# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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. 
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data_Ti4-TBC6A
_database_code_depnum_ccdc_archive 'CCDC 2344847'
loop_
_audit_author_name
_audit_author_address
'Hou Jinle'
;Liaocheng university
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C136 H162 N2 O14 Ti4, 6(C2 H3 N)'
_chemical_formula_sum            'C148 H180 N8 O14 Ti4'
_chemical_formula_weight         2486.59
_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      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                   15.7410(11)
_cell_length_b                   16.4017(12)
_cell_length_c                   16.4595(12)
_cell_angle_alpha                64.279(3)
_cell_angle_beta                 81.984(3)
_cell_angle_gamma                68.113(3)
_cell_volume                     3551.2(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      68.475
_cell_measurement_theta_min      3.745
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.3772.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32267
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         5.163
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11043
_reflns_number_total             12401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (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    ?
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         12401
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.154
_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)+(0.0883P)²+1.8856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1548
_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
 C52-C51 = C77-C51 = C54-C51 = C76-C51 = C53-C51 = C75-C51
 1.55 with sigma of 0.01
 C76-C77
 2.55 with sigma of 0.01
 C77-C75
 2.55 with sigma of 0.01
 C53-C52
 2.55 with sigma of 0.01
 C54-C53
 2.55 with sigma of 0.01
 C75-C76
 2.55 with sigma of 0.01
 C52-C54
 2.55 with sigma of 0.01
 C97-C78
 2.55 with sigma of 0.01
 C79-C97
 2.55 with sigma of 0.01
 C65-C64
 2.55 with sigma of 0.01
 C78-C79
 2.55 with sigma of 0.01
 C64-C63
 2.55 with sigma of 0.01
 C63-C65
 2.55 with sigma of 0.01
 C64-C62 = C97-C62 = C65-C62 = C78-C62 = C63-C62 = C79-C62
 1.55 with sigma of 0.01
 C74-C73 = C68-C67 = C72-C71
 1.55 with sigma of 0.01
 N4-C73 = N2-C71 = N3-C67
 1.115 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C77 \\sim C75 \\sim C76: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C78 \\sim C79 \\sim C97: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C74 \\sim C73 \\sim N4 \\sim C71 \\sim N2 \\sim C72: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
N3 \\sim C67 \\sim C68: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
4. Others
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=1-FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=1-FVAR(2)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B), C44(H44A,H44B), C55(H55A,
 H55B), C66(H66A,H66B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C15(H15), C17(H17), C25(H25), C27(H27), C35(H35), C38(H38),
 C46(H46), C49(H49), C58(H58), C60(H60)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C70(H70A,H70B,
 H70C), C72(H72A,H72B,H72C), C68(H68A,H68B,H68C), C74(H74A,H74B,H74C), C77(H77A,
 H77B,H77C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.59844(3) 0.43557(3) 0.50495(3) 0.02646(12) Uani 1 1 d . . . . .
Ti2 Ti 0.51394(3) 0.60857(3) 0.60905(3) 0.02655(12) Uani 1 1 d . . . . .
O1 O 0.52253(10) 0.51930(11) 0.55762(10) 0.0279(3) Uani 1 1 d . . . . .
O2 O 0.58307(11) 0.51692(12) 0.70872(11) 0.0344(4) Uani 1 1 d . . . . .
O3 O 0.44554(10) 0.69709(11) 0.65793(11) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.69927(11) 0.35428(11) 0.57841(11) 0.0312(3) Uani 1 1 d . . . . .
O5 O 0.61378(10) 0.35019(11) 0.44286(10) 0.0291(3) Uani 1 1 d . . . . .
O6 O 0.65256(11) 0.51393(12) 0.41995(11) 0.0322(4) Uani 1 1 d . . . . .
O7 O 0.58386(11) 0.67088(11) 0.53338(11) 0.0339(4) Uani 1 1 d . . . . .
N1 N 0.53530(14) 0.32911(14) 0.61311(14) 0.0336(4) Uani 1 1 d . . . . .
