C H 1.2431 0.8562 0.2285 0.138 Uiso 0.434(10) 1 calc R U P G 2
C4 C 0.4567(6) 0.8639(5) 0.1193(5) 0.112(3) Uani 0.710(8) 1 d . . P B 1
H4A H 0.5321 0.8922 0.1043 0.168 Uiso 0.710(8) 1 calc R U P B 1
H4B H 0.4800 0.8712 0.1723 0.168 Uiso 0.710(8) 1 calc R U P B 1
H4C H 0.4109 0.9105 0.1021 0.168 Uiso 0.710(8) 1 calc R U P B 1
C2 C 0.355(2) 0.711(2) 0.1559(10) 0.127(7) Uani 0.290(8) 1 d . U P B 2
H2A H 0.3733 0.7813 0.1878 0.191 Uiso 0.290(8) 1 calc R U P B 2
H2B H 0.4075 0.6740 0.1800 0.191 Uiso 0.290(8) 1 calc R U P B 2
H2C H 0.2669 0.6565 0.1455 0.191 Uiso 0.290(8) 1 calc R U P B 2
C1 C 0.372(3) 0.834(2) 0.0534(15) 0.171(12) Uani 0.290(8) 1 d . U P B 2
H1A H 0.4295 0.9092 0.0841 0.257 Uiso 0.290(8) 1 calc R U P B 2
H1B H 0.2862 0.8265 0.0414 0.257 Uiso 0.290(8) 1 calc R U P B 2
H1C H 0.3932 0.8313 0.0086 0.257 Uiso 0.290(8) 1 calc R U P B 2
C55A C 0.7713(9) 0.4678(9) 0.2682(5) 0.067(3) Uani 0.332(4) 1 d . . P A 2
H55A H 0.7310 0.3874 0.2729 0.080 Uiso 0.332(4) 1 calc R U P A 2
C59A C 0.9344(9) 0.4611(9) 0.3715(6) 0.0724(15) Uani 0.332(4) 1 d . U P A 2
H59D H 1.0251 0.5046 0.3924 0.109 Uiso 0.332(4) 1 calc R U P A 2
H59E H 0.9141 0.3842 0.3470 0.109 Uiso 0.332(4) 1 calc R U P A 2
H59F H 0.8954 0.4506 0.4102 0.109 Uiso 0.332(4) 1 calc R U P A 2
C60A C 0.9508(10) 0.6421(9) 0.3219(6) 0.0760(15) Uani 0.332(4) 1 d . U P A 2
H60D H 1.0189 0.6575 0.3012 0.114 Uiso 0.332(4) 1 calc R U P A 2
H60E H 0.9855 0.6781 0.3727 0.114 Uiso 0.332(4) 1 calc R U P A 2
H60F H 0.8961 0.6755 0.2947 0.114 Uiso 0.332(4) 1 calc R U P A 2
C16A C 1.1855(17) 0.474(2) 0.1683(17) 0.109(9) Uani 0.214(11) 1 d . U P C 2
H16D H 1.2124 0.5447 0.2016 0.163 Uiso 0.214(11) 1 calc R U P C 2
H16E H 1.1555 0.4870 0.1183 0.163 Uiso 0.214(11) 1 calc R U P C 2
H16F H 1.2560 0.4545 0.1734 0.163 Uiso 0.214(11) 1 calc R U P C 2
C14A C 1.0928(17) 0.335(2) 0.2542(10) 0.068(5) Uani 0.214(11) 1 d . . P C 2
H14D H 1.0212 0.2627 0.2549 0.103 Uiso 0.214(11) 1 calc R U P C 2
H14E H 1.1028 0.3977 0.2889 0.103 Uiso 0.214(11) 1 calc R U P C 2
H14F H 1.1684 0.3224 0.2676 0.103 Uiso 0.214(11) 1 calc R U P C 2
C15A C 1.052(3) 0.252(3) 0.1247(16) 0.115(9) Uani 0.214(11) 1 d . U P C 2
H15D H 1.1289 0.2426 0.1344 0.173 Uiso 0.214(11) 1 calc R U P C 2
H15E H 1.0288 0.2705 0.0754 0.173 Uiso 0.214(11) 1 calc R U P C 2
H15F H 0.9845 0.1787 0.1294 0.173 Uiso 0.214(11) 1 calc R U P C 2
C6A C 0.743(3) 0.605(2) 0.5470(9) 0.115(9) Uani 0.242(14) 1 d . U P E 2
H6AA H 0.6524 0.5657 0.5355 0.173 Uiso 0.242(14) 1 calc R U P E 2
H6AB H 0.7812 0.6350 0.5988 0.173 Uiso 0.242(14) 1 calc R U P E 2
H6AC H 0.7734 0.5491 0.5347 0.173 Uiso 0.242(14) 1 calc R U P E 2
C5A C 0.662(4) 0.748(3) 0.5226(13) 0.118(10) Uani 0.242(14) 1 d . . P E 2
H5AA H 0.6352 0.7917 0.4854 0.176 Uiso 0.242(14) 1 calc R U P E 2
H5AB H 0.6989 0.7973 0.5700 0.176 Uiso 0.242(14) 1 calc R U P E 2
H5AC H 0.5904 0.6765 0.5235 0.176 Uiso 0.242(14) 1 calc R U P E 2
C17A C 0.777(2) 0.8887(18) -0.0471(13) 0.148(9) Uani 0.341(16) 1 d D U P D 2
H17D H 0.7990 0.8236 -0.0525 0.222 Uiso 0.341(16) 1 calc R U P D 2
H17E H 0.8532 0.9628 -0.0351 0.222 Uiso 0.341(16) 1 calc R U P D 2
H17F H 0.7183 0.8890 -0.0926 0.222 Uiso 0.341(16) 1 calc R U P D 2
C19A C 0.7078(18) 0.9763(11) 0.0161(12) 0.114(7) Uani 0.341(16) 1 d D . P D 2
H19D H 0.6548 0.9852 -0.0292 0.170 Uiso 0.341(16) 1 calc R U P D 2
H19E H 0.7886 1.0455 0.0312 0.170 Uiso 0.341(16) 1 calc R U P D 2
H19F H 0.6672 0.9681 0.0539 0.170 Uiso 0.341(16) 1 calc R U P D 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 3.1087(5) . ?
Ti1 Ti2 3.1116(5) 2_665 ?
Ti1 O3 1.7972(14) . ?
Ti1 O30 2.0412(15) . ?
Ti1 O40 2.0415(15) . ?
Ti1 O49 1.8601(16) . ?
Ti1 O56 2.1996(15) . ?
Ti1 O50 1.8634(16) . ?
Ti2 Ti1 3.1116(5) 2_665 ?
Ti2 Ti2 3.3770(7) 2_665 ?
Ti2 O3 2.1470(15) 2_665 ?
Ti2 O3 2.1256(15) . ?
Ti2 O30 2.0310(14) 2_665 ?
Ti2 O40 2.0370(14) . ?
Ti2 O61 1.7704(17) . ?
Ti2 O65 1.7802(18) . ?
O3 Ti2 2.1470(15) 2_665 ?
O30 Ti2 2.0310(14) 2_665 ?
O30 C27 1.366(3) . ?
O40 C51 1.365(2) . ?
O49 C34 1.350(3) . ?
O56 C55 1.193(4) . ?
O56 C55A 1.129(9) . ?
O50 C42 1.354(3) . ?
O61 C18 1.390(4) . ?
O65 C24 1.357(4) . ?
N58 C55 1.337(4) . ?
N58 C60 1.480(5) . ?
N58 C59 1.372(6) . ?
N58 C55A 1.364(9) . ?
N58 C59A 1.503(10) . ?
N58 C60A 1.319(11) . ?
C51 C46 1.400(3) . ?
C51 C50 1.396(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C46 1.524(3) . ?
C52 C26 1.516(3) . ?
C46 C47 1.396(3) . ?
C50 C54 1.523(4) . ?
C50 C49 1.403(3) . ?
C26 C27 1.403(3) . ?
C26 C25 1.397(3) . ?
C27 C28 1.396(3) . ?
C34 C33 1.403(4) . ?
C34 C38 1.401(4) . ?
C33 C32 1.521(4) . ?
C33 C35 1.392(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C28 1.524(4) . ?
C42 C39 1.396(4) . ?
C42 C43 1.401(4) . ?
C38 C40 1.518(4) . ?
C38 C37 1.395(4) . ?
C28 C29 1.399(3) . ?
C39 C40 1.531(4) . ?
C39 C41 1.393(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C43 1.518(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C30 1.399(4) . ?
C48 C47 1.394(4) . ?
C48 C53 1.541(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C47 H47 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C43 C44 1.399(3) . ?
C30 C31 1.539(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C45 C41 1.391(5) . ?
C45 C7 1.550(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.393(5) . ?
C36 C35 1.388(4) . ?
C36 C56 1.548(4) . ?
C35 H35 0.9500 . ?
C41 H41 0.9500 . ?
C53 C6 1.437(8) . ?
C53 C5 1.611(10) . ?
C53 C22 1.627(11) . ?
C53 C61 1.510(10) . ?
C53 C20 1.530(10) . ?
C53 C58 1.444(11) . ?
C31 C15 1.442(7) . ?
C31 C16 1.536(7) . ?
C31 C14 1.576(9) . ?
C31 C16A 1.63(2) . ?
C31 C14A 1.346(17) . ?
C31 C15A 1.76(3) . ?
C7 C9 1.532(7) . ?
C7 C11 1.433(9) . ?
C7 C13 1.570(9) . ?
C7 C6A 1.59(3) . ?
C7 C5A 1.86(3) . ?
C56 C10 1.501(12) . ?
C56 C12 1.622(11) . ?
C56 C8 1.463(12) . ?
C56 C21 1.672(14) . ?
C56 C57 1.435(15) . ?
C56 C23 1.466(19) . ?
C18 C17 1.441(9) . ?
C18 C19 1.431(10) . ?
C18 C17A 1.314(17) . ?
C18 C19A 1.404(15) . ?
C24 C3 1.426(7) . ?
C24 C4 1.416(7) . ?
C24 C2 1.435(15) . ?
C24 C1 1.36(3) . ?
C55 H55 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C55A H55A 0.9500 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 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
Ti2 Ti1 Ti2 65.764(13) . 2_665 ?
O3 Ti1 Ti2 41.45(5) . . ?
O3 Ti1 Ti2 42.07(5) . 2_665 ?
O3 Ti1 O30 80.95(6) . . ?
O3 Ti1 O40 80.53(6) . . ?
O3 Ti1 O49 106.63(7) . . ?
O3 Ti1 O56 160.29(7) . . ?
O3 Ti1 O50 106.24(7) . . ?
O30 Ti1 Ti2 40.05(4) . 2_665 ?
O30 Ti1 Ti2 88.33(4) . . ?
O30 Ti1 O40 84.77(6) . . ?
O30 Ti1 O56 84.36(6) . . ?
O40 Ti1 Ti2 40.29(4) . . ?
O40 Ti1 Ti2 87.98(4) . 2_665 ?
O40 Ti1 O56 85.12(6) . . ?
O49 Ti1 Ti2 92.68(5) . 2_665 ?
O49 Ti1 Ti2 147.89(5) . . ?
O49 Ti1 O30 89.22(7) . . ?
O49 Ti1 O40 169.85(7) . . ?
O49 Ti1 O56 86.15(7) . . ?
O49 Ti1 O50 95.53(7) . . ?
O56 Ti1 Ti2 125.39(5) . . ?
O56 Ti1 Ti2 124.40(5) . 2_665 ?
O50 Ti1 Ti2 92.40(5) . . ?
O50 Ti1 Ti2 148.15(5) . 2_665 ?
O50 Ti1 O30 169.75(7) . . ?
O50 Ti1 O40 89.18(7) . . ?
O50 Ti1 O56 86.89(7) . . ?
Ti1 Ti2 Ti1 114.237(13) . 2_665 ?
Ti1 Ti2 Ti2 57.159(12) . 2_665 ?
Ti1 Ti2 Ti2 57.078(12) 2_665 2_665 ?
O3 Ti2 Ti1 34.12(4) 2_665 2_665 ?
O3 Ti2 Ti1 34.03(4) . . ?
O3 Ti2 Ti1 88.14(4) 2_665 . ?
O3 Ti2 Ti1 88.44(4) . 2_665 ?
O3 Ti2 Ti2 37.56(4) 2_665 2_665 ?
O3 Ti2 Ti2 38.00(4) . 2_665 ?
O3 Ti2 O3 75.56(6) . 2_665 ?
O30 Ti2 Ti1 126.84(4) 2_665 . ?
O30 Ti2 Ti1 40.29(4) 2_665 2_665 ?
O30 Ti2 Ti2 81.32(4) 2_665 2_665 ?
O30 Ti2 O3 73.39(6) 2_665 2_665 ?
O30 Ti2 O3 92.81(6) 2_665 . ?
O30 Ti2 O40 162.32(6) 2_665 . ?
O40 Ti2 Ti1 40.39(4) . . ?
O40 Ti2 Ti1 126.24(4) . 2_665 ?
O40 Ti2 Ti2 81.00(4) . 2_665 ?
O40 Ti2 O3 73.38(6) . . ?
O40 Ti2 O3 92.14(6) . 2_665 ?
O61 Ti2 Ti1 131.93(6) . . ?
O61 Ti2 Ti1 91.04(6) . 2_665 ?
O61 Ti2 Ti2 129.19(7) . 2_665 ?
O61 Ti2 O3 93.41(7) . 2_665 ?
O61 Ti2 O3 160.68(8) . . ?
O61 Ti2 O30 99.24(7) . 2_665 ?
O61 Ti2 O40 91.56(7) . . ?
O61 Ti2 O65 101.23(9) . . ?
O65 Ti2 Ti1 131.46(6) . 2_665 ?
O65 Ti2 Ti1 91.69(6) . . ?
O65 Ti2 Ti2 129.58(6) . 2_665 ?
O65 Ti2 O3 160.34(7) . 2_665 ?
O65 Ti2 O3 93.50(7) . . ?
O65 Ti2 O30 91.20(7) . 2_665 ?
O65 Ti2 O40 100.43(7) . . ?
Ti1 O3 Ti2 104.52(7) . . ?
Ti1 O3 Ti2 103.81(7) . 2_665 ?
Ti2 O3 Ti2 104.44(6) . 2_665 ?
Ti2 O30 Ti1 99.65(6) 2_665 . ?
C27 O30 Ti1 123.87(12) . . ?
C27 O30 Ti2 136.40(13) . 2_665 ?
Ti2 O40 Ti1 99.32(6) . . ?
C51 O40 Ti1 127.39(13) . . ?
C51 O40 Ti2 133.25(13) . . ?
C34 O49 Ti1 131.31(14) . . ?
C55 O56 Ti1 153.6(2) . . ?
C55A O56 Ti1 152.4(5) . . ?
C42 O50 Ti1 126.50(15) . . ?
C18 O61 Ti2 173.6(3) . . ?
C24 O65 Ti2 163.1(3) . . ?
C55 N58 C60 119.5(3) . . ?
C55 N58 C59 124.3(3) . . ?
C59 N58 C60 116.1(3) . . ?
C55A N58 C59A 117.5(6) . . ?
C60A N58 C55A 122.0(6) . . ?
C60A N58 C59A 120.3(6) . . ?
O40 C51 C46 118.93(19) . . ?
O40 C51 C50 119.7(2) . . ?
C50 C51 C46 121.3(2) . . ?
H52A C52 H52B 107.8 . . ?
C46 C52 H52A 109.0 . . ?
C46 C52 H52B 109.0 . . ?
C26 C52 H52A 109.0 . . ?
C26 C52 H52B 109.0 . . ?
C26 C52 C46 112.94(19) . . ?
C51 C46 C52 122.09(19) . . ?
C47 C46 C51 118.1(2) . . ?
C47 C46 C52 119.7(2) . . ?
C51 C50 C54 121.3(2) . . ?
C51 C50 C49 117.8(2) . . ?
C49 C50 C54 120.9(2) . . ?
C27 C26 C52 122.1(2) . . ?
C25 C26 C52 120.2(2) . . ?
C25 C26 C27 117.7(2) . . ?
O30 C27 C26 118.3(2) . . ?
O30 C27 C28 119.9(2) . . ?
C28 C27 C26 121.6(2) . . ?
O49 C34 C33 119.0(2) . . ?
O49 C34 C38 119.7(2) . . ?
C38 C34 C33 121.3(2) . . ?
C34 C33 C32 120.2(2) . . ?
C35 C33 C34 118.1(3) . . ?
C35 C33 C32 121.7(3) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C33 C32 C28 114.3(2) . . ?
H32A C32 H32B 107.6 . . ?
C28 C32 H32A 108.7 . . ?
C28 C32 H32B 108.7 . . ?
O50 C42 C39 119.6(2) . . ?
O50 C42 C43 118.6(2) . . ?
C39 C42 C43 121.7(2) . . ?
C34 C38 C40 120.8(2) . . ?
C37 C38 C34 117.6(3) . . ?
C37 C38 C40 121.6(2) . . ?
C27 C28 C32 121.7(2) . . ?
C27 C28 C29 117.9(2) . . ?
C29 C28 C32 120.4(2) . . ?
C42 C39 C40 121.6(2) . . ?
C41 C39 C42 117.5(3) . . ?
C41 C39 C40 120.9(3) . . ?
C50 C54 H54A 108.5 . . ?
C50 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C43 C54 C50 115.1(2) . . ?
C43 C54 H54A 108.5 . . ?
C43 C54 H54B 108.5 . . ?
C50 C49 H49 118.6 . . ?
C48 C49 C50 122.7(2) . . ?
C48 C49 H49 118.6 . . ?
C26 C25 H25 118.7 . . ?
C26 C25 C30 122.7(3) . . ?
C30 C25 H25 118.7 . . ?
C49 C48 C47 117.3(2) . . ?
C49 C48 C53 122.1(2) . . ?
C47 C48 C53 120.5(3) . . ?
C38 C40 C39 115.2(2) . . ?
C38 C40 H40A 108.5 . . ?
C38 C40 H40B 108.5 . . ?
C39 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.4(2) . . ?
C48 C47 H47 118.8 . . ?
C28 C29 H29 118.5 . . ?
C30 C29 C28 122.9(2) . . ?
C30 C29 H29 118.5 . . ?
C42 C43 C54 120.9(2) . . ?
C44 C43 C42 117.9(3) . . ?
C44 C43 C54 121.2(2) . . ?
C25 C30 C31 120.1(3) . . ?
C29 C30 C25 117.2(2) . . ?
C29 C30 C31 122.7(3) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.3(3) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C41 117.5(3) . . ?
C44 C45 C7 122.1(3) . . ?
C41 C45 C7 120.3(3) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 C38 122.8(3) . . ?
C36 C37 H37 118.6 . . ?
C37 C36 C56 121.4(3) . . ?
C35 C36 C37 117.4(3) . . ?
C35 C36 C56 121.2(3) . . ?
C33 C35 H35 118.7 . . ?
C36 C35 C33 122.6(3) . . ?
C36 C35 H35 118.7 . . ?
C39 C41 H41 118.5 . . ?
C45 C41 C39 123.0(3) . . ?
C45 C41 H41 118.5 . . ?
C48 C53 C5 105.2(4) . . ?
C48 C53 C22 107.5(4) . . ?
C6 C53 C48 115.0(4) . . ?
C6 C53 C5 109.8(6) . . ?
C6 C53 C20 112.0(7) . . ?
C61 C53 C48 108.3(4) . . ?
C61 C53 C22 104.7(8) . . ?
C20 C53 C48 108.5(4) . . ?
C20 C53 C5 105.8(8) . . ?
C58 C53 C48 116.5(4) . . ?
C58 C53 C22 110.1(7) . . ?
C58 C53 C61 108.9(8) . . ?
C30 C31 C14 110.4(4) . . ?
C30 C31 C16A 110.8(7) . . ?
C30 C31 C15A 100.8(9) . . ?
C15 C31 C30 110.2(3) . . ?
C15 C31 C16 112.2(5) . . ?
C15 C31 C14 108.3(5) . . ?
C16 C31 C30 109.9(3) . . ?
C16 C31 C14 105.8(5) . . ?
C16A C31 C15A 99.7(16) . . ?
C14A C31 C30 113.7(8) . . ?
C14A C31 C16A 119.6(13) . . ?
C14A C31 C15A 109.5(14) . . ?
C45 C7 C13 108.2(4) . . ?
C45 C7 C6A 109.8(8) . . ?
C45 C7 C5A 97.7(8) . . ?
C9 C7 C45 112.4(3) . . ?
C9 C7 C13 103.3(5) . . ?
C9 C7 C6A 136.6(9) . . ?
C9 C7 C5A 95.5(11) . . ?
C11 C7 C45 111.8(5) . . ?
C11 C7 C9 109.5(6) . . ?
C11 C7 C13 111.3(6) . . ?
C6A C7 C5A 88.3(14) . . ?
C36 C56 C12 107.1(4) . . ?
C36 C56 C21 105.4(5) . . ?
C10 C56 C36 108.9(5) . . ?
C10 C56 C12 104.1(8) . . ?
C8 C56 C36 114.1(5) . . ?
C8 C56 C10 115.5(9) . . ?
C8 C56 C12 106.2(8) . . ?
C57 C56 C36 111.8(6) . . ?
C57 C56 C21 105.5(11) . . ?
C57 C56 C23 119.4(12) . . ?
C23 C56 C36 113.0(7) . . ?
C23 C56 C21 99.7(11) . . ?
O61 C18 C17 110.8(5) . . ?
O61 C18 C19 114.7(5) . . ?
O61 C18 C19A 113.9(8) . . ?
C19 C18 C17 121.8(8) . . ?
C17A C18 O61 123.6(9) . . ?
C17A C18 C19A 107.8(12) . . ?
O65 C24 C3 121.1(4) . . ?
O65 C24 C4 117.0(4) . . ?
O65 C24 C2 110.2(9) . . ?
O65 C24 C1 119.0(12) . . ?
C4 C24 C3 119.4(5) . . ?
C1 C24 C2 130.1(13) . . ?
O56 C55 N58 127.9(4) . . ?
O56 C55 H55 116.1 . . ?
N58 C55 H55 116.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C24 C3 H3A 109.5 . . ?
C24 C3 H3B 109.5 . . ?
C24 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C31 C15 H15A 109.5 . . ?
C31 C15 H15B 109.5 . . ?
C31 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C31 C16 H16A 109.5 . . ?
C31 C16 H16B 109.5 . . ?
C31 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C31 C14 H14A 109.5 . . ?
C31 C14 H14B 109.5 . . ?
C31 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N58 C60 H60A 109.5 . . ?
N58 C60 H60B 109.5 . . ?
N58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N58 C59 H59A 109.5 . . ?
N58 C59 H59B 109.5 . . ?
N58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C10 H10A 109.5 . . ?
C56 C10 H10B 109.5 . . ?
C56 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C56 C12 H12A 109.5 . . ?
C56 C12 H12B 109.5 . . ?
C56 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C56 C8 H8A 109.5 . . ?
C56 C8 H8B 109.5 . . ?
C56 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C53 C6 H6A 109.5 . . ?
C53 C6 H6B 109.5 . . ?
C53 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C53 C5 H5A 109.5 . . ?
C53 C5 H5B 109.5 . . ?
C53 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C56 C21 H21A 109.5 . . ?
C56 C21 H21B 109.5 . . ?
C56 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 . . ?
C56 C23 H23A 109.5 . . ?
C56 C23 H23B 109.5 . . ?
C56 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C53 C22 H22A 109.5 . . ?
C53 C22 H22B 109.5 . . ?
C53 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C53 C61 H61A 109.5 . . ?
C53 C61 H61B 109.5 . . ?
C53 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C53 C20 H20A 109.5 . . ?
C53 C20 H20B 109.5 . . ?
C53 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C24 C4 H4A 109.5 . . ?
C24 C4 H4B 109.5 . . ?
C24 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C24 C2 H2A 109.5 . . ?
C24 C2 H2B 109.5 . . ?
C24 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C24 C1 H1A 109.5 . . ?
C24 C1 H1B 109.5 . . ?
C24 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O56 C55A N58 131.3(9) . . ?
O56 C55A H55A 114.3 . . ?
N58 C55A H55A 114.3 . . ?
N58 C59A H59D 109.5 . . ?
N58 C59A H59E 109.5 . . ?
N58 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
N58 C60A H60D 109.5 . . ?
N58 C60A H60E 109.5 . . ?
N58 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C31 C16A H16D 109.5 . . ?
C31 C16A H16E 109.5 . . ?
C31 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C31 C14A H14D 109.5 . . ?
C31 C14A H14E 109.5 . . ?
C31 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C31 C15A H15D 109.5 . . ?
C31 C15A H15E 109.5 . . ?
C31 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C7 C6A H6AA 109.5 . . ?
C7 C6A H6AB 109.5 . . ?
C7 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C7 C5A H5AA 109.5 . . ?
C7 C5A H5AB 109.5 . . ?
C7 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C18 C17A H17D 109.5 . . ?
C18 C17A H17E 109.5 . . ?
C18 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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 O65 C24 165.0(9) . . . . ?
Ti1 Ti2 O65 C24 -70.0(9) 2_665 . . . ?
Ti1 O30 C27 C26 -91.5(2) . . . . ?
Ti1 O30 C27 C28 83.4(2) . . . . ?
Ti1 O40 C51 C46 91.5(2) . . . . ?
Ti1 O40 C51 C50 -84.3(2) . . . . ?
Ti1 O49 C34 C33 -94.1(3) . . . . ?
Ti1 O49 C34 C38 84.1(3) . . . . ?
Ti1 O56 C55 N58 171.4(3) . . . . ?
Ti1 O56 C55A N58 -171.1(3) . . . . ?
Ti1 O50 C42 C39 -84.7(3) . . . . ?
Ti1 O50 C42 C43 93.3(2) . . . . ?
Ti2 Ti1 O3 Ti2 -109.21(9) 2_665 . . . ?
Ti2 Ti1 O3 Ti2 109.21(9) . . . 2_665 ?
Ti2 Ti1 O49 C34 175.19(16) . . . . ?
Ti2 Ti1 O49 C34 129.5(2) 2_665 . . . ?
Ti2 Ti1 O50 C42 -129.94(19) . . . . ?
Ti2 Ti1 O50 C42 -174.62(15) 2_665 . . . ?
Ti2 Ti2 O65 C24 -147.8(9) 2_665 . . . ?
Ti2 O30 C27 C26 92.3(2) 2_665 . . . ?
Ti2 O30 C27 C28 -92.8(2) 2_665 . . . ?
Ti2 O40 C51 C46 -91.4(2) . . . . ?
Ti2 O40 C51 C50 92.8(2) . . . . ?
Ti2 O65 C24 C3 104.4(9) . . . . ?
Ti2 O65 C24 C4 -57.8(13) . . . . ?
Ti2 O65 C24 C2 -163.1(12) . . . . ?
Ti2 O65 C24 C1 9(2) . . . . ?
O3 Ti1 O49 C34 169.9(2) . . . . ?
O3 Ti1 O50 C42 -169.66(18) . . . . ?
O3 Ti2 O65 C24 -161.0(9) . . . . ?
O3 Ti2 O65 C24 -105.8(9) 2_665 . . . ?
O30 Ti1 O3 Ti2 -97.80(7) . . . . ?
O30 Ti1 O3 Ti2 11.40(6) . . . 2_665 ?
O30 Ti1 O49 C34 89.6(2) . . . . ?
O30 Ti1 O50 C42 -36.0(5) . . . . ?
O30 Ti2 O65 C24 -68.1(9) 2_665 . . . ?
O30 C27 C28 C32 1.7(3) . . . . ?
O30 C27 C28 C29 -177.0(2) . . . . ?
O40 Ti1 O3 Ti2 -11.64(6) . . . . ?
O40 Ti1 O3 Ti2 97.56(7) . . . 2_665 ?
O40 Ti1 O49 C34 36.0(5) . . . . ?
O40 Ti1 O50 C42 -89.77(19) . . . . ?
O40 Ti2 O65 C24 125.3(9) . . . . ?
O40 C51 C46 C52 -4.6(3) . . . . ?
O40 C51 C46 C47 178.1(2) . . . . ?
O40 C51 C50 C54 3.6(3) . . . . ?
O40 C51 C50 C49 -177.9(2) . . . . ?
O49 Ti1 O3 Ti2 -75.04(8) . . . 2_665 ?
O49 Ti1 O3 Ti2 175.75(7) . . . . ?
O49 Ti1 O50 C42 81.22(19) . . . . ?
O49 C34 C33 C32 6.0(3) . . . . ?
O49 C34 C33 C35 -177.0(2) . . . . ?
O49 C34 C38 C40 -4.1(3) . . . . ?
O49 C34 C38 C37 177.0(2) . . . . ?
O56 Ti1 O3 Ti2 53.7(2) . . . 2_665 ?
O56 Ti1 O3 Ti2 -55.5(2) . . . . ?
O56 Ti1 O49 C34 5.2(2) . . . . ?
O56 Ti1 O50 C42 -4.61(19) . . . . ?
O50 Ti1 O3 Ti2 74.70(8) . . . . ?
O50 Ti1 O3 Ti2 -176.10(6) . . . 2_665 ?
O50 Ti1 O49 C34 -81.3(2) . . . . ?
O50 C42 C39 C40 1.8(4) . . . . ?
O50 C42 C39 C41 -179.0(2) . . . . ?
O50 C42 C43 C54 -2.1(3) . . . . ?
O50 C42 C43 C44 179.1(2) . . . . ?
O61 Ti2 O65 C24 31.6(9) . . . . ?
C51 C46 C47 C48 1.9(4) . . . . ?
C51 C50 C54 C43 89.8(3) . . . . ?
C51 C50 C49 C48 -2.4(4) . . . . ?
C52 C46 C47 C48 -175.5(2) . . . . ?
C52 C26 C27 O30 -1.0(3) . . . . ?
C52 C26 C27 C28 -175.8(2) . . . . ?
C52 C26 C25 C30 176.8(2) . . . . ?
C46 C51 C50 C54 -172.1(2) . . . . ?
C46 C51 C50 C49 6.4(3) . . . . ?
C46 C52 C26 C27 94.2(3) . . . . ?
C46 C52 C26 C25 -84.0(3) . . . . ?
C50 C51 C46 C52 171.1(2) . . . . ?
C50 C51 C46 C47 -6.2(3) . . . . ?
C50 C54 C43 C42 -91.7(3) . . . . ?
C50 C54 C43 C44 87.1(3) . . . . ?
C50 C49 C48 C47 -1.7(4) . . . . ?
C50 C49 C48 C53 176.6(3) . . . . ?
C26 C52 C46 C51 -87.7(3) . . . . ?
C26 C52 C46 C47 89.6(3) . . . . ?
C26 C27 C28 C32 176.5(2) . . . . ?
C26 C27 C28 C29 -2.2(3) . . . . ?
C26 C25 C30 C29 0.4(4) . . . . ?
C26 C25 C30 C31 178.7(3) . . . . ?
C27 C26 C25 C30 -1.4(4) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C34 C33 C32 C28 85.5(3) . . . . ?
C34 C33 C35 C36 -1.7(4) . . . . ?
C34 C38 C40 C39 -87.5(3) . . . . ?
C34 C38 C37 C36 1.7(4) . . . . ?
C33 C34 C38 C40 174.0(2) . . . . ?
C33 C34 C38 C37 -4.9(4) . . . . ?
C33 C32 C28 C27 -96.3(3) . . . . ?
C33 C32 C28 C29 82.4(3) . . . . ?
C32 C33 C35 C36 175.2(3) . . . . ?
C32 C28 C29 C30 -177.6(3) . . . . ?
C42 C39 C40 C38 92.6(3) . . . . ?
C42 C39 C41 C45 -1.2(5) . . . . ?
C42 C43 C44 C45 1.0(4) . . . . ?
C38 C34 C33 C32 -172.1(2) . . . . ?
C38 C34 C33 C35 4.9(4) . . . . ?
C38 C37 C36 C35 1.3(5) . . . . ?
C38 C37 C36 C56 -179.6(3) . . . . ?
C28 C29 C30 C25 -0.2(4) . . . . ?
C28 C29 C30 C31 -178.5(3) . . . . ?
C39 C42 C43 C54 175.9(2) . . . . ?
C39 C42 C43 C44 -3.0(4) . . . . ?
C54 C50 C49 C48 176.1(2) . . . . ?
C54 C43 C44 C45 -177.9(3) . . . . ?
C49 C50 C54 C43 -88.7(3) . . . . ?
C49 C48 C47 C46 1.9(4) . . . . ?
C49 C48 C53 C6 7.0(7) . . . . ?
C49 C48 C53 C5 -114.0(5) . . . . ?
C49 C48 C53 C22 56.8(7) . . . . ?
C49 C48 C53 C61 -55.9(7) . . . . ?
C49 C48 C53 C20 133.2(7) . . . . ?
C49 C48 C53 C58 -179.0(8) . . . . ?
C25 C26 C27 O30 177.3(2) . . . . ?
C25 C26 C27 C28 2.4(3) . . . . ?
C25 C30 C31 C15 -71.3(6) . . . . ?
C25 C30 C31 C16 52.8(6) . . . . ?
C25 C30 C31 C14 169.0(5) . . . . ?
C25 C30 C31 C16A -6.4(14) . . . . ?
C25 C30 C31 C14A 131.8(12) . . . . ?
C25 C30 C31 C15A -111.2(12) . . . . ?
C40 C38 C37 C36 -177.1(3) . . . . ?
C40 C39 C41 C45 178.0(3) . . . . ?
C47 C48 C53 C6 -174.8(6) . . . . ?
C47 C48 C53 C5 64.2(6) . . . . ?
C47 C48 C53 C22 -125.0(6) . . . . ?
C47 C48 C53 C61 122.3(7) . . . . ?
C47 C48 C53 C20 -48.6(8) . . . . ?
C47 C48 C53 C58 -0.9(9) . . . . ?
C29 C30 C31 C15 106.9(6) . . . . ?
C29 C30 C31 C16 -129.0(5) . . . . ?
C29 C30 C31 C14 -12.7(6) . . . . ?
C29 C30 C31 C16A 171.9(13) . . . . ?
C29 C30 C31 C14A -50.0(13) . . . . ?
C29 C30 C31 C15A 67.0(12) . . . . ?
C43 C42 C39 C40 -176.1(2) . . . . ?
C43 C42 C39 C41 3.1(4) . . . . ?
C43 C44 C45 C41 0.8(5) . . . . ?
C43 C44 C45 C7 -176.7(3) . . . . ?
C44 C45 C41 C39 -0.7(5) . . . . ?
C44 C45 C7 C9 -6.1(6) . . . . ?
C44 C45 C7 C11 117.5(7) . . . . ?
C44 C45 C7 C13 -119.6(6) . . . . ?
C44 C45 C7 C6A -176.0(13) . . . . ?
C44 C45 C7 C5A 93.0(11) . . . . ?
C37 C38 C40 C39 91.3(3) . . . . ?
C37 C36 C35 C33 -1.3(5) . . . . ?
C37 C36 C56 C10 -129.1(8) . . . . ?
C37 C36 C56 C12 118.9(6) . . . . ?
C37 C36 C56 C8 1.6(10) . . . . ?
C37 C36 C56 C21 -59.0(9) . . . . ?
C37 C36 C56 C57 55.1(13) . . . . ?
C37 C36 C56 C23 -166.9(11) . . . . ?
C35 C33 C32 C28 -91.3(3) . . . . ?
C35 C36 C56 C10 50.0(9) . . . . ?
C35 C36 C56 C12 -62.1(6) . . . . ?
C35 C36 C56 C8 -179.4(10) . . . . ?
C35 C36 C56 C21 120.0(9) . . . . ?
C35 C36 C56 C57 -125.9(12) . . . . ?
C35 C36 C56 C23 12.1(12) . . . . ?
C41 C39 C40 C38 -86.6(3) . . . . ?
C41 C45 C7 C9 176.4(4) . . . . ?
C41 C45 C7 C11 -60.0(8) . . . . ?
C41 C45 C7 C13 63.0(6) . . . . ?
C41 C45 C7 C6A 6.6(14) . . . . ?
C41 C45 C7 C5A -84.4(11) . . . . ?
C53 C48 C47 C46 -176.3(3) . . . . ?
C7 C45 C41 C39 176.9(3) . . . . ?
C56 C36 C35 C33 179.6(3) . . . . ?
C55 O56 C55A N58 8.5(8) . . . . ?
C55 N58 C55A O56 -8.5(8) . . . . ?
C60 N58 C55 O56 -177.4(5) . . . . ?
C60 N58 C55A O56 -26(3) . . . . ?
C59 N58 C55 O56 5.3(8) . . . . ?
C59 N58 C55A O56 169.5(13) . . . . ?
C55A O56 C55 N58 -8.2(8) . . . . ?
C55A N58 C55 O56 7.6(7) . . . . ?
C59A N58 C55 O56 36(2) . . . . ?
C59A N58 C55A O56 -179.0(11) . . . . ?
C60A N58 C55 O56 -160.9(8) . . . . ?
C60A N58 C55A O56 4.7(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.587
####################################################################### 
# 
# 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_Ti4-iPrOH
_database_code_depnum_ccdc_archive 'CCDC 2101666'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_Ti4-iPrOH           
; 
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        114 Ang**3 
RESPONSE: No residual electron density was found.
;
# end Validation Reply Form
_audit_creation_date             2022-06-28
_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         '2(C50 H66 O7 Ti2)'
_chemical_formula_sum            'C100 H132 O14 Ti4'
_chemical_formula_weight         1749.65
_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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0667(7)
_cell_length_b                   16.2142(8)
_cell_length_c                   21.1278(5)
_cell_angle_alpha                98.670(3)
_cell_angle_beta                 102.662(4)
_cell_angle_gamma                101.765(4)
_cell_volume                     4825.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    149.98(11)
_cell_measurement_theta_max      72.6350
_cell_measurement_theta_min      2.8170
_shelx_estimated_absorpt_T_max   0.448
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_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  0.1313
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59740
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -23.00   0.75    6.00    --  -43.05  88.00  63.00   56
  2  ω      4.00  30.25   0.75    6.00    --  -43.05  88.00  63.00   35
  3  ω    -37.00  23.00   0.75    6.00    --   43.05 -19.00  30.00   80
  4  ω    -15.00  74.25   0.75    6.00    --   43.05 -88.00 -53.00  119
  5  ω      6.00  39.00   0.75    6.00    --   43.05 -37.00-150.00   44
  6  ω    -30.00  39.00   0.75    6.00    --   43.05 -37.00 -30.00   92
  7  ω    -29.00  -0.50   0.75    6.00    --   43.05 -37.00-150.00   38
  8  ω    -37.00  22.25   0.75    6.00    --   43.05 -19.00 -90.00   79
  9  ω    -35.00  -8.75   0.75    6.00    --   43.05 -19.00 -60.00   35
 10  ω     58.00  96.25   0.75   16.00    --  109.26 -94.00 -90.00   51
 11  ω     75.00 101.25   0.75   16.00    --  109.26 -77.00-180.00   35
 12  ω     36.00  66.00   0.75   16.00    --  109.26 -61.00 -60.00   40
 13  ω     35.00  90.50   0.75   16.00    --  109.26 -88.00 -53.00   74
 14  ω     48.00 103.50   0.75   16.00    --  109.26 -94.00  30.00   74
 15  ω     36.00  95.25   0.75   16.00    --  109.26-125.00 150.00   79
 16  ω     80.00 169.25   0.75   16.00    --  109.26  77.00 120.00  119
 17  ω    143.00 168.50   0.75   16.00    --  109.26  88.00  63.00   34
 18  ω     78.00 121.50   0.75   16.00    --  109.26  88.00  63.00   58
 19  ω     52.00  98.50   0.75    6.00    --   43.05 179.00 -90.00   62
 20  ω    -54.00 -28.50   0.75   16.00    -- -100.00  45.00  30.00   34
 21  ω    -54.00 -27.00   0.75   16.00    -- -100.00  45.00  60.00   36
 22  ω    -80.00 -53.75   0.75   16.00    -- -100.00  88.00  63.00   35
 23  ω    -59.00 -29.75   0.75   16.00    -- -100.00 125.00 120.00   39
 24  ω    -69.00 -42.75   0.75   16.00    -- -100.00 125.00   0.00   35
 25  ω    -55.00 -25.75   0.75   16.00    -- -100.00  61.00 -90.00   39
 26  ω    -80.00 -32.00   0.75   16.00    -- -100.00 142.00-126.60   64
 27  ω    -89.00 -26.75   0.75   16.00    -- -100.00 125.00-180.00   83
 28  ω   -107.00 -74.75   0.75   16.00    -- -100.00  77.00-180.00   43
 29  ω   -123.00 -90.75   0.75   16.00    -- -100.00 142.00-126.60   43
 30  ω   -112.00 -26.50   0.75   16.00    -- -100.00 125.00 -30.00  114
 31  ω   -110.00 -53.75   0.75   16.00    -- -100.00 125.00  30.00   75
 32  ω   -112.00 -79.00   0.75   16.00    -- -100.00 125.00   0.00   44
 33  ω   -126.00 -33.75   0.75   16.00    -- -100.00 145.00 109.40  123
 34  ω   -112.00 -62.50   0.75   16.00    -- -100.00 125.00 120.00   66
 35  ω   -174.00-106.50   0.75   16.00    -- -100.00 -45.00  60.00   90
 36  ω   -135.00-108.75   0.75   16.00    -- -100.00 -94.00  60.00   35
 37  ω   -139.00 -82.00   0.75   16.00    -- -100.00-125.00 120.00   76
 38  ω   -120.00 -48.75   0.75    6.00    --  -43.05-179.00  30.00   95
 39  ω   -156.00-130.50   0.75   16.00    -- -100.00 -94.00   0.00   34
 40  ω   -159.00 -77.25   0.75   16.00    -- -100.00 -61.00 -30.00  109
 41  ω   -118.00 -76.75   0.75   16.00    -- -100.00 -30.00-150.00   55
 42  ω   -171.00-120.75   0.75   16.00    -- -100.00 -30.00-150.00   67
 43  ω   -172.00 -92.50   0.75   16.00    -- -100.00 -88.00 -53.00  106
 44  ω   -169.00-143.50   0.75   16.00    -- -100.00 -94.00  60.00   34
 45  ω   -168.00-142.50   0.75   16.00    -- -100.00-125.00 120.00   34
 46  ω     40.00 110.50   0.75   16.00    --  109.26-125.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0178257000
_diffrn_orient_matrix_UB_12      -0.0244766000
_diffrn_orient_matrix_UB_13      -0.0686379000
_diffrn_orient_matrix_UB_21      0.0197581000
_diffrn_orient_matrix_UB_22      0.0954139000
_diffrn_orient_matrix_UB_23      -0.0052860000
_diffrn_orient_matrix_UB_31      0.1047849000
_diffrn_orient_matrix_UB_32      0.0113027000
_diffrn_orient_matrix_UB_33      0.0330159000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9391
_reflns_number_total             16415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.851
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         16415
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0971P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1950
_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
 C81-C82A
 1.55 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(H81A)=Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=Sof(C82A)=Sof(H82D)=
 Sof(H82E)=Sof(H82F)=1-FVAR(2)
 Sof(H81)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=FVAR(2)
 Sof(H1B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(3)
 Sof(H1A)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(3)
5.a Riding coordinates:
 C1(H1A), C1(H1B)
5.b Ternary CH refined with riding coordinates:
 C4(H4), C86(H86), C81(H81), C81(H81A)
5.c Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C011(H01A,H01B), C26(H26A,H26B), C46(H46A,H46B), C78(H78A,
 H78B), C19(H19A,H19B), C59(H59A,H59B), C79(H79A,H79B)
5.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C56(H56), C12(H12), C8(H8), C18(H18), C40(H40), C01C(H01C),
 C21(H21), C23(H23), C73(H73), C36(H36), C71(H71), C77(H77), C42(H42), C61(H61),
  C65(H65)
5.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C30(H30A,H30B,H30C), C53(H53A,H53B,H53C),
 C55(H55A,H55B,H55C), C29(H29A,H29B,H29C), C02J(H02A,H02B,H02C), C28(H28A,H28B,
 H28C), C87(H87A,H87B,H87C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C31(H31A,
 H31B,H31C), C02Q(H02D,H02E,H02F), C85(H85A,H85B,H85C), C52(H52A,H52B,H52C),
 C7(H7A,H7B,H7C), C88(H88A,H88B,H88C), C02V(H02G,H02H,H02I), C64(H64A,H64B,
 H64C), C02X(H02J,H02K,H02L), C32(H32A,H32B,H32C), C83(H83A,H83B,H83C),
 C69(H69A,H69B,H69C), C51(H51A,H51B,H51C), C49(H49A,H49B,H49C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C39A(H39D,H39E,H39F),
 C38A(H38D,H38E,H38F), C37A(H37D,H37E,H37F), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C80A(H80D,H80E,H80F), C82A(H82D,H82E,
 H82F), C3A(H3AA,H3AB,H3AC)
;
_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
Ti3 Ti 0.05886(5) 0.43672(5) 0.01802(4) 0.0416(2) Uani 1 1 d . . . . .
Ti1 Ti -0.06457(5) 0.41016(5) 0.48933(4) 0.0462(2) Uani 1 1 d . . . . .
Ti2 Ti -0.10259(5) 0.55481(5) 0.37398(4) 0.0471(2) Uani 1 1 d . . . . .
Ti4 Ti -0.15804(5) 0.32972(5) -0.04748(5) 0.0493(2) Uani 1 1 d . . . . .
O4 O 0.13962(17) 0.41893(19) -0.03089(15) 0.0437(7) Uani 1 1 d . . . . .
O006 O -0.02066(17) 0.31687(19) -0.00525(15) 0.0435(7) Uani 1 1 d . . . . .