C1 C 0.71340(15) 0.54299(16) 0.35766(15) 0.0302(5) Uani 1 1 d . . . . .
C2 C 0.76502(16) 0.58975(16) 0.37127(16) 0.0326(5) Uani 1 1 d . . . . .
C3 C 0.82886(18) 0.61531(18) 0.30687(17) 0.0380(5) Uani 1 1 d . . . . .
H3 H 0.866583 0.643720 0.317253 0.046 Uiso 1 1 calc R U . . .
C4 C 0.83993(18) 0.60114(18) 0.22798(17) 0.0390(6) Uani 1 1 d . . . . .
C5 C 0.72618(16) 0.52317(16) 0.28102(16) 0.0317(5) Uani 1 1 d . . . . .
C6 C 0.78722(17) 0.55467(17) 0.21662(16) 0.0360(5) Uani 1 1 d . . . . .
H6 H 0.793258 0.544290 0.163306 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9136(2) 0.6285(2) 0.16128(19) 0.0468(6) Uani 1 1 d . . . . .
C8 C 1.0069(2) 0.5520(3) 0.2009(3) 0.0716(10) Uani 1 1 d . . . . .
H8A H 1.017146 0.548990 0.259669 0.107 Uiso 1 1 calc R U . . .
H8B H 1.055106 0.568963 0.160013 0.107 Uiso 1 1 calc R U . . .
H8C H 1.008058 0.488883 0.208502 0.107 Uiso 1 1 calc R U . . .
C9 C 0.9149(3) 0.7261(2) 0.1502(2) 0.0602(8) Uani 1 1 d . . . . .
H9A H 0.853968 0.775417 0.130524 0.090 Uiso 1 1 calc R U . . .
H9B H 0.959629 0.744815 0.104954 0.090 Uiso 1 1 calc R U . . .
H9C H 0.931998 0.720240 0.208024 0.090 Uiso 1 1 calc R U . . .
C10 C 0.8974(3) 0.6365(3) 0.0689(2) 0.0738(11) Uani 1 1 d . . . . .
H10A H 0.906821 0.572321 0.072894 0.111 Uiso 1 1 calc R U . . .
H10B H 0.940441 0.662939 0.026342 0.111 Uiso 1 1 calc R U . . .
H10C H 0.834508 0.679382 0.047787 0.111 Uiso 1 1 calc R U . . .
C11 C 0.68310(16) 0.45760(16) 0.27498(16) 0.0320(5) Uani 1 1 d . . . . .
H11A H 0.685292 0.463433 0.212346 0.038 Uiso 1 1 calc R U . . .
H11B H 0.618201 0.476064 0.292360 0.038 Uiso 1 1 calc R U . . .
C12 C 0.73605(16) 0.35433(16) 0.33841(15) 0.0304(5) Uani 1 1 d . . . . .
C13 C 0.70183(15) 0.30641(16) 0.42087(15) 0.0294(5) Uani 1 1 d . . . . .
C14 C 0.75653(16) 0.21736(16) 0.48422(16) 0.0307(5) Uani 1 1 d . . . . .
C15 C 0.84444(16) 0.17455(17) 0.46026(16) 0.0331(5) Uani 1 1 d . . . . .
H15 H 0.881625 0.113351 0.502429 0.040 Uiso 1 1 calc R U . . .
C16 C 0.88052(16) 0.21774(17) 0.37666(16) 0.0330(5) Uani 1 1 d . . . . .
C17 C 0.82496(16) 0.30909(17) 0.31780(16) 0.0324(5) Uani 1 1 d . . . . .
H17 H 0.848703 0.341561 0.261634 0.039 Uiso 1 1 calc R U . . .
C18 C 0.97568(17) 0.16565(18) 0.34930(17) 0.0385(6) Uani 1 1 d . . . . .
C19 C 1.04540(18) 0.1148(2) 0.4278(2) 0.0457(6) Uani 1 1 d . . . . .