O5 O 0.25045(18) 0.6186(2) 0.07650(15) 0.0476(7) Uani 1 1 d . . . . .
O11 O -0.0193(2) 0.3521(2) 0.56117(15) 0.0482(7) Uani 1 1 d . . . . .
O3 O 0.06860(18) 0.55707(19) 0.02151(16) 0.0486(8) Uani 1 1 d . . . . .
O6 O 0.09422(19) 0.4401(2) 0.10437(15) 0.0478(7) Uani 1 1 d . . . . .
O7 O -0.0550(2) 0.5519(2) 0.30455(15) 0.0528(8) Uani 1 1 d . . . . .
O12 O -0.1792(2) 0.4033(2) 0.50095(16) 0.0529(8) Uani 1 1 d . . . . .
O10 O -0.0472(2) 0.5100(2) 0.45064(15) 0.0523(8) Uani 1 1 d . . . . .
O13 O -0.1685(2) 0.6349(2) 0.37786(17) 0.0562(8) Uani 1 1 d . . . . .
O9 O -0.1955(2) 0.4562(2) 0.34902(16) 0.0562(8) Uani 1 1 d . . . . .
O8 O -0.0632(2) 0.3291(2) 0.42258(15) 0.0533(8) Uani 1 1 d . . . . .
O2 O -0.1682(2) 0.2556(2) -0.1216(2) 0.0722(11) Uani 1 1 d . . . . .
O1 O -0.2043(2) 0.2789(3) 0.0106(2) 0.0723(11) Uani 1 1 d . . . . .
C00J C 0.1972(3) 0.3821(3) -0.0616(2) 0.0428(10) Uani 1 1 d . . . . .
C16 C 0.3006(3) 0.5623(3) 0.0978(2) 0.0450(11) Uani 1 1 d . . . . .
C10 C 0.0260(3) 0.2548(3) 0.0114(2) 0.0410(10) Uani 1 1 d . . . . .
C11 C 0.0693(3) 0.2174(3) -0.0331(2) 0.0420(10) Uani 1 1 d . . . . .
C00N C 0.1671(3) 0.2969(3) -0.0954(2) 0.0431(10) Uani 1 1 d . . . . .
C57 C 0.2880(3) 0.4310(3) -0.0576(2) 0.0434(10) Uani 1 1 d . . . . .
C14 C 0.4015(3) 0.4686(3) 0.0804(2) 0.0497(11) Uani 1 1 d . . . . .
H14 H 0.4315 0.4419 0.0523 0.060 Uiso 1 1 calc R U . . .
C56 C 0.3462(3) 0.3906(3) -0.0857(2) 0.0488(11) Uani 1 1 d . . . . .
H56 H 0.4057 0.4229 -0.0837 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3442(3) 0.5204(3) 0.0559(2) 0.0427(10) Uani 1 1 d . . . . .
C24 C 0.0734(3) 0.3452(3) 0.1798(2) 0.0468(11) Uani 1 1 d . . . . .
C58 C 0.3225(3) 0.5216(3) -0.0176(2) 0.0444(10) Uani 1 1 d . . . . .
H58A H 0.2750 0.5532 -0.0284 0.053 Uiso 1 1 calc R U . . .
H58B H 0.3786 0.5504 -0.0284 0.053 Uiso 1 1 calc R U . . .
C00U C 0.1300(3) 0.1366(3) 0.0483(2) 0.0488(11) Uani 1 1 d . . . . .
C75 C -0.0716(3) 0.2706(3) 0.5585(2) 0.0481(11) Uani 1 1 d . . . . .
C45 C -0.2607(3) 0.3534(3) 0.5785(2) 0.0501(11) Uani 1 1 d . . . . .
C9 C 0.0351(3) 0.2354(3) 0.0745(2) 0.0451(11) Uani 1 1 d . . . . .
C17 C 0.3058(3) 0.5438(3) 0.1610(2) 0.0449(11) Uani 1 1 d . . . . .
C12 C 0.1196(3) 0.1584(3) -0.0139(2) 0.0468(11) Uani 1 1 d . . . . .
H12 H 0.1477 0.1323 -0.0438 0.056 Uiso 1 1 calc R U . . .
C47 C -0.1467(3) 0.2618(3) 0.5881(2) 0.0504(11) Uani 1 1 d . . . . .
C011 C 0.0702(3) 0.2442(3) -0.0982(2) 0.0442(10) Uani 1 1 d . . . . .
H01A H 0.0246 0.2782 -0.1077 0.053 Uiso 1 1 calc R U . . .
H01B H 0.0527 0.1936 -0.1334 0.053 Uiso 1 1 calc R U . . .
C26 C -0.0027(3) 0.2813(3) 0.1255(2) 0.0482(11) Uani 1 1 d . . . . .
H26A H -0.0371 0.2393 0.1451 0.058 Uiso 1 1 calc R U . . .
H26B H -0.0463 0.3113 0.1040 0.058 Uiso 1 1 calc R U . . .
C8 C 0.0865(3) 0.1758(3) 0.0907(2) 0.0488(11) Uani 1 1 d . . . . .
H8 H 0.0917 0.1619 0.1323 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1873(3) 0.4849(3) 0.2169(2) 0.0452(10) Uani 1 1 d . . . . .
C74 C -0.0560(3) 0.1988(3) 0.5214(2) 0.0505(11) Uani 1 1 d . . . . .
C18 C 0.3647(3) 0.4932(3) 0.1834(3) 0.0517(12) Uani 1 1 d . . . . .
H18 H 0.3706 0.4842 0.2264 0.062 Uiso 1 1 calc R U . . .
C44 C -0.2615(3) 0.3831(3) 0.5199(2) 0.0507(12) Uani 1 1 d . . . . .
C13 C 0.4156(3) 0.4551(3) 0.1452(3) 0.0519(12) Uani 1 1 d . . . . .
C25 C 0.1177(3) 0.4229(3) 0.1670(2) 0.0473(11) Uani 1 1 d . . . . .
C01A C 0.3210(3) 0.3038(3) -0.1169(2) 0.0487(11) Uani 1 1 d . . . . .
C40 C -0.3463(3) 0.3330(3) 0.5949(3) 0.0526(12) Uani 1 1 d . . . . .
H40 H -0.3474 0.3116 0.6332 0.063 Uiso 1 1 calc R U . . .
C01C C 0.2293(3) 0.2597(3) -0.1217(2) 0.0476(11) Uani 1 1 d . . . . .
H01C H 0.2090 0.2025 -0.1438 0.057 Uiso 1 1 calc R U . . .
C62 C -0.2516(3) 0.3756(3) 0.3369(2) 0.0527(12) Uani 1 1 d . . . . .
C46 C -0.1737(3) 0.3393(3) 0.6208(2) 0.0521(12) Uani 1 1 d . . . . .
H46A H -0.1840 0.3307 0.6633 0.063 Uiso 1 1 calc R U . . .
H46B H -0.1226 0.3900 0.6287 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2142(3) 0.4640(3) 0.2782(2) 0.0528(12) Uani 1 1 d . . . . .
H21 H 0.2589 0.5048 0.3119 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1045(3) 0.3273(3) 0.2414(2) 0.0511(11) Uani 1 1 d . . . . .
H23 H 0.0759 0.2751 0.2499 0.061 Uiso 1 1 calc R U . . .
C72 C -0.1871(3) 0.1075(3) 0.5474(3) 0.0577(13) Uani 1 1 d . . . . .
C78 C 0.0186(3) 0.2075(3) 0.4833(2) 0.0546(12) Uani 1 1 d . . . . .
H78A H 0.0610 0.2643 0.4991 0.066 Uiso 1 1 calc R U . . .
H78B H 0.0549 0.1654 0.4917 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2387(3) 0.5660(3) 0.2013(2) 0.0486(11) Uani 1 1 d . . . . .
H19A H 0.2734 0.6066 0.2421 0.058 Uiso 1 1 calc R U . . .
H19B H 0.1942 0.5923 0.1763 0.058 Uiso 1 1 calc R U . . .
C67 C -0.0230(3) 0.1943(3) 0.4094(2) 0.0521(12) Uani 1 1 d . . . . .
C22 C 0.1769(3) 0.3837(3) 0.2916(2) 0.0534(12) Uani 1 1 d . . . . .
C60 C -0.3291(3) 0.3612(3) 0.3641(2) 0.0546(12) Uani 1 1 d . . . . .
C59 C -0.3419(3) 0.4277(3) 0.4163(3) 0.0578(13) Uani 1 1 d . . . . .
H59A H -0.4006 0.4430 0.4002 0.069 Uiso 1 1 calc R U . . .
H59B H -0.2914 0.4791 0.4252 0.069 Uiso 1 1 calc R U . . .
C73 C -0.1138(3) 0.1182(3) 0.5170(3) 0.0576(13) Uani 1 1 d . . . . .
H73 H -0.1030 0.0700 0.4930 0.069 Uiso 1 1 calc R U . . .
C35 C -0.0575(3) 0.1055(3) 0.2982(3) 0.0583(13) Uani 1 1 d . . . . .
C63 C -0.2322(3) 0.3062(3) 0.2981(2) 0.0555(12) Uani 1 1 d . . . . .
C70 C -0.0607(3) 0.2560(3) 0.3819(2) 0.0507(12) Uani 1 1 d . . . . .
C36 C -0.0231(3) 0.1200(3) 0.3670(3) 0.0569(12) Uani 1 1 d . . . . .
H36 H 0.0008 0.0778 0.3852 0.068 Uiso 1 1 calc R U . . .
C66 C -0.0944(3) 0.2459(3) 0.3135(2) 0.0539(12) Uani 1 1 d . . . . .
C71 C -0.0919(3) 0.1705(3) 0.2734(3) 0.0587(13) Uani 1 1 d . . . . .
H71 H -0.1144 0.1633 0.2278 0.070 Uiso 1 1 calc R U . . .
C79 C -0.1376(3) 0.3118(3) 0.2846(2) 0.0568(12) Uani 1 1 d . . . . .
H79A H -0.1442 0.3017 0.2372 0.068 Uiso 1 1 calc R U . . .
H79B H -0.0974 0.3688 0.3042 0.068 Uiso 1 1 calc R U . . .
C54 C 0.3926(3) 0.2611(4) -0.1407(3) 0.0596(13) Uani 1 1 d . . . . .
C77 C -0.2020(3) 0.1789(3) 0.5825(3) 0.0559(12) Uani 1 1 d . . . . .
H77 H -0.2504 0.1724 0.6035 0.067 Uiso 1 1 calc R U . . .
C84 C 0.1865(3) 0.0706(3) 0.0670(3) 0.0595(13) Uani 1 1 d . . . . .
C41 C -0.4284(3) 0.3426(3) 0.5576(3) 0.0576(13) Uani 1 1 d . . . . .
C43 C -0.3427(3) 0.3955(3) 0.4803(3) 0.0549(12) Uani 1 1 d . . . . .
C27 C 0.2140(4) 0.3618(4) 0.3587(3) 0.0636(14) Uani 1 1 d . . . . .
C4 C -0.0527(4) 0.5188(4) 0.2381(2) 0.0597(13) Uani 1 1 d . . . . .
H4 H -0.0173 0.4743 0.2393 0.072 Uiso 1 1 calc R U . . .
C42 C -0.4246(3) 0.3752(3) 0.5002(3) 0.0597(13) Uani 1 1 d . . . . .
H42 H -0.4793 0.3836 0.4745 0.072 Uiso 1 1 calc R U . . .
C61 C -0.3923(3) 0.2800(4) 0.3451(3) 0.0635(14) Uani 1 1 d . . . . .
H61 H -0.4442 0.2707 0.3625 0.076 Uiso 1 1 calc R U . . .
C68 C -0.3803(4) 0.2130(4) 0.3012(3) 0.0639(14) Uani 1 1 d . . . . .
C50 C 0.4780(4) 0.3990(4) 0.1718(3) 0.0706(16) Uani 1 1 d . . . . .
C65 C -0.2980(4) 0.2277(4) 0.2805(3) 0.0657(15) Uani 1 1 d . . . . .
H65 H -0.2865 0.1825 0.2534 0.079 Uiso 1 1 calc R U . . .
C48 C -0.0514(4) 0.0254(4) 0.2533(3) 0.0676(14) Uani 1 1 d . . . . .
C029 C -0.2534(4) 0.0174(4) 0.5380(3) 0.0734(16) Uani 1 1 d . . . . .
C6 C -0.0022(4) 0.5907(4) 0.2110(3) 0.0679(15) Uani 1 1 d . . . . .
H6A H -0.0348 0.6358 0.2110 0.102 Uiso 1 1 calc R U . . .
H6B H -0.0007 0.5688 0.1665 0.102 Uiso 1 1 calc R U . . .
H6C H 0.0608 0.6130 0.2383 0.102 Uiso 1 1 calc R U . . .
C5 C -0.1502(4) 0.4790(4) 0.1943(3) 0.0741(16) Uani 1 1 d . . . . .
H5A H -0.1831 0.4378 0.2148 0.111 Uiso 1 1 calc R U . . .
H5B H -0.1464 0.4505 0.1521 0.111 Uiso 1 1 calc R U . . .
H5C H -0.1832 0.5231 0.1883 0.111 Uiso 1 1 calc R U . . .
C02C C -0.5208(3) 0.3197(4) 0.5769(3) 0.0729(17) Uani 1 1 d . . . . .
C30 C 0.1959(4) 0.2650(4) 0.3543(3) 0.0799(18) Uani 1 1 d . . . . .
H30A H 0.1296 0.2405 0.3446 0.120 Uiso 1 1 calc R U . . .
H30B H 0.2264 0.2536 0.3959 0.120 Uiso 1 1 calc R U . . .
H30C H 0.2203 0.2399 0.3198 0.120 Uiso 1 1 calc R U . . .
C53 C 0.4357(4) 0.3099(4) -0.1875(3) 0.0739(17) Uani 1 1 d . . . . .
H53A H 0.3877 0.3071 -0.2266 0.111 Uiso 1 1 calc R U . . .
H53B H 0.4833 0.2844 -0.1996 0.111 Uiso 1 1 calc R U . . .
H53C H 0.4630 0.3690 -0.1657 0.111 Uiso 1 1 calc R U . . .
C86 C -0.2130(4) 0.6876(4) 0.3407(3) 0.0738(16) Uani 1 1 d . . . . .
H86 H -0.2795 0.6580 0.3229 0.089 Uiso 1 1 calc R U . . .
C55 C 0.4722(4) 0.2652(4) -0.0792(3) 0.0808(18) Uani 1 1 d . . . . .
H55A H 0.5004 0.3242 -0.0576 0.121 Uiso 1 1 calc R U . . .
H55B H 0.5188 0.2394 -0.0928 0.121 Uiso 1 1 calc R U . . .
H55C H 0.4469 0.2346 -0.0491 0.121 Uiso 1 1 calc R U . . .
C29 C 0.1628(5) 0.3991(4) 0.4078(3) 0.086(2) Uani 1 1 d . . . . .
H29A H 0.1752 0.4604 0.4122 0.129 Uiso 1 1 calc R U . . .
H29B H 0.1848 0.3856 0.4503 0.129 Uiso 1 1 calc R U . . .
H29C H 0.0964 0.3744 0.3915 0.129 Uiso 1 1 calc R U . . .
C76 C -0.4492(4) 0.1240(4) 0.2789(4) 0.0841(19) Uani 1 1 d . . . . .
C02J C 0.3506(4) 0.1685(4) -0.1753(4) 0.087(2) Uani 1 1 d . . . . .
H02A H 0.3292 0.1360 -0.1448 0.130 Uiso 1 1 calc R U . . .
H02B H 0.3972 0.1453 -0.1913 0.130 Uiso 1 1 calc R U . . .
H02C H 0.2985 0.1652 -0.2120 0.130 Uiso 1 1 calc R U . . .
C28 C 0.3191(4) 0.4032(5) 0.3867(3) 0.089(2) Uani 1 1 d . . . . .
H28A H 0.3530 0.3801 0.3578 0.134 Uiso 1 1 calc R U . . .
H28B H 0.3398 0.3912 0.4299 0.134 Uiso 1 1 calc R U . . .
H28C H 0.3303 0.4643 0.3899 0.134 Uiso 1 1 calc R U . . .
C87 C -0.2066(4) 0.7706(5) 0.3839(4) 0.087(2) Uani 1 1 d . . . . .
H87A H -0.1432 0.8050 0.3958 0.130 Uiso 1 1 calc R U . . .
H87B H -0.2248 0.7600 0.4233 0.130 Uiso 1 1 calc R U . . .
H87C H -0.2476 0.8006 0.3607 0.130 Uiso 1 1 calc R U . . .
C81 C -0.2902(4) 0.2405(5) 0.0225(4) 0.0854(19) Uani 1 1 d D . . . .
H81 H -0.3342 0.2754 0.0090 0.102 Uiso 0.691(15) 1 calc R U P A 1
H81A H -0.3400 0.2171 -0.0186 0.102 Uiso 0.309(15) 1 calc R U P A 2
C33 C -0.0790(6) -0.0540(4) 0.2815(4) 0.098(2) Uani 1 1 d . . . . .
H33A H -0.0346 -0.0495 0.3229 0.147 Uiso 1 1 calc R U . . .
H33B H -0.0794 -0.1043 0.2508 0.147 Uiso 1 1 calc R U . . .
H33C H -0.1405 -0.0584 0.2885 0.147 Uiso 1 1 calc R U . . .
C34 C -0.1123(6) 0.0118(5) 0.1829(3) 0.101(2) Uani 1 1 d . . . . .
H34A H -0.1768 0.0053 0.1838 0.152 Uiso 1 1 calc R U . . .
H34B H -0.1057 -0.0390 0.1565 0.152 Uiso 1 1 calc R U . . .
H34C H -0.0929 0.0607 0.1642 0.152 Uiso 1 1 calc R U . . .
C31 C 0.0500(5) 0.0359(5) 0.2487(5) 0.109(3) Uani 1 1 d . . . . .
H31A H 0.0693 0.0873 0.2328 0.164 Uiso 1 1 calc R U . . .
H31B H 0.0543 -0.0130 0.2187 0.164 Uiso 1 1 calc R U . . .
H31C H 0.0900 0.0398 0.2918 0.164 Uiso 1 1 calc R U . . .
C02Q C -0.5172(5) 0.2742(7) 0.6308(5) 0.119(3) Uani 1 1 d . . . . .
H02D H -0.4743 0.3105 0.6703 0.178 Uiso 1 1 calc R U . . .
H02E H -0.4964 0.2230 0.6198 0.178 Uiso 1 1 calc R U . . .
H02F H -0.5786 0.2588 0.6381 0.178 Uiso 1 1 calc R U . . .
C85 C 0.2665(5) 0.0744(6) 0.0341(4) 0.108(3) Uani 1 1 d . . . . .
H85A H 0.3027 0.1328 0.0427 0.162 Uiso 1 1 calc R U . . .
H85B H 0.2417 0.0538 -0.0129 0.162 Uiso 1 1 calc R U . . .
H85C H 0.3058 0.0391 0.0515 0.162 Uiso 1 1 calc R U . . .
C52 C 0.4398(5) 0.3509(6) 0.2194(5) 0.109(3) Uani 1 1 d . . . . .
H52A H 0.3762 0.3192 0.1987 0.164 Uiso 1 1 calc R U . . .
H52B H 0.4415 0.3911 0.2583 0.164 Uiso 1 1 calc R U . . .
H52C H 0.4774 0.3118 0.2317 0.164 Uiso 1 1 calc R U . . .
C7 C 0.2326(5) 0.0922(6) 0.1411(4) 0.108(3) Uani 1 1 d . . . . .
H7A H 0.2734 0.0550 0.1515 0.162 Uiso 1 1 calc R U . . .
H7B H 0.1850 0.0842 0.1649 0.162 Uiso 1 1 calc R U . . .
H7C H 0.2684 0.1510 0.1537 0.162 Uiso 1 1 calc R U . . .
C88 C -0.1718(6) 0.7020(6) 0.2835(4) 0.103(2) Uani 1 1 d . . . . .
H88A H -0.2012 0.7401 0.2605 0.155 Uiso 1 1 calc R U . . .
H88B H -0.1824 0.6479 0.2537 0.155 Uiso 1 1 calc R U . . .
H88C H -0.1056 0.7271 0.2997 0.155 Uiso 1 1 calc R U . . .
C02V C -0.5588(5) 0.3982(5) 0.5828(4) 0.104(2) Uani 1 1 d . . . . .
H02G H -0.6247 0.3815 0.5800 0.156 Uiso 1 1 calc R U . . .
H02H H -0.5493 0.4274 0.5477 0.156 Uiso 1 1 calc R U . . .
H02I H -0.5268 0.4361 0.6248 0.156 Uiso 1 1 calc R U . . .
C64 C -0.4832(5) 0.1027(5) 0.2036(4) 0.114(3) Uani 1 1 d . . . . .
H64A H -0.4306 0.1021 0.1850 0.171 Uiso 1 1 calc R U . . .
H64B H -0.5139 0.1453 0.1888 0.171 Uiso 1 1 calc R U . . .
H64C H -0.5266 0.0471 0.1896 0.171 Uiso 1 1 calc R U . . .
C02X C -0.5901(5) 0.2522(5) 0.5147(4) 0.100(2) Uani 1 1 d . . . . .
H02J H -0.5618 0.2060 0.5033 0.151 Uiso 1 1 calc R U . . .
H02K H -0.6025 0.2800 0.4778 0.151 Uiso 1 1 calc R U . . .
H02L H -0.6478 0.2297 0.5252 0.151 Uiso 1 1 calc R U . . .
C32 C -0.5362(6) 0.1209(5) 0.3030(5) 0.123(3) Uani 1 1 d . . . . .
H32A H -0.5781 0.0649 0.2863 0.184 Uiso 1 1 calc R U . . .
H32B H -0.5665 0.1635 0.2877 0.184 Uiso 1 1 calc R U . . .
H32C H -0.5195 0.1324 0.3506 0.184 Uiso 1 1 calc R U . . .
C83 C 0.1211(5) -0.0164(4) 0.0496(6) 0.137(4) Uani 1 1 d . . . . .
H83A H 0.0961 -0.0326 0.0024 0.206 Uiso 1 1 calc R U . . .
H83B H 0.0708 -0.0154 0.0705 0.206 Uiso 1 1 calc R U . . .
H83C H 0.1544 -0.0573 0.0646 0.206 Uiso 1 1 calc R U . . .
C69 C -0.3998(6) 0.0559(5) 0.2999(6) 0.139(4) Uani 1 1 d . . . . .
H69A H -0.3406 0.0646 0.2888 0.208 Uiso 1 1 calc R U . . .
H69B H -0.4381 -0.0002 0.2773 0.208 Uiso 1 1 calc R U . . .
H69C H -0.3896 0.0602 0.3469 0.208 Uiso 1 1 calc R U . . .
C51 C 0.4927(8) 0.3370(8) 0.1180(5) 0.155(4) Uani 1 1 d . U . . .
H51A H 0.5394 0.3088 0.1364 0.233 Uiso 1 1 calc R U . . .
H51B H 0.5134 0.3673 0.0861 0.233 Uiso 1 1 calc R U . . .
H51C H 0.4348 0.2949 0.0967 0.233 Uiso 1 1 calc R U . . .
C49 C 0.5732(5) 0.4585(7) 0.2121(7) 0.166(5) Uani 1 1 d . U . . .
H49A H 0.5638 0.4981 0.2472 0.249 Uiso 1 1 calc R U . . .
H49B H 0.6016 0.4899 0.1836 0.249 Uiso 1 1 calc R U . . .
H49C H 0.6135 0.4245 0.2306 0.249 Uiso 1 1 calc R U . . .
C37 C -0.1945(10) -0.0459(9) 0.5546(11) 0.128(6) Uani 0.702(16) 1 d . U P B 1
H37A H -0.2325 -0.0952 0.5643 0.192 Uiso 0.702(16) 1 calc R U P B 1
H37B H -0.1429 -0.0187 0.5926 0.192 Uiso 0.702(16) 1 calc R U P B 1
H37C H -0.1708 -0.0638 0.5175 0.192 Uiso 0.702(16) 1 calc R U P B 1
C39 C -0.3027(10) -0.0127(8) 0.4636(7) 0.123(6) Uani 0.702(16) 1 d . U P B 1
H39A H -0.2568 -0.0063 0.4384 0.184 Uiso 0.702(16) 1 calc R U P B 1
H39B H -0.3462 0.0214 0.4511 0.184 Uiso 0.702(16) 1 calc R U P B 1
H39C H -0.3360 -0.0721 0.4549 0.184 Uiso 0.702(16) 1 calc R U P B 1
C38 C -0.3196(11) 0.0150(9) 0.5799(10) 0.137(7) Uani 0.702(16) 1 d . U P B 1
H38A H -0.3283 -0.0387 0.5945 0.206 Uiso 0.702(16) 1 calc R U P B 1
H38B H -0.3788 0.0204 0.5549 0.206 Uiso 0.702(16) 1 calc R U P B 1
H38C H -0.2949 0.0617 0.6178 0.206 Uiso 0.702(16) 1 calc R U P B 1
C39A C -0.3536(13) 0.0199(13) 0.5047(14) 0.081(8) Uani 0.298(16) 1 d . U P B 2
H39D H -0.3847 -0.0335 0.4741 0.121 Uiso 0.298(16) 1 calc R U P B 2
H39E H -0.3517 0.0664 0.4814 0.121 Uiso 0.298(16) 1 calc R U P B 2
H39F H -0.3873 0.0284 0.5379 0.121 Uiso 0.298(16) 1 calc R U P B 2
C38A C -0.252(3) -0.0014(18) 0.6107(14) 0.108(10) Uani 0.298(16) 1 d . U P B 2
H38D H -0.1994 -0.0253 0.6258 0.162 Uiso 0.298(16) 1 calc R U P B 2
H38E H -0.3090 -0.0416 0.6091 0.162 Uiso 0.298(16) 1 calc R U P B 2
H38F H -0.2457 0.0513 0.6408 0.162 Uiso 0.298(16) 1 calc R U P B 2
C37A C -0.226(2) -0.0517(16) 0.503(2) 0.106(10) Uani 0.298(16) 1 d . U P B 2
H37D H -0.1600 -0.0455 0.5195 0.159 Uiso 0.298(16) 1 calc R U P B 2
H37E H -0.2402 -0.0505 0.4565 0.159 Uiso 0.298(16) 1 calc R U P B 2
H37F H -0.2600 -0.1055 0.5092 0.159 Uiso 0.298(16) 1 calc R U P B 2
C1 C -0.2245(5) 0.2013(7) -0.1804(5) 0.132(3) Uani 1 1 d . U . . .
H1A H -0.2091 0.2489 -0.2029 0.158 Uiso 0.724(19) 1 d R U P C 1
H1B H -0.2471 0.2400 -0.2080 0.158 Uiso 0.276(19) 1 d R U P C 2
C2 C -0.1760(7) 0.1563(8) -0.2173(5) 0.166(5) Uani 1 1 d . . . . .
H2A H -0.1429 0.1943 -0.2398 0.249 Uiso 1 1 calc R U . . .
H2B H -0.2199 0.1090 -0.2492 0.249 Uiso 1 1 calc R U . . .
H2C H -0.1321 0.1348 -0.1880 0.249 Uiso 1 1 calc R U . . .
C3 C -0.3181(6) 0.1985(8) -0.2054(6) 0.105(5) Uani 0.724(19) 1 d . . P C 1
H3A H -0.3556 0.1421 -0.2077 0.158 Uiso 0.724(19) 1 calc R U P C 1
H3B H -0.3275 0.2113 -0.2489 0.158 Uiso 0.724(19) 1 calc R U P C 1
H3C H -0.3362 0.2402 -0.1768 0.158 Uiso 0.724(19) 1 calc R U P C 1
C80 C -0.2754(9) 0.2471(10) 0.0938(5) 0.096(4) Uani 0.691(15) 1 d . . P A 1
H80A H -0.3341 0.2252 0.1034 0.144 Uiso 0.691(15) 1 calc R U P A 1
H80B H -0.2505 0.3062 0.1159 0.144 Uiso 0.691(15) 1 calc R U P A 1
H80C H -0.2319 0.2140 0.1090 0.144 Uiso 0.691(15) 1 calc R U P A 1
C82 C -0.3330(7) 0.1508(6) -0.0174(6) 0.095(4) Uani 0.691(15) 1 d . . P A 1
H82A H -0.2987 0.1122 0.0006 0.143 Uiso 0.691(15) 1 calc R U P A 1
H82B H -0.3307 0.1494 -0.0625 0.143 Uiso 0.691(15) 1 calc R U P A 1
H82C H -0.3972 0.1334 -0.0157 0.143 Uiso 0.691(15) 1 calc R U P A 1
C80A C -0.324(2) 0.262(2) 0.0746(16) 0.093(9) Uani 0.309(15) 1 d . U P A 2
H80D H -0.3840 0.2227 0.0692 0.139 Uiso 0.309(15) 1 calc R U P A 2
H80E H -0.3323 0.3194 0.0773 0.139 Uiso 0.309(15) 1 calc R U P A 2
H80F H -0.2815 0.2585 0.1146 0.139 Uiso 0.309(15) 1 calc R U P A 2
C82A C -0.2458(17) 0.1690(16) 0.0494(17) 0.137(13) Uani 0.309(15) 1 d D U P A 2
H82D H -0.1796 0.1833 0.0528 0.205 Uiso 0.309(15) 1 calc R U P A 2
H82E H -0.2746 0.1146 0.0195 0.205 Uiso 0.309(15) 1 calc R U P A 2
H82F H -0.2559 0.1654 0.0923 0.205 Uiso 0.309(15) 1 calc R U P A 2
C3A C -0.3168(14) 0.1457(18) -0.1639(15) 0.087(9) Uani 0.276(19) 1 d . U P C 2
H3AA H -0.3035 0.0946 -0.1504 0.130 Uiso 0.276(19) 1 calc R U P C 2
H3AB H -0.3685 0.1300 -0.2028 0.130 Uiso 0.276(19) 1 calc R U P C 2
H3AC H -0.3327 0.1798 -0.1289 0.130 Uiso 0.276(19) 1 calc R U P C 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
Ti3 Ti3 3.0496(16) 2_565 ?
Ti3 Ti4 3.2536(10) . ?
Ti3 O4 1.799(3) . ?
Ti3 O006 1.989(3) . ?
Ti3 O3 1.916(3) . ?
Ti3 O3 1.949(3) 2_565 ?
Ti3 O6 1.774(3) . ?
Ti1 Ti1 3.0635(16) 2_566 ?
Ti1 Ti2 3.2772(11) 2_566 ?
Ti1 O11 1.973(3) . ?
Ti1 O12 1.781(3) . ?
Ti1 O10 1.949(3) 2_566 ?
Ti1 O10 1.918(3) . ?
Ti1 O8 1.784(3) . ?
Ti2 Ti1 3.2771(11) 2_566 ?
Ti2 O11 2.162(3) 2_566 ?
Ti2 O7 1.767(3) . ?
Ti2 O10 1.964(3) . ?
Ti2 O13 1.790(3) . ?
Ti2 O9 1.818(3) . ?
Ti4 O006 2.132(3) . ?
Ti4 O5 1.810(3) 2_565 ?
Ti4 O3 1.962(3) 2_565 ?
Ti4 O2 1.781(4) . ?
Ti4 O1 1.766(4) . ?
O4 C00J 1.368(5) . ?
O006 C10 1.385(5) . ?
O5 Ti4 1.810(3) 2_565 ?
O5 C16 1.364(6) . ?
O11 Ti2 2.162(3) 2_566 ?
O11 C75 1.380(5) . ?
O3 Ti3 1.949(3) 2_565 ?
O3 Ti4 1.962(3) 2_565 ?
O6 C25 1.378(6) . ?
O7 C4 1.436(6) . ?
O12 C44 1.377(6) . ?
O10 Ti1 1.949(3) 2_566 ?
O13 C86 1.414(7) . ?
O9 C62 1.356(6) . ?
O8 C70 1.367(6) . ?
O2 C1 1.394(8) . ?
O1 C81 1.409(7) . ?
C00J C00N 1.389(6) . ?
C00J C57 1.412(6) . ?
C16 C15 1.390(6) . ?
C16 C17 1.402(7) . ?
C10 C11 1.392(6) . ?
C10 C9 1.399(6) . ?
C11 C12 1.389(6) . ?
C11 C011 1.505(6) . ?
C00N C011 1.517(6) . ?
C00N C01C 1.382(6) . ?
C57 C56 1.378(6) . ?
C57 C58 1.504(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(7) . ?
C14 C13 1.396(7) . ?
C56 H56 0.9300 . ?
C56 C01A 1.397(7) . ?
C15 C58 1.520(6) . ?
C24 C26 1.511(6) . ?
C24 C25 1.394(7) . ?
C24 C23 1.380(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C00U C12 1.396(7) . ?
C00U C8 1.376(7) . ?
C00U C84 1.542(7) . ?
C75 C47 1.400(7) . ?
C75 C74 1.394(7) . ?
C45 C44 1.393(7) . ?
C45 C40 1.395(7) . ?
C45 C46 1.497(7) . ?
C9 C26 1.497(7) . ?
C9 C8 1.392(7) . ?
C17 C18 1.383(7) . ?
C17 C19 1.521(6) . ?
C12 H12 0.9300 . ?
C47 C46 1.514(7) . ?
C47 C77 1.402(7) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C8 H8 0.9300 . ?
C20 C25 1.410(6) . ?
C20 C21 1.383(7) . ?
C20 C19 1.505(7) . ?
C74 C78 1.516(7) . ?
C74 C73 1.392(7) . ?
C18 H18 0.9300 . ?
C18 C13 1.390(7) . ?
C44 C43 1.392(7) . ?
C13 C50 1.517(7) . ?
C01A C01C 1.394(6) . ?
C01A C54 1.528(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(7) . ?
C01C H01C 0.9300 . ?
C62 C60 1.404(7) . ?
C62 C63 1.409(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.404(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.394(7) . ?
C72 C73 1.389(8) . ?
C72 C77 1.364(8) . ?
C72 C029 1.550(7) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C67 1.514(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C67 C70 1.387(7) . ?
C67 C36 1.389(7) . ?
C22 C27 1.529(7) . ?
C60 C59 1.495(8) . ?
C60 C61 1.401(7) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C43 1.522(7) . ?
C73 H73 0.9300 . ?
C35 C36 1.397(7) . ?
C35 C71 1.387(8) . ?
C35 C48 1.519(8) . ?
C63 C79 1.501(7) . ?
C63 C65 1.386(7) . ?
C70 C66 1.394(7) . ?
C36 H36 0.9300 . ?
C66 C71 1.390(7) . ?
C66 C79 1.498(8) . ?
C71 H71 0.9300 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C54 C53 1.528(8) . ?
C54 C55 1.545(8) . ?
C54 C02J 1.506(8) . ?
C77 H77 0.9300 . ?
C84 C85 1.513(9) . ?
C84 C7 1.521(9) . ?
C84 C83 1.487(8) . ?
C41 C42 1.402(8) . ?
C41 C02C 1.524(7) . ?
C43 C42 1.384(7) . ?
C27 C30 1.521(8) . ?
C27 C29 1.546(9) . ?
C27 C28 1.531(7) . ?
C4 H4 0.9800 . ?
C4 C6 1.515(8) . ?
C4 C5 1.506(7) . ?
C42 H42 0.9300 . ?
C61 H61 0.9300 . ?
C61 C68 1.385(8) . ?
C68 C65 1.392(8) . ?
C68 C76 1.533(8) . ?
C50 C52 1.502(9) . ?
C50 C51 1.486(12) . ?
C50 C49 1.538(11) . ?
C65 H65 0.9300 . ?
C48 C33 1.518(9) . ?
C48 C34 1.524(9) . ?
C48 C31 1.529(9) . ?
C029 C37 1.520(14) . ?
C029 C39 1.540(13) . ?
C029 C38 1.471(13) . ?
C029 C39A 1.53(2) . ?
C029 C38A 1.61(3) . ?
C029 C37A 1.43(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C02C C02Q 1.446(9) . ?
C02C C02V 1.498(10) . ?
C02C C02X 1.586(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C86 H86 0.9800 . ?
C86 C87 1.481(9) . ?
C86 C88 1.502(9) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C76 C64 1.521(11) . ?
C76 C32 1.502(11) . ?
C76 C69 1.520(11) . ?
C02J H02A 0.9600 . ?
C02J H02B 0.9600 . ?
C02J H02C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C81 H81 0.9800 . ?
C81 H81A 0.9800 . ?
C81 C80 1.457(13) . ?
C81 C82 1.500(12) . ?
C81 C80A 1.34(3) . ?
C81 C82A 1.569(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C02Q H02D 0.9600 . ?
C02Q H02E 0.9600 . ?
C02Q H02F 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C02V H02G 0.9600 . ?
C02V H02H 0.9600 . ?
C02V H02I 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C02X H02J 0.9600 . ?
C02X H02K 0.9600 . ?
C02X H02L 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.402(13) . ?
C1 C3 1.383(12) . ?
C1 C3A 1.63(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C80A H80D 0.9600 . ?
C80A H80E 0.9600 . ?
C80A H80F 0.9600 . ?
C82A H82D 0.9600 . ?
C82A H82E 0.9600 . ?
C82A H82F 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 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
Ti3 Ti3 Ti4 71.34(3) 2_565 . ?
O4 Ti3 Ti3 116.98(11) . 2_565 ?
O4 Ti3 Ti4 115.38(9) . . ?
O4 Ti3 O006 97.09(13) . . ?
O4 Ti3 O3 122.31(14) . 2_565 ?
O4 Ti3 O3 100.28(14) . . ?
O006 Ti3 Ti3 110.77(8) . 2_565 ?
O006 Ti3 Ti4 39.44(8) . . ?
O3 Ti3 Ti3 38.27(8) . 2_565 ?
O3 Ti3 Ti3 37.51(9) 2_565 2_565 ?
O3 Ti3 Ti4 109.60(8) . . ?
O3 Ti3 Ti4 33.83(9) 2_565 . ?
O3 Ti3 O006 149.03(12) . . ?
O3 Ti3 O006 73.27(12) 2_565 . ?
O3 Ti3 O3 75.78(13) . 2_565 ?
O6 Ti3 Ti3 113.81(11) . 2_565 ?
O6 Ti3 Ti4 112.18(10) . . ?
O6 Ti3 O4 118.31(13) . . ?
O6 Ti3 O006 95.58(14) . . ?
O6 Ti3 O3 119.19(14) . 2_565 ?
O6 Ti3 O3 98.42(14) . . ?
Ti1 Ti1 Ti2 70.52(3) 2_566 2_566 ?
O11 Ti1 Ti1 110.14(9) . 2_566 ?
O11 Ti1 Ti2 39.63(8) . 2_566 ?
O12 Ti1 Ti1 117.74(12) . 2_566 ?
O12 Ti1 Ti2 114.95(11) . 2_566 ?
O12 Ti1 O11 96.82(14) . . ?
O12 Ti1 O10 101.06(15) . . ?
O12 Ti1 O10 122.88(15) . 2_566 ?
O12 Ti1 O8 112.34(15) . . ?
O10 Ti1 Ti1 37.25(10) 2_566 2_566 ?
O10 Ti1 Ti1 37.97(9) . 2_566 ?
O10 Ti1 Ti2 108.49(9) . 2_566 ?
O10 Ti1 Ti2 33.27(10) 2_566 2_566 ?
O10 Ti1 O11 148.10(12) . . ?
O10 Ti1 O11 72.89(13) 2_566 . ?
O10 Ti1 O10 75.22(14) . 2_566 ?
O8 Ti1 Ti1 118.51(12) . 2_566 ?
O8 Ti1 Ti2 116.80(10) . 2_566 ?
O8 Ti1 O11 96.48(14) . . ?
O8 Ti1 O10 100.78(15) . . ?
O8 Ti1 O10 124.47(15) . 2_566 ?
O11 Ti2 Ti1 35.60(9) 2_566 2_566 ?
O7 Ti2 Ti1 110.35(10) . 2_566 ?
O7 Ti2 O11 93.73(13) . 2_566 ?
O7 Ti2 O10 120.54(15) . . ?
O7 Ti2 O13 111.09(17) . . ?
O7 Ti2 O9 101.82(16) . . ?
O10 Ti2 Ti1 32.99(9) . 2_566 ?
O10 Ti2 O11 68.58(12) . 2_566 ?
O13 Ti2 Ti1 110.62(11) . 2_566 ?
O13 Ti2 O11 89.33(14) . 2_566 ?
O13 Ti2 O10 124.21(16) . . ?
O13 Ti2 O9 101.52(15) . . ?
O9 Ti2 Ti1 120.84(11) . 2_566 ?
O9 Ti2 O11 156.18(14) . 2_566 ?
O9 Ti2 O10 87.90(14) . . ?
O006 Ti4 Ti3 36.35(8) . . ?
O5 Ti4 Ti3 122.49(10) 2_565 . ?
O5 Ti4 O006 158.84(13) 2_565 . ?
O5 Ti4 O3 88.93(13) 2_565 2_565 ?
O3 Ti4 Ti3 33.57(9) 2_565 . ?
O3 Ti4 O006 69.91(12) 2_565 . ?
O2 Ti4 Ti3 110.93(11) . . ?
O2 Ti4 O006 91.66(13) . . ?
O2 Ti4 O5 100.04(15) . 2_565 ?
O2 Ti4 O3 122.38(17) . 2_565 ?
O1 Ti4 Ti3 110.71(12) . . ?
O1 Ti4 O006 91.98(13) . . ?
O1 Ti4 O5 99.67(15) . 2_565 ?
O1 Ti4 O3 122.11(18) . 2_565 ?
O1 Ti4 O2 112.3(2) . . ?
C00J O4 Ti3 162.4(3) . . ?
Ti3 O006 Ti4 104.21(13) . . ?
C10 O006 Ti3 115.1(2) . . ?
C10 O006 Ti4 140.6(2) . . ?
C16 O5 Ti4 164.9(3) . 2_565 ?
Ti1 O11 Ti2 104.77(14) . 2_566 ?
C75 O11 Ti1 116.6(2) . . ?
C75 O11 Ti2 138.6(3) . 2_566 ?
Ti3 O3 Ti3 104.21(13) . 2_565 ?
Ti3 O3 Ti4 143.15(15) . 2_565 ?
Ti3 O3 Ti4 112.61(15) 2_565 2_565 ?
C25 O6 Ti3 167.0(3) . . ?
C4 O7 Ti2 154.6(3) . . ?
C44 O12 Ti1 165.1(3) . . ?
Ti1 O10 Ti1 104.78(14) . 2_566 ?
Ti1 O10 Ti2 141.48(16) . . ?
Ti1 O10 Ti2 113.74(16) 2_566 . ?
C86 O13 Ti2 143.9(4) . . ?
C62 O9 Ti2 168.6(3) . . ?
C70 O8 Ti1 167.3(3) . . ?
C1 O2 Ti4 149.3(5) . . ?
C81 O1 Ti4 141.6(4) . . ?
O4 C00J C00N 120.2(4) . . ?
O4 C00J C57 119.4(4) . . ?
C00N C00J C57 120.4(4) . . ?
O5 C16 C15 120.1(4) . . ?
O5 C16 C17 120.5(4) . . ?
C15 C16 C17 119.4(4) . . ?
O006 C10 C11 119.3(4) . . ?
O006 C10 C9 119.7(4) . . ?
C11 C10 C9 120.9(4) . . ?
C10 C11 C011 122.2(4) . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 C011 119.4(4) . . ?
C00J C00N C011 120.0(4) . . ?
C01C C00N C00J 118.7(4) . . ?
C01C C00N C011 121.0(4) . . ?
C00J C57 C58 120.3(4) . . ?
C56 C57 C00J 117.9(4) . . ?
C56 C57 C58 121.4(4) . . ?
C15 C14 H14 118.6 . . ?
C15 C14 C13 122.9(4) . . ?
C13 C14 H14 118.6 . . ?
C57 C56 H56 118.2 . . ?
C57 C56 C01A 123.7(4) . . ?
C01A C56 H56 118.2 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 C58 121.5(4) . . ?
C14 C15 C58 119.0(4) . . ?
C25 C24 C26 119.9(4) . . ?
C23 C24 C26 121.8(4) . . ?
C23 C24 C25 118.2(4) . . ?
C57 C58 C15 109.9(4) . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C15 C58 H58A 109.7 . . ?
C15 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C12 C00U C84 120.7(4) . . ?
C8 C00U C12 116.7(4) . . ?
C8 C00U C84 122.6(5) . . ?
O11 C75 C47 118.9(4) . . ?
O11 C75 C74 120.4(4) . . ?
C74 C75 C47 120.4(4) . . ?
C44 C45 C40 117.0(4) . . ?
C44 C45 C46 122.2(4) . . ?
C40 C45 C46 120.7(5) . . ?
C10 C9 C26 121.7(4) . . ?
C8 C9 C10 118.1(4) . . ?
C8 C9 C26 120.0(4) . . ?
C16 C17 C19 122.0(4) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 C19 118.5(4) . . ?
C11 C12 C00U 122.9(4) . . ?
C11 C12 H12 118.6 . . ?
C00U C12 H12 118.6 . . ?
C75 C47 C46 121.7(4) . . ?
C75 C47 C77 118.5(5) . . ?
C77 C47 C46 119.6(4) . . ?
C11 C011 C00N 110.3(3) . . ?
C11 C011 H01A 109.6 . . ?
C11 C011 H01B 109.6 . . ?
C00N C011 H01A 109.6 . . ?
C00N C011 H01B 109.6 . . ?
H01A C011 H01B 108.1 . . ?
C24 C26 H26A 109.0 . . ?
C24 C26 H26B 109.0 . . ?
C9 C26 C24 112.7(3) . . ?
C9 C26 H26A 109.0 . . ?
C9 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C00U C8 C9 123.2(5) . . ?
C00U C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C25 C20 C19 120.7(4) . . ?
C21 C20 C25 117.7(4) . . ?
C21 C20 C19 121.2(4) . . ?
C75 C74 C78 121.5(4) . . ?
C73 C74 C75 118.5(5) . . ?
C73 C74 C78 119.9(5) . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C13 123.7(5) . . ?
C13 C18 H18 118.2 . . ?
O12 C44 C45 119.5(4) . . ?
O12 C44 C43 118.4(4) . . ?
C43 C44 C45 122.1(4) . . ?
C14 C13 C50 122.8(5) . . ?
C18 C13 C14 115.6(4) . . ?
C18 C13 C50 121.6(5) . . ?
O6 C25 C24 120.0(4) . . ?
O6 C25 C20 118.6(4) . . ?
C24 C25 C20 121.4(4) . . ?
C56 C01A C54 120.7(4) . . ?
C01C C01A C56 115.8(4) . . ?
C01C C01A C54 123.5(4) . . ?
C45 C40 H40 118.2 . . ?
C41 C40 C45 123.6(5) . . ?
C41 C40 H40 118.2 . . ?
C00N C01C C01A 123.3(4) . . ?
C00N C01C H01C 118.4 . . ?
C01A C01C H01C 118.4 . . ?
O9 C62 C60 119.6(5) . . ?
O9 C62 C63 120.7(5) . . ?
C60 C62 C63 119.7(4) . . ?
C45 C46 C47 111.3(4) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.8(4) . . ?
C22 C21 H21 118.6 . . ?
C24 C23 H23 118.5 . . ?
C24 C23 C22 123.0(5) . . ?
C22 C23 H23 118.5 . . ?
C73 C72 C029 120.5(5) . . ?
C77 C72 C73 118.1(5) . . ?
C77 C72 C029 121.2(5) . . ?
C74 C78 H78A 109.2 . . ?
C74 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C67 C78 C74 112.3(4) . . ?
C67 C78 H78A 109.2 . . ?
C67 C78 H78B 109.2 . . ?
C17 C19 H19A 109.9 . . ?
C17 C19 H19B 109.9 . . ?
C20 C19 C17 109.0(4) . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C70 C67 C78 121.5(5) . . ?
C70 C67 C36 118.1(5) . . ?
C36 C67 C78 120.5(5) . . ?
C21 C22 C27 120.6(4) . . ?
C23 C22 C21 116.6(5) . . ?
C23 C22 C27 122.8(5) . . ?
C62 C60 C59 121.8(4) . . ?
C61 C60 C62 118.8(5) . . ?
C61 C60 C59 119.3(5) . . ?
C60 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C60 C59 C43 111.6(4) . . ?
H59A C59 H59B 108.0 . . ?
C43 C59 H59A 109.3 . . ?
C43 C59 H59B 109.3 . . ?
C74 C73 H73 118.9 . . ?
C72 C73 C74 122.2(5) . . ?
C72 C73 H73 118.9 . . ?
C36 C35 C48 121.4(5) . . ?
C71 C35 C36 116.2(5) . . ?
C71 C35 C48 122.3(5) . . ?
C62 C63 C79 121.6(4) . . ?
C65 C63 C62 118.1(5) . . ?
C65 C63 C79 119.6(5) . . ?
O8 C70 C67 119.3(4) . . ?
O8 C70 C66 119.3(4) . . ?
C67 C70 C66 121.4(5) . . ?
C67 C36 C35 123.1(5) . . ?
C67 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C70 C66 C79 120.8(5) . . ?
C71 C66 C70 118.0(5) . . ?
C71 C66 C79 121.1(4) . . ?
C35 C71 C66 123.2(5) . . ?
C35 C71 H71 118.4 . . ?
C66 C71 H71 118.4 . . ?
C63 C79 H79A 109.8 . . ?
C63 C79 H79B 109.8 . . ?
C66 C79 C63 109.5(4) . . ?
C66 C79 H79A 109.8 . . ?
C66 C79 H79B 109.8 . . ?
H79A C79 H79B 108.2 . . ?
C01A C54 C55 107.6(4) . . ?
C53 C54 C01A 110.7(5) . . ?
C53 C54 C55 107.9(4) . . ?
C02J C54 C01A 112.5(4) . . ?
C02J C54 C53 108.9(5) . . ?
C02J C54 C55 109.1(5) . . ?
C47 C77 H77 118.9 . . ?
C72 C77 C47 122.2(5) . . ?
C72 C77 H77 118.9 . . ?
C85 C84 C00U 111.3(5) . . ?
C85 C84 C7 105.4(5) . . ?
C7 C84 C00U 110.1(5) . . ?
C83 C84 C00U 108.6(4) . . ?
C83 C84 C85 112.4(7) . . ?
C83 C84 C7 109.0(7) . . ?
C40 C41 C42 117.0(5) . . ?
C40 C41 C02C 122.3(5) . . ?
C42 C41 C02C 120.7(5) . . ?
C44 C43 C59 121.2(4) . . ?
C42 C43 C44 117.6(5) . . ?
C42 C43 C59 121.2(4) . . ?
C22 C27 C29 108.2(5) . . ?
C22 C27 C28 111.2(5) . . ?
C30 C27 C22 111.7(4) . . ?
C30 C27 C29 108.6(5) . . ?
C30 C27 C28 109.6(5) . . ?
C28 C27 C29 107.5(5) . . ?
O7 C4 H4 108.5 . . ?
O7 C4 C6 109.3(5) . . ?
O7 C4 C5 111.2(4) . . ?
C6 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C5 C4 C6 110.9(5) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.6(5) . . ?
C43 C42 H42 118.7 . . ?
C60 C61 H61 118.8 . . ?
C68 C61 C60 122.4(5) . . ?
C68 C61 H61 118.8 . . ?
C61 C68 C65 116.8(5) . . ?
C61 C68 C76 123.4(6) . . ?
C65 C68 C76 119.7(6) . . ?
C13 C50 C49 107.8(6) . . ?
C52 C50 C13 111.7(4) . . ?
C52 C50 C49 105.9(7) . . ?
C51 C50 C13 112.3(5) . . ?
C51 C50 C52 109.5(7) . . ?
C51 C50 C49 109.4(7) . . ?
C63 C65 C68 123.5(6) . . ?
C63 C65 H65 118.3 . . ?
C68 C65 H65 118.3 . . ?
C35 C48 C34 112.6(5) . . ?
C35 C48 C31 108.5(5) . . ?
C33 C48 C35 110.7(5) . . ?
C33 C48 C34 109.3(5) . . ?
C33 C48 C31 108.5(6) . . ?
C34 C48 C31 107.0(6) . . ?
C72 C029 C38A 107.0(10) . . ?
C37 C029 C72 108.8(7) . . ?
C37 C029 C39 105.6(11) . . ?
C39 C029 C72 107.4(6) . . ?
C38 C029 C72 113.7(7) . . ?
C38 C029 C37 108.0(10) . . ?
C38 C029 C39 112.9(10) . . ?
C39A C029 C72 109.1(9) . . ?
C39A C029 C38A 107.9(17) . . ?
C37A C029 C72 114.7(11) . . ?
C37A C029 C39A 111.1(17) . . ?
C37A C029 C38A 107(2) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C41 C02C C02X 104.9(5) . . ?
C02Q C02C C41 114.4(5) . . ?
C02Q C02C C02V 117.2(7) . . ?
C02Q C02C C02X 104.5(6) . . ?
C02V C02C C41 108.2(5) . . ?
C02V C02C C02X 106.7(5) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O13 C86 H86 108.1 . . ?
O13 C86 C87 110.4(5) . . ?
O13 C86 C88 111.2(5) . . ?
C87 C86 H86 108.1 . . ?
C87 C86 C88 110.8(6) . . ?
C88 C86 H86 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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 . . ?
C64 C76 C68 109.4(6) . . ?
C32 C76 C68 112.5(6) . . ?
C32 C76 C64 105.4(6) . . ?
C32 C76 C69 111.8(7) . . ?
C69 C76 C68 109.9(5) . . ?
C69 C76 C64 107.6(7) . . ?
C54 C02J H02A 109.5 . . ?
C54 C02J H02B 109.5 . . ?
C54 C02J H02C 109.5 . . ?
H02A C02J H02B 109.5 . . ?
H02A C02J H02C 109.5 . . ?
H02B C02J H02C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O1 C81 H81 107.1 . . ?
O1 C81 H81A 112.2 . . ?
O1 C81 C80 108.0(7) . . ?
O1 C81 C82 113.3(7) . . ?
O1 C81 C82A 90.0(10) . . ?
C80 C81 H81 107.1 . . ?
C80 C81 C82 114.0(9) . . ?
C82 C81 H81 107.1 . . ?
C80A C81 O1 128.8(14) . . ?
C80A C81 H81A 112.2 . . ?
C80A C81 C82A 96.1(19) . . ?
C82A C81 H81A 112.2 . . ?
C48 C33 H33A 109.5 . . ?
C48 C33 H33B 109.5 . . ?
C48 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C48 C34 H34A 109.5 . . ?
C48 C34 H34B 109.5 . . ?
C48 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C48 C31 H31A 109.5 . . ?
C48 C31 H31B 109.5 . . ?
C48 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C02C C02Q H02D 109.5 . . ?
C02C C02Q H02E 109.5 . . ?
C02C C02Q H02F 109.5 . . ?
H02D C02Q H02E 109.5 . . ?
H02D C02Q H02F 109.5 . . ?
H02E C02Q H02F 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C84 C7 H7A 109.5 . . ?
C84 C7 H7B 109.5 . . ?
C84 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C02C C02V H02G 109.5 . . ?
C02C C02V H02H 109.5 . . ?
C02C C02V H02I 109.5 . . ?
H02G C02V H02H 109.5 . . ?
H02G C02V H02I 109.5 . . ?
H02H C02V H02I 109.5 . . ?
C76 C64 H64A 109.5 . . ?
C76 C64 H64B 109.5 . . ?
C76 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C02C C02X H02J 109.5 . . ?
C02C C02X H02K 109.5 . . ?
C02C C02X H02L 109.5 . . ?
H02J C02X H02K 109.5 . . ?
H02J C02X H02L 109.5 . . ?
H02K C02X H02L 109.5 . . ?
C76 C32 H32A 109.5 . . ?
C76 C32 H32B 109.5 . . ?
C76 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C76 C69 H69A 109.5 . . ?
C76 C69 H69B 109.5 . . ?
C76 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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 . . ?
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 . . ?
C029 C37 H37A 109.5 . . ?
C029 C37 H37B 109.5 . . ?
C029 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C029 C39 H39A 109.5 . . ?
C029 C39 H39B 109.5 . . ?
C029 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C029 C38 H38A 109.5 . . ?
C029 C38 H38B 109.5 . . ?
C029 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C029 C39A H39D 109.5 . . ?
C029 C39A H39E 109.5 . . ?
C029 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C029 C38A H38D 109.5 . . ?
C029 C38A H38E 109.5 . . ?
C029 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C029 C37A H37D 109.5 . . ?
C029 C37A H37E 109.5 . . ?
C029 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
O2 C1 H1A 87.7 . . ?
O2 C1 H1B 104.7 . . ?
O2 C1 C2 114.5(6) . . ?
O2 C1 C3A 107.8(12) . . ?
C2 C1 H1A 88.0 . . ?
C2 C1 H1B 104.9 . . ?
C2 C1 C3A 117.7(13) . . ?
C3 C1 O2 123.6(9) . . ?
C3 C1 H1A 87.8 . . ?
C3 C1 C2 121.4(8) . . ?
C3A C1 H1B 106.0 . . ?
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 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C80A H80D 109.5 . . ?
C81 C80A H80E 109.5 . . ?
C81 C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C81 C82A H82D 109.5 . . ?
C81 C82A H82E 109.5 . . ?
C81 C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 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
Ti3 Ti3 O4 C00J -155.3(8) 2_565 . . . ?
Ti3 Ti3 O6 C25 141.1(12) 2_565 . . . ?
Ti3 Ti4 O2 C1 -164.2(12) . . . . ?
Ti3 Ti4 O1 C81 162.6(7) . . . . ?
Ti3 O4 C00J C00N 45.7(11) . . . . ?
Ti3 O4 C00J C57 -133.2(7) . . . . ?
Ti3 O006 C10 C11 -87.3(4) . . . . ?
Ti3 O006 C10 C9 87.8(4) . . . . ?
Ti3 O6 C25 C24 -30.4(14) . . . . ?
Ti3 O6 C25 C20 149.0(10) . . . . ?
Ti1 Ti1 O12 C44 -130.6(12) 2_566 . . . ?
Ti1 Ti1 O8 C70 132.4(13) 2_566 . . . ?
Ti1 Ti2 O7 C4 138.4(7) 2_566 . . . ?
Ti1 Ti2 O13 C86 140.0(6) 2_566 . . . ?
Ti1 Ti2 O9 C62 -29.3(18) 2_566 . . . ?
Ti1 O11 C75 C47 -87.9(4) . . . . ?
Ti1 O11 C75 C74 85.7(5) . . . . ?
Ti1 O12 C44 C45 24.9(15) . . . . ?
Ti1 O12 C44 C43 -156.9(10) . . . . ?
Ti1 O8 C70 C67 -21.7(16) . . . . ?
Ti1 O8 C70 C66 159.6(11) . . . . ?
Ti2 Ti1 O12 C44 -50.4(12) 2_566 . . . ?
Ti2 Ti1 O8 C70 51.1(13) 2_566 . . . ?
Ti2 O11 C75 C47 88.8(5) 2_566 . . . ?
Ti2 O11 C75 C74 -97.6(5) 2_566 . . . ?
Ti2 O7 C4 C6 151.8(6) . . . . ?
Ti2 O7 C4 C5 29.1(10) . . . . ?
Ti2 O13 C86 C87 -147.0(5) . . . . ?
Ti2 O13 C86 C88 -23.6(9) . . . . ?
Ti2 O9 C62 C60 114.8(17) . . . . ?
Ti2 O9 C62 C63 -64.3(19) . . . . ?
Ti4 Ti3 O4 C00J -74.2(9) . . . . ?
Ti4 Ti3 O6 C25 62.5(12) . . . . ?
Ti4 O006 C10 C11 95.2(5) . . . . ?
Ti4 O006 C10 C9 -89.6(5) . . . . ?
Ti4 O5 C16 C15 106.6(12) 2_565 . . . ?
Ti4 O5 C16 C17 -71.1(13) 2_565 . . . ?
Ti4 O2 C1 C2 -178.1(8) . . . . ?
Ti4 O2 C1 C3 9(2) . . . . ?
Ti4 O2 C1 C3A -45.1(18) . . . . ?
Ti4 O1 C81 C80 -154.7(8) . . . . ?
Ti4 O1 C81 C82 78.0(10) . . . . ?
Ti4 O1 C81 C80A -122(2) . . . . ?
Ti4 O1 C81 C82A 140.4(14) . . . . ?
O4 Ti3 O6 C25 -75.7(12) . . . . ?
O4 C00J C00N C011 -0.3(6) . . . . ?
O4 C00J C00N C01C -175.3(4) . . . . ?
O4 C00J C57 C56 176.2(4) . . . . ?
O4 C00J C57 C58 2.6(6) . . . . ?
O006 Ti3 O4 C00J -37.6(9) . . . . ?
O006 Ti3 O6 C25 25.4(12) . . . . ?
O006 Ti4 O2 C1 164.2(12) . . . . ?
O006 Ti4 O1 C81 -165.4(7) . . . . ?
O006 C10 C11 C12 176.9(3) . . . . ?
O006 C10 C11 C011 2.2(6) . . . . ?
O006 C10 C9 C26 -1.3(6) . . . . ?
O006 C10 C9 C8 -176.8(3) . . . . ?
O5 Ti4 O2 C1 -33.5(12) 2_565 . . . ?
O5 Ti4 O1 C81 32.3(7) 2_565 . . . ?
O5 C16 C15 C14 174.8(4) . . . . ?
O5 C16 C15 C58 -12.2(6) . . . . ?
O5 C16 C17 C18 -173.7(4) . . . . ?
O5 C16 C17 C19 15.7(6) . . . . ?
O11 Ti1 O12 C44 -13.5(12) . . . . ?
O11 Ti1 O8 C70 15.3(13) . . . . ?
O11 Ti2 O7 C4 170.7(8) 2_566 . . . ?
O11 Ti2 O13 C86 110.8(6) 2_566 . . . ?
O11 Ti2 O9 C62 -36.4(19) 2_566 . . . ?
O11 C75 C47 C46 1.9(6) . . . . ?
O11 C75 C47 C77 177.2(4) . . . . ?
O11 C75 C74 C78 0.4(7) . . . . ?
O11 C75 C74 C73 -176.4(4) . . . . ?
O3 Ti3 O4 C00J -112.2(8) 2_565 . . . ?
O3 Ti3 O4 C00J 168.2(8) . . . . ?
O3 Ti3 O6 C25 177.7(12) . . . . ?
O3 Ti3 O6 C25 99.3(12) 2_565 . . . ?
O3 Ti4 O2 C1 -128.6(12) 2_565 . . . ?
O3 Ti4 O1 C81 127.1(7) 2_565 . . . ?
O6 Ti3 O4 C00J 62.7(9) . . . . ?
O7 Ti2 O13 C86 17.0(6) . . . . ?
O7 Ti2 O9 C62 93.3(18) . . . . ?
O12 Ti1 O8 C70 -84.9(13) . . . . ?
O12 C44 C43 C59 2.0(7) . . . . ?
O12 C44 C43 C42 -179.7(4) . . . . ?
O10 Ti1 O12 C44 -87.5(12) 2_566 . . . ?
O10 Ti1 O12 C44 -167.0(12) . . . . ?
O10 Ti1 O8 C70 88.9(13) 2_566 . . . ?
O10 Ti1 O8 C70 168.3(13) . . . . ?
O10 Ti2 O7 C4 103.5(8) . . . . ?
O10 Ti2 O13 C86 174.1(5) . . . . ?
O10 Ti2 O9 C62 -27.5(18) . . . . ?
O13 Ti2 O7 C4 -98.6(8) . . . . ?
O13 Ti2 O9 C62 -152.0(17) . . . . ?
O9 Ti2 O7 C4 8.9(8) . . . . ?
O9 Ti2 O13 C86 -90.6(6) . . . . ?
O9 C62 C60 C59 -11.8(7) . . . . ?
O9 C62 C60 C61 172.8(4) . . . . ?
O9 C62 C63 C79 17.2(7) . . . . ?
O9 C62 C63 C65 -172.1(4) . . . . ?
O8 Ti1 O12 C44 86.4(12) . . . . ?
O8 C70 C66 C71 -179.3(4) . . . . ?
O8 C70 C66 C79 -3.2(7) . . . . ?
O2 Ti4 O1 C81 -72.8(7) . . . . ?
O1 Ti4 O2 C1 71.4(12) . . . . ?
C00J C00N C011 C11 -76.1(5) . . . . ?
C00J C00N C01C C01A -0.8(7) . . . . ?
C00J C57 C56 C01A -1.0(7) . . . . ?
C00J C57 C58 C15 72.9(5) . . . . ?
C16 C15 C58 C57 -122.2(4) . . . . ?
C16 C17 C18 C13 -3.8(7) . . . . ?
C16 C17 C19 C20 121.5(5) . . . . ?
C10 C11 C12 C00U -1.3(6) . . . . ?
C10 C11 C011 C00N 106.5(4) . . . . ?
C10 C9 C26 C24 -105.7(5) . . . . ?
C10 C9 C8 C00U 1.2(6) . . . . ?
C11 C10 C9 C26 173.8(4) . . . . ?
C11 C10 C9 C8 -1.7(6) . . . . ?
C00N C00J C57 C56 -2.7(7) . . . . ?
C00N C00J C57 C58 -176.4(4) . . . . ?
C57 C00J C00N C011 178.7(4) . . . . ?
C57 C00J C00N C01C 3.6(7) . . . . ?
C57 C56 C01A C01C 3.6(7) . . . . ?
C57 C56 C01A C54 -173.8(5) . . . . ?
C14 C15 C58 C57 50.8(5) . . . . ?
C14 C13 C50 C52 -144.5(6) . . . . ?
C14 C13 C50 C51 -21.0(9) . . . . ?
C14 C13 C50 C49 99.5(8) . . . . ?
C56 C57 C58 C15 -100.5(5) . . . . ?
C56 C01A C01C C00N -2.6(7) . . . . ?
C56 C01A C54 C53 -55.7(6) . . . . ?
C56 C01A C54 C55 62.1(7) . . . . ?
C56 C01A C54 C02J -177.7(5) . . . . ?
C15 C16 C17 C18 8.6(6) . . . . ?
C15 C16 C17 C19 -162.0(4) . . . . ?
C15 C14 C13 C18 3.3(7) . . . . ?
C15 C14 C13 C50 -179.9(5) . . . . ?
C24 C23 C22 C21 3.9(7) . . . . ?
C24 C23 C22 C27 -177.1(5) . . . . ?
C58 C57 C56 C01A 172.6(4) . . . . ?
C75 C47 C46 C45 104.8(5) . . . . ?
C75 C47 C77 C72 -2.5(7) . . . . ?
C75 C74 C78 C67 -105.4(5) . . . . ?
C75 C74 C73 C72 1.1(7) . . . . ?
C45 C44 C43 C59 -179.8(5) . . . . ?
C45 C44 C43 C42 -1.5(7) . . . . ?
C45 C40 C41 C42 -0.3(7) . . . . ?
C45 C40 C41 C02C -180.0(5) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C9 C10 C11 C011 -172.9(4) . . . . ?
C17 C16 C15 C14 -7.5(6) . . . . ?
C17 C16 C15 C58 165.5(4) . . . . ?
C17 C18 C13 C14 -2.1(7) . . . . ?
C17 C18 C13 C50 -179.0(5) . . . . ?
C12 C11 C011 C00N -68.1(5) . . . . ?
C12 C00U C8 C9 -0.7(6) . . . . ?
C12 C00U C84 C85 32.5(7) . . . . ?
C12 C00U C84 C7 148.9(5) . . . . ?
C12 C00U C84 C83 -91.8(7) . . . . ?
C47 C75 C74 C78 173.9(4) . . . . ?
C47 C75 C74 C73 -2.9(7) . . . . ?
C011 C11 C12 C00U 173.5(4) . . . . ?
C011 C00N C01C C01A -175.9(4) . . . . ?
C26 C24 C25 O6 -2.2(6) . . . . ?
C26 C24 C25 C20 178.4(4) . . . . ?
C26 C24 C23 C22 177.7(4) . . . . ?
C26 C9 C8 C00U -174.4(4) . . . . ?
C8 C00U C12 C11 0.8(6) . . . . ?
C8 C00U C84 C85 -148.4(6) . . . . ?
C8 C00U C84 C7 -31.9(7) . . . . ?
C8 C00U C84 C83 87.3(7) . . . . ?
C8 C9 C26 C24 69.7(6) . . . . ?
C20 C21 C22 C23 -5.3(7) . . . . ?
C20 C21 C22 C27 175.7(5) . . . . ?
C74 C75 C47 C46 -171.7(4) . . . . ?
C74 C75 C47 C77 3.6(7) . . . . ?
C74 C78 C67 C70 73.1(6) . . . . ?
C74 C78 C67 C36 -107.9(5) . . . . ?
C18 C17 C19 C20 -49.1(5) . . . . ?
C18 C13 C50 C52 32.2(8) . . . . ?
C18 C13 C50 C51 155.7(7) . . . . ?
C18 C13 C50 C49 -83.8(7) . . . . ?
C44 C45 C40 C41 -1.7(7) . . . . ?
C44 C45 C46 C47 -71.2(6) . . . . ?
C44 C43 C42 C41 -0.5(8) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C13 C14 C15 C58 -171.7(4) . . . . ?
C25 C24 C26 C9 74.2(6) . . . . ?
C25 C24 C23 C22 1.0(7) . . . . ?
C25 C20 C21 C22 1.7(7) . . . . ?
C25 C20 C19 C17 -72.1(5) . . . . ?
C40 C45 C44 O12 -179.3(4) . . . . ?
C40 C45 C44 C43 2.6(7) . . . . ?
C40 C45 C46 C47 105.5(5) . . . . ?
C40 C41 C42 C43 1.4(8) . . . . ?
C40 C41 C02C C02Q -9.8(9) . . . . ?
C40 C41 C02C C02V 122.8(6) . . . . ?
C40 C41 C02C C02X -123.6(6) . . . . ?
C01C C00N C011 C11 98.8(5) . . . . ?
C01C C01A C54 C53 127.3(5) . . . . ?
C01C C01A C54 C55 -115.0(5) . . . . ?
C01C C01A C54 C02J 5.2(8) . . . . ?
C62 C60 C59 C43 -118.8(5) . . . . ?
C62 C60 C61 C68 1.1(8) . . . . ?
C62 C63 C79 C66 117.6(5) . . . . ?
C62 C63 C65 C68 -2.6(8) . . . . ?
C46 C45 C44 O12 -2.5(7) . . . . ?
C46 C45 C44 C43 179.4(4) . . . . ?
C46 C45 C40 C41 -178.5(5) . . . . ?
C46 C47 C77 C72 172.9(4) . . . . ?
C21 C20 C25 O6 -175.8(4) . . . . ?
C21 C20 C25 C24 3.6(6) . . . . ?
C21 C20 C19 C17 100.2(5) . . . . ?
C21 C22 C27 C30 -156.6(5) . . . . ?
C21 C22 C27 C29 84.0(6) . . . . ?
C21 C22 C27 C28 -33.8(7) . . . . ?
C23 C24 C26 C9 -102.4(5) . . . . ?
C23 C24 C25 O6 174.5(4) . . . . ?
C23 C24 C25 C20 -4.9(7) . . . . ?
C23 C22 C27 C30 24.5(7) . . . . ?
C23 C22 C27 C29 -95.0(6) . . . . ?
C23 C22 C27 C28 147.2(5) . . . . ?
C78 C74 C73 C72 -175.7(4) . . . . ?
C78 C67 C70 O8 -2.3(7) . . . . ?
C78 C67 C70 C66 176.5(4) . . . . ?
C78 C67 C36 C35 -177.7(4) . . . . ?
C19 C17 C18 C13 167.2(4) . . . . ?
C19 C20 C25 O6 -3.2(6) . . . . ?
C19 C20 C25 C24 176.2(4) . . . . ?
C19 C20 C21 C22 -170.9(4) . . . . ?
C67 C70 C66 C71 2.0(7) . . . . ?
C67 C70 C66 C79 178.1(4) . . . . ?
C60 C62 C63 C79 -161.9(5) . . . . ?
C60 C62 C63 C65 8.8(7) . . . . ?
C60 C59 C43 C44 70.0(6) . . . . ?
C60 C59 C43 C42 -108.2(5) . . . . ?
C60 C61 C68 C65 5.0(8) . . . . ?
C60 C61 C68 C76 -179.1(5) . . . . ?
C59 C60 C61 C68 -174.5(5) . . . . ?
C59 C43 C42 C41 177.7(5) . . . . ?
C73 C74 C78 C67 71.3(6) . . . . ?
C73 C72 C77 C47 0.7(8) . . . . ?
C73 C72 C029 C37 52.3(11) . . . . ?
C73 C72 C029 C39 -61.6(10) . . . . ?
C73 C72 C029 C38 172.7(11) . . . . ?
C73 C72 C029 C39A -118.7(14) . . . . ?
C73 C72 C029 C38A 124.9(17) . . . . ?
C73 C72 C029 C37A 7(2) . . . . ?
C63 C62 C60 C59 167.3(4) . . . . ?
C63 C62 C60 C61 -8.1(7) . . . . ?
C70 C67 C36 C35 1.3(7) . . . . ?
C70 C66 C71 C35 -0.2(8) . . . . ?
C70 C66 C79 C63 -72.1(6) . . . . ?
C36 C67 C70 O8 178.7(4) . . . . ?
C36 C67 C70 C66 -2.6(7) . . . . ?
C36 C35 C71 C66 -1.0(7) . . . . ?
C36 C35 C48 C33 43.9(7) . . . . ?
C36 C35 C48 C34 166.6(5) . . . . ?
C36 C35 C48 C31 -75.2(7) . . . . ?
C71 C35 C36 C67 0.4(7) . . . . ?
C71 C35 C48 C33 -140.1(6) . . . . ?
C71 C35 C48 C34 -17.4(8) . . . . ?
C71 C35 C48 C31 100.9(7) . . . . ?
C71 C66 C79 C63 103.9(6) . . . . ?
C79 C63 C65 C68 168.3(5) . . . . ?
C79 C66 C71 C35 -176.2(5) . . . . ?
C54 C01A C01C C00N 174.6(5) . . . . ?
C77 C47 C46 C45 -70.4(6) . . . . ?
C77 C72 C73 C74 0.0(8) . . . . ?
C77 C72 C029 C37 -131.5(10) . . . . ?
C77 C72 C029 C39 114.7(9) . . . . ?
C77 C72 C029 C38 -11.0(12) . . . . ?
C77 C72 C029 C39A 57.6(15) . . . . ?
C77 C72 C029 C38A -58.8(17) . . . . ?
C77 C72 C029 C37A -177(2) . . . . ?
C84 C00U C12 C11 179.9(4) . . . . ?
C84 C00U C8 C9 -179.9(4) . . . . ?
C42 C41 C02C C02Q 170.5(7) . . . . ?
C42 C41 C02C C02V -56.9(7) . . . . ?
C42 C41 C02C C02X 56.7(7) . . . . ?
C61 C60 C59 C43 56.6(6) . . . . ?
C61 C68 C65 C63 -4.2(8) . . . . ?
C61 C68 C76 C64 123.7(7) . . . . ?
C61 C68 C76 C32 7.0(9) . . . . ?
C61 C68 C76 C69 -118.3(8) . . . . ?
C65 C63 C79 C66 -52.9(6) . . . . ?
C65 C68 C76 C64 -60.5(7) . . . . ?
C65 C68 C76 C32 -177.2(6) . . . . ?
C65 C68 C76 C69 57.5(9) . . . . ?
C48 C35 C36 C67 176.6(5) . . . . ?
C48 C35 C71 C66 -177.2(5) . . . . ?
C029 C72 C73 C74 176.4(5) . . . . ?
C029 C72 C77 C47 -175.7(5) . . . . ?
C02C C41 C42 C43 -178.9(5) . . . . ?
C76 C68 C65 C63 179.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.184
_oxdiff_exptl_absorpt_empirical_full_min 0.490
####################################################################### 
# 
# 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_Ti12L6-1
_database_code_depnum_ccdc_archive 'CCDC 2101668'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-06-24
_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         
'C342 H414 N6 O60 Ti12, 2.667(C6 H9 N3), 2[C2H3N], 4[C2H3N]'
_chemical_formula_sum            'C370 H456 N20 O60 Ti12'
_chemical_formula_weight         6718.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONTi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.1580(13)
_cell_length_b                   33.1580(13)
_cell_length_c                   31.9101(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     30383(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    10989
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5170
_cell_measurement_theta_min      2.2600
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.26a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             10284
_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  0.0702
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37423
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  28.00   0.50  150.00    --   14.02 -53.00-105.00  172
  2  ω     17.00  43.00   0.50  150.00    --   14.02-125.00   5.00   52
  3  ω    -69.00 -31.50   0.50  150.00    --  -14.41 -69.00-156.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0002104000
_diffrn_orient_matrix_UB_12      -0.0177635000
_diffrn_orient_matrix_UB_13      0.0125655000
_diffrn_orient_matrix_UB_21      0.0196144000
_diffrn_orient_matrix_UB_22      0.0023441000
_diffrn_orient_matrix_UB_23      -0.0110379000
_diffrn_orient_matrix_UB_31      0.0150254000
_diffrn_orient_matrix_UB_32      0.0170186000
_diffrn_orient_matrix_UB_33      0.0146281000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7609
_reflns_number_total             13149
_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       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.26a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.26a (Rigaku OD, 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  (Sheldrick, 2015)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         13149
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1240P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2075
_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
 C9A-C8
 1.45 with sigma of 0.01
 C56-C53
 1.45 with sigma of 0.01
3. Rigid bond restraints
 C56A, C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C20 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C20 \\sim C22: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C20 \\sim C23: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C55) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C54A) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
 Sof(H8B)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(2)
 Sof(H8A)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(2)
 Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(3)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(3)
 Fixed Sof: H60A(0.33333) H60B(0.33333) H60C(0.33333)
6.a Riding coordinates:
 C33A(H33D,H33E,H33F), C56A(H56D,H56E,H56F)
6.b Ternary CH refined with riding coordinates:
 C11(H11), C8(H8A), C8(H8B)
6.c Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C24(H24A,H24B), C46(H46A,H46B), C018(H01A,H01B)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C6(H6), C28(H28), C26(H26), C37(H37), C39(H39), C16(H16),
 C18(H18), C48(H48), C50(H50)
6.e Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C12(H12A,H12B,H12C), C43(H43A,H43B,
 H43C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C33(H33A,H33B,H33C), C5A(H5AA,H5AB,H5AC), C34A(H34D,H34E,H34F), C9(H9A,H9B,
 H9C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C55A(H55D,
 H55E,H55F), C54A(H54D,H54E,H54F), C9A(H9AA,H9AB,H9AC), C57(H57A,H57B,H57C),
 C60(H60A,H60B,H60C)
;
_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 0.55180(2) 0.74658(2) 0.61623(2) 0.04811(18) Uani 1 1 d . . . . .
Ti2 Ti 0.49010(2) 0.72479(2) 0.51276(2) 0.05365(19) Uani 1 1 d . . . . .
O5 O 0.55062(6) 0.73791(7) 0.55531(6) 0.0508(5) Uani 1 1 d . . . . .
O4 O 0.51195(7) 0.78028(8) 0.60798(7) 0.0591(6) Uani 1 1 d . . . . .
O3 O 0.47470(8) 0.76674(8) 0.54692(7) 0.0605(6) Uani 1 1 d . . . . .
O1 O 0.32367(7) 0.77079(8) 0.55649(7) 0.0588(5) Uani 1 1 d . . . . .
O8 O 0.49766(8) 0.67714(8) 0.49290(8) 0.0634(6) Uani 1 1 d . . . . .
O2 O 0.31540(7) 0.80345(7) 0.61451(7) 0.0557(5) Uani 1 1 d . . . . .
O7 O 0.59856(7) 0.80331(7) 0.62677(8) 0.0651(6) Uani 1 1 d . . . . .
O6 O 0.58015(8) 0.71575(8) 0.63190(8) 0.0645(6) Uani 1 1 d . . . . .
O10 O 0.44479(8) 0.71475(8) 0.47379(7) 0.0671(6) Uani 1 1 d . . . . .
N1 N 0.44944(8) 0.85281(8) 0.65149(8) 0.0511(6) Uani 1 1 d . . . . .
O9 O 0.53483(8) 0.77196(9) 0.48445(8) 0.0750(7) Uani 1 1 d . . . . .
C7 C 0.48375(10) 0.78289(10) 0.58344(11) 0.0509(7) Uani 1 1 d . . . . .
C5 C 0.45715(10) 0.80476(10) 0.59950(10) 0.0495(7) Uani 1 1 d . . . . .
C4 C 0.41326(10) 0.79197(10) 0.58362(10) 0.0495(7) Uani 1 1 d . . . . .
H4 H 0.4013 0.7720 0.5600 0.059 Uiso 1 1 calc R U . . .
C1 C 0.40707(10) 0.83955(10) 0.63599(10) 0.0490(7) Uani 1 1 d . . . . .
H1 H 0.3895 0.8519 0.6485 0.059 Uiso 1 1 calc R U . . .
C6 C 0.47382(10) 0.83597(9) 0.63282(10) 0.0490(7) Uani 1 1 d . . . . .
H6 H 0.5043 0.8458 0.6428 0.059 Uiso 1 1 calc R U . . .
C2 C 0.38729(10) 0.80884(10) 0.60278(10) 0.0506(7) Uani 1 1 d . . . . .
C35 C 0.54217(11) 0.64473(11) 0.54957(11) 0.0602(8) Uani 1 1 d . . . . .
H35A H 0.5559 0.6258 0.5592 0.072 Uiso 1 1 calc R U . . .
H35B H 0.5311 0.6536 0.5748 0.072 Uiso 1 1 calc R U . . .
C3 C 0.33836(10) 0.79315(10) 0.58986(11) 0.0515(7) Uani 1 1 d . . . . .
C30 C 0.58458(10) 0.73317(11) 0.53377(11) 0.0573(8) Uani 1 1 d . . . . .
C36 C 0.49953(11) 0.61334(11) 0.52279(12) 0.0632(9) Uani 1 1 d . . . . .
C29 C 0.58141(11) 0.68952(11) 0.53019(11) 0.0611(8) Uani 1 1 d . . . . .
C41 C 0.47767(12) 0.63047(12) 0.49780(12) 0.0654(9) Uani 1 1 d . . . . .
C25 C 0.62111(11) 0.77204(12) 0.51382(12) 0.0653(9) Uani 1 1 d . . . . .
C28 C 0.61680(12) 0.68626(13) 0.50987(13) 0.0719(10) Uani 1 1 d . . . . .
H28 H 0.6145 0.6566 0.5077 0.086 Uiso 1 1 calc R U . . .
C26 C 0.65587(13) 0.76677(14) 0.49470(14) 0.0813(11) Uani 1 1 d . . . . .
H26 H 0.6814 0.7934 0.4824 0.098 Uiso 1 1 calc R U . . .
C27 C 0.65536(13) 0.72451(15) 0.49259(14) 0.0805(11) Uani 1 1 d . . . . .
C14 C 0.56416(14) 0.80461(14) 0.45838(14) 0.0777(11) Uani 1 1 d . . . . .
C24 C 0.62505(13) 0.81944(12) 0.51158(14) 0.0752(11) Uani 1 1 d . . . . .
H24A H 0.6577 0.8436 0.5174 0.090 Uiso 1 1 calc R U . . .
H24B H 0.6053 0.8215 0.5337 0.090 Uiso 1 1 calc R U . . .
C37 C 0.47849(12) 0.56471(12) 0.52743(13) 0.0711(10) Uani 1 1 d . . . . .
H37 H 0.4937 0.5525 0.5440 0.085 Uiso 1 1 calc R U . . .
C15 C 0.61073(15) 0.82950(13) 0.46959(14) 0.0794(11) Uani 1 1 d . . . . .
C52 C 0.44937(14) 0.70326(16) 0.43338(13) 0.0765(10) Uani 1 1 d . . . . .
C40 C 0.43507(14) 0.60082(13) 0.47852(13) 0.0775(10) Uani 1 1 d . . . . .
C38 C 0.43630(14) 0.53389(13) 0.50859(15) 0.0813(12) Uani 1 1 d . . . . .
C47 C 0.43033(16) 0.65576(17) 0.42366(15) 0.0899(13) Uani 1 1 d . . . . .
C42 C 0.41253(15) 0.48057(14) 0.51227(18) 0.0945(14) Uani 1 1 d . . . . .
C46 C 0.40644(16) 0.61907(16) 0.45648(16) 0.0950(13) Uani 1 1 d . . . . .
H46A H 0.3792 0.5922 0.4433 0.114 Uiso 1 1 calc R U . . .
H46B H 0.3944 0.6317 0.4782 0.114 Uiso 1 1 calc R U . . .
C11 C 0.62351(14) 0.7242(2) 0.64892(18) 0.1070(17) Uani 1 1 d . . . . .
H11 H 0.6320 0.7524 0.6664 0.128 Uiso 1 1 calc R U . . .
C39 C 0.41589(15) 0.55335(14) 0.48437(16) 0.0900(13) Uani 1 1 d . . . . .
H39 H 0.3871 0.5331 0.4710 0.108 Uiso 1 1 calc R U . . .
C51 C 0.47247(16) 0.73801(19) 0.40386(14) 0.0917(13) Uani 1 1 d . . . . .
C19 C 0.54626(17) 0.81323(16) 0.42142(15) 0.0920(13) Uani 1 1 d . . . . .
C018 C 0.49473(18) 0.78867(19) 0.41397(16) 0.1008(15) Uani 1 1 d . . . . .
H01A H 0.4795 0.7922 0.4393 0.121 Uiso 1 1 calc R U . . .
H01B H 0.4885 0.8044 0.3906 0.121 Uiso 1 1 calc R U . . .
C16 C 0.64155(18) 0.86300(15) 0.44088(16) 0.0993(15) Uani 1 1 d . . . . .
H16 H 0.6738 0.8802 0.4472 0.119 Uiso 1 1 calc R U . . .
C31 C 0.69608(17) 0.7205(2) 0.4733(2) 0.1122(18) Uani 1 1 d . . . . .
C18 C 0.5791(2) 0.84753(18) 0.39484(17) 0.1141(17) Uani 1 1 d . . . . .
H18 H 0.5685 0.8545 0.3697 0.137 Uiso 1 1 calc R U . . .
C45 C 0.4389(2) 0.46579(17) 0.5409(2) 0.1253(19) Uani 1 1 d . . . . .
H45A H 0.4708 0.4786 0.5306 0.188 Uiso 1 1 calc R U . . .
H45B H 0.4235 0.4317 0.5414 0.188 Uiso 1 1 calc R U . . .
H45C H 0.4394 0.4774 0.5693 0.188 Uiso 1 1 calc R U . . .
C8 C 0.6231(2) 0.84887(16) 0.6412(2) 0.127(2) Uani 1 1 d D . . . .
H8A H 0.6088 0.8677 0.6319 0.152 Uiso 0.46(3) 1 calc R U P A 1
H8B H 0.5964 0.8548 0.6421 0.152 Uiso 0.54(3) 1 calc R U P A 2
C44 C 0.4093(2) 0.45903(17) 0.4696(2) 0.127(2) Uani 1 1 d . . . . .
H44A H 0.3895 0.4655 0.4512 0.190 Uiso 1 1 calc R U . . .
H44B H 0.3958 0.4253 0.4726 0.190 Uiso 1 1 calc R U . . .
H44C H 0.4405 0.4724 0.4574 0.190 Uiso 1 1 calc R U . . .
C48 C 0.4333(2) 0.6443(3) 0.3820(2) 0.128(2) Uani 1 1 d . . . . .
H48 H 0.4200 0.6124 0.3745 0.153 Uiso 1 1 calc R U . . .
C12 C 0.66114(16) 0.7435(2) 0.61860(19) 0.127(2) Uani 1 1 d . . . . .
H12A H 0.6577 0.7190 0.5993 0.190 Uiso 1 1 calc R U . . .
H12B H 0.6910 0.7564 0.6333 0.190 Uiso 1 1 calc R U . . .
H12C H 0.6601 0.7683 0.6027 0.190 Uiso 1 1 calc R U . . .
C43 C 0.36251(19) 0.46154(18) 0.5288(3) 0.143(3) Uani 1 1 d . . . . .
H43A H 0.3636 0.4755 0.5561 0.215 Uiso 1 1 calc R U . . .
H43B H 0.3473 0.4276 0.5317 0.215 Uiso 1 1 calc R U . . .
H43C H 0.3449 0.4694 0.5090 0.215 Uiso 1 1 calc R U . . .
C50 C 0.4736(2) 0.7241(3) 0.36245(19) 0.127(2) Uani 1 1 d . . . . .
H50 H 0.4877 0.7473 0.3414 0.152 Uiso 1 1 calc R U . . .
C17 C 0.6256(2) 0.87136(18) 0.40349(18) 0.125(2) Uani 1 1 d . . . . .
C49 C 0.4547(3) 0.6777(4) 0.3514(2) 0.148(3) Uani 1 1 d . . . . .
C10 C 0.6328(2) 0.8533(2) 0.6847(2) 0.152(3) Uani 1 1 d . . . . .
H10A H 0.6087 0.8258 0.6994 0.228 Uiso 1 1 calc R U . . .
H10B H 0.6332 0.8812 0.6954 0.228 Uiso 1 1 calc R U . . .
H10C H 0.6633 0.8560 0.6896 0.228 Uiso 1 1 calc R U . . .
C13 C 0.6187(2) 0.6925(3) 0.6800(2) 0.168(3) Uani 1 1 d . . . . .
H13A H 0.5899 0.6829 0.6957 0.252 Uiso 1 1 calc R U . . .
H13B H 0.6453 0.7071 0.6991 0.252 Uiso 1 1 calc R U . . .
H13C H 0.6174 0.6651 0.6670 0.252 Uiso 1 1 calc R U . . .
C20 C 0.6596(3) 0.9090(3) 0.3727(2) 0.173(3) Uani 1 1 d . U . . .
C21 C 0.7075(3) 0.9326(4) 0.3859(3) 0.244(5) Uani 1 1 d . U . . .
H21A H 0.7098 0.9453 0.4141 0.365 Uiso 1 1 calc R U . . .
H21B H 0.7261 0.9582 0.3664 0.365 Uiso 1 1 calc R U . . .
H21C H 0.7191 0.9107 0.3861 0.365 Uiso 1 1 calc R U . . .
C22 C 0.6530(4) 0.8876(4) 0.3297(3) 0.238(5) Uani 1 1 d . U . . .
H22A H 0.6469 0.8556 0.3324 0.358 Uiso 1 1 calc R U . . .
H22B H 0.6812 0.9060 0.3130 0.358 Uiso 1 1 calc R U . . .
H22C H 0.6265 0.8874 0.3159 0.358 Uiso 1 1 calc R U . . .
C23 C 0.6446(4) 0.9446(4) 0.3684(4) 0.254(5) Uani 1 1 d . U . . .
H23A H 0.6126 0.9296 0.3576 0.381 Uiso 1 1 calc R U . . .
H23B H 0.6654 0.9690 0.3489 0.381 Uiso 1 1 calc R U . . .
H23C H 0.6458 0.9585 0.3958 0.381 Uiso 1 1 calc R U . . .