H19A H 1.051992 0.162923 0.444230 0.069 Uiso 1 1 calc R U . . .
H19B H 1.104725 0.080051 0.409592 0.069 Uiso 1 1 calc R U . . .
H19C H 1.024079 0.068955 0.479816 0.069 Uiso 1 1 calc R U . . .
C20 C 0.96699(19) 0.0899(2) 0.3224(2) 0.0472(6) Uani 1 1 d . . . . .
H20A H 0.942429 0.045669 0.372790 0.071 Uiso 1 1 calc R U . . .
H20B H 1.027453 0.053272 0.307775 0.071 Uiso 1 1 calc R U . . .
H20C H 0.925554 0.122598 0.269654 0.071 Uiso 1 1 calc R U . . .
C21 C 1.01256(19) 0.2347(2) 0.2697(2) 0.0478(7) Uani 1 1 d . . . . .
H21A H 0.972234 0.263872 0.216617 0.072 Uiso 1 1 calc R U . . .
H21B H 1.074310 0.198923 0.256682 0.072 Uiso 1 1 calc R U . . .
H21C H 1.014835 0.285514 0.284640 0.072 Uiso 1 1 calc R U . . .
C22 C 0.72084(16) 0.16959(17) 0.57681(16) 0.0320(5) Uani 1 1 d . . . . .
H22A H 0.740613 0.099586 0.592546 0.038 Uiso 1 1 calc R U . . .
H22B H 0.653082 0.195507 0.572659 0.038 Uiso 1 1 calc R U . . .
C23 C 0.73793(15) 0.27219(16) 0.65180(15) 0.0304(5) Uani 1 1 d . . . . .
C24 C 0.75046(15) 0.18172(17) 0.65406(16) 0.0312(5) Uani 1 1 d . . . . .
C25 C 0.78958(17) 0.09994(17) 0.73214(16) 0.0350(5) Uani 1 1 d . . . . .
H25 H 0.798494 0.038389 0.734469 0.042 Uiso 1 1 calc R U . . .
C26 C 0.81616(18) 0.10422(18) 0.80677(17) 0.0387(6) Uani 1 1 d . . . . .
C27 C 0.80408(18) 0.19566(18) 0.80043(17) 0.0383(5) Uani 1 1 d . . . . .
H27 H 0.822342 0.200378 0.850389 0.046 Uiso 1 1 calc R U . . .
C28 C 0.76666(16) 0.27952(17) 0.72446(16) 0.0314(5) Uani 1 1 d . . . . .
C29 C 0.8616(2) 0.01436(19) 0.89164(19) 0.0499(7) Uani 1 1 d . . . . .
C30 C 0.9641(3) -0.0001(3) 0.8925(3) 0.0699(10) Uani 1 1 d . . . . .
H30A H 0.992458 -0.009658 0.838926 0.105 Uiso 1 1 calc R U . . .
H30B H 0.994320 -0.057035 0.946880 0.105 Uiso 1 1 calc R U . . .
H30C H 0.970606 0.057052 0.892401 0.105 Uiso 1 1 calc R U . . .
C31 C 0.8555(3) -0.0766(2) 0.8926(2) 0.0611(9) Uani 1 1 d . . . . .
H31A H 0.791044 -0.069092 0.890090 0.092 Uiso 1 1 calc R U . . .
H31B H 0.884916 -0.132264 0.948062 0.092 Uiso 1 1 calc R U . . .
H31C H 0.886664 -0.087058 0.840208 0.092 Uiso 1 1 calc R U . . .
C32 C 0.8187(3) 0.0272(2) 0.9766(2) 0.0733(11) Uani 1 1 d . . . . .
H32A H 0.825641 0.083782 0.977397 0.110 Uiso 1 1 calc R U . . .
H32B H 0.849435 -0.030476 1.030119 0.110 Uiso 1 1 calc R U . . .
H32C H 0.753437 0.036577 0.976561 0.110 Uiso 1 1 calc R U . . .
C33 C 0.76198(16) 0.37760(17) 0.71639(16) 0.0329(5) Uani 1 1 d . . . . .