C32 C 0.7331(6) 0.7630(7) 0.4518(9) 0.157(10) Uani 0.499(15) 1 d . . P B 1
H32A H 0.7189 0.7734 0.4307 0.235 Uiso 0.499(15) 1 calc R U P B 1
H32B H 0.7551 0.7555 0.4380 0.235 Uiso 0.499(15) 1 calc R U P B 1
H32C H 0.7498 0.7877 0.4724 0.235 Uiso 0.499(15) 1 calc R U P B 1
C34 C 0.7115(5) 0.6982(8) 0.5040(6) 0.143(7) Uani 0.499(15) 1 d . U P B 1
H34A H 0.7317 0.7212 0.5249 0.215 Uiso 0.499(15) 1 calc R U P B 1
H34B H 0.7289 0.6855 0.4897 0.215 Uiso 0.499(15) 1 calc R U P B 1
H34C H 0.6844 0.6729 0.5181 0.215 Uiso 0.499(15) 1 calc R U P B 1
C33 C 0.6723(5) 0.6802(5) 0.4348(5) 0.149(7) Uani 0.499(15) 1 d . . P B 1
H33A H 0.6497 0.6501 0.4470 0.223 Uiso 0.499(15) 1 calc R U P B 1
H33B H 0.6969 0.6772 0.4206 0.223 Uiso 0.499(15) 1 calc R U P B 1
H33C H 0.6566 0.6899 0.4146 0.223 Uiso 0.499(15) 1 calc R U P B 1
C5A C 0.7419(4) 0.7554(6) 0.5044(7) 0.160(8) Uani 0.501(15) 1 d . . P B 2
H5AA H 0.7453 0.7865 0.5056 0.240 Uiso 0.501(15) 1 calc R U P B 2
H5AB H 0.7704 0.7578 0.4928 0.240 Uiso 0.501(15) 1 calc R U P B 2
H5AC H 0.7366 0.7422 0.5326 0.240 Uiso 0.501(15) 1 calc R U P B 2
C34A C 0.6917(6) 0.6743(5) 0.4783(7) 0.139(6) Uani 0.501(15) 1 d . U P B 2
H34D H 0.6677 0.6521 0.4592 0.208 Uiso 0.501(15) 1 calc R U P B 2
H34E H 0.6828 0.6636 0.5073 0.208 Uiso 0.501(15) 1 calc R U P B 2
H34F H 0.7215 0.6763 0.4718 0.208 Uiso 0.501(15) 1 calc R U P B 2
C33A C 0.7082(8) 0.7432(9) 0.4335(7) 0.171(10) Uani 0.501(15) 1 d . . P B 2
H33D H 0.6800 0.7389 0.4195 0.256 Uiso 0.501(15) 1 d R U P B 2
H33E H 0.7229 0.7297 0.4162 0.256 Uiso 0.501(15) 1 d R U P B 2
H33F H 0.7299 0.7765 0.4374 0.256 Uiso 0.501(15) 1 d R U P B 2
C9 C 0.6749(8) 0.8683(9) 0.6215(7) 0.167(10) Uani 0.46(3) 1 d . U P A 1
H9A H 0.6861 0.8467 0.6283 0.250 Uiso 0.46(3) 1 calc R U P A 1
H9B H 0.6963 0.8990 0.6334 0.250 Uiso 0.46(3) 1 calc R U P A 1
H9C H 0.6736 0.8709 0.5910 0.250 Uiso 0.46(3) 1 calc R U P A 1
C53 C 0.4523(5) 0.6592(6) 0.3044(3) 0.208(4) Uani 1 1 d D U . . .
C56 C 0.4970(8) 0.6625(15) 0.2964(8) 0.205(12) Uani 0.414(19) 1 d D U P C 1
H56A H 0.5220 0.6943 0.3022 0.308 Uiso 0.414(19) 1 calc R U P C 1
H56B H 0.4986 0.6549 0.2670 0.308 Uiso 0.414(19) 1 calc R U P C 1
H56C H 0.5005 0.6407 0.3145 0.308 Uiso 0.414(19) 1 calc R U P C 1
C55 C 0.4105(10) 0.6049(10) 0.3008(7) 0.200(12) Uani 0.414(19) 1 d . U P C 1
H55A H 0.4190 0.5850 0.3167 0.299 Uiso 0.414(19) 1 calc R U P C 1
H55B H 0.4057 0.5953 0.2713 0.299 Uiso 0.414(19) 1 calc R U P C 1
H55C H 0.3817 0.6019 0.3123 0.299 Uiso 0.414(19) 1 calc R U P C 1
C54 C 0.4451(14) 0.6971(11) 0.2757(8) 0.202(12) Uani 0.414(19) 1 d . U P C 1
H54A H 0.4288 0.7093 0.2924 0.302 Uiso 0.414(19) 1 calc R U P C 1
H54B H 0.4267 0.6815 0.2507 0.302 Uiso 0.414(19) 1 calc R U P C 1
H54C H 0.4756 0.7228 0.2673 0.302 Uiso 0.414(19) 1 calc R U P C 1
C55A C 0.4695(13) 0.6254(11) 0.3053(8) 0.274(13) Uani 0.586(19) 1 d . U P C 2
H55D H 0.4803 0.6231 0.2773 0.411 Uiso 0.586(19) 1 calc R U P C 2
H55E H 0.4442 0.5948 0.3139 0.411 Uiso 0.586(19) 1 calc R U P C 2
H55F H 0.4953 0.6361 0.3252 0.411 Uiso 0.586(19) 1 calc R U P C 2
C54A C 0.4058(8) 0.6468(10) 0.2868(5) 0.215(9) Uani 0.586(19) 1 d . U P C 2
H54D H 0.3817 0.6185 0.3006 0.322 Uiso 0.586(19) 1 calc R U P C 2
H54E H 0.4055 0.6412 0.2566 0.322 Uiso 0.586(19) 1 calc R U P C 2
H54F H 0.3998 0.6724 0.2917 0.322 Uiso 0.586(19) 1 calc R U P C 2
C56A C 0.4892(11) 0.7033(10) 0.2806(7) 0.255(11) Uani 0.586(19) 1 d . U P C 2
H56D H 0.4831 0.7289 0.2859 0.383 Uiso 0.586(19) 1 d R U P C 2
H56E H 0.4868 0.6967 0.2505 0.383 Uiso 0.586(19) 1 d R U P C 2
H56F H 0.5205 0.7121 0.2903 0.383 Uiso 0.586(19) 1 d R U P C 2
C9A C 0.6507(7) 0.8840(3) 0.6123(4) 0.125(7) Uani 0.54(3) 1 d D U P A 2
H9AA H 0.6698 0.8746 0.5962 0.188 Uiso 0.54(3) 1 calc R U P A 2
H9AB H 0.6710 0.9130 0.6273 0.188 Uiso 0.54(3) 1 calc R U P A 2
H9AC H 0.6305 0.8890 0.5931 0.188 Uiso 0.54(3) 1 calc R U P A 2
C59 C 0.3333 0.6667 0.5182(16) 0.206(17) Uani 1 3 d S T P . .
C57 C 0.5643(3) 0.7051(4) 0.4124(2) 0.178(4) Uani 1 1 d . . . D 1
H57A H 0.5672 0.7266 0.3901 0.268 Uiso 1 1 calc R U . D 1
H57B H 0.5901 0.7211 0.4323 0.268 Uiso 1 1 calc R U . D 1
H57C H 0.5346 0.6942 0.4271 0.268 Uiso 1 1 calc R U . D 1
C58 C 0.5655(4) 0.6687(5) 0.3959(3) 0.207(5) Uani 1 1 d . . . D 1
C60 C 0.3333 0.6667 0.4660(9) 0.198(9) Uani 1 3 d S T P . .
H60A H 0.3136 0.6788 0.4558 0.298 Uiso 0.3333 1 calc R U P E -1
H60B H 0.3212 0.6348 0.4558 0.298 Uiso 0.3333 1 calc R U P E -1
H60C H 0.3652 0.6864 0.4558 0.298 Uiso 0.3333 1 calc R U P E -1
N5 N 0.5699(5) 0.6418(5) 0.3816(5) 0.316(7) Uani 1 1 d . . . D 1
N2 N 0.3333 0.6667 0.5490(15) 0.32(2) Uani 1 3 d S T P . .


_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 O5 1.962(2) . ?
Ti1 O4 2.131(2) . ?
Ti1 O2 2.086(2) 3_565 ?
Ti1 O7 1.772(2) . ?
Ti1 O6 1.772(2) . ?
Ti1 N1 2.300(3) 14_456 ?
Ti2 O5 2.277(2) . ?
Ti2 O3 2.023(2) . ?
Ti2 O1 2.066(2) 3_565 ?
Ti2 O8 1.832(2) . ?
Ti2 O10 1.848(2) . ?
Ti2 O9 1.773(2) . ?
O5 C30 1.393(4) . ?
O4 C7 1.256(4) . ?
O3 C7 1.255(4) . ?
O1 Ti2 2.066(2) 2_665 ?
O1 C3 1.249(4) . ?
O8 C41 1.354(4) . ?
O2 Ti1 2.086(2) 2_665 ?
O2 C3 1.255(4) . ?
O7 C8 1.388(5) . ?
O6 C11 1.428(5) . ?
O10 C52 1.374(4) . ?
N1 Ti1 2.300(3) 15_556 ?
N1 C1 1.339(4) . ?
N1 C6 1.331(4) . ?
O9 C14 1.325(4) . ?
C7 C5 1.485(4) . ?
C5 C4 1.392(4) . ?
C5 C6 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C2 1.382(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(4) . ?
C6 H6 0.9500 . ?
C2 C3 1.493(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.530(5) . ?
C35 C29 1.533(4) . ?
C30 C29 1.402(5) . ?
C30 C25 1.405(4) . ?
C36 C41 1.377(5) . ?
C36 C37 1.408(5) . ?
C29 C28 1.391(5) . ?
C41 C40 1.397(5) . ?
C25 C26 1.390(5) . ?
C25 C24 1.513(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(6) . ?
C27 C31 1.548(6) . ?
C14 C15 1.385(6) . ?
C14 C19 1.412(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C15 1.514(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(5) . ?
C15 C16 1.408(5) . ?
C52 C47 1.408(6) . ?
C52 C51 1.385(6) . ?
C40 C46 1.529(6) . ?
C40 C39 1.384(6) . ?
C38 C42 1.539(6) . ?
C38 C39 1.382(6) . ?
C47 C46 1.497(7) . ?
C47 C48 1.400(8) . ?
C42 C45 1.504(7) . ?
C42 C44 1.517(7) . ?
C42 C43 1.543(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.451(7) . ?
C11 C13 1.395(7) . ?
C39 H39 0.9500 . ?
C51 C018 1.494(7) . ?
C51 C50 1.406(8) . ?
C19 C018 1.499(7) . ?
C19 C18 1.400(6) . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.387(8) . ?
C31 C32 1.495(18) . ?
C31 C34 1.468(16) . ?
C31 C33 1.693(15) . ?
C31 C5A 1.694(17) . ?
C31 C34A 1.476(15) . ?
C31 C33A 1.43(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.366(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C8 C10 1.418(8) . ?
C8 C9 1.63(2) . ?
C8 C9A 1.407(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.378(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.387(10) . ?
C17 C20 1.545(8) . ?
C49 C53 1.608(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.437(12) . ?
C20 C22 1.507(12) . ?
C20 C23 1.501(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9801 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C53 C56 1.452(10) . ?
C53 C55 1.64(3) . ?
C53 C54 1.66(3) . ?
C53 C55A 1.49(3) . ?
C53 C54A 1.49(2) . ?
C53 C56A 1.56(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C56A H56D 0.9801 . ?
C56A H56E 0.9801 . ?
C56A H56F 0.9798 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C59 C60 1.67(4) . ?
C59 N2 0.98(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.335(14) . ?
C58 N5 1.077(13) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
O5 Ti1 O4 88.99(8) . . ?
O5 Ti1 O2 83.89(8) . 3_565 ?
O5 Ti1 N1 155.13(8) . 14_456 ?
O4 Ti1 N1 79.62(9) . 14_456 ?
O2 Ti1 O4 85.68(9) 3_565 . ?
O2 Ti1 N1 73.33(8) 3_565 14_456 ?
O7 Ti1 O5 106.64(10) . . ?
O7 Ti1 O4 84.82(10) . . ?
O7 Ti1 O2 165.66(10) . 3_565 ?
O7 Ti1 N1 94.38(10) . 14_456 ?
O6 Ti1 O5 99.94(10) . . ?
O6 Ti1 O4 169.85(10) . . ?
O6 Ti1 O2 90.44(10) . 3_565 ?
O6 Ti1 O7 97.11(11) . . ?
O6 Ti1 N1 90.28(10) . 14_456 ?
O3 Ti2 O5 92.79(8) . . ?
O3 Ti2 O1 81.83(9) . 3_565 ?
O1 Ti2 O5 86.86(8) 3_565 . ?
O8 Ti2 O5 83.31(9) . . ?
O8 Ti2 O3 165.83(10) . . ?
O8 Ti2 O1 84.35(10) . 3_565 ?
O8 Ti2 O10 93.52(11) . . ?
O10 Ti2 O5 174.29(9) . . ?
O10 Ti2 O3 91.40(10) . . ?
O10 Ti2 O1 97.58(10) . 3_565 ?
O9 Ti2 O5 82.34(10) . . ?
O9 Ti2 O3 93.17(11) . . ?
O9 Ti2 O1 167.88(11) . 3_565 ?
O9 Ti2 O8 99.77(11) . . ?
O9 Ti2 O10 93.56(11) . . ?
Ti1 O5 Ti2 124.72(9) . . ?
C30 O5 Ti1 123.17(19) . . ?
C30 O5 Ti2 111.64(18) . . ?
C7 O4 Ti1 142.3(2) . . ?
C7 O3 Ti2 134.8(2) . . ?
C3 O1 Ti2 133.10(19) . 2_665 ?
C41 O8 Ti2 138.2(2) . . ?
C3 O2 Ti1 139.8(2) . 2_665 ?
C8 O7 Ti1 160.8(3) . . ?
C11 O6 Ti1 140.1(3) . . ?
C52 O10 Ti2 119.3(2) . . ?
C1 N1 Ti1 122.1(2) . 15_556 ?
C6 N1 Ti1 118.69(19) . 15_556 ?
C6 N1 C1 117.0(3) . . ?
C14 O9 Ti2 171.5(3) . . ?
O4 C7 C5 117.6(3) . . ?
O3 C7 O4 125.3(3) . . ?
O3 C7 C5 117.1(3) . . ?
C4 C5 C7 120.7(3) . . ?
C6 C5 C7 121.0(3) . . ?
C6 C5 C4 118.1(3) . . ?
C5 C4 H4 120.5 . . ?
C2 C4 C5 118.9(3) . . ?
C2 C4 H4 120.5 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(3) . . ?
C2 C1 H1 118.1 . . ?
N1 C6 C5 123.7(3) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C4 C2 C1 118.3(3) . . ?
C4 C2 C3 121.7(3) . . ?
C1 C2 C3 120.0(3) . . ?
H35A C35 H35B 107.0 . . ?
C36 C35 H35A 107.6 . . ?
C36 C35 H35B 107.6 . . ?
C36 C35 C29 118.8(3) . . ?
C29 C35 H35A 107.6 . . ?
C29 C35 H35B 107.6 . . ?
O1 C3 O2 125.9(3) . . ?
O1 C3 C2 118.4(3) . . ?
O2 C3 C2 115.7(3) . . ?
O5 C30 C29 120.6(3) . . ?
O5 C30 C25 119.7(3) . . ?
C29 C30 C25 119.7(3) . . ?
C41 C36 C35 122.7(3) . . ?
C41 C36 C37 118.1(3) . . ?
C37 C36 C35 118.7(3) . . ?
C30 C29 C35 123.8(3) . . ?
C28 C29 C35 116.9(3) . . ?
C28 C29 C30 119.2(3) . . ?
O8 C41 C36 118.7(3) . . ?
O8 C41 C40 119.9(3) . . ?
C36 C41 C40 121.4(3) . . ?
C30 C25 C24 124.2(3) . . ?
C26 C25 C30 118.2(3) . . ?
C26 C25 C24 117.6(3) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 C29 122.8(3) . . ?
C27 C28 H28 118.6 . . ?
C25 C26 H26 118.2 . . ?
C25 C26 C27 123.6(3) . . ?
C27 C26 H26 118.2 . . ?
C28 C27 C26 116.2(3) . . ?
C28 C27 C31 121.6(4) . . ?
C26 C27 C31 122.1(4) . . ?
O9 C14 C15 117.9(4) . . ?
O9 C14 C19 118.6(4) . . ?
C15 C14 C19 123.4(4) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C25 C24 C15 113.4(3) . . ?
H24A C24 H24B 107.7 . . ?
C15 C24 H24A 108.9 . . ?
C15 C24 H24B 108.9 . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.4(4) . . ?
C38 C37 H37 118.8 . . ?
C14 C15 C24 118.5(3) . . ?
C14 C15 C16 117.1(4) . . ?
C16 C15 C24 124.5(4) . . ?
O10 C52 C47 117.8(4) . . ?
O10 C52 C51 120.0(4) . . ?
C51 C52 C47 122.2(4) . . ?
C41 C40 C46 122.2(3) . . ?
C39 C40 C41 118.0(4) . . ?
C39 C40 C46 119.3(4) . . ?
C37 C38 C42 124.1(4) . . ?
C39 C38 C37 116.5(4) . . ?
C39 C38 C42 119.4(4) . . ?
C52 C47 C46 120.9(4) . . ?
C48 C47 C52 117.3(5) . . ?
C48 C47 C46 121.7(5) . . ?
C38 C42 C43 108.9(4) . . ?
C45 C42 C38 111.9(4) . . ?
C45 C42 C44 107.9(4) . . ?
C45 C42 C43 109.9(5) . . ?
C44 C42 C38 110.3(4) . . ?
C44 C42 C43 107.8(5) . . ?
C40 C46 H46A 107.9 . . ?
C40 C46 H46B 107.9 . . ?
C47 C46 C40 117.5(4) . . ?
C47 C46 H46A 107.9 . . ?
C47 C46 H46B 107.9 . . ?
H46A C46 H46B 107.2 . . ?
O6 C11 H11 100.4 . . ?
O6 C11 C12 113.1(4) . . ?
C12 C11 H11 100.4 . . ?
C13 C11 O6 113.4(4) . . ?
C13 C11 H11 100.4 . . ?
C13 C11 C12 123.8(5) . . ?
C40 C39 H39 118.2 . . ?
C38 C39 C40 123.6(4) . . ?
C38 C39 H39 118.2 . . ?
C52 C51 C018 123.0(4) . . ?
C52 C51 C50 117.4(5) . . ?
C50 C51 C018 119.5(5) . . ?
C14 C19 C018 120.2(4) . . ?
C18 C19 C14 115.9(5) . . ?
C18 C19 C018 123.8(5) . . ?
C51 C018 C19 115.7(4) . . ?
C51 C018 H01A 108.4 . . ?
C51 C018 H01B 108.4 . . ?
C19 C018 H01A 108.4 . . ?
C19 C018 H01B 108.4 . . ?
H01A C018 H01B 107.4 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C27 C31 C33 105.9(6) . . ?
C27 C31 C5A 103.5(6) . . ?
C32 C31 C27 116.4(9) . . ?
C32 C31 C33 104.4(12) . . ?
C34 C31 C27 108.6(7) . . ?
C34 C31 C32 116.9(13) . . ?
C34 C31 C33 103.1(12) . . ?
C34A C31 C27 114.1(6) . . ?
C34A C31 C5A 103.7(11) . . ?
C33A C31 C27 109.7(8) . . ?
C33A C31 C5A 103.9(13) . . ?
C33A C31 C34A 119.9(13) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 C19 122.8(5) . . ?
C17 C18 H18 118.6 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O7 C8 H8A 112.2 . . ?
O7 C8 H8B 97.4 . . ?
O7 C8 C10 114.7(5) . . ?
O7 C8 C9 103.4(10) . . ?
O7 C8 C9A 118.0(6) . . ?
C10 C8 H8A 112.2 . . ?
C10 C8 H8B 97.4 . . ?
C10 C8 C9 101.4(11) . . ?
C9 C8 H8A 112.2 . . ?
C9A C8 H8B 97.3 . . ?
C9A C8 C10 122.5(8) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C48 H48 118.8 . . ?
C49 C48 C47 122.3(6) . . ?
C49 C48 H48 118.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
C51 C50 H50 118.9 . . ?
C49 C50 C51 122.2(6) . . ?
C49 C50 H50 118.9 . . ?
C16 C17 C20 120.8(6) . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 C20 119.7(6) . . ?
C48 C49 C50 118.4(6) . . ?
C48 C49 C53 116.6(10) . . ?
C50 C49 C53 124.8(10) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C20 C17 114.5(7) . . ?
C21 C20 C22 112.6(9) . . ?
C21 C20 C23 107.9(9) . . ?
C22 C20 C17 108.9(7) . . ?
C23 C20 C17 107.4(8) . . ?
C23 C20 C22 105.0(9) . . ?
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 . . ?
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 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C5A H5AA 109.5 . . ?
C31 C5A H5AB 109.5 . . ?
C31 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C31 C34A H34D 109.5 . . ?
C31 C34A H34E 109.5 . . ?
C31 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31 C33A H33D 109.4 . . ?
C31 C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C49 C53 C55 109.8(12) . . ?
C49 C53 C54 102.8(13) . . ?
C56 C53 C49 106.2(12) . . ?
C56 C53 C55 110(2) . . ?
C56 C53 C54 112(2) . . ?
C55 C53 C54 115.5(18) . . ?
C55A C53 C49 107.7(13) . . ?
C55A C53 C56A 107.4(19) . . ?
C54A C53 C49 107.7(10) . . ?
C54A C53 C55A 122.1(19) . . ?
C54A C53 C56A 107.1(19) . . ?
C56A C53 C49 103.2(12) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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 . . ?
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 . . ?
C53 C55A H55D 109.5 . . ?
C53 C55A H55E 109.5 . . ?
C53 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53 C56A H56D 109.0 . . ?
C53 C56A H56E 109.3 . . ?
C53 C56A H56F 110.1 . . ?
H56D C56A H56E 109.4 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N2 C59 C60 180.00(3) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
N5 C58 C57 174.3(16) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 O5 C30 C29 85.2(3) . . . . ?
Ti1 O5 C30 C25 -97.8(3) . . . . ?
Ti1 O4 C7 O3 -12.1(5) . . . . ?
Ti1 O4 C7 C5 164.7(2) . . . . ?
Ti1 O2 C3 O1 -14.1(5) 2_665 . . . ?
Ti1 O2 C3 C2 166.9(2) 2_665 . . . ?
Ti1 O7 C8 C10 77.5(12) . . . . ?
Ti1 O7 C8 C9 -173.1(15) . . . . ?
Ti1 O7 C8 C9A -126.6(15) . . . . ?
Ti1 O6 C11 C12 -74.6(7) . . . . ?
Ti1 O6 C11 C13 137.8(5) . . . . ?
Ti1 N1 C1 C2 -161.3(2) 15_556 . . . ?
Ti1 N1 C6 C5 161.4(2) 15_556 . . . ?
Ti2 O5 C30 C29 -87.3(3) . . . . ?
Ti2 O5 C30 C25 89.7(3) . . . . ?
Ti2 O3 C7 O4 9.4(5) . . . . ?
Ti2 O3 C7 C5 -167.4(2) . . . . ?
Ti2 O1 C3 O2 31.5(5) 2_665 . . . ?
Ti2 O1 C3 C2 -149.6(2) 2_665 . . . ?
Ti2 O8 C41 C36 -102.3(4) . . . . ?
Ti2 O8 C41 C40 76.1(5) . . . . ?
Ti2 O10 C52 C47 89.3(4) . . . . ?
Ti2 O10 C52 C51 -90.2(4) . . . . ?
O5 Ti1 O7 C8 123.7(10) . . . . ?
O5 Ti1 O6 C11 110.1(4) . . . . ?
O5 Ti2 O8 C41 100.2(3) . . . . ?
O5 C30 C29 C35 -1.0(5) . . . . ?
O5 C30 C29 C28 -177.6(3) . . . . ?
O5 C30 C25 C26 176.3(3) . . . . ?
O5 C30 C25 C24 -4.0(5) . . . . ?
O4 Ti1 O7 C8 36.3(10) . . . . ?
O4 Ti1 O6 C11 -98.6(7) . . . . ?
O4 C7 C5 C4 -151.7(3) . . . . ?
O4 C7 C5 C6 23.6(4) . . . . ?
O3 Ti2 O8 C41 25.5(6) . . . . ?
O3 Ti2 O10 C52 154.2(3) . . . . ?
O3 C7 C5 C4 25.4(4) . . . . ?
O3 C7 C5 C6 -159.4(3) . . . . ?
O1 Ti2 O8 C41 12.7(3) 3_565 . . . ?
O1 Ti2 O10 C52 -123.9(3) 3_565 . . . ?
O8 Ti2 O10 C52 -39.1(3) . . . . ?
O8 C41 C40 C46 -8.2(6) . . . . ?
O8 C41 C40 C39 -180.0(4) . . . . ?
O2 Ti1 O7 C8 -12.4(12) 3_565 . . . ?
O2 Ti1 O6 C11 -166.0(4) 3_565 . . . ?
O7 Ti1 O6 C11 1.8(5) . . . . ?
O6 Ti1 O7 C8 -133.7(10) . . . . ?
O10 Ti2 O8 C41 -84.5(3) . . . . ?
O10 C52 C47 C46 -0.8(6) . . . . ?
O10 C52 C47 C48 177.1(4) . . . . ?
O10 C52 C51 C018 2.3(6) . . . . ?
O10 C52 C51 C50 -176.2(4) . . . . ?
N1 Ti1 O7 C8 -42.8(10) 14_456 . . . ?
N1 Ti1 O6 C11 -92.7(4) 14_456 . . . ?
N1 C1 C2 C4 -2.1(4) . . . . ?
N1 C1 C2 C3 175.1(3) . . . . ?
O9 Ti2 O8 C41 -178.8(3) . . . . ?
O9 Ti2 O10 C52 60.9(3) . . . . ?
O9 C14 C15 C24 -2.5(6) . . . . ?
O9 C14 C15 C16 178.0(4) . . . . ?
O9 C14 C19 C018 5.1(7) . . . . ?
O9 C14 C19 C18 -178.9(4) . . . . ?
C7 C5 C4 C2 172.2(3) . . . . ?
C7 C5 C6 N1 -172.5(3) . . . . ?
C5 C4 C2 C1 2.8(4) . . . . ?
C5 C4 C2 C3 -174.3(3) . . . . ?
C4 C5 C6 N1 2.9(4) . . . . ?
C4 C2 C3 O1 -12.7(4) . . . . ?
C4 C2 C3 O2 166.4(3) . . . . ?
C1 N1 C6 C5 -2.0(4) . . . . ?
C1 C2 C3 O1 170.2(3) . . . . ?
C1 C2 C3 O2 -10.7(4) . . . . ?
C6 N1 C1 C2 1.6(4) . . . . ?
C6 C5 C4 C2 -3.2(4) . . . . ?
C35 C36 C41 O8 7.8(5) . . . . ?
C35 C36 C41 C40 -170.6(3) . . . . ?
C35 C36 C37 C38 171.3(3) . . . . ?
C35 C29 C28 C27 -177.1(4) . . . . ?
C30 C29 C28 C27 -0.4(6) . . . . ?
C30 C25 C26 C27 3.0(6) . . . . ?
C30 C25 C24 C15 -102.1(4) . . . . ?
C36 C35 C29 C30 93.6(4) . . . . ?
C36 C35 C29 C28 -89.8(4) . . . . ?
C36 C41 C40 C46 170.1(4) . . . . ?
C36 C41 C40 C39 -1.7(6) . . . . ?
C36 C37 C38 C42 179.0(4) . . . . ?
C36 C37 C38 C39 0.7(6) . . . . ?
C29 C35 C36 C41 -44.3(4) . . . . ?
C29 C35 C36 C37 143.1(3) . . . . ?
C29 C30 C25 C26 -6.6(5) . . . . ?
C29 C30 C25 C24 173.1(4) . . . . ?
C29 C28 C27 C26 -3.2(6) . . . . ?
C29 C28 C27 C31 175.0(4) . . . . ?
C41 C36 C37 C38 -1.6(5) . . . . ?
C41 C40 C46 C47 53.3(6) . . . . ?
C41 C40 C39 C38 0.8(7) . . . . ?
C25 C30 C29 C35 -178.1(3) . . . . ?
C25 C30 C29 C28 5.4(5) . . . . ?
C25 C26 C27 C28 1.8(7) . . . . ?
C25 C26 C27 C31 -176.3(5) . . . . ?
C25 C24 C15 C14 69.1(5) . . . . ?
C25 C24 C15 C16 -111.5(4) . . . . ?
C28 C27 C31 C32 173.8(13) . . . . ?
C28 C27 C31 C34 -51.8(12) . . . . ?
C28 C27 C31 C33 58.4(9) . . . . ?
C28 C27 C31 C5A -116.7(9) . . . . ?
C28 C27 C31 C34A -4.8(13) . . . . ?
C28 C27 C31 C33A 132.9(13) . . . . ?
C26 C25 C24 C15 77.7(4) . . . . ?
C26 C27 C31 C32 -8.1(14) . . . . ?
C26 C27 C31 C34 126.2(11) . . . . ?
C26 C27 C31 C33 -123.6(8) . . . . ?
C26 C27 C31 C5A 61.4(10) . . . . ?
C26 C27 C31 C34A 173.3(11) . . . . ?
C26 C27 C31 C33A -49.0(14) . . . . ?
C14 C15 C16 C17 1.5(7) . . . . ?
C14 C19 C018 C51 -71.8(6) . . . . ?
C14 C19 C18 C17 0.3(8) . . . . ?
C24 C25 C26 C27 -176.7(4) . . . . ?
C24 C15 C16 C17 -177.9(5) . . . . ?
C37 C36 C41 O8 -179.7(3) . . . . ?
C37 C36 C41 C40 2.0(5) . . . . ?
C37 C38 C42 C45 3.6(6) . . . . ?
C37 C38 C42 C44 -116.6(5) . . . . ?
C37 C38 C42 C43 125.2(5) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C15 C14 C19 C018 -172.8(4) . . . . ?
C15 C14 C19 C18 3.2(7) . . . . ?
C15 C16 C17 C18 1.8(9) . . . . ?
C15 C16 C17 C20 178.6(6) . . . . ?
C52 C47 C46 C40 -96.3(5) . . . . ?
C52 C47 C48 C49 1.5(8) . . . . ?
C52 C51 C018 C19 98.6(5) . . . . ?
C52 C51 C50 C49 -3.4(9) . . . . ?
C47 C52 C51 C018 -177.2(4) . . . . ?
C47 C52 C51 C50 4.3(7) . . . . ?
C47 C48 C49 C50 -0.6(10) . . . . ?
C47 C48 C49 C53 -175.9(7) . . . . ?
C42 C38 C39 C40 -178.7(4) . . . . ?
C46 C40 C39 C38 -171.2(4) . . . . ?
C46 C47 C48 C49 179.3(6) . . . . ?
C39 C40 C46 C47 -135.1(4) . . . . ?
C39 C38 C42 C45 -178.2(5) . . . . ?
C39 C38 C42 C44 61.6(5) . . . . ?
C39 C38 C42 C43 -56.6(6) . . . . ?
C51 C52 C47 C46 178.7(4) . . . . ?
C51 C52 C47 C48 -3.4(6) . . . . ?
C51 C50 C49 C48 1.6(10) . . . . ?
C51 C50 C49 C53 176.5(7) . . . . ?
C19 C14 C15 C24 175.4(4) . . . . ?
C19 C14 C15 C16 -4.0(6) . . . . ?
C19 C18 C17 C16 -2.7(10) . . . . ?
C19 C18 C17 C20 -179.6(6) . . . . ?
C018 C51 C50 C49 178.1(6) . . . . ?
C018 C19 C18 C17 176.1(6) . . . . ?
C16 C17 C20 C21 1.2(13) . . . . ?
C16 C17 C20 C22 128.3(9) . . . . ?
C16 C17 C20 C23 -118.6(9) . . . . ?
C18 C19 C018 C51 112.6(6) . . . . ?
C18 C17 C20 C21 178.1(9) . . . . ?
C18 C17 C20 C22 -54.9(12) . . . . ?
C18 C17 C20 C23 58.3(10) . . . . ?
C48 C47 C46 C40 85.9(5) . . . . ?
C48 C49 C53 C56 -101(2) . . . . ?
C48 C49 C53 C55 18.3(19) . . . . ?
C48 C49 C53 C54 141.8(16) . . . . ?
C48 C49 C53 C55A -53(2) . . . . ?
C48 C49 C53 C54A 80.6(17) . . . . ?
C48 C49 C53 C56A -166.3(17) . . . . ?
C50 C51 C018 C19 -83.0(6) . . . . ?
C50 C49 C53 C56 84(2) . . . . ?
C50 C49 C53 C55 -156.6(17) . . . . ?
C50 C49 C53 C54 -33.2(18) . . . . ?
C50 C49 C53 C55A 132.3(19) . . . . ?
C50 C49 C53 C54A -94.3(16) . . . . ?
C50 C49 C53 C56A 19(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 390 electrons were 
found in a volume of 6825Å³ in 2 voids per unit cell. 
This is consistent with the presence of 2[C2H3N], 4[C2H3N] per Formula Unit 
which account for 396 electrons per unit cell.
;
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 0.000 143.0 40.8 '2 MeCN'
2 0.000 0.000 0.500 2141.6 91.7 '4 MeCN'
3 0.333 0.667 0.167 2141.6 91.7 '4 MeCN'
4 -0.333 0.333 0.833 2141.6 91.7 '4 MeCN'
5 0.333 0.667 0.667 143.0 40.8 '2 MeCN'
6 0.667 0.333 0.333 143.0 40.8 '2 MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.510
_oxdiff_exptl_absorpt_empirical_full_min 0.813
####################################################################### 
# 
# 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_Ti12L6-2
_database_code_depnum_ccdc_archive 'CCDC 2101669'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C376 H434 N6 O60 Ti12, 10(C2 H3 N), 2(C1.5 H1.5 N), 2[C2H3N], 10[C2H3N], 10[C2H3N]'
_chemical_formula_sum            'C443 H533 N40 O60 Ti12'
_chemical_formula_weight         7952.59
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.2214(6)
_cell_length_b                   21.6454(4)
_cell_length_c                   42.7779(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.417(2)
_cell_angle_gamma                90
_cell_volume                     22240.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39170
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      72.4600
_cell_measurement_theta_min      2.0670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7462
_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  0.0502
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            150080
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  31.00   0.50    4.00    --  -43.05  51.00-131.00  184
  2  ω    -52.00 -26.00   0.50   14.00    -- -100.00  45.00  30.00   52
  3  ω    -53.00 -26.00   0.50   14.00    -- -100.00  45.00   0.00   54
  4  ω    -54.00 -29.00   0.50   14.00    -- -100.00  45.00  60.00   50
  5  ω    -59.00 -26.00   0.50   14.00    -- -100.00  61.00  60.00   66
  6  ω    -50.00 -25.00   0.50   14.00    -- -100.00  45.00  90.00   50
  7  ω    -67.00 -41.00   0.50   14.00    -- -100.00  61.00  30.00   52
  8  ω    -60.00 -33.00   0.50   14.00    -- -100.00  61.00   0.00   54
  9  ω    -51.00 -26.00   0.50   14.00    -- -100.00  45.00 -30.00   50
 10  ω    -61.00 -27.00   0.50   14.00    -- -100.00  51.00-131.00   68
 11  ω    -53.00 -28.00   0.50   14.00    -- -100.00  45.00-150.00   50
 12  ω    -68.00 -43.00   0.50   14.00    -- -100.00  61.00-120.00   50
 13  ω    -72.00 -37.00   0.50   14.00    -- -100.00  61.00 -30.00   70
 14  ω   -116.00 -50.00   0.50    4.00    --  -43.05 -51.00  82.00  132
 15  ω     45.00  70.00   0.50    4.00    --   43.05  51.00-131.00   50
 16  ω    143.00 169.00   0.50   14.00    --  109.26  51.00-131.00   52
 17  ω     73.00  98.00   0.50   14.00    --  109.26 -77.00 -90.00   50
 18  ω     38.00 103.00   0.50   14.00    --  109.26 -77.00-180.00  130
 19  ω     35.00  64.00   0.50   14.00    --  109.26 -61.00-150.00   58
 20  ω     51.00  93.00   0.50   14.00    --  109.26 -77.00  30.00   84
 21  ω     46.00  77.00   0.50   14.00    --  109.26 -94.00 120.00   62
 22  ω     45.00 104.00   0.50   14.00    --  109.26 -94.00 150.00  118
 23  ω    115.00 172.00   0.50   14.00    --  109.26  30.00 150.00  114
 24  ω    -15.00  12.00   0.50    4.00    --   43.05 -19.00  90.00   54
 25  ω    -31.00  22.00   0.50    4.00    --   43.05 -51.00  82.00  106
 26  ω    -33.00  37.00   0.50    4.00    --   43.05 -37.00 -60.00  140
 27  ω    -17.00  12.00   0.50    4.00    --   43.05 -19.00 -60.00   58
 28  ω   -104.00 -79.00   0.50   14.00    -- -100.00 -45.00 -30.00   50
 29  ω   -174.00 -78.00   0.50   14.00    -- -100.00 -51.00  82.00  192
 30  ω   -175.00-115.00   0.50   14.00    -- -100.00 -45.00 -30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0157385000
_diffrn_orient_matrix_UB_12      -0.0403158000
_diffrn_orient_matrix_UB_13      0.0271935000
_diffrn_orient_matrix_UB_21      -0.0616241000
_diffrn_orient_matrix_UB_22      0.0180078000
_diffrn_orient_matrix_UB_23      -0.0087335000
_diffrn_orient_matrix_UB_31      -0.0084757000
_diffrn_orient_matrix_UB_32      -0.0557499000
_diffrn_orient_matrix_UB_33      -0.0224532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28972
_reflns_number_total             39089
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2660
_refine_ls_number_reflns         39089
_refine_ls_number_restraints     1048
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1058
_refine_ls_restrained_S_all      1.288
_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)+(0.2200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3227
_refine_ls_wR_factor_ref         0.3413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C179-O7
 1.4 with sigma of 0.01
 C41-C173 = C173-C75
 2.5 with sigma of 0.02
 C1M-C1L = C1L-C63A
 2.5 with sigma of 0.02
 C41-C209 = C209-C75
 2.5 with sigma of 0.02
 C167-C171 = C171-C21
 2.5 with sigma of 0.02
 C167-C39 = C39-C171
 1.5 with sigma of 0.02
 C212-C63A
 1.5 with sigma of 0.02
 C1M-C79A = C79A-C63A
 2.5 with sigma of 0.02
 C198-C185 = C185-C200
 1.5 with sigma of 0.02
 C43-C173
 1.5 with sigma of 0.02
 C173-C77
 2.5 with sigma of 0.02
 C179-Ti5
 3.1 with sigma of 0.02
 C208-C198
 1.5 with sigma of 0.02
 C155-C5 = C5-C151
 1.5 with sigma of 0.02
 C210-C198
 2.5 with sigma of 0.02
 O25-C5
 1.4 with sigma of 0.02
 C210-C1J = C1J-C198
 2.5 with sigma of 0.02
 C125-C137
 1.5 with sigma of 0.02
 C177-C125 = C125-C37
 1.5 with sigma of 0.02
 C199-C185
 1.5 with sigma of 0.02
 C209-C43A
 1.5 with sigma of 0.02
 C1J-C208 = C208-C210
 1.5 with sigma of 0.02
 C208-C91A
 1.5 with sigma of 0.02
 C1M-C212 = C212-C1L
 1.5 with sigma of 0.02
 C161-C85
 2.5 with sigma of 0.02
 C73A-C79A = C79A-C201
 1.4 with sigma of 0.02
 C1L-C79A
 2.5 with sigma of 0.02
 C212-C79A
 1.5 with sigma of 0.02
 C212-C201
 2.5 with sigma of 0.02
 C1L-C201
 2.8 with sigma of 0.02
 C201-C73A
 2.5 with sigma of 0.02
 C149-C83 = C83-C169
 1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C75) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C173)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C171) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C185) \\sim Ueq,
Uanis(C199) \\sim Ueq, Uanis(C198) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C45A)
\\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C214) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C39) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C171)
\\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C1K) \\sim Ueq,
Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C63A) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C1L)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C179) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C91)
\\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C151) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N10) \\sim Ueq, Uanis(C196) \\sim Ueq, Uanis(C197) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C85) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C169) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C137) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C153) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C147) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1J) \\sim Ueq, Uanis(C210) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C165) \\sim Ueq, Uanis(C202) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C209) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C79A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C208) \\sim Ueq, Uanis(C205) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C161)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C11, C13, C21, C25, C29, C35, C39, C41, C43, C45, C69, C71, C75, C77, C85,
 C101, C107, C121, C128, C131, C133, C147, C153, C161, C164, C167, C171, C173,
 C181, C185, C198, C199, C200
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1J, C41, C43, C43A, C75, C77, C77A, C91, C91A, C173, C185, C198, C199, C200,
 C205, C208, C209, C210
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O13, C1A, C1L, C1M, C9, C9A, C63, C63A, C73, C73A, C79, C79A, C135, C141,
 C143, C145, C157, C159, C175, C201, C212
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1K, C21, C21A, C29, C29A, C39, C39A, C167, C171, C211
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1J, C198, C208, C210
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, C5, C151, C155
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C25, C45, C89, C91, C179, C181, C183
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, C196, C197
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21, C87, C165, C202, C203
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O29, C83, C149, C169
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C35, C67, C71, C81, C85, C93, C161
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=
 Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(C1H)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=
 Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=Sof(C1L)=
 Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=Sof(C9A)=
 Sof(C11A)=Sof(H11A)=Sof(C13A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C21A)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C29A)=
 Sof(C39A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C43A)=Sof(C45A)=Sof(C63A)=
 Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C73A)=
 Sof(H73A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C77A)=Sof(C79A)=Sof(C89A)=
 Sof(C91A)=Sof(C175)=Sof(H19H)=Sof(H19I)=Sof(H19J)=Sof(C201)=Sof(H201)=
 Sof(C204)=Sof(C205)=Sof(H205)=Sof(C206)=Sof(C207)=Sof(C208)=Sof(C209)=
 Sof(H20I)=Sof(H20J)=Sof(H20K)=Sof(C210)=Sof(H21G)=Sof(H21H)=Sof(H21I)=
 Sof(C211)=Sof(H21J)=Sof(H21K)=Sof(H21L)=Sof(C212)=1-FVAR(1)
 Sof(C9)=Sof(C11)=Sof(H11)=Sof(C13)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C29)=Sof(C39)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C43)=Sof(C63)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(C73)=Sof(H73)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C77)=Sof(C79)=Sof(H79A)=
 Sof(H79B)=Sof(H79C)=Sof(C89)=Sof(C179)=Sof(C45)=Sof(C181)=Sof(H181)=Sof(C91)=
 Sof(C183)=Sof(H183)=Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(C107)=Sof(C121)=
 Sof(C128)=Sof(C131)=Sof(C133)=Sof(H133)=Sof(C135)=Sof(C141)=Sof(C143)=
 Sof(C145)=Sof(H145)=Sof(C147)=Sof(H147)=Sof(C153)=Sof(H153)=Sof(C157)=
 Sof(H15J)=Sof(H15K)=Sof(H15L)=Sof(C159)=Sof(H15M)=Sof(H15N)=Sof(H15O)=
 Sof(C164)=Sof(C167)=Sof(H16O)=Sof(H16P)=Sof(H16Q)=Sof(C171)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C173)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C185)=
 Sof(H19E)=Sof(H19F)=Sof(H19G)=Sof(C199)=Sof(H19K)=Sof(H19L)=Sof(H19M)=
 Sof(C200)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(H83A)=Sof(O29A)=1-FVAR(2)
 Sof(O29)=Sof(H83)=FVAR(2)
 Sof(H49A)=Sof(C214)=Sof(H21O)=Sof(H21P)=Sof(H21Q)=1-FVAR(3)
 Sof(H49)=Sof(C163)=Sof(H16I)=Sof(H16J)=Sof(H16K)=FVAR(3)
 Fixed Sof: C87(0.5) H87A(0.5) H87B(0.5) C165(0.5) H16L(0.5) H16M(0.5)
 H16N(0.5) C202(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C203(0.5) H20G(0.5)
 H20H(0.5) C189(0.5) H18H(0.5) H18I(0.5) H18J(0.5)
5.a Riding coordinates:
 C41(H41A,H41B,H41C), C41(H41D,H41E,H41F), C63A(H63A,H63B,H63C), C75(H75A,H75B,
 H75C), C75(H75D,H75E,H75F), C171(H17D,H17E,H17F), C173(H17G,H17H,H17I),
 C198(H19E,H19F,H19G), C198(H19H,H19I,H19J)
5.b Ternary CH refined with riding coordinates:
 C5(H5), C49(H49), C49(H49A), C83(H83), C83(H83A), C119(H119), C130(H130)
5.c Secondary CH2 refined with riding coordinates:
 C1I(H1IA,H1IB), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C19A(H19C,
 H19D), C25(H25A,H25B), C25A(H25C,H25D), C69(H69A,H69B), C69A(H69C,H69D),
 C82(H82A,H82B), C87(H87A,H87B), C101(H10A,H10B), C114(H11H,H11I), C126(H12D,
 H12E), C140(H14A,H14B), C182(H18C,H18D), C203(H20G,H20H), C213(H21M,H21N)
5.d Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C1C(H1C), C1D(H1D), C1F(H1F), C3(H3), C11(H11), C11A(H11A),
 C22(H22), C23(H23), C24(H24), C27(H27), C36(H36), C40(H40), C44(H44), C53(H53),
  C56(H56), C61(H61), C62(H62), C70(H70), C73(H73), C73A(H73A), C74(H74),
 C78(H78), C84(H84), C88(H88), C181(H181), C183(H183), C90(H90), C92(H92),
 C94(H94), C99(H99), C104(H104), C108(H108), C109(H109), C133(H133), C136(H136),
  C138(H138), C145(H145), C146(H146), C147(H147), C148(H148), C150(H150),
 C153(H153), C154(H154), C158(H158), C162(H162), C166(H166), C168(H168),
 C170(H170), C178(H178), C184(H184), C201(H201), C205(H205)
5.e Fitted hexagon refined as free rotating group:
 C89(C179,C45,C181,C91,C183)
5.f Idealised Me refined as rotating group:
 C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,
 H1MC), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,
 H21B,H21C), C21A(H21D,H21E,H21F), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C79(H79A,
 H79B,H79C), C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C103(H10C,H10D,H10E),
 C111(H11B,H11C,H11D), C113(H11E,H11F,H11G), C115(H11J,H11K,H11L), C117(H11M,
 H11N,H11O), C123(H12A,H12B,H12C), C127(H12F,H12G,H12H), C129(H12I,H12J,H12K),
 C137(H13A,H13B,H13C), C139(H13D,H13E,H13F), C149(H14C,H14D,H14E), C151(H15D,
 H15E,H15F), C155(H15G,H15H,H15I), C157(H15J,H15K,H15L), C159(H15M,H15N,H15O),
 C160(H16C,H16D,H16E), C161(H16F,H16G,H16H), C163(H16I,H16J,H16K), C165(H16L,
 H16M,H16N), C167(H16O,H16P,H16Q), C169(H16R,H16S,H16T), C174(H17J,H17K,H17L),
 C176(H17M,H17N,H17O), C177(H17P,H17Q,H17R), C199(H19K,H19L,H19M), C200(H20A,
 H20B,H20C), C202(H20D,H20E,H20F), C209(H20I,H20J,H20K), C210(H21G,H21H,H21I),
 C211(H21J,H21K,H21L), C187(H18E,H18F,H18G), C189(H18H,H18I,H18J), C191(H19N,
 H19O,H19P), C193(H19Q,H19R,H19S), C195(H19T,H19U,H19V), C197(H19W,H19X,H19Y),
 C214(H21O,H21P,H21Q)
;
_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 0.66260(4) 0.25275(4) 0.42969(2) 0.0502(2) Uani 1 1 d . . . . .
Ti2 Ti 0.75751(4) 0.66892(4) 0.57984(2) 0.0659(3) Uani 1 1 d . . . . .
Ti3 Ti 0.45962(4) 0.31308(4) 0.64724(2) 0.0558(2) Uani 1 1 d . . . . .
Ti4 Ti 0.60948(4) 0.26388(3) 0.66062(2) 0.0512(2) Uani 1 1 d . . . . .
Ti5 Ti 0.82176(5) 0.52288(4) 0.61140(2) 0.0649(3) Uani 1 1 d D . . . .
Ti6 Ti 0.75052(4) 0.23641(4) 0.50710(2) 0.0515(2) Uani 1 1 d . . . . .
O1 O 0.58189(14) 0.26352(14) 0.61297(7) 0.0543(7) Uani 1 1 d . . . . .
O2 O 0.74112(16) 0.52310(16) 0.62184(10) 0.0715(10) Uani 1 1 d . . . . .
O3 O 0.75066(19) 0.5962(2) 0.54780(10) 0.0909(13) Uani 1 1 d . . . . .
O4 O 0.48984(15) 0.27412(15) 0.60820(7) 0.0578(8) Uani 1 1 d . . . . .
O5 O 0.70529(17) 0.61242(18) 0.60327(9) 0.0718(9) Uani 1 1 d . . . . .
O6 O 0.67207(13) 0.26949(14) 0.51219(7) 0.0520(7) Uani 1 1 d . . . . .
O7 O 0.8285(3) 0.43972(19) 0.62157(14) 0.1110(18) Uani 1 1 d D . . . .
O8 O 0.72256(14) 0.16201(14) 0.51953(7) 0.0552(7) Uani 1 1 d . . . . .
O9 O 0.81411(15) 0.21214(18) 0.49493(7) 0.0649(9) Uani 1 1 d . . . . .
O10 O 0.61423(14) 0.25985(15) 0.46711(7) 0.0549(7) Uani 1 1 d . . . . .
O11 O 0.84548(17) 0.54855(18) 0.65008(8) 0.0739(10) Uani 1 1 d . . . . .
O12 O 0.52236(16) 0.27219(14) 0.67293(7) 0.0577(8) Uani 1 1 d . . . . .
O13 O 0.8844(2) 0.5252(2) 0.59295(13) 0.0977(14) Uani 1 1 d . . . . .
O14 O 0.71459(13) 0.20347(14) 0.45918(7) 0.0534(7) Uani 1 1 d . . . . .
O15 O 0.60844(16) 0.35878(14) 0.65112(8) 0.0634(8) Uani 1 1 d . . . . .
O16 O 0.70211(15) 0.26555(16) 0.39845(8) 0.0622(8) Uani 1 1 d . . . . .
O17 O 0.82173(16) 0.62393(15) 0.60149(8) 0.0631(8) Uani 1 1 d . . . . .
O18 O 0.68364(15) 0.24816(14) 0.65630(7) 0.0553(7) Uani 1 1 d . . . . .
O19 O 0.51828(17) 0.38083(15) 0.64005(8) 0.0676(9) Uani 1 1 d . . . . .
O20 O 0.59521(15) 0.18321(13) 0.66458(7) 0.0552(7) Uani 1 1 d . . . . .
O21 O 0.40760(17) 0.25488(17) 0.64427(10) 0.0717(9) Uani 1 1 d . . . . .
O22 O 0.62791(15) 0.28693(14) 0.70167(7) 0.0586(8) Uani 1 1 d . . . . .
O23 O 0.4332(2) 0.35881(19) 0.67580(8) 0.0803(11) Uani 1 1 d . . . . .
O24 O 0.78410(14) 0.25436(14) 0.54774(7) 0.0545(7) Uani 1 1 d . . . . .
O25 O 0.7453(2) 0.7266(2) 0.60790(14) 0.117(2) Uani 1 1 d D . . . .
O26 O 0.62054(14) 0.18941(14) 0.41306(7) 0.0563(7) Uani 1 1 d . . . . .
O27 O 0.7821(3) 0.5068(2) 0.56675(10) 0.119(2) Uani 1 1 d . . . . .
O28 O 0.75891(14) 0.32423(16) 0.49220(8) 0.0602(8) Uani 1 1 d . . . . .
O29 O 0.7889(4) 0.7207(8) 0.5579(4) 0.099(5) Uani 0.76(4) 1 d . . P A 1
O30 O 0.69521(15) 0.33606(15) 0.45037(7) 0.0581(8) Uani 1 1 d . . . . .
N1 N 0.40662(17) 0.68337(17) 0.59050(8) 0.0534(9) Uani 1 1 d . . . . .
N2 N 0.5912(2) 0.63275(19) 0.39101(9) 0.0634(10) Uani 1 1 d . . . . .
N4 N 0.32345(19) 0.3136(2) 0.45014(10) 0.0663(11) Uani 1 1 d . . . . .
C1 C 0.6394(2) 0.08511(19) 0.66844(9) 0.0512(10) Uani 1 1 d . . . . .
C1A C 0.9602(6) 0.5680(9) 0.5676(3) 0.097(4) Uani 0.489(5) 1 d . . P B 2
C1B C 0.9369(7) 0.4147(7) 0.6980(3) 0.096(4) Uani 0.489(5) 1 d . U P B 2
H1B H 0.937226 0.416560 0.719730 0.115 Uiso 0.489(5) 1 calc R U P B 2
C1C C 0.8692(8) 0.5421(7) 0.7368(3) 0.096(5) Uani 0.489(5) 1 d . . P B 2
H1C H 0.871236 0.512014 0.752476 0.115 Uiso 0.489(5) 1 calc R U P B 2
C1D C 0.8701(9) 0.6462(7) 0.7216(3) 0.090(5) Uani 0.489(5) 1 d . . P B 2
H1D H 0.874203 0.687661 0.727126 0.109 Uiso 0.489(5) 1 calc R U P B 2
C1E C 0.8538(7) 0.6313(6) 0.6894(3) 0.062(3) Uani 0.489(5) 1 d . . P B 2
C1F C 0.9691(6) 0.6951(8) 0.6068(6) 0.070(5) Uani 0.489(5) 1 d . . P B 2
H1F H 0.999421 0.698125 0.595618 0.084 Uiso 0.489(5) 1 calc R U P B 2
C1G C 0.8745(11) 0.6561(14) 0.6118(7) 0.044(5) Uani 0.489(5) 1 d . . P B 2
C1H C 0.8802(8) 0.6859(8) 0.6410(6) 0.063(5) Uani 0.489(5) 1 d . . P B 2
C1I C 0.8381(8) 0.6802(7) 0.6633(5) 0.071(4) Uani 0.489(5) 1 d . . P B 2
H1IA H 0.802518 0.669186 0.651587 0.085 Uiso 0.489(5) 1 calc R U P B 2
H1IB H 0.833823 0.719971 0.673173 0.085 Uiso 0.489(5) 1 calc R U P B 2
C1J C 1.0008(14) 0.3025(15) 0.7206(8) 0.230(9) Uani 0.489(5) 1 d D U P B 2
H1JA H 1.009023 0.303240 0.743127 0.346 Uiso 0.489(5) 1 calc R U P B 2
H1JB H 1.013087 0.264012 0.712703 0.346 Uiso 0.489(5) 1 calc R U P B 2
H1JC H 0.961428 0.306816 0.714637 0.346 Uiso 0.489(5) 1 calc R U P B 2
C1K C 1.0100(10) 0.8284(10) 0.6462(6) 0.132(6) Uani 0.489(5) 1 d . U P B 2
H1KA H 0.982330 0.833565 0.628163 0.198 Uiso 0.489(5) 1 calc R U P B 2
H1KB H 1.042024 0.853068 0.643581 0.198 Uiso 0.489(5) 1 calc R U P B 2
H1KC H 0.994993 0.841184 0.664831 0.198 Uiso 0.489(5) 1 calc R U P B 2
C1L C 1.1291(7) 0.5620(10) 0.5601(7) 0.148(8) Uani 0.489(5) 1 d D U P B 2
H1LA H 1.153766 0.553959 0.579082 0.221 Uiso 0.489(5) 1 calc R U P B 2
H1LB H 1.102926 0.593454 0.564018 0.221 Uiso 0.489(5) 1 calc R U P B 2
H1LC H 1.150357 0.575809 0.543946 0.221 Uiso 0.489(5) 1 calc R U P B 2
C1M C 1.1283(11) 0.4462(11) 0.5614(10) 0.170(11) Uani 0.489(5) 1 d D U P B 2
H1MA H 1.161492 0.457115 0.575051 0.255 Uiso 0.489(5) 1 calc R U P B 2
H1MB H 1.138063 0.422626 0.543920 0.255 Uiso 0.489(5) 1 calc R U P B 2
H1MC H 1.104533 0.421977 0.572909 0.255 Uiso 0.489(5) 1 calc R U P B 2
C2 C 0.6764(4) 0.4166(5) 0.7707(2) 0.121(3) Uani 1 1 d . . . . .
C3 C 0.3796(3) 0.2495(3) 0.48686(13) 0.0702(14) Uani 1 1 d . . . . .
H3 H 0.383480 0.212319 0.497827 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5921(2) 0.12132(19) 0.66976(9) 0.0503(10) Uani 1 1 d . . . . .
C5 C 0.7240(7) 0.7634(6) 0.6308(4) 0.183(5) Uani 1 1 d D U . . .
H5 H 0.756252 0.765862 0.647116 0.219 Uiso 1 1 calc R U . . .
C6 C 0.6715(2) 0.1486(2) 0.56279(10) 0.0521(10) Uani 1 1 d . . . . .
C7 C 0.8136(4) 0.1525(4) 0.78849(16) 0.107(2) Uani 1 1 d . . . . .
H7A H 0.816991 0.196467 0.791058 0.160 Uiso 1 1 calc R U . . .
H7B H 0.837998 0.132267 0.804784 0.160 Uiso 1 1 calc R U . . .
H7C H 0.775840 0.140362 0.789839 0.160 Uiso 1 1 calc R U . . .
C8 C 0.5350(2) 0.26884(19) 0.59689(9) 0.0484(10) Uani 1 1 d . . . . .
C9 C 0.8869(5) 0.4559(5) 0.5470(3) 0.071(3) Uani 0.511(5) 1 d . . P B 1
C9A C 0.9666(7) 0.4569(10) 0.5861(5) 0.110(5) Uani 0.489(5) 1 d . . P B 2
C10 C 0.6776(2) 0.1392(2) 0.53082(10) 0.0537(10) Uani 1 1 d . . . . .
C11 C 0.9425(6) 0.6911(6) 0.6448(3) 0.059(3) Uani 0.511(5) 1 d . . P B 1
H11 H 0.954915 0.704896 0.665038 0.071 Uiso 0.511(5) 1 calc R U P B 1
C11A C 0.9290(7) 0.7169(7) 0.6523(4) 0.073(4) Uani 0.489(5) 1 d . . P B 2
H11A H 0.931114 0.733592 0.672406 0.088 Uiso 0.489(5) 1 calc R U P B 2
C12 C 0.6244(2) 0.2665(2) 0.49674(10) 0.0497(10) Uani 1 1 d . . . . .
C13 C 0.8694(6) 0.5484(7) 0.6783(3) 0.060(3) Uani 0.511(5) 1 d . U P B 1
C13A C 0.8486(6) 0.5700(6) 0.6828(3) 0.056(3) Uani 0.489(5) 1 d . . P B 2
C14 C 0.5317(2) 0.2697(2) 0.56156(9) 0.0502(10) Uani 1 1 d . . . . .
C15 C 0.6311(4) -0.0935(4) 0.7109(3) 0.136(4) Uani 1 1 d . . . . .
H15A H 0.623054 -0.132104 0.720451 0.204 Uiso 1 1 calc R U . . .
H15B H 0.639102 -0.062713 0.727008 0.204 Uiso 1 1 calc R U . . .
H15C H 0.662678 -0.098434 0.699730 0.204 Uiso 1 1 calc R U . . .
C16 C 0.7122(2) 0.1896(2) 0.58287(10) 0.0559(10) Uani 1 1 d . . . . .
H16A H 0.702701 0.189101 0.604210 0.067 Uiso 1 1 calc R U . . .
H16B H 0.707128 0.231609 0.575109 0.067 Uiso 1 1 calc R U . . .
C17 C 0.8766(5) 0.0770(5) 0.66020(18) 0.135(3) Uani 1 1 d . U . . .
H17A H 0.888906 0.043529 0.674057 0.202 Uiso 1 1 calc R U . . .
H17B H 0.839396 0.088577 0.663320 0.202 Uiso 1 1 calc R U . . .
H17C H 0.900979 0.111753 0.664676 0.202 Uiso 1 1 calc R U . . .
C18 C 0.6907(2) 0.1122(2) 0.65848(10) 0.0534(10) Uani 1 1 d . . . . .
H18A H 0.680421 0.134436 0.638909 0.064 Uiso 1 1 calc R U . . .
H18B H 0.715078 0.078632 0.654088 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8756(6) 0.3996(6) 0.5659(3) 0.083(3) Uani 0.511(5) 1 d . . P B 1
H19A H 0.885491 0.363843 0.554160 0.100 Uiso 0.511(5) 1 calc R U P B 1
H19B H 0.835662 0.397746 0.566280 0.100 Uiso 0.511(5) 1 calc R U P B 1
C19A C 0.9397(8) 0.4059(9) 0.5993(6) 0.128(8) Uani 0.489(5) 1 d . . P B 2
H19C H 0.958959 0.368394 0.594603 0.154 Uiso 0.489(5) 1 calc R U P B 2
H19D H 0.902026 0.403051 0.588512 0.154 Uiso 0.489(5) 1 calc R U P B 2
C20 C 0.5749(2) 0.2712(2) 0.51373(10) 0.0505(10) Uani 1 1 d . . . . .
C21 C 1.0685(9) 0.7222(10) 0.5997(6) 0.133(6) Uani 0.511(5) 1 d D U P B 1
H21A H 1.102712 0.745040 0.603420 0.200 Uiso 0.511(5) 1 calc R U P B 1
H21B H 1.047666 0.735833 0.580265 0.200 Uiso 0.511(5) 1 calc R U P B 1
H21C H 1.076577 0.678987 0.598257 0.200 Uiso 0.511(5) 1 calc R U P B 1
C21A C 1.0703(11) 0.7611(13) 0.6252(7) 0.148(7) Uani 0.489(5) 1 d . U P B 2
H21D H 1.084821 0.719949 0.624442 0.222 Uiso 0.489(5) 1 calc R U P B 2
H21E H 1.100067 0.789201 0.632022 0.222 Uiso 0.489(5) 1 calc R U P B 2
H21F H 1.052815 0.772849 0.604680 0.222 Uiso 0.489(5) 1 calc R U P B 2
C22 C 0.5794(2) 0.26821(19) 0.54699(9) 0.0486(9) Uani 1 1 d . . . . .
H22 H 0.614235 0.265282 0.558954 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5999(3) 0.5697(3) 0.43688(14) 0.0808(16) Uani 1 1 d . . . . .
H23 H 0.582508 0.550035 0.452303 0.097 Uiso 1 1 calc R U . . .
C24 C 0.3991(2) 0.6266(2) 0.60096(10) 0.0568(11) Uani 1 1 d . . . . .
H24 H 0.362909 0.613468 0.602343 0.068 Uiso 1 1 calc R U . . .
C25 C 0.8678(7) 0.4324(10) 0.6843(4) 0.063(3) Uani 0.511(5) 1 d . U P B 1
H25A H 0.828417 0.432065 0.676460 0.075 Uiso 0.511(5) 1 calc R U P B 1
H25B H 0.873544 0.403431 0.701755 0.075 Uiso 0.511(5) 1 calc R U P B 1
C25A C 0.8421(7) 0.4600(6) 0.6955(3) 0.085(4) Uani 0.489(5) 1 d . . P B 2
H25C H 0.807261 0.458665 0.681522 0.102 Uiso 0.489(5) 1 calc R U P B 2
H25D H 0.837559 0.435751 0.714079 0.102 Uiso 0.489(5) 1 calc R U P B 2
C26 C 0.5815(2) 0.4604(2) 0.63440(10) 0.0586(12) Uani 1 1 d . . . . .
C27 C 0.6218(4) 0.3992(3) 0.76345(17) 0.104(3) Uani 1 1 d . . . . .
H27 H 0.595518 0.415880 0.775063 0.125 Uiso 1 1 calc R U . . .
C28 C 0.5452(2) 0.5612(2) 0.61735(10) 0.0548(11) Uani 1 1 d . . . . .
C29 C 0.9786(8) 0.6972(12) 0.6224(5) 0.083(5) Uani 0.511(5) 1 d . . P B 1
C29A C 0.9741(8) 0.7251(10) 0.6366(6) 0.106(6) Uani 0.489(5) 1 d . . P B 2
C30 C 0.5325(2) 0.0643(2) 0.56860(11) 0.0611(12) Uani 1 1 d . . . . .
C31 C 0.3506(4) 0.4024(5) 0.6935(2) 0.124(3) Uani 1 1 d . . . . .
H31A H 0.336221 0.420701 0.673700 0.186 Uiso 1 1 calc R U . . .
H31B H 0.338528 0.426024 0.710393 0.186 Uiso 1 1 calc R U . . .
H31C H 0.337184 0.360811 0.694370 0.186 Uiso 1 1 calc R U . . .
C32 C 0.5834(2) 0.0912(2) 0.55473(10) 0.0567(11) Uani 1 1 d . . . . .
C33 C 0.8193(4) -0.0693(4) 0.4481(2) 0.120(3) Uani 1 1 d . . . . .
H33A H 0.843530 -0.034502 0.446946 0.180 Uiso 1 1 calc R U . . .
H33B H 0.832042 -0.103209 0.436476 0.180 Uiso 1 1 calc R U . . .
H33C H 0.819580 -0.081197 0.469770 0.180 Uiso 1 1 calc R U . . .
C34 C 0.5419(2) 0.0974(2) 0.67593(10) 0.0552(11) Uani 1 1 d . . . . .
C35 C 0.7421(6) 0.4977(6) 0.7929(3) 0.155(4) Uani 1 1 d . U . . .
H35A H 0.744227 0.532852 0.806712 0.233 Uiso 1 1 calc R U . . .
H35B H 0.738186 0.511401 0.771432 0.233 Uiso 1 1 calc R U . . .
H35C H 0.775457 0.473557 0.797360 0.233 Uiso 1 1 calc R U . . .
C36 C 0.6245(2) 0.1241(2) 0.57421(10) 0.0551(10) Uani 1 1 d . . . . .
H36 H 0.620403 0.129682 0.595338 0.066 Uiso 1 1 calc R U . . .
C37 C 1.0173(5) 0.0675(7) 0.4482(3) 0.175(5) Uani 1 1 d D U . . .
H37A H 0.998415 0.031339 0.454353 0.263 Uiso 1 1 calc R U . . .
H37B H 1.054109 0.056441 0.444148 0.263 Uiso 1 1 calc R U . . .
H37C H 0.996993 0.084719 0.429493 0.263 Uiso 1 1 calc R U . . .
C38 C 0.7006(2) 0.5605(2) 0.61459(12) 0.0632(13) Uani 1 1 d . . . . .
C39 C 1.0316(6) 0.7341(7) 0.6290(4) 0.091(3) Uani 0.511(5) 1 d D U P B 1
C39A C 1.0263(9) 0.7631(10) 0.6491(6) 0.117(4) Uani 0.489(5) 1 d . U P B 2
C40 C 0.5906(2) 0.0849(2) 0.52318(11) 0.0568(11) Uani 1 1 d . . . . .
H40 H 0.563765 0.063609 0.509821 0.068 Uiso 1 1 calc R U . . .
C41 C 0.9171(6) 0.5425(7) 0.7978(3) 0.173(4) Uani 1 1 d D U . . .
H41A H 0.939388 0.525649 0.815988 0.259 Uiso 0.511(5) 1 d R U P B 1
H41B H 0.893448 0.510809 0.787698 0.259 Uiso 0.511(5) 1 d R U P B 1
H41C H 0.894568 0.575529 0.804218 0.259 Uiso 0.511(5) 1 d R U P B 1
H41D H 0.943048 0.546889 0.816648 0.259 Uiso 0.489(5) 1 d R U P B 2
H41E H 0.931118 0.512989 0.784068 0.259 Uiso 0.489(5) 1 d R U P B 2
H41F H 0.881958 0.528499 0.803278 0.259 Uiso 0.489(5) 1 d R U P B 2
C42 C 0.4996(2) 0.1838(2) 0.70337(11) 0.0577(11) Uani 1 1 d . . . . .
C43 C 0.9506(9) 0.5671(11) 0.7763(5) 0.145(4) Uani 0.511(5) 1 d D U P B 1
C43A C 0.9073(9) 0.6165(11) 0.7787(4) 0.134(3) Uani 0.489(5) 1 d D . P B 2
C44 C 0.6344(2) 0.0222(2) 0.67505(10) 0.0568(11) Uani 1 1 d . . . . .
H44 H 0.665245 -0.003335 0.674712 0.068 Uiso 1 1 calc R U . . .
C45A C 0.8871(8) 0.4320(9) 0.6792(5) 0.074(5) Uani 0.489(5) 1 d . U P B 2
C46 C 0.4748(2) 0.2810(2) 0.51129(10) 0.0558(11) Uani 1 1 d . . . . .
C47 C 0.9650(3) 0.1392(4) 0.47985(15) 0.0847(17) Uani 1 1 d . . . . .
C48 C 0.6446(2) 0.5398(2) 0.62129(12) 0.0613(12) Uani 1 1 d . . . . .
C49 C 0.7351(3) 0.2889(4) 0.37649(15) 0.095(2) Uani 1 1 d . . . . .
H49 H 0.757332 0.252664 0.372364 0.114 Uiso 0.802(17) 1 calc R U P C 1
H49A H 0.709341 0.316833 0.363855 0.114 Uiso 0.198(17) 1 calc R U P C 2
C50 C 0.5844(2) -0.0036(2) 0.68216(10) 0.0586(11) Uani 1 1 d . . . . .
C51 C 0.7607(3) 0.5394(3) 0.54538(14) 0.0818(17) Uani 1 1 d . . . . .
C52 C 0.4205(2) 0.2920(2) 0.49142(10) 0.0578(11) Uani 1 1 d . . . . .
C53 C 0.6452(3) 0.6248(3) 0.39025(17) 0.0886(18) Uani 1 1 d . . . . .
H53 H 0.661075 0.641813 0.373552 0.106 Uiso 1 1 calc R U . . .
C54 C 0.7257(2) 0.4244(2) 0.47911(11) 0.0563(11) Uani 1 1 d . . . . .
C55 C 0.5841(4) 0.1876(3) 0.35835(15) 0.094(2) Uani 1 1 d . . . . .
H55A H 0.546658 0.193928 0.362865 0.142 Uiso 1 1 calc R U . . .
H55B H 0.583354 0.164572 0.339130 0.142 Uiso 1 1 calc R U . . .
H55C H 0.601493 0.226916 0.356082 0.142 Uiso 1 1 calc R U . . .
C56 C 0.5371(2) 0.5011(2) 0.62738(11) 0.0607(12) Uani 1 1 d . . . . .
H56 H 0.501208 0.487784 0.629436 0.073 Uiso 1 1 calc R U . . .
C57 C 0.5475(4) 0.1587(4) 0.81226(16) 0.109(3) Uani 1 1 d . . . . .
H57A H 0.565205 0.121924 0.805873 0.163 Uiso 1 1 calc R U . . .
H57B H 0.543286 0.155863 0.834214 0.163 Uiso 1 1 calc R U . . .
H57C H 0.570086 0.193956 0.808878 0.163 Uiso 1 1 calc R U . . .
C58 C 0.8079(2) 0.2066(2) 0.56609(10) 0.0533(10) Uani 1 1 d . . . . .
C59 C 0.5276(4) -0.0907(3) 0.7014(2) 0.104(3) Uani 1 1 d . . . . .
H59A H 0.496754 -0.087653 0.684973 0.156 Uiso 1 1 calc R U . . .
H59B H 0.521931 -0.062910 0.718221 0.156 Uiso 1 1 calc R U . . .
H59C H 0.530231 -0.132255 0.709337 0.156 Uiso 1 1 calc R U . . .
C60 C 0.5153(2) 0.2459(2) 0.70176(10) 0.0581(11) Uani 1 1 d . . . . .
C61 C 0.7156(4) 0.3896(4) 0.75177(17) 0.107(3) Uani 1 1 d . . . . .
H61 H 0.752850 0.401007 0.755754 0.129 Uiso 1 1 calc R U . . .
C62 C 0.7968(2) 0.1251(2) 0.60296(10) 0.0611(12) Uani 1 1 d . . . . .
H62 H 0.774222 0.102909 0.614944 0.073 Uiso 1 1 calc R U . . .
C63 C 0.8981(7) 0.4980(10) 0.4949(3) 0.084(3) Uani 0.511(5) 1 d . . P B 1
C63A C 1.0950(14) 0.4944(17) 0.5146(5) 0.160(10) Uani 0.489(5) 1 d D U P B 2
H63A H 1.121811 0.463762 0.510553 0.241 Uiso 0.489(5) 1 d R U P B 2
H63B H 1.103541 0.532812 0.505133 0.241 Uiso 0.489(5) 1 d R U P B 2
H63C H 1.058431 0.481082 0.505823 0.241 Uiso 0.489(5) 1 d R U P B 2
C64 C 0.7233(2) 0.1559(2) 0.68200(10) 0.0569(11) Uani 1 1 d . . . . .
C65 C 0.4625(6) 0.1020(4) 0.78897(19) 0.139(4) Uani 1 1 d . . . . .
H65A H 0.430930 0.102633 0.772919 0.208 Uiso 1 1 calc R U . . .
H65B H 0.450794 0.090011 0.808690 0.208 Uiso 1 1 calc R U . . .
H65C H 0.489499 0.073024 0.783292 0.208 Uiso 1 1 calc R U . . .
C66 C 0.6363(2) 0.1092(2) 0.51081(10) 0.0536(10) Uani 1 1 d . . . . .
C67 C 0.9345(5) 0.0388(5) 0.6216(3) 0.142(3) Uani 1 1 d . U . . .
H67A H 0.954283 0.074299 0.615516 0.213 Uiso 1 1 calc R U . . .
H67B H 0.932474 0.008231 0.605235 0.213 Uiso 1 1 calc R U . . .
H67C H 0.953656 0.021873 0.640752 0.213 Uiso 1 1 calc R U . . .
C68 C 0.7734(2) 0.1732(2) 0.58417(10) 0.0563(11) Uani 1 1 d . . . . .
C69 C 0.8829(5) 0.6329(5) 0.5512(2) 0.065(2) Uani 0.511(5) 1 d . U P B 1
H69A H 0.903214 0.660986 0.539199 0.078 Uiso 0.511(5) 1 calc R U P B 1
H69B H 0.843600 0.642655 0.546295 0.078 Uiso 0.511(5) 1 calc R U P B 1
C69A C 0.9243(8) 0.6205(11) 0.5628(3) 0.117(6) Uani 0.489(5) 1 d . . P B 2
H69C H 0.887990 0.606304 0.553387 0.140 Uiso 0.489(5) 1 calc R U P B 2
H69D H 0.938694 0.647530 0.547699 0.140 Uiso 0.489(5) 1 calc R U P B 2
C70 C 0.5388(2) 0.0348(2) 0.68192(11) 0.0594(11) Uani 1 1 d . . . . .
H70 H 0.505061 0.018076 0.685894 0.071 Uiso 1 1 calc R U . . .
C71 C 0.6960(6) 0.4615(6) 0.7978(3) 0.143(3) Uani 1 1 d . U . . .
C72 C 0.8529(2) 0.1090(2) 0.60451(11) 0.0647(13) Uani 1 1 d . . . . .
C73 C 0.8922(6) 0.4527(6) 0.5138(3) 0.088(4) Uani 0.511(5) 1 d . . P B 1
H73 H 0.891265 0.413366 0.505039 0.106 Uiso 0.511(5) 1 calc R U P B 1
C73A C 1.0198(6) 0.4543(7) 0.5748(4) 0.110(4) Uani 0.489(5) 1 d D . P B 2
H73A H 1.040954 0.418368 0.577418 0.131 Uiso 0.489(5) 1 calc R U P B 2
C74 C 0.4795(2) 0.2756(2) 0.54412(10) 0.0534(10) Uani 1 1 d . . . . .
H74 H 0.447710 0.275881 0.554229 0.064 Uiso 1 1 calc R U . . .
C75 C 0.9612(5) 0.6374(6) 0.7822(3) 0.163(3) Uani 1 1 d D U . . .
H75A H 1.000553 0.644861 0.784104 0.244 Uiso 0.511(5) 1 d R U P B 1
H75B H 0.947214 0.650331 0.801114 0.244 Uiso 0.511(5) 1 d R U P B 1
H75C H 0.942894 0.660301 0.764574 0.244 Uiso 0.511(5) 1 d R U P B 1
H75D H 0.965624 0.669161 0.797944 0.244 Uiso 0.489(5) 1 d R U P B 2
H75E H 0.969194 0.654011 0.762444 0.244 Uiso 0.489(5) 1 d R U P B 2
H75F H 0.986364 0.604051 0.788404 0.244 Uiso 0.489(5) 1 d R U P B 2
C76 C 0.7265(2) 0.1410(2) 0.45399(10) 0.0532(10) Uani 1 1 d . . . . .
C77 C 0.9165(9) 0.5608(9) 0.7401(4) 0.117(4) Uani 0.511(5) 1 d D U P B 1
C77A C 0.8803(10) 0.6020(10) 0.7451(3) 0.121(5) Uani 0.489(5) 1 d . . P B 2
C78 C 0.5043(2) 0.6646(2) 0.59880(10) 0.0564(11) Uani 1 1 d . . . . .
H78 H 0.540001 0.680041 0.598428 0.068 Uiso 1 1 calc R U . . .
C79 C 0.9550(10) 0.5148(18) 0.4531(5) 0.179(12) Uani 0.511(5) 1 d . . P B 1
H79A H 0.980759 0.516094 0.472102 0.269 Uiso 0.511(5) 1 calc R U P B 1
H79B H 0.950245 0.555717 0.444426 0.269 Uiso 0.511(5) 1 calc R U P B 1
H79C H 0.969327 0.488173 0.438067 0.269 Uiso 0.511(5) 1 calc R U P B 1
C79A C 1.0403(7) 0.5057(8) 0.5597(6) 0.128(6) Uani 0.489(5) 1 d D U P B 2
C80 C 0.6912(2) 0.5257(2) 0.46155(12) 0.0638(12) Uani 1 1 d . . . . .
C81 C 0.8399(5) 0.0025(5) 0.6250(3) 0.155(3) Uani 1 1 d . U . . .
H81A H 0.846594 -0.022782 0.607446 0.233 Uiso 1 1 calc R U . . .
H81B H 0.801830 0.015969 0.622253 0.233 Uiso 1 1 calc R U . . .
H81C H 0.847258 -0.020906 0.644128 0.233 Uiso 1 1 calc R U . . .
C82 C 0.4919(2) 0.1410(2) 0.67519(11) 0.0572(11) Uani 1 1 d . . . . .
H82A H 0.488204 0.165122 0.655930 0.069 Uiso 1 1 calc R U . . .
H82B H 0.458164 0.117007 0.675442 0.069 Uiso 1 1 calc R U . . .
C83 C 0.8198(7) 0.7229(6) 0.5200(3) 0.176(5) Uani 1 1 d D . . . .
H83 H 0.860225 0.721311 0.525917 0.212 Uiso 0.76(4) 1 calc R U P A 1
H83A H 0.860146 0.721079 0.526204 0.212 Uiso 0.24(4) 1 calc R U P A 2
C84 C 0.6978(2) 0.4632(2) 0.45589(11) 0.0591(11) Uani 1 1 d . . . . .
H84 H 0.683657 0.446677 0.436420 0.071 Uiso 1 1 calc R U . . .
C85 C 0.6504(7) 0.5013(8) 0.8062(4) 0.221(5) Uani 1 1 d D U . . .
H85A H 0.661463 0.519996 0.826390 0.332 Uiso 1 1 calc R U . . .
H85B H 0.617638 0.476816 0.807059 0.332 Uiso 1 1 calc R U . . .
H85C H 0.642636 0.533060 0.790553 0.332 Uiso 1 1 calc R U . . .
C86 C 0.7178(2) 0.2205(2) 0.68053(11) 0.0578(11) Uani 1 1 d . . . . .
C87 C 0.3835(7) 0.2076(7) 0.6250(3) 0.096(4) Uani 0.5 1 d . . P D 3
H87A H 0.412321 0.180548 0.618972 0.115 Uiso 0.5 1 calc R U P D 3
H87B H 0.363284 0.224908 0.605958 0.115 Uiso 0.5 1 calc R U P D 3
C88 C 0.4421(2) 0.5862(2) 0.60985(11) 0.0603(12) Uani 1 1 d . . . . .
H88 H 0.434472 0.546740 0.616804 0.072 Uiso 1 1 calc R U . . .
C89 C 0.9038(4) 0.3916(4) 0.60048(15) 0.081(3) Uani 0.511(5) 1 d G U P B 1
C179 C 0.8761(3) 0.4107(4) 0.6253(2) 0.077(3) Uani 0.511(5) 1 d DG U P B 1
C45 C 0.9025(4) 0.4073(4) 0.65609(17) 0.081(3) Uani 0.511(5) 1 d G U P B 1
C181 C 0.9566(4) 0.3848(5) 0.66206(17) 0.087(3) Uani 0.511(5) 1 d G U P B 1
H181 H 0.974220 0.382527 0.682668 0.104 Uiso 0.511(5) 1 calc R U P B 1
C91 C 0.9842(3) 0.3656(5) 0.6372(2) 0.106(3) Uani 0.511(5) 1 d G U P B 1
C183 C 0.9578(4) 0.3690(5) 0.6064(2) 0.091(3) Uani 0.511(5) 1 d G U P B 1
H183 H 0.976342 0.356213 0.589844 0.109 Uiso 0.511(5) 1 calc R U P B 1
C89A C 0.9367(8) 0.4074(8) 0.6340(6) 0.127(8) Uani 0.489(5) 1 d . . P B 2
C90 C 0.6352(2) 0.4799(2) 0.63177(12) 0.0651(13) Uani 1 1 d . . . . .
H90 H 0.665082 0.453196 0.636971 0.078 Uiso 1 1 calc R U . . .
C91A C 0.9857(12) 0.3952(11) 0.6870(6) 0.159(6) Uani 0.489(5) 1 d D . P B 2
C92 C 0.5226(2) 0.2793(2) 0.49690(10) 0.0568(11) Uani 1 1 d . . . . .
H92 H 0.519541 0.283664 0.475120 0.068 Uiso 1 1 calc R U . . .
C93 C 0.8772(3) 0.0573(3) 0.62679(14) 0.0872(15) Uani 1 1 d . . . . .
C94 C 0.7024(2) 0.0337(2) 0.45619(11) 0.0625(12) Uani 1 1 d . . . . .
H94 H 0.678407 0.003239 0.461768 0.075 Uiso 1 1 calc R U . . .
C95 C 0.6040(3) 0.3574(3) 0.73943(14) 0.0828(18) Uani 1 1 d . . . . .
C96 C 0.5683(3) 0.3944(2) 0.64262(11) 0.0615(13) Uani 1 1 d . . . . .
C97 C 0.4883(4) 0.1659(3) 0.79217(13) 0.0876(19) Uani 1 1 d . . . . .
C98 C 0.7901(2) 0.1638(3) 0.73016(12) 0.0727(14) Uani 1 1 d . . . . .
C99 C 0.3322(3) 0.2604(3) 0.46613(16) 0.0780(16) Uani 1 1 d . . . . .
H99 H 0.305152 0.229710 0.463114 0.094 Uiso 1 1 calc R U . . .
C100 C 0.7267(2) 0.3573(2) 0.47312(10) 0.0551(10) Uani 1 1 d . . . . .
C101 C 0.8565(7) 0.6607(8) 0.6673(4) 0.062(3) Uani 0.511(5) 1 d . . P B 1
H10A H 0.817602 0.654002 0.659309 0.074 Uiso 0.511(5) 1 calc R U P B 1
H10B H 0.859110 0.698991 0.679216 0.074 Uiso 0.511(5) 1 calc R U P B 1
C102 C 0.6568(3) 0.5642(2) 0.43719(13) 0.0667(13) Uani 1 1 d . . . . .
C103 C 0.5900(4) 0.0917(3) 0.39098(14) 0.090(2) Uani 1 1 d . . . . .
H10C H 0.609921 0.072802 0.409370 0.136 Uiso 1 1 calc R U . . .
H10D H 0.591099 0.065084 0.373123 0.136 Uiso 1 1 calc R U . . .
H10E H 0.552012 0.098416 0.394284 0.136 Uiso 1 1 calc R U . . .
C104 C 0.7591(2) 0.1293(2) 0.70618(11) 0.0628(12) Uani 1 1 d . . . . .
H104 H 0.762812 0.086514 0.706555 0.075 Uiso 1 1 calc R U . . .
C105 C 0.7600(3) -0.0518(3) 0.43410(16) 0.090(2) Uani 1 1 d . . . . .
C106 C 0.4973(2) 0.6041(2) 0.60847(10) 0.0532(10) Uani 1 1 d . . . . .
C107 C 0.8996(9) 0.6442(13) 0.5845(5) 0.104(8) Uani 0.511(5) 1 d . . P B 1
C108 C 0.5994(2) 0.5800(2) 0.61452(11) 0.0606(12) Uani 1 1 d . . . . .
H108 H 0.605708 0.620087 0.607998 0.073 Uiso 1 1 calc R U . . .
C109 C 0.6790(3) 0.5926(4) 0.4129(2) 0.100(2) Uani 1 1 d . . . . .
H109 H 0.717003 0.590111 0.411839 0.120 Uiso 1 1 calc R U . . .
C110 C 0.6911(2) 0.0961(2) 0.46206(10) 0.0580(11) Uani 1 1 d . . . . .
C111 C 0.8287(4) 0.0652(4) 0.75551(18) 0.108(3) Uani 1 1 d . . . . .
H11B H 0.791751 0.050082 0.756500 0.162 Uiso 1 1 calc R U . . .
H11C H 0.853525 0.048767 0.772828 0.162 Uiso 1 1 calc R U . . .
H11D H 0.840887 0.052597 0.736003 0.162 Uiso 1 1 calc R U . . .
C112 C 0.7490(3) 0.0169(3) 0.44212(13) 0.0726(15) Uani 1 1 d . . . . .
C113 C 0.5836(5) -0.1080(3) 0.6577(2) 0.111(3) Uani 1 1 d . . . . .
H11E H 0.585923 -0.151571 0.661810 0.167 Uiso 1 1 calc R U . . .
H11F H 0.615667 -0.094902 0.648433 0.167 Uiso 1 1 calc R U . . .
H11G H 0.550518 -0.099266 0.643495 0.167 Uiso 1 1 calc R U . . .
C114 C 0.6369(2) 0.1089(2) 0.47512(10) 0.0587(11) Uani 1 1 d . . . . .
H11H H 0.610031 0.078260 0.466272 0.070 Uiso 1 1 calc R U . . .
H11I H 0.623357 0.148770 0.467140 0.070 Uiso 1 1 calc R U . . .
C115 C 0.4536(5) 0.2088(4) 0.80899(18) 0.118(3) Uani 1 1 d . . . . .
H11J H 0.471305 0.248545 0.811262 0.177 Uiso 1 1 calc R U . . .
H11K H 0.449838 0.192382 0.829444 0.177 Uiso 1 1 calc R U . . .
H11L H 0.417445 0.213055 0.797030 0.177 Uiso 1 1 calc R U . . .
C116 C 0.7403(3) 0.5109(3) 0.51419(12) 0.0732(15) Uani 1 1 d . . . . .
C117 C 0.7560(4) -0.0569(3) 0.39809(17) 0.099(2) Uani 1 1 d . . . . .
H11M H 0.717798 -0.053376 0.388997 0.149 Uiso 1 1 calc R U . . .
H11N H 0.770438 -0.096192 0.392565 0.149 Uiso 1 1 calc R U . . .
H11O H 0.777349 -0.024400 0.390186 0.149 Uiso 1 1 calc R U . . .
C118 C 0.8695(2) 0.1675(3) 0.46030(12) 0.0633(12) Uani 1 1 d . . . . .
C119 C 0.4142(4) 0.4020(4) 0.69693(19) 0.104(2) Uani 1 1 d . . . . .
H119 H 0.428220 0.389341 0.718490 0.125 Uiso 1 1 calc R U . . .
C120 C 0.8645(2) 0.1895(2) 0.49028(11) 0.0589(11) Uani 1 1 d . . . . .
C121 C 0.8777(6) 0.6067(7) 0.6893(3) 0.069(3) Uani 0.511(5) 1 d . U P B 1
C122 C 0.8633(2) 0.1916(2) 0.56572(11) 0.0610(12) Uani 1 1 d . . . . .
C123 C 0.7782(4) 0.3318(5) 0.3915(3) 0.119(3) Uani 1 1 d . . . . .
H12A H 0.760934 0.369564 0.396906 0.179 Uiso 1 1 calc R U . . .
H12B H 0.804472 0.340522 0.377078 0.179 Uiso 1 1 calc R U . . .
H12C H 0.797213 0.313177 0.410236 0.179 Uiso 1 1 calc R U . . .
C124 C 0.5251(3) 0.2813(2) 0.72954(11) 0.0646(13) Uani 1 1 d . . . . .
C125 C 1.0211(4) 0.1137(5) 0.4739(2) 0.120(3) Uani 1 1 d D U . . .
C126 C 0.9002(2) 0.2240(3) 0.54566(12) 0.0635(12) Uani 1 1 d . . . . .
H12D H 0.936457 0.229493 0.557864 0.076 Uiso 1 1 calc R U . . .
H12E H 0.884905 0.264777 0.540667 0.076 Uiso 1 1 calc R U . . .
C127 C 0.7202(5) -0.0944(3) 0.4458(3) 0.124(3) Uani 1 1 d . . . . .
H12F H 0.710309 -0.079270 0.465437 0.186 Uiso 1 1 calc R U . . .
H12G H 0.736791 -0.134519 0.448923 0.186 Uiso 1 1 calc R U . . .
H12H H 0.687340 -0.097141 0.430669 0.186 Uiso 1 1 calc R U . . .
C128 C 0.8709(18) 0.6426(17) 0.6088(9) 0.070(9) Uani 0.511(5) 1 d . . P B 1
C129 C 0.8883(3) 0.1561(5) 0.7543(2) 0.114(3) Uani 1 1 d . . . . .
H12I H 0.896624 0.147293 0.733410 0.172 Uiso 1 1 calc R U . . .
H12J H 0.914135 0.134533 0.769398 0.172 Uiso 1 1 calc R U . . .
H12K H 0.891376 0.199712 0.758142 0.172 Uiso 1 1 calc R U . . .
C130 C 0.6165(2) 0.1523(2) 0.38498(11) 0.0629(12) Uani 1 1 d . . . . .
H130 H 0.654060 0.144557 0.379709 0.075 Uiso 1 1 calc R U . . .
C131 C 0.8831(5) 0.4968(6) 0.6970(3) 0.066(2) Uani 0.511(5) 1 d . U P B 1
C132 C 0.6443(3) 0.3308(2) 0.72269(11) 0.0688(14) Uani 1 1 d . . . . .
C133 C 0.9553(8) 0.6766(8) 0.5918(4) 0.069(3) Uani 0.511(5) 1 d . . P B 1
H133 H 0.975671 0.683676 0.575125 0.083 Uiso 0.511(5) 1 calc R U P B 1
C134 C 0.5815(3) -0.0736(2) 0.68831(13) 0.0672(13) Uani 1 1 d . . . . .
C135 C 0.9013(9) 0.4912(11) 0.4600(4) 0.105(5) Uani 0.511(5) 1 d . . P B 1
C136 C 0.8851(2) 0.1426(3) 0.58598(12) 0.0670(13) Uani 1 1 d . . . . .
H136 H 0.922671 0.132736 0.586805 0.080 Uiso 1 1 calc R U . . .
C137 C 1.0592(5) 0.1013(8) 0.5030(3) 0.179(6) Uani 1 1 d D U . . .
H13A H 1.064495 0.138471 0.515288 0.269 Uiso 1 1 calc R U . . .
H13B H 1.094358 0.087328 0.497667 0.269 Uiso 1 1 calc R U . . .
H13C H 1.043398 0.069985 0.515091 0.269 Uiso 1 1 calc R U . . .
C138 C 0.4593(2) 0.7016(2) 0.58980(10) 0.0547(10) Uani 1 1 d . . . . .
H138 H 0.465549 0.741426 0.582870 0.066 Uiso 1 1 calc R U . . .
C139 C 0.4360(6) 0.4653(4) 0.6916(3) 0.146(4) Uani 1 1 d . . . . .
H13D H 0.475487 0.463194 0.691097 0.218 Uiso 1 1 calc R U . . .
H13E H 0.428328 0.492113 0.708331 0.218 Uiso 1 1 calc R U . . .
H13F H 0.418220 0.481037 0.671824 0.218 Uiso 1 1 calc R U . . .
C140 C 0.7406(3) 0.3257(3) 0.70563(14) 0.0746(15) Uani 1 1 d . . . . .
H14A H 0.728024 0.341349 0.684670 0.089 Uiso 1 1 calc R U . . .
H14B H 0.776764 0.344015 0.712455 0.089 Uiso 1 1 calc R U . . .
C141 C 0.8884(4) 0.5161(5) 0.5590(2) 0.065(2) Uani 0.511(5) 1 d . . P B 1
C142 C 0.7747(2) 0.1251(3) 0.44104(11) 0.0638(13) Uani 1 1 d . . . . .
C143 C 0.8921(5) 0.5676(6) 0.5403(3) 0.072(3) Uani 0.511(5) 1 d . . P B 1
C144 C 0.4982(3) 0.1931(3) 0.76018(12) 0.0712(14) Uani 1 1 d . . . . .
C145 C 0.8968(6) 0.5565(7) 0.5085(3) 0.084(3) Uani 0.511(5) 1 d . . P B 1
H145 H 0.899230 0.590635 0.495536 0.100 Uiso 0.511(5) 1 calc R U P B 1
C146 C 0.4118(3) 0.3487(3) 0.47540(14) 0.0732(14) Uani 1 1 d . . . . .
H146 H 0.438302 0.380051 0.478240 0.088 Uiso 1 1 calc R U . . .
C147 C 0.9002(7) 0.6170(7) 0.7204(3) 0.081(3) Uani 0.511(5) 1 d . U P B 1
H147 H 0.904905 0.656658 0.728684 0.097 Uiso 0.511(5) 1 calc R U P B 1
C148 C 0.7473(2) 0.4493(3) 0.50765(11) 0.0645(12) Uani 1 1 d . . . . .
H148 H 0.766928 0.424097 0.522805 0.077 Uiso 1 1 calc R U . . .
C149 C 0.8049(6) 0.7921(6) 0.5163(4) 0.200(6) Uani 1 1 d D . . . .
H14C H 0.837566 0.815277 0.513302 0.300 Uiso 1 1 calc R U . . .
H14D H 0.790618 0.806499 0.534939 0.300 Uiso 1 1 calc R U . . .
H14E H 0.777085 0.797655 0.498380 0.300 Uiso 1 1 calc R U . . .
C150 C 0.5163(3) 0.2538(3) 0.75790(11) 0.0686(14) Uani 1 1 d . . . . .
H150 H 0.522693 0.277202 0.776249 0.082 Uiso 1 1 calc R U . . .
C151 C 0.7213(6) 0.8303(5) 0.6181(4) 0.181(5) Uani 1 1 d D U . . .
H15D H 0.683128 0.841622 0.611809 0.272 Uiso 1 1 calc R U . . .
H15E H 0.741488 0.832948 0.600264 0.272 Uiso 1 1 calc R U . . .
H15F H 0.737507 0.857864 0.634310 0.272 Uiso 1 1 calc R U . . .
C152 C 0.7477(2) 0.2571(2) 0.70363(13) 0.0655(13) Uani 1 1 d . . . . .
C153 C 0.9059(7) 0.5069(7) 0.7275(3) 0.090(3) Uani 0.511(5) 1 d . U P B 1
H153 H 0.914445 0.472454 0.740156 0.108 Uiso 0.511(5) 1 calc R U P B 1
C154 C 0.7842(3) 0.0642(3) 0.43507(12) 0.0713(15) Uani 1 1 d . . . . .
H154 H 0.815721 0.053927 0.425867 0.086 Uiso 1 1 calc R U . . .
C155 C 0.6801(7) 0.7352(7) 0.6494(4) 0.192(6) Uani 1 1 d D U . . .
H15G H 0.673869 0.762502 0.666311 0.288 Uiso 1 1 calc R U . . .
H15H H 0.693181 0.696067 0.657956 0.288 Uiso 1 1 calc R U . . .
H15I H 0.645965 0.729458 0.635671 0.288 Uiso 1 1 calc R U . . .
C156 C 0.9082(2) 0.1909(2) 0.51434(12) 0.0627(12) Uani 1 1 d . . . . .
C157 C 0.901(3) 0.4082(18) 0.4546(10) 0.27(2) Uani 0.511(5) 1 d . . P B 1
H15J H 0.880360 0.398069 0.434600 0.407 Uiso 0.511(5) 1 calc R U P B 1
H15K H 0.883773 0.388881 0.471150 0.407 Uiso 0.511(5) 1 calc R U P B 1
H15L H 0.938513 0.393616 0.455337 0.407 Uiso 0.511(5) 1 calc R U P B 1
C158 C 0.7823(3) 0.2276(3) 0.72803(13) 0.0745(15) Uani 1 1 d . . . . .
H158 H 0.801229 0.252137 0.743738 0.089 Uiso 1 1 calc R U . . .
C159 C 0.8527(9) 0.5262(16) 0.4410(4) 0.149(10) Uani 0.511(5) 1 d . . P B 1
H15M H 0.861347 0.533915 0.420078 0.223 Uiso 0.511(5) 1 calc R U P B 1
H15N H 0.846910 0.564808 0.451162 0.223 Uiso 0.511(5) 1 calc R U P B 1
H15O H 0.819417 0.501723 0.439891 0.223 Uiso 0.511(5) 1 calc R U P B 1
C160 C 0.5530(3) 0.0138(3) 0.59265(13) 0.0709(14) Uani 1 1 d . . . . .
H16C H 0.571778 -0.017855 0.582411 0.106 Uiso 1 1 calc R U . . .
H16D H 0.521704 -0.003774 0.601151 0.106 Uiso 1 1 calc R U . . .
H16E H 0.578165 0.031641 0.609390 0.106 Uiso 1 1 calc R U . . .
C161 C 0.7150(8) 0.4204(8) 0.8265(4) 0.224(6) Uani 1 1 d D U . . .
H16F H 0.753466 0.409484 0.826456 0.337 Uiso 1 1 calc R U . . .
H16G H 0.692817 0.383548 0.825367 0.337 Uiso 1 1 calc R U . . .
H16H H 0.710761 0.442466 0.845460 0.337 Uiso 1 1 calc R U . . .
C162 C 0.4907(3) 0.1590(3) 0.73275(12) 0.0695(14) Uani 1 1 d . . . . .
H162 H 0.479247 0.118094 0.733664 0.083 Uiso 1 1 calc R U . . .
C163 C 0.7070(6) 0.3015(8) 0.3467(3) 0.142(6) Uani 0.802(17) 1 d . . P C 1
H16I H 0.687286 0.265280 0.338503 0.213 Uiso 0.802(17) 1 calc R U P C 1
H16J H 0.733325 0.313385 0.332796 0.213 Uiso 0.802(17) 1 calc R U P C 1
H16K H 0.681036 0.334576 0.348107 0.213 Uiso 0.802(17) 1 calc R U P C 1
C164 C 0.8903(8) 0.6665(7) 0.6396(4) 0.047(3) Uani 0.511(5) 1 d . . P B 1
C165 C 0.3440(9) 0.1709(9) 0.6428(6) 0.137(7) Uani 0.5 1 d . U P D 3
H16L H 0.362926 0.135360 0.652355 0.206 Uiso 0.5 1 calc R U P D 3
H16M H 0.312410 0.157836 0.628435 0.206 Uiso 0.5 1 calc R U P D 3
H16N H 0.331628 0.196472 0.658898 0.206 Uiso 0.5 1 calc R U P D 3
C166 C 0.7116(3) 0.5493(3) 0.49079(14) 0.0741(15) Uani 1 1 d . . . . .
H166 H 0.706439 0.590816 0.495106 0.089 Uiso 1 1 calc R U . . .
C167 C 1.0616(8) 0.7193(12) 0.6599(5) 0.141(7) Uani 0.511(5) 1 d D U P B 1
H16O H 1.078328 0.679229 0.659233 0.211 Uiso 0.511(5) 1 calc R U P B 1
H16P H 1.036152 0.719428 0.675345 0.211 Uiso 0.511(5) 1 calc R U P B 1
H16Q H 1.090106 0.749670 0.665464 0.211 Uiso 0.511(5) 1 calc R U P B 1
C168 C 0.3630(3) 0.3565(3) 0.45540(13) 0.0737(15) Uani 1 1 d . . . . .
H168 H 0.357248 0.393988 0.444900 0.088 Uiso 1 1 calc R U . . .
C169 C 0.8065(10) 0.6758(9) 0.4929(4) 0.232(8) Uani 1 1 d D U . . .
H16R H 0.783569 0.695114 0.475610 0.348 Uiso 1 1 calc R U . . .
H16S H 0.787077 0.641098 0.500199 0.348 Uiso 1 1 calc R U . . .
H16T H 0.840546 0.661948 0.485930 0.348 Uiso 1 1 calc R U . . .
C170 C 0.9576(2) 0.1656(3) 0.50910(15) 0.0780(15) Uani 1 1 d . . . . .
H170 H 0.987246 0.165713 0.525264 0.094 Uiso 1 1 calc R U . . .
C171 C 1.0235(10) 0.8054(7) 0.6256(6) 0.152(7) Uani 0.511(5) 1 d D U P B 1
H17D H 0.995704 0.818409 0.638296 0.228 Uiso 0.511(5) 1 d R U P B 1
H17E H 1.011784 0.816019 0.603976 0.228 Uiso 0.511(5) 1 d R U P B 1
H17F H 1.058094 0.825679 0.632736 0.228 Uiso 0.511(5) 1 d R U P B 1
C172 C 0.6997(3) 0.3475(3) 0.72801(14) 0.0833(18) Uani 1 1 d . . . . .
C173 C 1.0057(8) 0.5360(11) 0.7731(6) 0.198(7) Uani 0.511(5) 1 d D U P B 1
H17G H 1.032929 0.565413 0.768128 0.297 Uiso 0.511(5) 1 d R U P B 1
H17H H 0.999959 0.505453 0.756767 0.297 Uiso 0.511(5) 1 d R U P B 1
H17I H 1.018779 0.516263 0.792817 0.297 Uiso 0.511(5) 1 d R U P B 1
C174 C 0.5032(3) 0.1145(3) 0.58639(14) 0.0743(14) Uani 1 1 d . . . . .
H17J H 0.530120 0.134425 0.601525 0.111 Uiso 1 1 calc R U . . .
H17K H 0.475029 0.095597 0.597050 0.111 Uiso 1 1 calc R U . . .
H17L H 0.486394 0.144474 0.571601 0.111 Uiso 1 1 calc R U . . .
C175 C 0.9412(6) 0.5190(7) 0.5831(4) 0.089(3) Uani 0.489(5) 1 d . . P B 2
C176 C 0.4895(3) 0.0371(3) 0.54326(13) 0.0728(14) Uani 1 1 d . . . . .
H17M H 0.474880 0.069218 0.529062 0.109 Uiso 1 1 calc R U . . .
H17N H 0.459723 0.018979 0.552941 0.109 Uiso 1 1 calc R U . . .
H17O H 0.506670 0.005968 0.531779 0.109 Uiso 1 1 calc R U . . .
C177 C 1.0491(7) 0.1639(9) 0.4557(6) 0.240(9) Uani 1 1 d D U . . .
H17P H 1.022374 0.180394 0.439286 0.360 Uiso 1 1 calc R U . . .
H17Q H 1.079538 0.145972 0.446538 0.360 Uiso 1 1 calc R U . . .
H17R H 1.062737 0.196377 0.469876 0.360 Uiso 1 1 calc R U . . .
C178 C 0.5692(3) 0.6034(3) 0.41439(15) 0.0805(16) Uani 1 1 d . . . . .
H178 H 0.531114 0.606569 0.415035 0.097 Uiso 1 1 calc R U . . .
C180 C 0.8288(3) 0.1348(4) 0.75741(14) 0.0898(19) Uani 1 1 d . . . . .
C182 C 0.5438(3) 0.3472(3) 0.72898(12) 0.0729(15) Uani 1 1 d . . . . .
H18C H 0.535092 0.362806 0.707660 0.087 Uiso 1 1 calc R U . . .
H18D H 0.522567 0.371248 0.742382 0.087 Uiso 1 1 calc R U . . .
C184 C 0.9203(2) 0.1417(3) 0.45557(13) 0.0726(14) Uani 1 1 d . . . . .
H184 H 0.924745 0.125740 0.435859 0.087 Uiso 1 1 calc R U . . .
C185 C 1.0383(8) 0.3323(8) 0.6465(4) 0.135(4) Uani 0.511(5) 1 d D U P B 1
C198 C 1.0654(6) 0.3345(7) 0.6825(3) 0.178(4) Uani 1 1 d D U . . .
H19E H 1.042220 0.358225 0.694614 0.268 Uiso 0.511(5) 1 d R U P B 1
H19F H 1.101320 0.353735 0.683504 0.268 Uiso 0.511(5) 1 d R U P B 1
H19G H 1.069640 0.293445 0.690994 0.268 Uiso 0.511(5) 1 d R U P B 1
H19H H 1.054460 0.293675 0.675454 0.268 Uiso 0.489(5) 1 d R U P B 2
H19I H 1.104000 0.334245 0.691234 0.268 Uiso 0.489(5) 1 d R U P B 2
H19J H 1.060020 0.362605 0.665034 0.268 Uiso 0.489(5) 1 d R U P B 2
C199 C 1.0284(9) 0.2639(8) 0.6370(6) 0.140(5) Uani 0.511(5) 1 d D U P B 1
H19K H 0.991251 0.252204 0.640058 0.210 Uiso 0.511(5) 1 calc R U P B 1
H19L H 1.054662 0.238327 0.649797 0.210 Uiso 0.511(5) 1 calc R U P B 1
H19M H 1.033137 0.258784 0.615212 0.210 Uiso 0.511(5) 1 calc R U P B 1
C200 C 1.0786(9) 0.3635(12) 0.6272(7) 0.157(6) Uani 0.511(5) 1 d D U P B 1
H20A H 1.058399 0.380675 0.608450 0.236 Uiso 0.511(5) 1 calc R U P B 1
H20B H 1.104906 0.333609 0.621543 0.236 Uiso 0.511(5) 1 calc R U P B 1
H20C H 1.098083 0.395813 0.639420 0.236 Uiso 0.511(5) 1 calc R U P B 1
C201 C 1.0121(6) 0.5629(7) 0.5565(5) 0.110(5) Uani 0.489(5) 1 d D . P B 2
H201 H 1.027638 0.596510 0.547228 0.133 Uiso 0.489(5) 1 calc R U P B 2
C202 C 0.3620(12) 0.2205(13) 0.6887(6) 0.154(8) Uani 0.5 1 d . U P D 4
H20D H 0.367491 0.176558 0.688957 0.231 Uiso 0.5 1 calc R U P D 4
H20E H 0.329599 0.230334 0.698433 0.231 Uiso 0.5 1 calc R U P D 4
H20F H 0.394011 0.240243 0.699997 0.231 Uiso 0.5 1 calc R U P D 4
C203 C 0.3545(6) 0.2417(7) 0.6570(5) 0.099(4) Uani 0.5 1 d . . P D 4
H20G H 0.332208 0.279024 0.655741 0.119 Uiso 0.5 1 calc R U P D 4
H20H H 0.334038 0.210720 0.643823 0.119 Uiso 0.5 1 calc R U P D 4
C204 C 0.8871(6) 0.4255(5) 0.6494(4) 0.076(4) Uani 0.489(5) 1 d . . P B 2
C205 C 0.9842(11) 0.3924(11) 0.6508(7) 0.135(6) Uani 0.489(5) 1 d . U P B 2
H205 H 1.015150 0.380777 0.641343 0.163 Uiso 0.489(5) 1 calc R U P B 2
C206 C 0.8547(7) 0.5245(6) 0.7049(3) 0.079(4) Uani 0.489(5) 1 d . . P B 2
C207 C 0.9169(8) 0.6569(7) 0.5906(4) 0.062(4) Uani 0.489(5) 1 d . . P B 2
C208 C 1.0313(10) 0.3563(11) 0.7065(5) 0.178(6) Uani 0.489(5) 1 d D U P B 2
C209 C 0.8621(8) 0.6412(11) 0.7939(5) 0.180(6) Uani 0.489(5) 1 d D U P B 2
H20I H 0.851857 0.611935 0.808987 0.269 Uiso 0.489(5) 1 calc R U P B 2
H20J H 0.830620 0.649107 0.778331 0.269 Uiso 0.489(5) 1 calc R U P B 2
H20K H 0.873721 0.679088 0.804442 0.269 Uiso 0.489(5) 1 calc R U P B 2
C210 C 1.0628(15) 0.3932(15) 0.7329(6) 0.224(10) Uani 0.489(5) 1 d D U P B 2
H21G H 1.044100 0.431809 0.735000 0.336 Uiso 0.489(5) 1 calc R U P B 2
H21H H 1.099880 0.400973 0.728184 0.336 Uiso 0.489(5) 1 calc R U P B 2
H21I H 1.064464 0.370418 0.752214 0.336 Uiso 0.489(5) 1 calc R U P B 2
C211 C 1.0469(9) 0.7439(10) 0.6790(6) 0.122(6) Uani 0.489(5) 1 d . U P B 2
H21J H 1.018368 0.747460 0.692566 0.184 Uiso 0.489(5) 1 calc R U P B 2
H21K H 1.078101 0.769158 0.687052 0.184 Uiso 0.489(5) 1 calc R U P B 2
H21L H 1.058571 0.701560 0.678357 0.184 Uiso 0.489(5) 1 calc R U P B 2
C212 C 1.0983(8) 0.5038(10) 0.5494(5) 0.127(7) Uani 0.489(5) 1 d D U P B 2
C213 C 0.8197(2) 0.1711(3) 0.43531(11) 0.0636(12) Uani 1 1 d . . . . .
H21M H 0.831438 0.163072 0.414861 0.076 Uiso 1 1 calc R U . . .
H21N H 0.804385 0.212539 0.434951 0.076 Uiso 1 1 calc R U . . .
N5 N 0.6393(6) -0.0933(4) 0.5226(3) 0.164(4) Uani 1 1 d . . . . .
C186 C 0.6637(4) -0.0623(4) 0.5424(3) 0.112(3) Uani 1 1 d . . . . .
C187 C 0.6935(4) -0.0236(4) 0.5674(3) 0.119(3) Uani 1 1 d . . . . .
H18E H 0.686098 0.019177 0.562695 0.178 Uiso 1 1 calc R U . . .
H18F H 0.732803 -0.031151 0.568711 0.178 Uiso 1 1 calc R U . . .
H18G H 0.681082 -0.033633 0.587249 0.178 Uiso 1 1 calc R U . . .
N6 N 0.8126(5) -0.0557(5) 0.5399(3) 0.163(4) Uani 1 1 d . . . . .
C188 C 0.8178(4) -0.0057(4) 0.5304(2) 0.104(2) Uani 1 1 d . . . . .
C189 C 0.8237(4) 0.0556(4) 0.51905(18) 0.0460(18) Uani 0.5 1 d . . P . .
H18H H 0.834692 0.053941 0.498298 0.069 Uiso 0.5 1 calc R U P . .
H18I H 0.851552 0.077103 0.532937 0.069 Uiso 0.5 1 calc R U P . .
H18J H 0.788807 0.076964 0.518258 0.069 Uiso 0.5 1 calc R U P . .
N7 N 0.6915(4) 0.4667(3) 0.3708(2) 0.119(2) Uani 1 1 d . . . . .
C190 C 0.7259(4) 0.4802(4) 0.3562(2) 0.100(2) Uani 1 1 d . . . . .
C191 C 0.7669(4) 0.4970(5) 0.3356(3) 0.124(3) Uani 1 1 d . . . . .
H19N H 0.791381 0.462736 0.333675 0.186 Uiso 1 1 calc R U . . .
H19O H 0.788190 0.531780 0.344361 0.186 Uiso 1 1 calc R U . . .
H19P H 0.748231 0.507771 0.315134 0.186 Uiso 1 1 calc R U . . .
N8 N 0.4288(4) 0.2059(4) 0.41407(18) 0.117(2) Uani 1 1 d . . . . .
C192 C 0.4533(4) 0.1758(3) 0.4332(2) 0.0924(19) Uani 1 1 d . . . . .
C193 C 0.4843(4) 0.1401(3) 0.4571(2) 0.102(2) Uani 1 1 d . . . . .
H19Q H 0.503641 0.107861 0.447587 0.152 Uiso 1 1 calc R U . . .
H19R H 0.459562 0.122200 0.470401 0.152 Uiso 1 1 calc R U . . .
H19S H 0.510809 0.166108 0.469516 0.152 Uiso 1 1 calc R U . . .
N9 N 0.6713(4) 0.0584(4) 0.7700(2) 0.147(3) Uani 1 1 d . . . . .
C194 C 0.6612(3) 0.1064(4) 0.76112(18) 0.098(2) Uani 1 1 d . . . . .
C195 C 0.6466(3) 0.1678(3) 0.74969(14) 0.0832(17) Uani 1 1 d . . . . .
H19T H 0.611472 0.166598 0.736472 0.125 Uiso 1 1 calc R U . . .
H19U H 0.674796 0.182847 0.737752 0.125 Uiso 1 1 calc R U . . .
H19V H 0.643995 0.194792 0.767239 0.125 Uiso 1 1 calc R U . . .
N10 N 0.7394(7) 0.3458(6) 0.6041(4) 0.189(5) Uani 1 1 d . U . . .
C196 C 0.6992(6) 0.3734(5) 0.5843(3) 0.124(3) Uani 1 1 d . U . . .
C197 C 0.6645(6) 0.4080(7) 0.5667(3) 0.152(4) Uani 1 1 d . U . . .
H19W H 0.667667 0.399875 0.544906 0.228 Uiso 1 1 calc R U . . .
H19X H 0.672816 0.450648 0.571256 0.228 Uiso 1 1 calc R U . . .
H19Y H 0.627249 0.399090 0.570724 0.228 Uiso 1 1 calc R U . . .
O29A O 0.7953(7) 0.6967(10) 0.5452(5) 0.051(6) Uani 0.24(4) 1 d . . P A 2
C214 C 0.7463(9) 0.2453(9) 0.3546(5) 0.045(7) Uani 0.198(17) 1 d . U P C 2
H21O H 0.776413 0.219381 0.363593 0.067 Uiso 0.198(17) 1 calc R U P C 2
H21P H 0.756581 0.265740 0.336283 0.067 Uiso 0.198(17) 1 calc R U P C 2
H21Q H 0.713790 0.220500 0.348702 0.067 Uiso 0.198(17) 1 calc R U P C 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 O10 2.108(3) . ?
Ti1 O14 1.976(3) . ?
Ti1 O16 1.763(3) . ?
Ti1 O26 1.799(3) . ?
Ti1 O30 2.116(3) . ?
Ti1 N1 2.257(4) 3_666 ?
Ti2 O3 2.080(4) . ?
Ti2 O5 2.104(4) . ?
Ti2 O17 1.963(4) . ?
Ti2 O25 1.783(5) . ?
Ti2 O29 1.703(8) . ?
Ti2 N4 2.233(4) 3_666 ?
Ti2 O29A 1.93(2) . ?
Ti3 O4 2.086(3) . ?
Ti3 O12 1.967(4) . ?
Ti3 O19 2.092(4) . ?
Ti3 O21 1.775(4) . ?
Ti3 O23 1.756(4) . ?
Ti3 N2 2.246(4) 3_666 ?
Ti4 O1 2.062(3) . ?
Ti4 O12 2.247(4) . ?
Ti4 O15 2.094(3) . ?
Ti4 O18 1.860(4) . ?
Ti4 O20 1.792(3) . ?
Ti4 O22 1.825(3) . ?
Ti5 O2 2.059(4) . ?
Ti5 O7 1.854(4) . ?
Ti5 O11 1.769(4) . ?
Ti5 O13 1.799(5) . ?
Ti5 O17 2.228(3) . ?
Ti5 O27 2.054(5) . ?
Ti6 O6 2.068(3) . ?
Ti6 O8 1.851(3) . ?
Ti6 O9 1.768(4) . ?
Ti6 O14 2.237(3) . ?
Ti6 O24 1.863(3) . ?
Ti6 O28 2.024(3) . ?
O1 C8 1.254(6) . ?
O2 C38 1.278(6) . ?
O3 C51 1.261(8) . ?
O4 C8 1.258(6) . ?
O5 C38 1.235(6) . ?
O6 C12 1.257(6) . ?
O7 C179 1.303(7) . ?
O7 C204 1.758(14) . ?
O8 C10 1.341(6) . ?
O9 C120 1.353(6) . ?
O10 C12 1.268(5) . ?
O11 C13 1.271(13) . ?
O11 C13A 1.466(13) . ?
O12 C60 1.389(5) . ?
O13 C141 1.480(11) . ?
O13 C175 1.496(15) . ?
O14 C76 1.407(6) . ?
O15 C96 1.258(6) . ?
O16 C49 1.403(7) . ?
O17 C1G 1.47(3) . ?
O17 C128 1.26(4) . ?
O18 C86 1.378(6) . ?
O19 C96 1.237(7) . ?
O20 C4 1.362(5) . ?
O21 C87 1.395(15) . ?
O21 C203 1.486(15) . ?
O22 C132 1.333(6) . ?
O23 C119 1.418(7) . ?
O24 C58 1.378(5) . ?
O25 C5 1.412(12) . ?
O26 C130 1.438(6) . ?
O27 C51 1.216(9) . ?
O28 C100 1.274(6) . ?
O29 C83 1.87(3) . ?
O30 C100 1.244(6) . ?
N1 C24 1.329(6) . ?
N1 C138 1.339(7) . ?
N2 C53 1.325(8) . ?
N2 C178 1.350(8) . ?
N4 C99 1.342(7) . ?
N4 C168 1.331(7) . ?
C1 C4 1.396(7) . ?
C1 C18 1.484(7) . ?
C1 C44 1.399(6) . ?
C1A C69A 1.43(3) . ?
C1A C175 1.36(2) . ?
C1A C201 1.40(2) . ?
C1B H1B 0.9300 . ?
C1B C45A 1.41(2) . ?
C1B C91A 1.39(3) . ?
C1C H1C 0.9300 . ?
C1C C77A 1.36(2) . ?
C1C C206 1.416(18) . ?
C1D H1D 0.9300 . ?
C1D C1E 1.418(17) . ?
C1D C77A 1.39(3) . ?
C1E C1I 1.55(2) . ?
C1E C13A 1.359(17) . ?
C1F H1F 0.9300 . ?
C1F C29A 1.42(3) . ?
C1F C207 1.59(3) . ?
C1G C1H 1.40(3) . ?
C1G C207 1.46(3) . ?
C1H C1I 1.49(3) . ?
C1H C11A 1.39(2) . ?
C1I H1IA 0.9700 . ?
C1I H1IB 0.9700 . ?
C1J H1JA 0.9600 . ?
C1J H1JB 0.9600 . ?
C1J H1JC 0.9600 . ?
C1J C208 1.541(18) . ?
C1K H1KA 0.9600 . ?
C1K H1KB 0.9600 . ?
C1K H1KC 0.9600 . ?
C1K C39A 1.47(3) . ?
C1L H1LA 0.9600 . ?
C1L H1LB 0.9600 . ?
C1L H1LC 0.9600 . ?
C1L C212 1.505(17) . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
C1M C212 1.499(17) . ?
C2 C27 1.371(13) . ?
C2 C61 1.449(13) . ?
C2 C71 1.540(12) . ?
C3 H3 0.9300 . ?
C3 C52 1.348(8) . ?
C3 C99 1.378(8) . ?
C4 C34 1.377(7) . ?
C5 H5 0.9800 . ?
C5 C151 1.544(14) . ?
C5 C155 1.533(15) . ?
C6 C10 1.409(6) . ?
C6 C16 1.510(7) . ?
C6 C36 1.398(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C180 1.475(11) . ?
C8 C14 1.504(5) . ?
C9 C19 1.507(18) . ?
C9 C73 1.442(17) . ?
C9 C141 1.399(16) . ?
C9A C19A 1.43(3) . ?
C9A C73A 1.44(2) . ?
C9A C175 1.48(2) . ?
C10 C66 1.391(7) . ?
C11 H11 0.9300 . ?
C11 C29 1.38(2) . ?
C11 C164 1.36(2) . ?
C11A H11A 0.9300 . ?
C11A C29A 1.36(3) . ?
C12 C20 1.484(7) . ?
C13 C121 1.35(2) . ?
C13 C131 1.389(19) . ?
C13A C206 1.363(16) . ?
C14 C22 1.382(7) . ?
C14 C74 1.390(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C134 1.505(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C68 1.518(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C93 1.494(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C64 1.526(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C89 1.557(15) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C89A 1.50(3) . ?
C20 C22 1.415(6) . ?
C20 C92 1.384(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C39 1.65(2) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C21A C39A 1.57(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C102 1.384(9) . ?
C23 C178 1.351(9) . ?
C24 H24 0.9300 . ?
C24 C88 1.375(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C45 1.650(19) . ?
C25 C131 1.52(2) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C45A 1.50(3) . ?
C25A C206 1.474(18) . ?
C26 C56 1.392(7) . ?
C26 C90 1.388(8) . ?
C26 C96 1.515(7) . ?
C27 H27 0.9300 . ?
C27 C95 1.394(9) . ?
C28 C56 1.393(7) . ?
C28 C106 1.496(7) . ?
C28 C108 1.396(8) . ?
C29 C39 1.51(2) . ?
C29 C133 1.43(2) . ?
C29A C39A 1.55(3) . ?
C30 C32 1.551(8) . ?
C30 C160 1.537(7) . ?
C30 C174 1.550(8) . ?
C30 C176 1.521(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C119 1.528(13) . ?
C32 C36 1.406(7) . ?
C32 C40 1.390(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C105 1.531(12) . ?
C34 C70 1.383(7) . ?
C34 C82 1.531(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C71 1.401(15) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C125 1.481(12) . ?
C38 C48 1.493(8) . ?
C39 C167 1.460(16) . ?
C39 C171 1.561(16) . ?
C39A C211 1.38(3) . ?
C40 H40 0.9300 . ?
C40 C66 1.391(7) . ?
C41 H41A 0.9591 . ?
C41 H41B 0.9609 . ?
C41 H41C 0.9595 . ?
C41 H41D 0.9597 . ?
C41 H41E 0.9607 . ?
C41 H41F 0.9600 . ?
C41 C43 1.41(2) . ?
C41 C43A 1.80(3) . ?
C42 C60 1.401(7) . ?
C42 C82 1.513(7) . ?
C42 C162 1.408(7) . ?
C43 C75 1.56(3) . ?
C43 C77 1.66(3) . ?
C43 C173 1.517(17) . ?
C43A C75 1.37(2) . ?
C43A C77A 1.53(2) . ?
C43A C209 1.446(17) . ?
C44 H44 0.9300 . ?
C44 C50 1.403(8) . ?
C45A C204 1.28(3) . ?
C46 C52 1.490(7) . ?
C46 C74 1.399(6) . ?
C46 C92 1.379(7) . ?
C47 C125 1.517(10) . ?
C47 C170 1.408(9) . ?
C47 C184 1.401(8) . ?
C48 C90 1.398(7) . ?
C48 C108 1.399(7) . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 C123 1.481(13) . ?
C49 C163 1.394(14) . ?
C49 C214 1.38(2) . ?
C50 C70 1.380(8) . ?
C50 C134 1.542(7) . ?
C51 C116 1.495(7) . ?
C52 C146 1.409(8) . ?
C53 H53 0.9300 . ?
C53 C109 1.375(10) . ?
C54 C84 1.404(7) . ?
C54 C100 1.477(7) . ?
C54 C148 1.374(7) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C130 1.506(8) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C97 1.582(12) . ?
C58 C68 1.409(7) . ?
C58 C122 1.385(7) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C134 1.531(10) . ?
C60 C124 1.409(7) . ?
C61 H61 0.9300 . ?
C61 C172 1.382(9) . ?
C62 H62 0.9300 . ?
C62 C68 1.390(7) . ?
C62 C72 1.398(8) . ?
C63 C73 1.29(2) . ?
C63 C135 1.51(2) . ?
C63 C145 1.40(2) . ?
C63A H63A 0.9602 . ?
C63A H63B 0.9596 . ?
C63A H63C 0.9603 . ?
C63A C212 1.495(17) . ?
C64 C86 1.406(7) . ?
C64 C104 1.386(7) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 C97 1.516(12) . ?
C66 C114 1.529(6) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C93 1.488(12) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C107 1.45(2) . ?
C69 C143 1.514(17) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C207 1.45(3) . ?
C70 H70 0.9300 . ?
C71 C85 1.481(18) . ?
C71 C161 1.54(2) . ?
C72 C93 1.537(7) . ?
C72 C136 1.388(8) . ?
C73 H73 0.9300 . ?
C73A H73A 0.9300 . ?
C73A C79A 1.408(16) . ?
C74 H74 0.9300 . ?
C75 H75A 0.9601 . ?
C75 H75B 0.9596 . ?
C75 H75C 0.9603 . ?
C75 H75D 0.9597 . ?
C75 H75E 0.9596 . ?
C75 H75F 0.9604 . ?
C76 C110 1.369(7) . ?
C76 C142 1.397(7) . ?
C77 C147 1.50(2) . ?
C77 C153 1.30(2) . ?
C78 H78 0.9300 . ?
C78 C106 1.389(7) . ?
C78 C138 1.368(7) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79 C135 1.46(3) . ?
C79A C201 1.412(15) . ?
C79A C212 1.525(16) . ?
C80 C84 1.388(7) . ?
C80 C102 1.499(7) . ?
C80 C166 1.382(7) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C93 1.485(14) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 H83 0.9800 . ?
C83 H83A 0.9800 . ?
C83 C149 1.545(14) . ?
C83 C169 1.548(15) . ?
C83 O29A 1.42(2) . ?
C84 H84 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C152 1.393(7) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C165 1.52(2) . ?
C88 H88 0.9300 . ?
C88 C106 1.401(8) . ?
C89 C179 1.3900 . ?
C89 C183 1.3900 . ?
C179 C45 1.3900 . ?
C45 C181 1.3900 . ?
C181 H181 0.9300 . ?
C181 C91 1.3900 . ?
C91 C183 1.3900 . ?
C91 C185 1.503(19) . ?
C183 H183 0.9300 . ?
C89A C204 1.50(3) . ?
C89A C205 1.32(3) . ?
C90 H90 0.9300 . ?
C91A C205 1.55(4) . ?
C91A C208 1.546(18) . ?
C92 H92 0.9300 . ?
C94 H94 0.9300 . ?
C94 C110 1.408(7) . ?
C94 C112 1.395(8) . ?
C95 C132 1.407(9) . ?
C95 C182 1.485(10) . ?
C97 C115 1.498(10) . ?
C97 C144 1.536(7) . ?
C98 C104 1.405(8) . ?
C98 C158 1.395(9) . ?
C98 C180 1.533(7) . ?
C99 H99 0.9300 . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C121 1.55(2) . ?
C101 C164 1.53(2) . ?
C102 C109 1.374(10) . ?
C103 H10C 0.9600 . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 C130 1.496(9) . ?
C104 H104 0.9300 . ?
C105 C112 1.557(8) . ?
C105 C117 1.535(10) . ?
C105 C127 1.468(13) . ?
C107 C128 1.32(5) . ?
C107 C133 1.52(2) . ?
C108 H108 0.9300 . ?
C109 H109 0.9300 . ?
C110 C114 1.517(8) . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 C180 1.507(12) . ?
C112 C154 1.389(9) . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C113 H11G 0.9600 . ?
C113 C134 1.512(9) . ?
C114 H11H 0.9700 . ?
C114 H11I 0.9700 . ?
C115 H11J 0.9600 . ?
C115 H11K 0.9600 . ?
C115 H11L 0.9600 . ?
C116 C148 1.377(9) . ?
C116 C166 1.413(9) . ?
C117 H11M 0.9600 . ?
C117 H11N 0.9600 . ?
C117 H11O 0.9600 . ?
C118 C120 1.388(7) . ?
C118 C184 1.389(8) . ?
C118 C213 1.508(7) . ?
C119 H119 0.9800 . ?
C119 C139 1.496(13) . ?
C120 C156 1.378(7) . ?
C121 C147 1.392(19) . ?
C122 C126 1.491(8) . ?
C122 C136 1.427(7) . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C124 C150 1.393(7) . ?
C124 C182 1.497(8) . ?
C125 C137 1.475(12) . ?
C125 C177 1.544(15) . ?
C126 H12D 0.9700 . ?
C126 H12E 0.9700 . ?
C126 C156 1.553(7) . ?
C127 H12F 0.9600 . ?
C127 H12G 0.9600 . ?
C127 H12H 0.9600 . ?
C128 C164 1.44(4) . ?
C129 H12I 0.9600 . ?
C129 H12J 0.9600 . ?
C129 H12K 0.9600 . ?
C129 C180 1.536(11) . ?
C130 H130 0.9800 . ?
C131 C153 1.364(18) . ?
C132 C172 1.379(10) . ?
C133 H133 0.9300 . ?
C135 C157 1.81(4) . ?
C135 C159 1.54(3) . ?
C136 H136 0.9300 . ?
C137 H13A 0.9600 . ?
C137 H13B 0.9600 . ?
C137 H13C 0.9600 . ?
C138 H138 0.9300 . ?
C139 H13D 0.9600 . ?
C139 H13E 0.9600 . ?
C139 H13F 0.9600 . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C140 C152 1.500(8) . ?
C140 C172 1.539(10) . ?
C141 C143 1.382(16) . ?
C142 C154 1.368(8) . ?
C142 C213 1.520(8) . ?
C143 C145 1.399(16) . ?
C144 C150 1.393(8) . ?
C144 C162 1.378(8) . ?
C145 H145 0.9300 . ?
C146 H146 0.9300 . ?
C146 C168 1.378(8) . ?
C147 H147 0.9300 . ?
C148 H148 0.9300 . ?
C149 H14C 0.9600 . ?
C149 H14D 0.9600 . ?
C149 H14E 0.9600 . ?
C150 H150 0.9300 . ?
C151 H15D 0.9600 . ?
C151 H15E 0.9600 . ?
C151 H15F 0.9600 . ?
C152 C158 1.405(8) . ?
C153 H153 0.9300 . ?
C154 H154 0.9300 . ?
C155 H15G 0.9600 . ?
C155 H15H 0.9600 . ?
C155 H15I 0.9600 . ?
C156 C170 1.362(8) . ?
C157 H15J 0.9600 . ?
C157 H15K 0.9600 . ?
C157 H15L 0.9600 . ?
C158 H158 0.9300 . ?
C159 H15M 0.9600 . ?
C159 H15N 0.9600 . ?
C159 H15O 0.9600 . ?
C160 H16C 0.9600 . ?
C160 H16D 0.9600 . ?
C160 H16E 0.9600 . ?
C161 H16F 0.9600 . ?
C161 H16G 0.9600 . ?
C161 H16H 0.9600 . ?
C162 H162 0.9300 . ?
C163 H16I 0.9600 . ?
C163 H16J 0.9600 . ?
C163 H16K 0.9600 . ?
C165 H16L 0.9600 . ?
C165 H16M 0.9600 . ?
C165 H16N 0.9600 . ?
C166 H166 0.9300 . ?
C167 H16O 0.9600 . ?
C167 H16P 0.9600 . ?
C167 H16Q 0.9600 . ?
C168 H168 0.9300 . ?
C169 H16R 0.9600 . ?
C169 H16S 0.9600 . ?
C169 H16T 0.9600 . ?
C170 H170 0.9300 . ?
C171 H17D 0.9601 . ?
C171 H17E 0.9601 . ?
C171 H17F 0.9600 . ?
C173 H17G 0.9605 . ?
C173 H17H 0.9603 . ?
C173 H17I 0.9601 . ?
C174 H17J 0.9600 . ?
C174 H17K 0.9600 . ?
C174 H17L 0.9600 . ?
C176 H17M 0.9600 . ?
C176 H17N 0.9600 . ?
C176 H17O 0.9600 . ?
C177 H17P 0.9600 . ?
C177 H17Q 0.9600 . ?
C177 H17R 0.9600 . ?
C178 H178 0.9300 . ?
C182 H18C 0.9700 . ?
C182 H18D 0.9700 . ?
C184 H184 0.9300 . ?
C185 C198 1.594(16) . ?
C185 C199 1.546(17) . ?
C185 C200 1.516(17) . ?
C198 H19E 0.9610 . ?
C198 H19F 0.9606 . ?
C198 H19G 0.9598 . ?
C198 H19H 0.9593 . ?
C198 H19I 0.9608 . ?
C198 H19J 0.9599 . ?
C198 C208 1.476(17) . ?
C199 H19K 0.9600 . ?
C199 H19L 0.9600 . ?
C199 H19M 0.9600 . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
C201 H201 0.9300 . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C202 H20F 0.9600 . ?
C202 C203 1.42(3) . ?
C203 H20G 0.9700 . ?
C203 H20H 0.9700 . ?
C205 H205 0.9300 . ?
C208 C210 1.508(18) . ?
C209 H20I 0.9600 . ?
C209 H20J 0.9600 . ?
C209 H20K 0.9600 . ?
C210 H21G 0.9600 . ?
C210 H21H 0.9600 . ?
C210 H21I 0.9600 . ?
C211 H21J 0.9600 . ?
C211 H21K 0.9600 . ?
C211 H21L 0.9600 . ?
C213 H21M 0.9700 . ?
C213 H21N 0.9700 . ?
N5 C186 1.178(15) . ?
C186 C187 1.475(16) . ?
C187 H18E 0.9600 . ?
C187 H18F 0.9600 . ?
C187 H18G 0.9600 . ?
N6 C188 1.166(12) . ?
C188 C189 1.428(12) . ?
C189 H18H 0.9600 . ?
C189 H18I 0.9600 . ?
C189 H18J 0.9600 . ?
N7 C190 1.144(11) . ?
C190 C191 1.456(14) . ?
C191 H19N 0.9600 . ?
C191 H19O 0.9600 . ?
C191 H19P 0.9600 . ?
N8 C192 1.149(10) . ?
C192 C193 1.416(12) . ?
C193 H19Q 0.9600 . ?
C193 H19R 0.9600 . ?
C193 H19S 0.9600 . ?
N9 C194 1.122(11) . ?
C194 C195 1.445(11) . ?
C195 H19T 0.9600 . ?
C195 H19U 0.9600 . ?
C195 H19V 0.9600 . ?
N10 C196 1.346(18) . ?
C196 C197 1.294(18) . ?
C197 H19W 0.9600 . ?
C197 H19X 0.9600 . ?
C197 H19Y 0.9600 . ?
C214 H21O 0.9600 . ?
C214 H21P 0.9600 . ?
C214 H21Q 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
O10 Ti1 O30 80.47(13) . . ?
O10 Ti1 N1 77.75(13) . 3_666 ?
O14 Ti1 O10 85.72(12) . . ?
O14 Ti1 O30 91.17(13) . . ?
O14 Ti1 N1 162.87(13) . 3_666 ?
O16 Ti1 O10 166.77(15) . . ?
O16 Ti1 O14 101.84(15) . . ?
O16 Ti1 O26 98.92(16) . . ?
O16 Ti1 O30 88.46(15) . . ?
O16 Ti1 N1 93.59(15) . 3_666 ?
O26 Ti1 O10 90.80(14) . . ?
O26 Ti1 O14 97.05(14) . . ?
O26 Ti1 O30 167.55(15) . . ?
O26 Ti1 N1 87.75(14) . 3_666 ?
O30 Ti1 N1 81.76(13) . 3_666 ?
O3 Ti2 O5 82.67(19) . . ?
O3 Ti2 N4 76.12(18) . 3_666 ?
O5 Ti2 N4 80.50(16) . 3_666 ?
O17 Ti2 O3 85.79(17) . . ?
O17 Ti2 O5 88.59(15) . . ?
O17 Ti2 N4 159.86(16) . 3_666 ?
O25 Ti2 O3 165.4(3) . . ?
O25 Ti2 O5 85.7(3) . . ?
O25 Ti2 O17 102.71(17) . . ?
O25 Ti2 N4 93.35(19) . 3_666 ?
O25 Ti2 O29A 115.7(7) . . ?
O29 Ti2 O3 97.9(9) . . ?
O29 Ti2 O5 169.7(4) . . ?
O29 Ti2 O17 101.8(4) . . ?
O29 Ti2 O25 92.0(9) . . ?
O29 Ti2 N4 89.6(3) . 3_666 ?
O29A Ti2 O3 74.7(7) . . ?
O29A Ti2 O5 156.7(7) . . ?
O29A Ti2 O17 95.2(5) . . ?
O29A Ti2 N4 88.5(5) . 3_666 ?
O4 Ti3 O19 81.40(15) . . ?
O4 Ti3 N2 80.99(14) . 3_666 ?
O12 Ti3 O4 86.55(13) . . ?
O12 Ti3 O19 84.68(15) . . ?
O12 Ti3 N2 162.32(16) . 3_666 ?
O19 Ti3 N2 81.10(16) . 3_666 ?
O21 Ti3 O4 88.56(16) . . ?
O21 Ti3 O12 102.17(17) . . ?
O21 Ti3 O19 167.53(17) . . ?
O21 Ti3 N2 90.08(18) . 3_666 ?
O23 Ti3 O4 169.07(17) . . ?
O23 Ti3 O12 100.93(16) . . ?
O23 Ti3 O19 91.3(2) . . ?
O23 Ti3 O21 97.5(2) . . ?
O23 Ti3 N2 89.89(17) . 3_666 ?
O1 Ti4 O12 92.16(13) . . ?
O1 Ti4 O15 79.48(12) . . ?
O15 Ti4 O12 88.79(14) . . ?
O18 Ti4 O1 95.45(14) . . ?
O18 Ti4 O12 170.30(12) . . ?
O18 Ti4 O15 98.49(15) . . ?
O20 Ti4 O1 92.74(13) . . ?
O20 Ti4 O12 81.81(14) . . ?
O20 Ti4 O15 167.59(16) . . ?
O20 Ti4 O18 91.81(15) . . ?
O20 Ti4 O22 101.64(14) . . ?
O22 Ti4 O1 163.82(14) . . ?
O22 Ti4 O12 82.70(14) . . ?
O22 Ti4 O15 85.06(13) . . ?
O22 Ti4 O18 91.50(15) . . ?
O2 Ti5 O17 93.55(14) . . ?
O7 Ti5 O2 90.5(2) . . ?
O7 Ti5 O17 174.6(2) . . ?
O7 Ti5 O27 94.1(3) . . ?
O11 Ti5 O2 89.94(19) . . ?
O11 Ti5 O7 94.4(2) . . ?
O11 Ti5 O13 102.2(2) . . ?
O11 Ti5 O17 82.05(15) . . ?
O11 Ti5 O27 168.3(2) . . ?
O13 Ti5 O2 166.5(2) . . ?
O13 Ti5 O7 94.3(2) . . ?
O13 Ti5 O17 82.47(18) . . ?
O13 Ti5 O27 85.2(3) . . ?
O27 Ti5 O2 81.9(2) . . ?
O27 Ti5 O17 90.02(17) . . ?
O6 Ti6 O14 87.30(12) . . ?
O8 Ti6 O6 84.01(14) . . ?
O8 Ti6 O14 82.68(13) . . ?
O8 Ti6 O24 92.59(14) . . ?
O8 Ti6 O28 164.34(15) . . ?
O9 Ti6 O6 168.80(14) . . ?
O9 Ti6 O8 101.02(17) . . ?
O9 Ti6 O14 83.47(14) . . ?
O9 Ti6 O24 92.56(15) . . ?
O9 Ti6 O28 93.42(17) . . ?
O24 Ti6 O6 97.23(13) . . ?
O24 Ti6 O14 173.11(13) . . ?
O24 Ti6 O28 92.78(14) . . ?
O28 Ti6 O6 80.73(13) . . ?
O28 Ti6 O14 93.08(13) . . ?
C8 O1 Ti4 134.2(3) . . ?
C38 O2 Ti5 131.9(4) . . ?
C51 O3 Ti2 142.4(4) . . ?
C8 O4 Ti3 139.2(3) . . ?
C38 O5 Ti2 143.8(4) . . ?
C12 O6 Ti6 136.2(3) . . ?
C179 O7 Ti5 123.1(6) . . ?
C204 O7 Ti5 111.6(5) . . ?
C10 O8 Ti6 140.1(3) . . ?
C120 O9 Ti6 170.8(3) . . ?
C12 O10 Ti1 135.5(3) . . ?
C13 O11 Ti5 160.3(8) . . ?
C13A O11 Ti5 164.1(6) . . ?
Ti3 O12 Ti4 125.89(15) . . ?
C60 O12 Ti3 120.4(3) . . ?
C60 O12 Ti4 113.7(3) . . ?
C141 O13 Ti5 126.3(6) . . ?
C175 O13 Ti5 168.4(8) . . ?
Ti1 O14 Ti6 123.59(15) . . ?
C76 O14 Ti1 123.0(2) . . ?
C76 O14 Ti6 112.8(2) . . ?
C96 O15 Ti4 130.3(4) . . ?
C49 O16 Ti1 167.3(4) . . ?
Ti2 O17 Ti5 123.88(19) . . ?
C1G O17 Ti2 120.7(12) . . ?
C1G O17 Ti5 115.4(12) . . ?
C128 O17 Ti2 128.6(18) . . ?
C128 O17 Ti5 106.9(18) . . ?
C86 O18 Ti4 119.9(3) . . ?
C96 O19 Ti3 146.0(3) . . ?
C4 O20 Ti4 171.7(3) . . ?
C87 O21 Ti3 143.4(7) . . ?
C203 O21 Ti3 138.5(8) . . ?
C132 O22 Ti4 149.2(3) . . ?
C119 O23 Ti3 173.0(5) . . ?
C58 O24 Ti6 118.4(3) . . ?
C5 O25 Ti2 165.9(9) . . ?
C130 O26 Ti1 136.9(3) . . ?
C51 O27 Ti5 134.8(4) . . ?
C100 O28 Ti6 130.6(3) . . ?
Ti2 O29 C83 138.7(15) . . ?
C100 O30 Ti1 143.1(3) . . ?
C24 N1 Ti1 124.6(3) . 3_666 ?
C24 N1 C138 116.9(4) . . ?
C138 N1 Ti1 118.2(3) . 3_666 ?
C53 N2 Ti3 120.0(4) . 3_666 ?
C53 N2 C178 116.2(5) . . ?
C178 N2 Ti3 123.7(4) . 3_666 ?
C99 N4 Ti2 120.5(4) . 3_666 ?
C168 N4 Ti2 122.5(3) . 3_666 ?
C168 N4 C99 116.7(5) . . ?
C4 C1 C18 120.8(4) . . ?
C4 C1 C44 116.5(4) . . ?
C44 C1 C18 122.6(4) . . ?
C175 C1A C69A 116.8(14) . . ?
C175 C1A C201 118.4(15) . . ?
C201 C1A C69A 124.8(16) . . ?
C45A C1B H1B 117.0 . . ?
C91A C1B H1B 117.0 . . ?
C91A C1B C45A 126.0(18) . . ?
C77A C1C H1C 119.2 . . ?
C77A C1C C206 121.6(12) . . ?
C206 C1C H1C 119.2 . . ?
C1E C1D H1D 118.4 . . ?
C77A C1D H1D 118.4 . . ?
C77A C1D C1E 123.2(14) . . ?
C1D C1E C1I 123.7(13) . . ?
C13A C1E C1D 115.6(13) . . ?
C13A C1E C1I 120.6(11) . . ?
C29A C1F H1F 116.6 . . ?
C29A C1F C207 126.9(14) . . ?
C207 C1F H1F 116.6 . . ?
C1H C1G O17 118(2) . . ?
C1H C1G C207 124(2) . . ?
C207 C1G O17 118(2) . . ?
C1G C1H C1I 123(2) . . ?
C11A C1H C1G 121(2) . . ?
C11A C1H C1I 116(2) . . ?
C1E C1I H1IA 108.9 . . ?
C1E C1I H1IB 108.9 . . ?
C1H C1I C1E 113.3(14) . . ?
C1H C1I H1IA 108.9 . . ?
C1H C1I H1IB 108.9 . . ?
H1IA C1I H1IB 107.7 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C208 C1J H1JA 109.5 . . ?
C208 C1J H1JB 109.5 . . ?
C208 C1J H1JC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C39A C1K H1KA 109.5 . . ?
C39A C1K H1KB 109.5 . . ?
C39A C1K H1KC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C212 C1L H1LA 109.5 . . ?
C212 C1L H1LB 109.5 . . ?
C212 C1L H1LC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C212 C1M H1MA 109.5 . . ?
C212 C1M H1MB 109.5 . . ?
C212 C1M H1MC 109.5 . . ?
C27 C2 C61 116.4(7) . . ?
C27 C2 C71 122.7(9) . . ?
C61 C2 C71 120.9(9) . . ?
C52 C3 H3 119.6 . . ?
C52 C3 C99 120.8(5) . . ?
C99 C3 H3 119.6 . . ?
O20 C4 C1 118.8(4) . . ?
O20 C4 C34 118.0(4) . . ?
C34 C4 C1 123.1(4) . . ?
O25 C5 H5 101.2 . . ?
O25 C5 C151 106.7(10) . . ?
O25 C5 C155 118.4(12) . . ?
C151 C5 H5 101.2 . . ?
C155 C5 H5 101.2 . . ?
C155 C5 C151 123.7(12) . . ?
C10 C6 C16 119.6(4) . . ?
C36 C6 C10 118.5(4) . . ?
C36 C6 C16 121.7(4) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C180 C7 H7A 109.5 . . ?
C180 C7 H7B 109.5 . . ?
C180 C7 H7C 109.5 . . ?
O1 C8 O4 124.6(4) . . ?
O1 C8 C14 118.6(4) . . ?
O4 C8 C14 116.7(4) . . ?
C73 C9 C19 122.3(10) . . ?
C141 C9 C19 123.5(10) . . ?
C141 C9 C73 114.0(11) . . ?
C19A C9A C73A 125.1(16) . . ?
C19A C9A C175 122.0(15) . . ?
C73A C9A C175 112.9(18) . . ?
O8 C10 C6 119.3(4) . . ?
O8 C10 C66 120.2(4) . . ?
C66 C10 C6 120.4(5) . . ?
C29 C11 H11 117.2 . . ?
C164 C11 H11 117.2 . . ?
C164 C11 C29 125.5(16) . . ?
C1H C11A H11A 116.9 . . ?
C29A C11A C1H 126.3(19) . . ?
C29A C11A H11A 116.9 . . ?
O6 C12 O10 125.3(4) . . ?
O6 C12 C20 119.0(4) . . ?
O10 C12 C20 115.7(4) . . ?
O11 C13 C121 110.8(12) . . ?
O11 C13 C131 126.6(12) . . ?
C121 C13 C131 122.5(12) . . ?
C1E C13A O11 120.1(9) . . ?
C1E C13A C206 124.1(12) . . ?
C206 C13A O11 115.0(11) . . ?
C22 C14 C8 120.9(4) . . ?
C22 C14 C74 121.1(4) . . ?
C74 C14 C8 117.8(4) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C134 C15 H15A 109.5 . . ?
C134 C15 H15B 109.5 . . ?
C134 C15 H15C 109.5 . . ?
C6 C16 H16A 108.2 . . ?
C6 C16 H16B 108.2 . . ?
C6 C16 C68 116.5(4) . . ?
H16A C16 H16B 107.3 . . ?
C68 C16 H16A 108.2 . . ?
C68 C16 H16B 108.2 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C93 C17 H17A 109.5 . . ?
C93 C17 H17B 109.5 . . ?
C93 C17 H17C 109.5 . . ?
C1 C18 H18A 108.3 . . ?
C1 C18 H18B 108.3 . . ?
C1 C18 C64 115.9(4) . . ?
H18A C18 H18B 107.4 . . ?
C64 C18 H18A 108.3 . . ?
C64 C18 H18B 108.3 . . ?
C9 C19 H19A 107.1 . . ?
C9 C19 H19B 107.1 . . ?
C9 C19 C89 120.9(11) . . ?
H19A C19 H19B 106.8 . . ?
C89 C19 H19A 107.1 . . ?
C89 C19 H19B 107.1 . . ?
C9A C19A H19C 108.0 . . ?
C9A C19A H19D 108.0 . . ?
C9A C19A C89A 117.3(15) . . ?
H19C C19A H19D 107.2 . . ?
C89A C19A H19C 108.0 . . ?
C89A C19A H19D 108.0 . . ?
C22 C20 C12 121.8(4) . . ?
C92 C20 C12 119.8(4) . . ?
C92 C20 C22 118.5(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C39 C21 H21A 109.5 . . ?
C39 C21 H21B 109.5 . . ?
C39 C21 H21C 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C39A C21A H21D 109.5 . . ?
C39A C21A H21E 109.5 . . ?
C39A C21A H21F 109.5 . . ?
C14 C22 C20 119.4(4) . . ?
C14 C22 H22 120.3 . . ?
C20 C22 H22 120.3 . . ?
C102 C23 H23 119.7 . . ?
C178 C23 H23 119.7 . . ?
C178 C23 C102 120.6(6) . . ?
N1 C24 H24 118.3 . . ?
N1 C24 C88 123.3(5) . . ?
C88 C24 H24 118.3 . . ?
H25A C25 H25B 107.4 . . ?
C45 C25 H25A 108.3 . . ?
C45 C25 H25B 108.3 . . ?
C131 C25 H25A 108.3 . . ?
C131 C25 H25B 108.3 . . ?
C131 C25 C45 116.0(12) . . ?
H25C C25A H25D 107.9 . . ?
C45A C25A H25C 109.2 . . ?
C45A C25A H25D 109.2 . . ?
C206 C25A H25C 109.2 . . ?
C206 C25A H25D 109.2 . . ?
C206 C25A C45A 112.0(15) . . ?
C56 C26 C96 117.8(5) . . ?
C90 C26 C56 119.8(5) . . ?
C90 C26 C96 122.3(5) . . ?
C2 C27 H27 118.6 . . ?
C2 C27 C95 122.9(8) . . ?
C95 C27 H27 118.6 . . ?
C56 C28 C106 121.5(5) . . ?
C56 C28 C108 118.1(5) . . ?
C108 C28 C106 120.3(4) . . ?
C11 C29 C39 121(2) . . ?
C11 C29 C133 113.3(17) . . ?
C133 C29 C39 124.1(17) . . ?
C1F C29A C39A 122(2) . . ?
C11A C29A C1F 113.5(15) . . ?
C11A C29A C39A 125(2) . . ?
C160 C30 C32 108.6(4) . . ?
C160 C30 C174 107.3(4) . . ?
C174 C30 C32 111.1(4) . . ?
C176 C30 C32 112.2(4) . . ?
C176 C30 C160 109.5(4) . . ?
C176 C30 C174 107.8(5) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C119 C31 H31A 109.5 . . ?
C119 C31 H31B 109.5 . . ?
C119 C31 H31C 109.5 . . ?
C36 C32 C30 120.1(4) . . ?
C40 C32 C30 122.7(4) . . ?
C40 C32 C36 117.2(5) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C105 C33 H33A 109.5 . . ?
C105 C33 H33B 109.5 . . ?
C105 C33 H33C 109.5 . . ?
C4 C34 C70 118.3(5) . . ?
C4 C34 C82 118.7(4) . . ?
C70 C34 C82 123.1(5) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C71 C35 H35A 109.5 . . ?
C71 C35 H35B 109.5 . . ?
C71 C35 H35C 109.5 . . ?
C6 C36 C32 122.0(4) . . ?
C6 C36 H36 119.0 . . ?
C32 C36 H36 119.0 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C125 C37 H37A 109.5 . . ?
C125 C37 H37B 109.5 . . ?
C125 C37 H37C 109.5 . . ?
O2 C38 C48 116.8(5) . . ?
O5 C38 O2 124.4(5) . . ?
O5 C38 C48 118.7(5) . . ?
C29 C39 C21 107.9(15) . . ?
C29 C39 C171 114.4(16) . . ?
C167 C39 C21 113.5(17) . . ?
C167 C39 C29 111.5(13) . . ?
C167 C39 C171 110.0(14) . . ?
C171 C39 C21 99.0(12) . . ?
C1K C39A C21A 99.8(18) . . ?
C1K C39A C29A 106.5(18) . . ?
C29A C39A C21A 111(2) . . ?
C211 C39A C1K 116(2) . . ?
C211 C39A C21A 114(2) . . ?
C211 C39A C29A 110.0(16) . . ?
C32 C40 H40 118.7 . . ?
C32 C40 C66 122.5(4) . . ?
C66 C40 H40 118.7 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.6 . . ?
H41B C41 H41C 109.4 . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.4 . . ?
C43 C41 H41A 111.2 . . ?
C43 C41 H41B 109.5 . . ?
C43 C41 H41C 107.6 . . ?
C43A C41 H41D 109.1 . . ?
C43A C41 H41E 110.5 . . ?
C43A C41 H41F 108.8 . . ?
C60 C42 C82 123.7(4) . . ?
C60 C42 C162 118.9(4) . . ?
C162 C42 C82 117.4(5) . . ?
C41 C43 C75 111.1(16) . . ?
C41 C43 C77 108.7(16) . . ?
C41 C43 C173 118.6(18) . . ?
C75 C43 C77 106.4(15) . . ?
C173 C43 C75 108.6(17) . . ?
C173 C43 C77 102.6(16) . . ?
C75 C43A C41 100.2(14) . . ?
C75 C43A C77A 117.0(15) . . ?
C75 C43A C209 126.5(18) . . ?
C77A C43A C41 105.0(15) . . ?
C209 C43A C41 100.8(14) . . ?
C209 C43A C77A 103.9(19) . . ?
C1 C44 H44 119.0 . . ?
C1 C44 C50 122.0(5) . . ?
C50 C44 H44 119.0 . . ?
C1B C45A C25A 117.6(17) . . ?
C204 C45A C1B 115.3(18) . . ?
C204 C45A C25A 126.9(15) . . ?
C74 C46 C52 122.4(4) . . ?
C92 C46 C52 118.6(4) . . ?
C92 C46 C74 118.9(4) . . ?
C170 C47 C125 121.0(6) . . ?
C184 C47 C125 120.9(6) . . ?
C184 C47 C170 117.9(5) . . ?
C90 C48 C38 121.9(5) . . ?
C90 C48 C108 119.3(5) . . ?
C108 C48 C38 118.6(4) . . ?
O16 C49 H49 101.9 . . ?
O16 C49 H49A 102.4 . . ?
O16 C49 C123 111.5(6) . . ?
C123 C49 H49 101.9 . . ?
C123 C49 H49A 102.4 . . ?
C163 C49 O16 115.5(8) . . ?
C163 C49 H49 101.9 . . ?
C163 C49 C123 120.5(9) . . ?
C214 C49 O16 112.8(11) . . ?
C214 C49 H49A 102.4 . . ?
C214 C49 C123 122.2(11) . . ?
C44 C50 C134 119.2(5) . . ?
C70 C50 C44 118.1(4) . . ?
C70 C50 C134 122.6(5) . . ?
O3 C51 C116 115.5(6) . . ?
O27 C51 O3 124.9(5) . . ?
O27 C51 C116 119.4(6) . . ?
C3 C52 C46 123.5(5) . . ?
C3 C52 C146 117.6(5) . . ?
C146 C52 C46 118.8(5) . . ?
N2 C53 H53 118.4 . . ?
N2 C53 C109 123.2(6) . . ?
C109 C53 H53 118.4 . . ?
C84 C54 C100 118.8(4) . . ?
C148 C54 C84 119.2(5) . . ?
C148 C54 C100 121.8(4) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C130 C55 H55A 109.5 . . ?
C130 C55 H55B 109.5 . . ?
C130 C55 H55C 109.5 . . ?
C26 C56 C28 121.5(5) . . ?
C26 C56 H56 119.3 . . ?
C28 C56 H56 119.3 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C97 C57 H57A 109.5 . . ?
C97 C57 H57B 109.5 . . ?
C97 C57 H57C 109.5 . . ?
O24 C58 C68 117.7(4) . . ?
O24 C58 C122 120.3(4) . . ?
C122 C58 C68 122.0(4) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C134 C59 H59A 109.5 . . ?
C134 C59 H59B 109.5 . . ?
C134 C59 H59C 109.5 . . ?
O12 C60 C42 120.2(4) . . ?
O12 C60 C124 119.9(4) . . ?
C42 C60 C124 119.9(4) . . ?
C2 C61 H61 118.8 . . ?
C172 C61 C2 122.4(8) . . ?
C172 C61 H61 118.8 . . ?
C68 C62 H62 118.8 . . ?
C68 C62 C72 122.4(5) . . ?
C72 C62 H62 118.8 . . ?
C73 C63 C135 124.7(17) . . ?
C73 C63 C145 114.6(13) . . ?
C145 C63 C135 120.4(17) . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.4 . . ?
H63B C63A H63C 109.5 . . ?
C212 C63A H63A 108.9 . . ?
C212 C63A H63B 108.5 . . ?
C212 C63A H63C 111.1 . . ?
C86 C64 C18 123.3(4) . . ?
C104 C64 C18 117.1(4) . . ?
C104 C64 C86 119.5(4) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C97 C65 H65A 109.5 . . ?
C97 C65 H65B 109.5 . . ?
C97 C65 H65C 109.5 . . ?
C10 C66 C114 121.2(4) . . ?
C40 C66 C10 119.2(4) . . ?
C40 C66 C114 119.2(4) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C93 C67 H67A 109.5 . . ?
C93 C67 H67B 109.5 . . ?
C93 C67 H67C 109.5 . . ?
C58 C68 C16 120.3(4) . . ?
C62 C68 C16 121.3(5) . . ?
C62 C68 C58 118.4(5) . . ?
H69A C69 H69B 107.5 . . ?
C107 C69 H69A 108.5 . . ?
C107 C69 H69B 108.5 . . ?
C107 C69 C143 115.2(14) . . ?
C143 C69 H69A 108.5 . . ?
C143 C69 H69B 108.5 . . ?
C1A C69A H69C 108.1 . . ?
C1A C69A H69D 108.1 . . ?
C1A C69A C207 116.9(14) . . ?
H69C C69A H69D 107.3 . . ?
C207 C69A H69C 108.1 . . ?
C207 C69A H69D 108.1 . . ?
C34 C70 H70 119.0 . . ?
C50 C70 C34 122.0(5) . . ?
C50 C70 H70 119.0 . . ?
C35 C71 C2 114.6(8) . . ?
C35 C71 C85 110.1(12) . . ?
C35 C71 C161 106.2(13) . . ?
C85 C71 C2 112.5(11) . . ?
C85 C71 C161 107.5(10) . . ?
C161 C71 C2 105.5(11) . . ?
C62 C72 C93 120.2(5) . . ?
C136 C72 C62 117.2(5) . . ?
C136 C72 C93 122.6(5) . . ?
C9 C73 H73 116.2 . . ?
C63 C73 C9 127.7(13) . . ?
C63 C73 H73 116.2 . . ?
C9A C73A H73A 119.7 . . ?
C79A C73A C9A 120.6(14) . . ?
C79A C73A H73A 119.7 . . ?
C14 C74 C46 119.7(4) . . ?
C14 C74 H74 120.1 . . ?
C46 C74 H74 120.1 . . ?
C43 C75 H75A 108.6 . . ?
C43 C75 H75B 110.6 . . ?
C43 C75 H75C 109.1 . . ?
C43A C75 H75D 109.3 . . ?
C43A C75 H75E 109.1 . . ?
C43A C75 H75F 110.1 . . ?
H75A C75 H75B 109.4 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H75D C75 H75E 109.4 . . ?
H75D C75 H75F 109.5 . . ?
H75E C75 H75F 109.4 . . ?
C110 C76 O14 119.6(4) . . ?
C110 C76 C142 120.5(4) . . ?
C142 C76 O14 119.9(4) . . ?
C147 C77 C43 121.2(16) . . ?
C153 C77 C43 120.6(15) . . ?
C153 C77 C147 118.0(15) . . ?
C1C C77A C1D 117.2(13) . . ?
C1C C77A C43A 119.1(18) . . ?
C1D C77A C43A 123.6(16) . . ?
C106 C78 H78 119.6 . . ?
C138 C78 H78 119.6 . . ?
C138 C78 C106 120.9(5) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C135 C79 H79A 109.5 . . ?
C135 C79 H79B 109.5 . . ?
C135 C79 H79C 109.5 . . ?
C73A C79A C201 122.8(13) . . ?
C73A C79A C212 120.2(14) . . ?
C201 C79A C212 116.6(12) . . ?
C84 C80 C102 119.2(4) . . ?
C166 C80 C84 118.8(5) . . ?
C166 C80 C102 121.7(5) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C93 C81 H81A 109.5 . . ?
C93 C81 H81B 109.5 . . ?
C93 C81 H81C 109.5 . . ?
C34 C82 H82A 109.6 . . ?
C34 C82 H82B 109.6 . . ?
C42 C82 C34 110.2(4) . . ?
C42 C82 H82A 109.6 . . ?
C42 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
O29 C83 H83 105.9 . . ?
C149 C83 O29 90.0(10) . . ?
C149 C83 H83 105.9 . . ?
C149 C83 H83A 106.2 . . ?
C149 C83 C169 122.6(14) . . ?
C169 C83 O29 124.4(13) . . ?
C169 C83 H83 105.9 . . ?
C169 C83 H83A 106.2 . . ?
O29A C83 H83A 106.2 . . ?
O29A C83 C149 110.5(14) . . ?
O29A C83 C169 103.9(15) . . ?
C54 C84 H84 119.5 . . ?
C80 C84 C54 121.0(4) . . ?
C80 C84 H84 119.5 . . ?
C71 C85 H85A 109.5 . . ?
C71 C85 H85B 109.5 . . ?
C71 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O18 C86 C64 120.7(4) . . ?
O18 C86 C152 119.6(4) . . ?
C152 C86 C64 119.7(4) . . ?
O21 C87 H87A 109.8 . . ?
O21 C87 H87B 109.8 . . ?
O21 C87 C165 109.2(12) . . ?
H87A C87 H87B 108.3 . . ?
C165 C87 H87A 109.8 . . ?
C165 C87 H87B 109.8 . . ?
C24 C88 H88 119.8 . . ?
C24 C88 C106 120.3(4) . . ?
C106 C88 H88 119.8 . . ?
C179 C89 C19 119.8(7) . . ?
C179 C89 C183 120.0 . . ?
C183 C89 C19 120.1(7) . . ?
O7 C179 C89 123.8(6) . . ?
O7 C179 C45 115.6(6) . . ?
C45 C179 C89 120.0 . . ?
C179 C45 C25 117.5(8) . . ?
C179 C45 C181 120.0 . . ?
C181 C45 C25 122.5(8) . . ?
C45 C181 H181 120.0 . . ?
C91 C181 C45 120.0 . . ?
C91 C181 H181 120.0 . . ?
C181 C91 C185 115.5(10) . . ?
C183 C91 C181 120.0 . . ?
C183 C91 C185 123.7(9) . . ?
C89 C183 H183 120.0 . . ?
C91 C183 C89 120.0 . . ?
C91 C183 H183 120.0 . . ?
C204 C89A C19A 126.0(15) . . ?
C205 C89A C19A 113(2) . . ?
C205 C89A C204 121(2) . . ?
C26 C90 C48 120.0(5) . . ?
C26 C90 H90 120.0 . . ?
C48 C90 H90 120.0 . . ?
C1B C91A C205 116(2) . . ?
C1B C91A C208 124(2) . . ?
C205 C91A C208 116(2) . . ?
C20 C92 H92 118.8 . . ?
C46 C92 C20 122.3(4) . . ?
C46 C92 H92 118.8 . . ?
C17 C93 C72 109.5(6) . . ?
C67 C93 C17 110.1(8) . . ?
C67 C93 C72 113.1(6) . . ?
C81 C93 C17 101.4(9) . . ?
C81 C93 C67 110.5(8) . . ?
C81 C93 C72 111.6(6) . . ?
C110 C94 H94 119.5 . . ?
C112 C94 H94 119.5 . . ?
C112 C94 C110 120.9(5) . . ?
C27 C95 C132 118.1(7) . . ?
C27 C95 C182 121.1(7) . . ?
C132 C95 C182 120.3(5) . . ?
O15 C96 C26 117.8(5) . . ?
O19 C96 O15 126.3(5) . . ?
O19 C96 C26 115.9(4) . . ?
C65 C97 C57 107.1(7) . . ?
C65 C97 C144 112.2(6) . . ?
C115 C97 C57 109.0(7) . . ?
C115 C97 C65 111.0(8) . . ?
C115 C97 C144 110.6(5) . . ?
C144 C97 C57 106.6(6) . . ?
C104 C98 C180 123.6(6) . . ?
C158 C98 C104 115.0(5) . . ?
C158 C98 C180 121.3(5) . . ?
N4 C99 C3 122.6(5) . . ?
N4 C99 H99 118.7 . . ?
C3 C99 H99 118.7 . . ?
O28 C100 C54 117.6(4) . . ?
O30 C100 O28 123.9(4) . . ?
O30 C100 C54 118.5(4) . . ?
H10A C101 H10B 108.0 . . ?
C121 C101 H10A 109.4 . . ?
C121 C101 H10B 109.4 . . ?
C164 C101 H10A 109.4 . . ?
C164 C101 H10B 109.4 . . ?
C164 C101 C121 111.3(12) . . ?
C23 C102 C80 121.2(5) . . ?
C109 C102 C23 116.1(6) . . ?
C109 C102 C80 122.6(6) . . ?
H10C C103 H10D 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C130 C103 H10C 109.5 . . ?
C130 C103 H10D 109.5 . . ?
C130 C103 H10E 109.5 . . ?
C64 C104 C98 123.2(5) . . ?
C64 C104 H104 118.4 . . ?
C98 C104 H104 118.4 . . ?
C33 C105 C112 109.2(6) . . ?
C33 C105 C117 108.1(7) . . ?
C117 C105 C112 107.4(5) . . ?
C127 C105 C33 109.6(7) . . ?
C127 C105 C112 112.7(6) . . ?
C127 C105 C117 109.7(7) . . ?
C78 C106 C28 122.7(5) . . ?
C78 C106 C88 115.3(4) . . ?
C88 C106 C28 122.0(4) . . ?
C69 C107 C133 114.0(17) . . ?
C128 C107 C69 131(2) . . ?
C128 C107 C133 113(2) . . ?
C28 C108 C48 121.4(5) . . ?
C28 C108 H108 119.3 . . ?
C48 C108 H108 119.3 . . ?
C53 C109 H109 119.8 . . ?
C102 C109 C53 120.4(7) . . ?
C102 C109 H109 119.8 . . ?
C76 C110 C94 119.5(5) . . ?
C76 C110 C114 124.4(4) . . ?
C94 C110 C114 115.9(5) . . ?
H11B C111 H11C 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C180 C111 H11B 109.5 . . ?
C180 C111 H11C 109.5 . . ?
C180 C111 H11D 109.5 . . ?
C94 C112 C105 121.0(6) . . ?
C154 C112 C94 117.1(5) . . ?
C154 C112 C105 121.9(6) . . ?
H11E C113 H11F 109.5 . . ?
H11E C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C134 C113 H11E 109.5 . . ?
C134 C113 H11F 109.5 . . ?
C134 C113 H11G 109.5 . . ?
C66 C114 H11H 107.5 . . ?
C66 C114 H11I 107.5 . . ?
C110 C114 C66 119.2(4) . . ?
C110 C114 H11H 107.5 . . ?
C110 C114 H11I 107.5 . . ?
H11H C114 H11I 107.0 . . ?
C97 C115 H11J 109.5 . . ?
C97 C115 H11K 109.5 . . ?
C97 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C148 C116 C51 123.1(6) . . ?
C148 C116 C166 119.1(4) . . ?
C166 C116 C51 117.7(6) . . ?
C105 C117 H11M 109.5 . . ?
C105 C117 H11N 109.5 . . ?
C105 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C120 C118 C184 117.2(5) . . ?
C120 C118 C213 118.6(5) . . ?
C184 C118 C213 124.1(5) . . ?
O23 C119 C31 110.5(7) . . ?
O23 C119 H119 108.3 . . ?
O23 C119 C139 110.8(7) . . ?
C31 C119 H119 108.3 . . ?
C139 C119 C31 110.6(9) . . ?
C139 C119 H119 108.3 . . ?
O9 C120 C118 116.7(4) . . ?
O9 C120 C156 120.1(4) . . ?
C156 C120 C118 123.2(5) . . ?
C13 C121 C101 118.2(12) . . ?
C13 C121 C147 120.2(14) . . ?
C147 C121 C101 121.4(14) . . ?
C58 C122 C126 123.3(4) . . ?
C58 C122 C136 116.8(5) . . ?
C136 C122 C126 119.8(5) . . ?
C49 C123 H12A 109.5 . . ?
C49 C123 H12B 109.5 . . ?
C49 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C60 C124 C182 121.6(4) . . ?
C150 C124 C60 118.2(5) . . ?
C150 C124 C182 120.1(5) . . ?
C37 C125 C47 113.5(8) . . ?
C37 C125 C177 95.0(13) . . ?
C47 C125 C177 106.8(9) . . ?
C137 C125 C37 118.4(10) . . ?
C137 C125 C47 113.7(7) . . ?
C137 C125 C177 106.7(13) . . ?
C122 C126 H12D 108.4 . . ?
C122 C126 H12E 108.4 . . ?
C122 C126 C156 115.5(4) . . ?
H12D C126 H12E 107.5 . . ?
C156 C126 H12D 108.4 . . ?
C156 C126 H12E 108.4 . . ?
C105 C127 H12F 109.5 . . ?
C105 C127 H12G 109.5 . . ?
C105 C127 H12H 109.5 . . ?
H12F C127 H12G 109.5 . . ?
H12F C127 H12H 109.5 . . ?
H12G C127 H12H 109.5 . . ?
O17 C128 C107 113(3) . . ?
O17 C128 C164 122(3) . . ?
C107 C128 C164 125(3) . . ?
H12I C129 H12J 109.5 . . ?
H12I C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
C180 C129 H12I 109.5 . . ?
C180 C129 H12J 109.5 . . ?
C180 C129 H12K 109.5 . . ?
O26 C130 C55 108.7(4) . . ?
O26 C130 C103 109.3(4) . . ?
O26 C130 H130 108.8 . . ?
C55 C130 H130 108.8 . . ?
C103 C130 C55 112.4(5) . . ?
C103 C130 H130 108.8 . . ?
C13 C131 C25 120.1(11) . . ?
C153 C131 C13 117.3(13) . . ?
C153 C131 C25 122.4(12) . . ?
O22 C132 C95 117.9(6) . . ?
O22 C132 C172 119.8(5) . . ?
C172 C132 C95 122.2(5) . . ?
C29 C133 C107 124.5(16) . . ?
C29 C133 H133 117.8 . . ?
C107 C133 H133 117.8 . . ?
C15 C134 C50 109.9(5) . . ?
C15 C134 C59 110.1(6) . . ?
C15 C134 C113 107.6(8) . . ?
C59 C134 C50 111.1(5) . . ?
C113 C134 C50 109.2(5) . . ?
C113 C134 C59 109.0(6) . . ?
C63 C135 C157 103(2) . . ?
C63 C135 C159 110.0(16) . . ?
C79 C135 C63 109.1(17) . . ?
C79 C135 C157 108(3) . . ?
C79 C135 C159 111(2) . . ?
C159 C135 C157 115(2) . . ?
C72 C136 C122 123.1(5) . . ?
C72 C136 H136 118.5 . . ?
C122 C136 H136 118.5 . . ?
C125 C137 H13A 109.5 . . ?
C125 C137 H13B 109.5 . . ?
C125 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
N1 C138 C78 123.2(4) . . ?
N1 C138 H138 118.4 . . ?
C78 C138 H138 118.4 . . ?
C119 C139 H13D 109.5 . . ?
C119 C139 H13E 109.5 . . ?
C119 C139 H13F 109.5 . . ?
H13D C139 H13E 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
H14A C140 H14B 107.5 . . ?
C152 C140 H14A 108.5 . . ?
C152 C140 H14B 108.5 . . ?
C152 C140 C172 115.2(5) . . ?
C172 C140 H14A 108.5 . . ?
C172 C140 H14B 108.5 . . ?
C9 C141 O13 118.9(9) . . ?
C143 C141 O13 118.6(9) . . ?
C143 C141 C9 122.5(10) . . ?
C76 C142 C213 123.7(5) . . ?
C154 C142 C76 118.8(5) . . ?
C154 C142 C213 117.4(5) . . ?
C141 C143 C69 123.5(10) . . ?
C141 C143 C145 116.4(12) . . ?
C145 C143 C69 119.5(11) . . ?
C150 C144 C97 120.7(5) . . ?
C162 C144 C97 122.3(5) . . ?
C162 C144 C150 117.0(5) . . ?
C63 C145 C143 124.7(13) . . ?
C63 C145 H145 117.6 . . ?
C143 C145 H145 117.6 . . ?
C52 C146 H146 121.0 . . ?
C168 C146 C52 118.0(5) . . ?
C168 C146 H146 121.0 . . ?
C77 C147 H147 121.6 . . ?
C121 C147 C77 116.8(14) . . ?
C121 C147 H147 121.6 . . ?
C54 C148 C116 121.2(5) . . ?
C54 C148 H148 119.4 . . ?
C116 C148 H148 119.4 . . ?
C83 C149 H14C 109.5 . . ?
C83 C149 H14D 109.5 . . ?
C83 C149 H14E 109.5 . . ?
H14C C149 H14D 109.5 . . ?
H14C C149 H14E 109.5 . . ?
H14D C149 H14E 109.5 . . ?
C124 C150 C144 123.3(5) . . ?
C124 C150 H150 118.3 . . ?
C144 C150 H150 118.3 . . ?
C5 C151 H15D 109.5 . . ?
C5 C151 H15E 109.5 . . ?
C5 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C86 C152 C140 123.5(5) . . ?
C86 C152 C158 118.3(5) . . ?
C158 C152 C140 118.0(5) . . ?
C77 C153 C131 125.2(15) . . ?
C77 C153 H153 117.4 . . ?
C131 C153 H153 117.4 . . ?
C112 C154 H154 118.5 . . ?
C142 C154 C112 123.1(5) . . ?
C142 C154 H154 118.5 . . ?
C5 C155 H15G 109.5 . . ?
C5 C155 H15H 109.5 . . ?
C5 C155 H15I 109.5 . . ?
H15G C155 H15H 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
C120 C156 C126 119.1(5) . . ?
C170 C156 C120 118.4(5) . . ?
C170 C156 C126 122.5(5) . . ?
C135 C157 H15J 109.5 . . ?
C135 C157 H15K 109.5 . . ?
C135 C157 H15L 109.5 . . ?
H15J C157 H15K 109.5 . . ?
H15J C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
C98 C158 C152 124.1(5) . . ?
C98 C158 H158 117.9 . . ?
C152 C158 H158 117.9 . . ?
C135 C159 H15M 109.5 . . ?
C135 C159 H15N 109.5 . . ?
C135 C159 H15O 109.5 . . ?
H15M C159 H15N 109.5 . . ?
H15M C159 H15O 109.5 . . ?
H15N C159 H15O 109.5 . . ?
C30 C160 H16C 109.5 . . ?
C30 C160 H16D 109.5 . . ?
C30 C160 H16E 109.5 . . ?
H16C C160 H16D 109.5 . . ?
H16C C160 H16E 109.5 . . ?
H16D C160 H16E 109.5 . . ?
C71 C161 H16F 109.5 . . ?
C71 C161 H16G 109.5 . . ?
C71 C161 H16H 109.5 . . ?
H16F C161 H16G 109.5 . . ?
H16F C161 H16H 109.5 . . ?
H16G C161 H16H 109.5 . . ?
C42 C162 H162 118.8 . . ?
C144 C162 C42 122.5(5) . . ?
C144 C162 H162 118.8 . . ?
C49 C163 H16I 109.5 . . ?
C49 C163 H16J 109.5 . . ?
C49 C163 H16K 109.5 . . ?
H16I C163 H16J 109.5 . . ?
H16I C163 H16K 109.5 . . ?
H16J C163 H16K 109.5 . . ?
C11 C164 C101 119.0(14) . . ?
C11 C164 C128 118(2) . . ?
C128 C164 C101 122(2) . . ?
C87 C165 H16L 109.5 . . ?
C87 C165 H16M 109.5 . . ?
C87 C165 H16N 109.5 . . ?
H16L C165 H16M 109.5 . . ?
H16L C165 H16N 109.5 . . ?
H16M C165 H16N 109.5 . . ?
C80 C166 C116 120.7(5) . . ?
C80 C166 H166 119.7 . . ?
C116 C166 H166 119.7 . . ?
C39 C167 H16O 109.5 . . ?
C39 C167 H16P 109.5 . . ?
C39 C167 H16Q 109.5 . . ?
H16O C167 H16P 109.5 . . ?
H16O C167 H16Q 109.5 . . ?
H16P C167 H16Q 109.5 . . ?
N4 C168 C146 124.2(5) . . ?
N4 C168 H168 117.9 . . ?
C146 C168 H168 117.9 . . ?
C83 C169 H16R 109.5 . . ?
C83 C169 H16S 109.5 . . ?
C83 C169 H16T 109.5 . . ?
H16R C169 H16S 109.5 . . ?
H16R C169 H16T 109.5 . . ?
H16S C169 H16T 109.5 . . ?
C47 C170 H170 119.2 . . ?
C156 C170 C47 121.7(5) . . ?
C156 C170 H170 119.2 . . ?
C39 C171 H17D 109.0 . . ?
C39 C171 H17E 110.2 . . ?
C39 C171 H17F 109.2 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C61 C172 C140 121.2(7) . . ?
C132 C172 C61 117.8(7) . . ?
C132 C172 C140 120.5(5) . . ?
C43 C173 H17G 111.3 . . ?
C43 C173 H17H 108.8 . . ?
C43 C173 H17I 108.3 . . ?
H17G C173 H17H 109.4 . . ?
H17G C173 H17I 109.4 . . ?
H17H C173 H17I 109.5 . . ?
C30 C174 H17J 109.5 . . ?
C30 C174 H17K 109.5 . . ?
C30 C174 H17L 109.5 . . ?
H17J C174 H17K 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
C1A C175 O13 116.6(13) . . ?
C1A C175 C9A 126.0(15) . . ?
C9A C175 O13 116.4(14) . . ?
C30 C176 H17M 109.5 . . ?
C30 C176 H17N 109.5 . . ?
C30 C176 H17O 109.5 . . ?
H17M C176 H17N 109.5 . . ?
H17M C176 H17O 109.5 . . ?
H17N C176 H17O 109.5 . . ?
C125 C177 H17P 109.5 . . ?
C125 C177 H17Q 109.5 . . ?
C125 C177 H17R 109.5 . . ?
H17P C177 H17Q 109.5 . . ?
H17P C177 H17R 109.5 . . ?
H17Q C177 H17R 109.5 . . ?
N2 C178 C23 123.3(6) . . ?
N2 C178 H178 118.3 . . ?
C23 C178 H178 118.3 . . ?
C7 C180 C98 112.3(6) . . ?
C7 C180 C111 108.1(7) . . ?
C7 C180 C129 110.3(7) . . ?
C98 C180 C129 107.4(6) . . ?
C111 C180 C98 111.8(6) . . ?
C111 C180 C129 106.8(7) . . ?
C95 C182 C124 115.1(5) . . ?
C95 C182 H18C 108.5 . . ?
C95 C182 H18D 108.5 . . ?
C124 C182 H18C 108.5 . . ?
C124 C182 H18D 108.5 . . ?
H18C C182 H18D 107.5 . . ?
C47 C184 H184 119.3 . . ?
C118 C184 C47 121.4(5) . . ?
C118 C184 H184 119.3 . . ?
C91 C185 C198 118.5(13) . . ?
C91 C185 C199 106.8(13) . . ?
C91 C185 C200 104.1(14) . . ?
C199 C185 C198 108.3(15) . . ?
C200 C185 C198 107.4(17) . . ?
C200 C185 C199 111.8(18) . . ?
C185 C198 H19E 109.8 . . ?
C185 C198 H19F 108.3 . . ?
C185 C198 H19G 110.4 . . ?
H19E C198 H19F 109.4 . . ?
H19E C198 H19G 109.4 . . ?
H19F C198 H19G 109.5 . . ?
H19H C198 H19I 109.5 . . ?
H19H C198 H19J 109.6 . . ?
H19I C198 H19J 109.5 . . ?
C208 C198 H19H 110.9 . . ?
C208 C198 H19I 109.6 . . ?
C208 C198 H19J 107.8 . . ?
C185 C199 H19K 109.5 . . ?
C185 C199 H19L 109.5 . . ?
C185 C199 H19M 109.5 . . ?
H19K C199 H19L 109.5 . . ?
H19K C199 H19M 109.5 . . ?
H19L C199 H19M 109.5 . . ?
C185 C200 H20A 109.5 . . ?
C185 C200 H20B 109.5 . . ?
C185 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C1A C201 C79A 118.7(14) . . ?
C1A C201 H201 120.7 . . ?
C79A C201 H201 120.7 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C203 C202 H20D 109.5 . . ?
C203 C202 H20E 109.5 . . ?
C203 C202 H20F 109.5 . . ?
O21 C203 H20G 108.8 . . ?
O21 C203 H20H 108.8 . . ?
C202 C203 O21 113.7(16) . . ?
C202 C203 H20G 108.8 . . ?
C202 C203 H20H 108.8 . . ?
H20G C203 H20H 107.7 . . ?
C45A C204 O7 123.5(13) . . ?
C45A C204 C89A 124.7(15) . . ?
C89A C204 O7 111.7(12) . . ?
C89A C205 C91A 116(2) . . ?
C89A C205 H205 121.9 . . ?
C91A C205 H205 121.9 . . ?
C1C C206 C25A 122.4(11) . . ?
C13A C206 C1C 117.9(12) . . ?
C13A C206 C25A 119.6(11) . . ?
C1G C207 C1F 108.5(17) . . ?
C69A C207 C1F 117.6(16) . . ?
C69A C207 C1G 132.4(19) . . ?
C1J C208 C91A 106(2) . . ?
C198 C208 C1J 111.7(16) . . ?
C198 C208 C91A 102.9(17) . . ?
C198 C208 C210 114.5(17) . . ?
C210 C208 C1J 109.2(16) . . ?
C210 C208 C91A 112(2) . . ?
C43A C209 H20I 109.5 . . ?
C43A C209 H20J 109.5 . . ?
C43A C209 H20K 109.5 . . ?
H20I C209 H20J 109.5 . . ?
H20I C209 H20K 109.5 . . ?
H20J C209 H20K 109.5 . . ?
C208 C210 H21G 109.5 . . ?
C208 C210 H21H 109.5 . . ?
C208 C210 H21I 109.5 . . ?
H21G C210 H21H 109.5 . . ?
H21G C210 H21I 109.5 . . ?
H21H C210 H21I 109.5 . . ?
C39A C211 H21J 109.5 . . ?
C39A C211 H21K 109.5 . . ?
C39A C211 H21L 109.5 . . ?
H21J C211 H21K 109.5 . . ?
H21J C211 H21L 109.5 . . ?
H21K C211 H21L 109.5 . . ?
C1L C212 C79A 109.3(12) . . ?
C1M C212 C1L 113.2(16) . . ?
C1M C212 C79A 110.4(15) . . ?
C63A C212 C1L 112.1(15) . . ?
C63A C212 C1M 101(2) . . ?
C63A C212 C79A 110.8(15) . . ?
C118 C213 C142 112.1(4) . . ?
C118 C213 H21M 109.2 . . ?
C118 C213 H21N 109.2 . . ?
C142 C213 H21M 109.2 . . ?
C142 C213 H21N 109.2 . . ?
H21M C213 H21N 107.9 . . ?
N5 C186 C187 179.1(11) . . ?
C186 C187 H18E 109.5 . . ?
C186 C187 H18F 109.5 . . ?
C186 C187 H18G 109.5 . . ?
H18E C187 H18F 109.5 . . ?
H18E C187 H18G 109.5 . . ?
H18F C187 H18G 109.5 . . ?
N6 C188 C189 179.4(11) . . ?
C188 C189 H18H 109.5 . . ?
C188 C189 H18I 109.5 . . ?
C188 C189 H18J 109.5 . . ?
H18H C189 H18I 109.5 . . ?
H18H C189 H18J 109.5 . . ?
H18I C189 H18J 109.5 . . ?
N7 C190 C191 176.0(10) . . ?
C190 C191 H19N 109.5 . . ?
C190 C191 H19O 109.5 . . ?
C190 C191 H19P 109.5 . . ?
H19N C191 H19O 109.5 . . ?
H19N C191 H19P 109.5 . . ?
H19O C191 H19P 109.5 . . ?
N8 C192 C193 178.5(9) . . ?
C192 C193 H19Q 109.5 . . ?
C192 C193 H19R 109.5 . . ?
C192 C193 H19S 109.5 . . ?
H19Q C193 H19R 109.5 . . ?
H19Q C193 H19S 109.5 . . ?
H19R C193 H19S 109.5 . . ?
N9 C194 C195 178.5(9) . . ?
C194 C195 H19T 109.5 . . ?
C194 C195 H19U 109.5 . . ?
C194 C195 H19V 109.5 . . ?
H19T C195 H19U 109.5 . . ?
H19T C195 H19V 109.5 . . ?
H19U C195 H19V 109.5 . . ?
C197 C196 N10 171.0(11) . . ?
C196 C197 H19W 109.5 . . ?
C196 C197 H19X 109.5 . . ?
C196 C197 H19Y 109.5 . . ?
H19W C197 H19X 109.5 . . ?
H19W C197 H19Y 109.5 . . ?
H19X C197 H19Y 109.5 . . ?
C83 O29A Ti2 174.0(15) . . ?
C49 C214 H21O 109.5 . . ?
C49 C214 H21P 109.5 . . ?
C49 C214 H21Q 109.5 . . ?
H21O C214 H21P 109.5 . . ?
H21O C214 H21Q 109.5 . . ?
H21P C214 H21Q 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 O10 C12 O6 -1.8(7) . . . . ?
Ti1 O10 C12 C20 178.1(3) . . . . ?
Ti1 O14 C76 C110 -82.6(4) . . . . ?
Ti1 O14 C76 C142 98.2(4) . . . . ?
Ti1 O16 C49 C123 36(2) . . . . ?
Ti1 O16 C49 C163 -106(2) . . . . ?
Ti1 O16 C49 C214 177.8(18) . . . . ?
Ti1 O26 C130 C55 -80.3(6) . . . . ?
Ti1 O26 C130 C103 156.6(4) . . . . ?
Ti1 O30 C100 O28 10.0(9) . . . . ?
Ti1 O30 C100 C54 -168.0(4) . . . . ?
Ti1 N1 C24 C88 172.5(3) 3_666 . . . ?
Ti1 N1 C138 C78 -174.1(3) 3_666 . . . ?
Ti2 O3 C51 O27 -0.1(13) . . . . ?
Ti2 O3 C51 C116 175.1(5) . . . . ?
Ti2 O5 C38 O2 18.5(9) . . . . ?
Ti2 O5 C38 C48 -163.3(4) . . . . ?
Ti2 O17 C1G C1H 85(2) . . . . ?
Ti2 O17 C1G C207 -93(2) . . . . ?
Ti2 O17 C128 C107 -77(3) . . . . ?
Ti2 O17 C128 C164 96(3) . . . . ?
Ti2 O25 C5 C151 -128(3) . . . . ?
Ti2 O25 C5 C155 17(4) . . . . ?
Ti2 O29 C83 C149 151.6(9) . . . . ?
Ti2 O29 C83 C169 21(2) . . . . ?
Ti2 N4 C99 C3 -174.7(5) 3_666 . . . ?
Ti2 N4 C168 C146 175.5(5) 3_666 . . . ?
Ti3 O4 C8 O1 33.9(7) . . . . ?
Ti3 O4 C8 C14 -145.6(3) . . . . ?
Ti3 O12 C60 C42 90.7(5) . . . . ?
Ti3 O12 C60 C124 -90.6(5) . . . . ?
Ti3 O19 C96 O15 6.2(10) . . . . ?
Ti3 O19 C96 C26 -174.3(4) . . . . ?
Ti3 O21 C87 C165 171.4(10) . . . . ?
Ti3 O21 C203 C202 -76.5(18) . . . . ?
Ti3 N2 C53 C109 179.5(6) 3_666 . . . ?
Ti3 N2 C178 C23 178.4(5) 3_666 . . . ?
Ti4 O1 C8 O4 -2.7(7) . . . . ?
Ti4 O1 C8 C14 176.7(3) . . . . ?
Ti4 O12 C60 C42 -90.2(5) . . . . ?
Ti4 O12 C60 C124 88.5(5) . . . . ?
Ti4 O15 C96 O19 5.5(7) . . . . ?
Ti4 O15 C96 C26 -174.0(3) . . . . ?
Ti4 O18 C86 C64 90.8(5) . . . . ?
Ti4 O18 C86 C152 -89.9(5) . . . . ?
Ti4 O22 C132 C95 102.7(8) . . . . ?
Ti4 O22 C132 C172 -79.0(9) . . . . ?
Ti5 O2 C38 O5 -13.0(8) . . . . ?
Ti5 O2 C38 C48 168.8(3) . . . . ?
Ti5 O7 C179 C89 -77.0(9) . . . . ?
Ti5 O7 C179 C45 94.0(7) . . . . ?
Ti5 O7 C204 C45A 83.5(15) . . . . ?
Ti5 O7 C204 C89A -94.4(11) . . . . ?
Ti5 O11 C13 C121 160.7(15) . . . . ?
Ti5 O11 C13 C131 -23(3) . . . . ?
Ti5 O11 C13A C1E -97(2) . . . . ?
Ti5 O11 C13A C206 92(2) . . . . ?
Ti5 O13 C141 C9 -79.1(11) . . . . ?
Ti5 O13 C141 C143 99.4(10) . . . . ?
Ti5 O13 C175 C1A -148(3) . . . . ?
Ti5 O13 C175 C9A 42(4) . . . . ?
Ti5 O17 C1G C1H -96(2) . . . . ?
Ti5 O17 C1G C207 86(2) . . . . ?
Ti5 O17 C128 C107 95(3) . . . . ?
Ti5 O17 C128 C164 -92(3) . . . . ?
Ti5 O27 C51 O3 -11.2(13) . . . . ?
Ti5 O27 C51 C116 173.8(5) . . . . ?
Ti6 O6 C12 O10 -27.7(7) . . . . ?
Ti6 O6 C12 C20 152.5(3) . . . . ?
Ti6 O8 C10 C6 -76.2(6) . . . . ?
Ti6 O8 C10 C66 100.9(5) . . . . ?
Ti6 O14 C76 C110 89.0(4) . . . . ?
Ti6 O14 C76 C142 -90.2(4) . . . . ?
Ti6 O24 C58 C68 -87.5(4) . . . . ?
Ti6 O24 C58 C122 90.6(5) . . . . ?
Ti6 O28 C100 O30 -31.1(7) . . . . ?
Ti6 O28 C100 C54 146.9(4) . . . . ?
O1 Ti4 O18 C86 -155.0(3) . . . . ?
O1 Ti4 O22 C132 -29.3(11) . . . . ?
O1 C8 C14 C22 -3.7(6) . . . . ?
O1 C8 C14 C74 180.0(4) . . . . ?
O2 Ti5 O7 C179 -167.5(6) . . . . ?
O2 Ti5 O7 C204 -126.6(7) . . . . ?
O2 Ti5 O11 C13 112(2) . . . . ?
O2 Ti5 O11 C13A -3(2) . . . . ?
O2 Ti5 O13 C141 -17.9(11) . . . . ?
O2 Ti5 O13 C175 -152(3) . . . . ?
O2 C38 C48 C90 -6.8(7) . . . . ?
O2 C38 C48 C108 178.3(5) . . . . ?
O3 Ti2 O25 C5 15(3) . . . . ?
O3 Ti2 O29 C83 -7.4(11) . . . . ?
O3 C51 C116 C148 -179.3(6) . . . . ?
O3 C51 C116 C166 -0.7(9) . . . . ?
O4 Ti3 O21 C87 -10.2(13) . . . . ?
O4 Ti3 O21 C203 -166.5(10) . . . . ?
O4 C8 C14 C22 175.7(4) . . . . ?
O4 C8 C14 C74 -0.6(6) . . . . ?
O5 Ti2 O25 C5 -22(3) . . . . ?
O5 Ti2 O29 C83 -100(5) . . . . ?
O5 C38 C48 C90 174.9(5) . . . . ?
O5 C38 C48 C108 -0.1(7) . . . . ?
O6 Ti6 O8 C10 -8.6(4) . . . . ?
O6 Ti6 O24 C58 121.9(3) . . . . ?
O6 C12 C20 C22 -11.1(6) . . . . ?
O6 C12 C20 C92 168.4(4) . . . . ?
O7 Ti5 O11 C13 21(2) . . . . ?
O7 Ti5 O11 C13A -94(2) . . . . ?
O7 Ti5 O13 C141 92.9(6) . . . . ?
O7 Ti5 O13 C175 -41(3) . . . . ?
O7 C179 C45 C25 7.1(11) . . . . ?
O7 C179 C45 C181 -171.4(8) . . . . ?
O8 Ti6 O24 C58 37.6(3) . . . . ?
O8 C10 C66 C40 178.8(4) . . . . ?
O8 C10 C66 C114 -8.3(7) . . . . ?
O9 Ti6 O8 C10 -178.4(4) . . . . ?
O9 Ti6 O24 C58 -63.5(3) . . . . ?
O9 C120 C156 C126 -5.4(7) . . . . ?
O9 C120 C156 C170 177.5(5) . . . . ?
O10 Ti1 O16 C49 20(2) . . . . ?
O10 Ti1 O26 C130 174.8(4) . . . . ?
O10 C12 C20 C22 169.1(4) . . . . ?
O10 C12 C20 C92 -11.5(6) . . . . ?
O11 Ti5 O7 C179 -77.5(6) . . . . ?
O11 Ti5 O7 C204 -36.6(7) . . . . ?
O11 Ti5 O13 C141 -171.6(6) . . . . ?
O11 Ti5 O13 C175 55(3) . . . . ?
O11 C13 C121 C101 1.7(19) . . . . ?
O11 C13 C121 C147 175.9(13) . . . . ?
O11 C13 C131 C25 -2(2) . . . . ?
O11 C13 C131 C153 -176.3(14) . . . . ?
O11 C13A C206 C1C 167.4(15) . . . . ?
O11 C13A C206 C25A -17(2) . . . . ?
O12 Ti3 O21 C87 -96.4(13) . . . . ?
O12 Ti3 O21 C203 107.4(10) . . . . ?
O12 Ti4 O22 C132 -101.5(8) . . . . ?
O12 C60 C124 C150 178.4(5) . . . . ?
O12 C60 C124 C182 -0.7(8) . . . . ?
O13 Ti5 O7 C179 25.1(7) . . . . ?
O13 Ti5 O7 C204 66.0(7) . . . . ?
O13 Ti5 O11 C13 -74(2) . . . . ?
O13 Ti5 O11 C13A 171(2) . . . . ?
O13 C141 C143 C69 -10.5(16) . . . . ?
O13 C141 C143 C145 178.9(10) . . . . ?
O14 Ti1 O16 C49 -103.5(19) . . . . ?
O14 Ti1 O26 C130 -99.4(4) . . . . ?
O14 Ti6 O8 C10 -96.6(4) . . . . ?
O14 C76 C110 C94 178.5(4) . . . . ?
O14 C76 C110 C114 3.1(6) . . . . ?
O14 C76 C142 C154 -177.5(4) . . . . ?
O14 C76 C142 C213 7.2(6) . . . . ?
O15 Ti4 O18 C86 124.9(3) . . . . ?
O15 Ti4 O22 C132 -12.1(8) . . . . ?
O16 Ti1 O26 C130 3.8(4) . . . . ?
O17 Ti2 O25 C5 -109(3) . . . . ?
O17 Ti2 O29 C83 79.9(10) . . . . ?
O17 Ti5 O11 C13 -155(2) . . . . ?
O17 Ti5 O11 C13A 90(2) . . . . ?
O17 Ti5 O13 C141 -91.4(6) . . . . ?
O17 Ti5 O13 C175 135(3) . . . . ?
O17 C1G C1H C1I 7(3) . . . . ?
O17 C1G C1H C11A 179.6(17) . . . . ?
O17 C1G C207 C1F 179.1(17) . . . . ?
O17 C1G C207 C69A -16(4) . . . . ?
O17 C128 C164 C11 -174(2) . . . . ?
O17 C128 C164 C101 11(4) . . . . ?
O18 Ti4 O22 C132 86.3(8) . . . . ?
O18 C86 C152 C140 6.3(9) . . . . ?
O18 C86 C152 C158 -179.9(5) . . . . ?
O19 Ti3 O21 C87 26.1(17) . . . . ?
O19 Ti3 O21 C203 -130.2(11) . . . . ?
O20 Ti4 O18 C86 -62.1(3) . . . . ?
O20 Ti4 O22 C132 178.4(8) . . . . ?
O20 C4 C34 C70 -178.6(4) . . . . ?
O20 C4 C34 C82 2.6(6) . . . . ?
O22 Ti4 O18 C86 39.6(3) . . . . ?
O22 C132 C172 C61 -174.9(6) . . . . ?
O22 C132 C172 C140 12.1(8) . . . . ?
O23 Ti3 O21 C87 160.7(13) . . . . ?
O23 Ti3 O21 C203 4.4(10) . . . . ?
O24 Ti6 O8 C10 88.4(4) . . . . ?
O24 C58 C68 C16 0.6(6) . . . . ?
O24 C58 C68 C62 -179.6(4) . . . . ?
O24 C58 C122 C126 -1.2(7) . . . . ?
O24 C58 C122 C136 178.4(4) . . . . ?
O25 Ti2 O29 C83 -176.6(10) . . . . ?
O26 Ti1 O16 C49 157.3(19) . . . . ?
O27 Ti5 O7 C179 110.6(7) . . . . ?
O27 Ti5 O7 C204 151.5(7) . . . . ?
O27 Ti5 O11 C13 157(2) . . . . ?
O27 Ti5 O11 C13A 43(2) . . . . ?
O27 Ti5 O13 C141 -0.8(6) . . . . ?
O27 Ti5 O13 C175 -135(3) . . . . ?
O27 C51 C116 C148 -3.8(10) . . . . ?
O27 C51 C116 C166 174.8(7) . . . . ?
O28 Ti6 O8 C10 -21.5(8) . . . . ?
O28 Ti6 O24 C58 -157.1(3) . . . . ?
O29 Ti2 O25 C5 148(3) . . . . ?
O30 Ti1 O16 C49 -13(2) . . . . ?
O30 Ti1 O26 C130 129.6(6) . . . . ?
N1 Ti1 O16 C49 69(2) 3_666 . . . ?
N1 Ti1 O26 C130 97.1(4) 3_666 . . . ?
N1 C24 C88 C106 0.7(7) . . . . ?
N2 Ti3 O21 C87 70.8(13) 3_666 . . . ?
N2 Ti3 O21 C203 -85.5(10) 3_666 . . . ?
N2 C53 C109 C102 3.2(13) . . . . ?
N4 Ti2 O25 C5 59(3) 3_666 . . . ?
N4 Ti2 O29 C83 -83.3(10) 3_666 . . . ?
C1 C4 C34 C70 1.8(6) . . . . ?
C1 C4 C34 C82 -177.0(4) . . . . ?
C1 C18 C64 C86 -96.7(5) . . . . ?
C1 C18 C64 C104 82.0(6) . . . . ?
C1 C44 C50 C70 1.3(7) . . . . ?
C1 C44 C50 C134 178.3(4) . . . . ?
C1A C69A C207 C1F 68.3(19) . . . . ?
C1A C69A C207 C1G -96(3) . . . . ?
C1B C45A C204 O7 176.3(12) . . . . ?
C1B C45A C204 C89A -6(3) . . . . ?
C1B C91A C205 C89A -1(3) . . . . ?
C1B C91A C208 C1J 48(3) . . . . ?
C1B C91A C208 C198 166(2) . . . . ?
C1B C91A C208 C210 -71(3) . . . . ?
C1D C1E C1I C1H 109(2) . . . . ?
C1D C1E C13A O11 -165.0(14) . . . . ?
C1D C1E C13A C206 4(2) . . . . ?
C1E C1D C77A C1C -6(3) . . . . ?
C1E C1D C77A C43A 169.2(19) . . . . ?
C1E C13A C206 C1C -2(3) . . . . ?
C1E C13A C206 C25A 173.3(16) . . . . ?
C1F C29A C39A C1K 106(2) . . . . ?
C1F C29A C39A C21A -2(3) . . . . ?
C1F C29A C39A C211 -128(2) . . . . ?
C1G C1H C1I C1E 98(2) . . . . ?
C1G C1H C11A C29A 4(3) . . . . ?
C1H C1G C207 C1F 1(3) . . . . ?
C1H C1G C207 C69A 166(2) . . . . ?
C1H C11A C29A C1F -4(3) . . . . ?
C1H C11A C29A C39A 176.1(17) . . . . ?
C1I C1E C13A O11 19(2) . . . . ?
C1I C1E C13A C206 -171.4(16) . . . . ?
C1I C1H C11A C29A 176.7(17) . . . . ?
C2 C27 C95 C132 2.1(12) . . . . ?
C2 C27 C95 C182 -170.3(8) . . . . ?
C2 C61 C172 C132 -0.6(12) . . . . ?
C2 C61 C172 C140 172.3(8) . . . . ?
C3 C52 C146 C168 -2.0(9) . . . . ?
C4 C1 C18 C64 71.9(5) . . . . ?
C4 C1 C44 C50 1.0(6) . . . . ?
C4 C34 C70 C50 0.7(7) . . . . ?
C4 C34 C82 C42 -71.4(5) . . . . ?
C6 C10 C66 C40 -4.3(7) . . . . ?
C6 C10 C66 C114 168.7(4) . . . . ?
C6 C16 C68 C58 101.5(5) . . . . ?
C6 C16 C68 C62 -78.3(5) . . . . ?
C8 C14 C22 C20 -177.8(4) . . . . ?
C8 C14 C74 C46 175.4(4) . . . . ?
C9 C19 C89 C179 94.1(13) . . . . ?
C9 C19 C89 C183 -81.7(12) . . . . ?
C9 C141 C143 C69 168.0(11) . . . . ?
C9 C141 C143 C145 -2.7(17) . . . . ?
C9A C19A C89A C204 101(2) . . . . ?
C9A C19A C89A C205 -77(2) . . . . ?
C9A C73A C79A C201 4(3) . . . . ?
C9A C73A C79A C212 176.5(18) . . . . ?
C10 C6 C16 C68 -55.3(6) . . . . ?
C10 C6 C36 C32 -0.7(7) . . . . ?
C10 C66 C114 C110 44.8(7) . . . . ?
C11 C29 C39 C21 171.2(18) . . . . ?
C11 C29 C39 C167 46(3) . . . . ?
C11 C29 C39 C171 -80(2) . . . . ?
C11 C29 C133 C107 -7(3) . . . . ?
C11A C1H C1I C1E -75.1(17) . . . . ?
C11A C29A C39A C1K -74(3) . . . . ?
C11A C29A C39A C21A 178.6(19) . . . . ?
C11A C29A C39A C211 52(3) . . . . ?
C12 C20 C22 C14 -176.7(4) . . . . ?
C12 C20 C92 C46 176.9(4) . . . . ?
C13 C121 C147 C77 3(2) . . . . ?
C13 C131 C153 C77 -1(3) . . . . ?
C13A C1E C1I C1H -75(2) . . . . ?
C16 C6 C10 O8 6.4(6) . . . . ?
C16 C6 C10 C66 -170.6(4) . . . . ?
C16 C6 C36 C32 173.3(4) . . . . ?
C18 C1 C4 O20 -6.0(6) . . . . ?
C18 C1 C4 C34 173.7(4) . . . . ?
C18 C1 C44 C50 -175.2(4) . . . . ?
C18 C64 C86 O18 -3.1(8) . . . . ?
C18 C64 C86 C152 177.6(5) . . . . ?
C18 C64 C104 C98 -177.4(5) . . . . ?
C19 C9 C73 C63 175.0(16) . . . . ?
C19 C9 C141 O13 6.4(17) . . . . ?
C19 C9 C141 C143 -172.0(12) . . . . ?
C19 C89 C179 O7 -5.1(11) . . . . ?
C19 C89 C179 C45 -175.8(10) . . . . ?
C19 C89 C183 C91 175.8(10) . . . . ?
C19A C9A C73A C79A 174(2) . . . . ?
C19A C9A C175 O13 -3(2) . . . . ?
C19A C9A C175 C1A -171.7(18) . . . . ?
C19A C89A C204 O7 5(2) . . . . ?
C19A C89A C204 C45A -173.0(19) . . . . ?
C19A C89A C205 C91A 177.6(19) . . . . ?
C22 C14 C74 C46 -0.9(7) . . . . ?
C22 C20 C92 C46 -3.7(7) . . . . ?
C23 C102 C109 C53 0.6(11) . . . . ?
C24 N1 C138 C78 1.0(6) . . . . ?
C24 C88 C106 C28 -178.9(4) . . . . ?
C24 C88 C106 C78 2.1(6) . . . . ?
C25 C45 C181 C91 -178.5(11) . . . . ?
C25 C131 C153 C77 -175.5(18) . . . . ?
C25A C45A C204 O7 -9(3) . . . . ?
C25A C45A C204 C89A 168.8(16) . . . . ?
C27 C2 C61 C172 -1.2(14) . . . . ?
C27 C2 C71 C35 -149.4(13) . . . . ?
C27 C2 C71 C85 -22.8(17) . . . . ?
C27 C2 C71 C161 94.1(15) . . . . ?
C27 C95 C132 O22 174.2(6) . . . . ?
C27 C95 C132 C172 -4.1(9) . . . . ?
C27 C95 C182 C124 -125.6(6) . . . . ?
C29 C11 C164 C101 177.6(17) . . . . ?
C29 C11 C164 C128 2(3) . . . . ?
C29A C1F C207 C1G -1(2) . . . . ?
C29A C1F C207 C69A -168.8(16) . . . . ?
C30 C32 C36 C6 179.3(4) . . . . ?
C30 C32 C40 C66 179.9(4) . . . . ?
C32 C40 C66 C10 2.3(7) . . . . ?
C32 C40 C66 C114 -170.8(4) . . . . ?
C33 C105 C112 C94 -127.9(7) . . . . ?
C33 C105 C112 C154 53.5(8) . . . . ?
C36 C6 C10 O8 -179.5(4) . . . . ?
C36 C6 C10 C66 3.5(7) . . . . ?
C36 C6 C16 C68 130.8(5) . . . . ?
C36 C32 C40 C66 0.5(7) . . . . ?
C38 C48 C90 C26 -172.9(4) . . . . ?
C38 C48 C108 C28 173.7(4) . . . . ?
C39 C29 C133 C107 -175(2) . . . . ?
C40 C32 C36 C6 -1.2(7) . . . . ?
C40 C66 C114 C110 -142.3(5) . . . . ?
C41 C43 C77 C147 117(2) . . . . ?
C41 C43 C77 C153 -66(2) . . . . ?
C41 C43A C77A C1C 1(3) . . . . ?
C41 C43A C77A C1D -174(2) . . . . ?
C42 C60 C124 C150 -2.9(8) . . . . ?
C42 C60 C124 C182 178.0(5) . . . . ?
C43 C77 C147 C121 172.7(16) . . . . ?
C43 C77 C153 C131 -173.4(16) . . . . ?
C44 C1 C4 O20 177.8(4) . . . . ?
C44 C1 C4 C34 -2.5(6) . . . . ?
C44 C1 C18 C64 -112.1(5) . . . . ?
C44 C50 C70 C34 -2.1(7) . . . . ?
C44 C50 C134 C15 47.6(8) . . . . ?
C44 C50 C134 C59 169.6(5) . . . . ?
C44 C50 C134 C113 -70.2(7) . . . . ?
C45A C1B C91A C205 0(3) . . . . ?
C45A C1B C91A C208 -158(2) . . . . ?
C45A C25A C206 C1C -109(2) . . . . ?
C45A C25A C206 C13A 76(2) . . . . ?
C46 C52 C146 C168 175.5(5) . . . . ?
C51 C116 C148 C54 177.1(6) . . . . ?
C51 C116 C166 C80 -179.3(6) . . . . ?
C52 C3 C99 N4 -1.6(11) . . . . ?
C52 C46 C74 C14 -175.5(4) . . . . ?
C52 C46 C92 C20 178.0(5) . . . . ?
C52 C146 C168 N4 -0.2(10) . . . . ?
C53 N2 C178 C23 2.8(9) . . . . ?
C56 C26 C90 C48 -1.7(7) . . . . ?
C56 C26 C96 O15 -175.1(4) . . . . ?
C56 C26 C96 O19 5.3(6) . . . . ?
C56 C28 C106 C78 179.1(4) . . . . ?
C56 C28 C106 C88 0.2(7) . . . . ?
C56 C28 C108 C48 0.4(7) . . . . ?
C57 C97 C144 C150 -69.7(8) . . . . ?
C57 C97 C144 C162 109.3(8) . . . . ?
C58 C122 C126 C156 -98.5(6) . . . . ?
C58 C122 C136 C72 2.6(7) . . . . ?
C60 C42 C82 C34 103.4(6) . . . . ?
C60 C42 C162 C144 -1.7(9) . . . . ?
C60 C124 C150 C144 0.1(9) . . . . ?
C60 C124 C182 C95 -102.4(6) . . . . ?
C61 C2 C27 C95 0.4(14) . . . . ?
C61 C2 C71 C35 31.7(18) . . . . ?
C61 C2 C71 C85 158.4(12) . . . . ?
C61 C2 C71 C161 -84.7(13) . . . . ?
C62 C72 C93 C17 -66.5(9) . . . . ?
C62 C72 C93 C67 170.2(7) . . . . ?
C62 C72 C93 C81 44.9(10) . . . . ?
C62 C72 C136 C122 -0.5(8) . . . . ?
C64 C86 C152 C140 -174.4(5) . . . . ?
C64 C86 C152 C158 -0.5(8) . . . . ?
C65 C97 C144 C150 173.3(8) . . . . ?
C65 C97 C144 C162 -7.6(11) . . . . ?
C68 C58 C122 C126 176.9(4) . . . . ?
C68 C58 C122 C136 -3.5(7) . . . . ?
C68 C62 C72 C93 177.3(5) . . . . ?
C68 C62 C72 C136 -0.9(7) . . . . ?
C69 C107 C128 O17 6(5) . . . . ?
C69 C107 C128 C164 -167(3) . . . . ?
C69 C107 C133 C29 175(2) . . . . ?
C69 C143 C145 C63 -171.3(13) . . . . ?
C69A C1A C175 O13 1(2) . . . . ?
C69A C1A C175 C9A 169.4(16) . . . . ?
C69A C1A C201 C79A -172.8(19) . . . . ?
C70 C34 C82 C42 109.9(5) . . . . ?
C70 C50 C134 C15 -135.5(7) . . . . ?
C70 C50 C134 C59 -13.4(7) . . . . ?
C70 C50 C134 C113 106.7(7) . . . . ?
C71 C2 C27 C95 -178.4(10) . . . . ?
C71 C2 C61 C172 177.7(10) . . . . ?
C72 C62 C68 C16 179.8(4) . . . . ?
C72 C62 C68 C58 0.0(7) . . . . ?
C73 C9 C19 C89 141.9(12) . . . . ?
C73 C9 C141 O13 -178.8(10) . . . . ?
C73 C9 C141 C143 2.8(17) . . . . ?
C73 C63 C135 C79 -119(3) . . . . ?
C73 C63 C135 C157 -5(3) . . . . ?
C73 C63 C135 C159 119(2) . . . . ?
C73 C63 C145 C143 3(2) . . . . ?
C73A C9A C19A C89A 109(2) . . . . ?
C73A C9A C175 O13 177.3(13) . . . . ?
C73A C9A C175 C1A 9(2) . . . . ?
C73A C79A C201 C1A -3(3) . . . . ?
C73A C79A C212 C1L -132(2) . . . . ?
C73A C79A C212 C1M -7(3) . . . . ?
C73A C79A C212 C63A 104(2) . . . . ?
C74 C14 C22 C20 -1.6(6) . . . . ?
C74 C46 C52 C3 -69.5(7) . . . . ?
C74 C46 C52 C146 113.1(6) . . . . ?
C74 C46 C92 C20 1.2(8) . . . . ?
C75 C43 C77 C147 -2(2) . . . . ?
C75 C43 C77 C153 174.2(18) . . . . ?
C75 C43A C77A C1C 111(2) . . . . ?
C75 C43A C77A C1D -64(3) . . . . ?
C76 C110 C114 C66 -94.7(5) . . . . ?
C76 C142 C154 C112 -1.9(8) . . . . ?
C76 C142 C213 C118 101.6(5) . . . . ?
C77A C1C C206 C13A -4(3) . . . . ?
C77A C1C C206 C25A -180(2) . . . . ?
C77A C1D C1E C1I 175.3(19) . . . . ?
C77A C1D C1E C13A 0(3) . . . . ?
C80 C102 C109 C53 176.6(7) . . . . ?
C82 C34 C70 C50 179.4(4) . . . . ?
C82 C42 C60 O12 3.0(8) . . . . ?
C82 C42 C60 C124 -175.7(5) . . . . ?
C82 C42 C162 C144 177.8(5) . . . . ?
C84 C54 C100 O28 169.7(5) . . . . ?
C84 C54 C100 O30 -12.1(7) . . . . ?
C84 C54 C148 C116 2.3(8) . . . . ?
C84 C80 C102 C23 87.6(7) . . . . ?
C84 C80 C102 C109 -88.2(8) . . . . ?
C84 C80 C166 C116 1.9(9) . . . . ?
C86 C64 C104 C98 1.2(8) . . . . ?
C86 C152 C158 C98 2.0(10) . . . . ?
C89 C179 C45 C25 178.6(11) . . . . ?
C89 C179 C45 C181 0.0 . . . . ?
C179 C89 C183 C91 0.0 . . . . ?
C179 C45 C181 C91 0.0 . . . . ?
C45 C25 C131 C13 69.6(18) . . . . ?
C45 C25 C131 C153 -116.2(16) . . . . ?
C45 C181 C91 C183 0.0 . . . . ?
C45 C181 C91 C185 -170.1(11) . . . . ?
C181 C91 C183 C89 0.0 . . . . ?
C181 C91 C185 C198 -12.9(18) . . . . ?
C181 C91 C185 C199 109.5(14) . . . . ?
C181 C91 C185 C200 -132.1(15) . . . . ?
C183 C89 C179 O7 170.7(9) . . . . ?
C183 C89 C179 C45 0.0 . . . . ?
C183 C91 C185 C198 177.4(11) . . . . ?
C183 C91 C185 C199 -60.1(17) . . . . ?
C183 C91 C185 C200 58.2(18) . . . . ?
C90 C26 C56 C28 0.7(7) . . . . ?
C90 C26 C96 O15 9.0(7) . . . . ?
C90 C26 C96 O19 -170.5(5) . . . . ?
C90 C48 C108 C28 -1.4(7) . . . . ?
C91A C1B C45A C25A -171.5(19) . . . . ?
C91A C1B C45A C204 4(3) . . . . ?
C92 C20 C22 C14 3.8(6) . . . . ?
C92 C46 C52 C3 113.8(6) . . . . ?
C92 C46 C52 C146 -63.5(7) . . . . ?
C92 C46 C74 C14 1.2(7) . . . . ?
C93 C72 C136 C122 -178.6(5) . . . . ?
C94 C110 C114 C66 89.7(5) . . . . ?
C94 C112 C154 C142 -0.6(8) . . . . ?
C95 C132 C172 C61 3.3(9) . . . . ?
C95 C132 C172 C140 -169.7(5) . . . . ?
C96 C26 C56 C28 -175.2(4) . . . . ?
C96 C26 C90 C48 174.1(4) . . . . ?
C97 C144 C150 C124 -179.0(6) . . . . ?
C97 C144 C162 C42 179.8(6) . . . . ?
C99 N4 C168 C146 1.5(10) . . . . ?
C99 C3 C52 C46 -174.5(6) . . . . ?
C99 C3 C52 C146 2.8(9) . . . . ?
C100 C54 C84 C80 173.8(5) . . . . ?
C100 C54 C148 C116 -172.3(5) . . . . ?
C101 C121 C147 C77 176.7(15) . . . . ?
C102 C23 C178 N2 0.8(10) . . . . ?
C102 C80 C84 C54 -174.6(5) . . . . ?
C102 C80 C166 C116 175.3(6) . . . . ?
C104 C64 C86 O18 178.3(5) . . . . ?
C104 C64 C86 C152 -1.0(8) . . . . ?
C104 C98 C158 C152 -1.7(9) . . . . ?
C104 C98 C180 C7 -122.5(8) . . . . ?
C104 C98 C180 C111 -0.9(10) . . . . ?
C104 C98 C180 C129 116.1(8) . . . . ?
C105 C112 C154 C142 178.1(5) . . . . ?
C106 C28 C56 C26 177.3(4) . . . . ?
C106 C28 C108 C48 -177.0(4) . . . . ?
C106 C78 C138 N1 1.9(7) . . . . ?
C107 C69 C143 C141 32.5(18) . . . . ?
C107 C69 C143 C145 -157.1(14) . . . . ?
C107 C128 C164 C11 -2(4) . . . . ?
C107 C128 C164 C101 -177(3) . . . . ?
C108 C28 C56 C26 -0.1(7) . . . . ?
C108 C28 C106 C78 -3.5(7) . . . . ?
C108 C28 C106 C88 177.5(4) . . . . ?
C108 C48 C90 C26 2.0(7) . . . . ?
C110 C76 C142 C154 3.4(7) . . . . ?
C110 C76 C142 C213 -172.0(4) . . . . ?
C110 C94 C112 C105 -177.0(5) . . . . ?
C110 C94 C112 C154 1.7(7) . . . . ?
C112 C94 C110 C76 -0.3(7) . . . . ?
C112 C94 C110 C114 175.5(4) . . . . ?
C115 C97 C144 C150 48.7(10) . . . . ?
C115 C97 C144 C162 -132.2(8) . . . . ?
C117 C105 C112 C94 115.2(7) . . . . ?
C117 C105 C112 C154 -63.5(8) . . . . ?
C118 C120 C156 C126 172.4(5) . . . . ?
C118 C120 C156 C170 -4.7(8) . . . . ?
C120 C118 C184 C47 -1.3(9) . . . . ?
C120 C118 C213 C142 -71.8(6) . . . . ?
C120 C156 C170 C47 0.9(10) . . . . ?
C121 C13 C131 C25 174.3(14) . . . . ?
C121 C13 C131 C153 0(2) . . . . ?
C121 C101 C164 C11 -75.2(17) . . . . ?
C121 C101 C164 C128 100(2) . . . . ?
C122 C58 C68 C16 -177.5(4) . . . . ?
C122 C58 C68 C62 2.3(7) . . . . ?
C122 C126 C156 C120 71.7(6) . . . . ?
C122 C126 C156 C170 -111.4(6) . . . . ?
C125 C47 C170 C156 177.3(8) . . . . ?
C125 C47 C184 C118 -177.1(8) . . . . ?
C126 C122 C136 C72 -177.8(5) . . . . ?
C126 C156 C170 C47 -176.0(6) . . . . ?
C127 C105 C112 C94 -5.8(9) . . . . ?
C127 C105 C112 C154 175.5(7) . . . . ?
C128 C107 C133 C29 7(4) . . . . ?
C131 C13 C121 C101 -175.0(14) . . . . ?
C131 C13 C121 C147 -1(2) . . . . ?
C131 C25 C45 C179 -100.7(12) . . . . ?
C131 C25 C45 C181 77.8(14) . . . . ?
C132 C95 C182 C124 62.2(7) . . . . ?
C133 C29 C39 C21 -22(3) . . . . ?
C133 C29 C39 C167 -147(2) . . . . ?
C133 C29 C39 C171 87(3) . . . . ?
C133 C107 C128 O17 170(2) . . . . ?
C133 C107 C128 C164 -2(5) . . . . ?
C134 C50 C70 C34 -179.1(4) . . . . ?
C135 C63 C73 C9 -177.5(16) . . . . ?
C135 C63 C145 C143 177.8(15) . . . . ?
C136 C72 C93 C17 111.6(8) . . . . ?
C136 C72 C93 C67 -11.7(10) . . . . ?
C136 C72 C93 C81 -137.0(8) . . . . ?
C136 C122 C126 C156 81.9(6) . . . . ?
C138 N1 C24 C88 -2.2(6) . . . . ?
C138 C78 C106 C28 177.7(4) . . . . ?
C138 C78 C106 C88 -3.3(6) . . . . ?
C140 C152 C158 C98 176.2(6) . . . . ?
C141 C9 C19 C89 -43.8(18) . . . . ?
C141 C9 C73 C63 0(2) . . . . ?
C141 C143 C145 C63 0(2) . . . . ?
C142 C76 C110 C94 -2.3(6) . . . . ?
C142 C76 C110 C114 -177.7(4) . . . . ?
C143 C69 C107 C128 -94(4) . . . . ?
C143 C69 C107 C133 101(2) . . . . ?
C145 C63 C73 C9 -3(3) . . . . ?
C145 C63 C135 C79 66(3) . . . . ?
C145 C63 C135 C157 -179(2) . . . . ?
C145 C63 C135 C159 -56(2) . . . . ?
C147 C77 C153 C131 3(3) . . . . ?
C148 C54 C84 C80 -1.0(8) . . . . ?
C148 C54 C100 O28 -15.6(7) . . . . ?
C148 C54 C100 O30 162.6(5) . . . . ?
C148 C116 C166 C80 -0.7(9) . . . . ?
C150 C124 C182 C95 78.6(7) . . . . ?
C150 C144 C162 C42 -1.1(9) . . . . ?
C152 C140 C172 C61 125.7(7) . . . . ?
C152 C140 C172 C132 -61.5(8) . . . . ?
C153 C77 C147 C121 -4(3) . . . . ?
C154 C142 C213 C118 -73.8(6) . . . . ?
C158 C98 C104 C64 0.1(9) . . . . ?
C158 C98 C180 C7 55.9(9) . . . . ?
C158 C98 C180 C111 177.6(7) . . . . ?
C158 C98 C180 C129 -65.5(9) . . . . ?
C160 C30 C32 C36 -65.5(6) . . . . ?
C160 C30 C32 C40 115.0(5) . . . . ?
C162 C42 C60 O12 -177.6(5) . . . . ?
C162 C42 C60 C124 3.7(8) . . . . ?
C162 C42 C82 C34 -76.1(6) . . . . ?
C162 C144 C150 C124 1.9(9) . . . . ?
C164 C11 C29 C39 170.0(15) . . . . ?
C164 C11 C29 C133 2(3) . . . . ?
C164 C101 C121 C13 -69.1(19) . . . . ?
C164 C101 C121 C147 116.7(17) . . . . ?
C166 C80 C84 C54 -1.1(9) . . . . ?
C166 C80 C102 C23 -85.7(8) . . . . ?
C166 C80 C102 C109 98.5(8) . . . . ?
C166 C116 C148 C54 -1.5(9) . . . . ?
C168 N4 C99 C3 -0.6(10) . . . . ?
C170 C47 C125 C37 157.5(11) . . . . ?
C170 C47 C125 C137 18.3(15) . . . . ?
C170 C47 C125 C177 -99.1(13) . . . . ?
C170 C47 C184 C118 -2.1(11) . . . . ?
C172 C140 C152 C86 94.8(7) . . . . ?
C172 C140 C152 C158 -79.1(7) . . . . ?
C173 C43 C77 C147 -116(2) . . . . ?
C173 C43 C77 C153 60(3) . . . . ?
C174 C30 C32 C36 52.4(6) . . . . ?
C174 C30 C32 C40 -127.1(5) . . . . ?
C175 C1A C69A C207 71(2) . . . . ?
C175 C1A C201 C79A 5(3) . . . . ?
C175 C9A C19A C89A -71(2) . . . . ?
C175 C9A C73A C79A -6(3) . . . . ?
C176 C30 C32 C36 173.2(5) . . . . ?
C176 C30 C32 C40 -6.2(7) . . . . ?
C178 N2 C53 C109 -4.7(11) . . . . ?
C178 C23 C102 C80 -178.5(6) . . . . ?
C178 C23 C102 C109 -2.4(10) . . . . ?
C180 C98 C104 C64 178.6(6) . . . . ?
C180 C98 C158 C152 179.7(6) . . . . ?
C182 C95 C132 O22 -13.4(8) . . . . ?
C182 C95 C132 C172 168.4(6) . . . . ?
C182 C124 C150 C144 179.2(6) . . . . ?
C184 C47 C125 C37 -27.7(15) . . . . ?
C184 C47 C125 C137 -166.9(11) . . . . ?
C184 C47 C125 C177 75.7(13) . . . . ?
C184 C47 C170 C156 2.3(11) . . . . ?
C184 C118 C120 O9 -177.3(5) . . . . ?
C184 C118 C120 C156 4.8(8) . . . . ?
C184 C118 C213 C142 106.4(6) . . . . ?
C185 C91 C183 C89 169.2(12) . . . . ?
C201 C1A C69A C207 -111.7(19) . . . . ?
C201 C1A C175 O13 -176.9(13) . . . . ?
C201 C1A C175 C9A -8(2) . . . . ?
C201 C79A C212 C1L 41(2) . . . . ?
C201 C79A C212 C1M 166(2) . . . . ?
C201 C79A C212 C63A -83(3) . . . . ?
C204 C89A C205 C91A -1(3) . . . . ?
C205 C89A C204 O7 -177.4(19) . . . . ?
C205 C89A C204 C45A 5(3) . . . . ?
C205 C91A C208 C1J -110(3) . . . . ?
C205 C91A C208 C198 8(3) . . . . ?
C205 C91A C208 C210 131(2) . . . . ?
C206 C1C C77A C1D 8(3) . . . . ?
C206 C1C C77A C43A -167.4(19) . . . . ?
C206 C25A C45A C1B 75.2(19) . . . . ?
C206 C25A C45A C204 -100(2) . . . . ?
C207 C1F C29A C11A 2(2) . . . . ?
C207 C1F C29A C39A -177.4(16) . . . . ?
C207 C1G C1H C1I -174.9(19) . . . . ?
C207 C1G C1H C11A -3(3) . . . . ?
C208 C91A C205 C89A 158(2) . . . . ?
C209 C43A C77A C1C -105(3) . . . . ?
C209 C43A C77A C1D 80(3) . . . . ?
C212 C79A C201 C1A -175.7(17) . . . . ?
C213 C118 C120 O9 0.9(7) . . . . ?
C213 C118 C120 C156 -176.9(5) . . . . ?
C213 C118 C184 C47 -179.4(6) . . . . ?
C213 C142 C154 C112 173.7(5) . . . . ?
O29A Ti2 O25 C5 149(3) . . . . ?