H33A H 0.825005 0.379005 0.708624 0.040 Uiso 1 1 calc R U . . .
H33B H 0.726369 0.428089 0.660628 0.040 Uiso 1 1 calc R U . . .
C34 C 0.63409(16) 0.47607(16) 0.78558(15) 0.0294(5) Uani 1 1 d . . . . .
C35 C 0.77139(16) 0.36546(17) 0.87377(16) 0.0323(5) Uani 1 1 d . . . . .
H35 H 0.830835 0.318422 0.879600 0.039 Uiso 1 1 calc R U . . .
C36 C 0.72046(16) 0.40513(16) 0.79387(15) 0.0308(5) Uani 1 1 d . . . . .
C37 C 0.73871(16) 0.39193(17) 0.94519(16) 0.0329(5) Uani 1 1 d . . . . .
C38 C 0.65265(16) 0.46392(17) 0.93303(15) 0.0326(5) Uani 1 1 d . . . . .
H38 H 0.629143 0.483911 0.980375 0.039 Uiso 1 1 calc R U . . .
C39 C 0.60031(16) 0.50722(16) 0.85470(16) 0.0303(5) Uani 1 1 d . . . . .
C40 C 0.79356(17) 0.34823(18) 1.03315(16) 0.0374(5) Uani 1 1 d . . . . .
C41 C 0.8807(2) 0.2627(2) 1.03847(19) 0.0496(7) Uani 1 1 d . . . . .
H41A H 0.864224 0.212965 1.033521 0.074 Uiso 1 1 calc R U . . .
H41B H 0.912877 0.235686 1.096305 0.074 Uiso 1 1 calc R U . . .
H41C H 0.920609 0.284782 0.989005 0.074 Uiso 1 1 calc R U . . .
C42 C 0.8201(2) 0.4271(2) 1.0380(2) 0.0498(7) Uani 1 1 d . . . . .
H42A H 0.856076 0.451380 0.985468 0.075 Uiso 1 1 calc R U . . .
H42B H 0.856551 0.400079 1.093302 0.075 Uiso 1 1 calc R U . . .
H42C H 0.764458 0.480294 1.038365 0.075 Uiso 1 1 calc R U . . .
C43 C 0.7353(2) 0.3124(2) 1.11415(18) 0.0487(7) Uani 1 1 d . . . . .
H43A H 0.680604 0.366670 1.113801 0.073 Uiso 1 1 calc R U . . .
H43B H 0.771175 0.284331 1.170057 0.073 Uiso 1 1 calc R U . . .
H43C H 0.716976 0.263157 1.110451 0.073 Uiso 1 1 calc R U . . .
C44 C 0.51142(16) 0.59181(16) 0.84140(16) 0.0315(5) Uani 1 1 d . . . . .
H44A H 0.490733 0.593583 0.900432 0.038 Uiso 1 1 calc R U . . .
H44B H 0.463523 0.583389 0.815899 0.038 Uiso 1 1 calc R U . . .
C45 C 0.49512(15) 0.73157(16) 0.68783(16) 0.0303(5) Uani 1 1 d . . . . .
C46 C 0.57205(17) 0.72534(18) 0.80739(17) 0.0364(5) Uani 1 1 d . . . . .
H46 H 0.590552 0.695620 0.869150 0.044 Uiso 1 1 calc R U . . .
C47 C 0.52457(16) 0.68638(17) 0.77819(16) 0.0320(5) Uani 1 1 d . . . . .
C48 C 0.59368(18) 0.80655(19) 0.74945(18) 0.0407(6) Uani 1 1 d . . . . .
C49 C 0.56641(18) 0.84736(18) 0.65927(18) 0.0380(5) Uani 1 1 d . . . . .
H49 H 0.582303 0.901312 0.618048 0.046 Uiso 1 1 calc R U . . .
C50 C 0.51710(16) 0.81253(17) 0.62723(16) 0.0330(5) Uani 1 1 d . . . . .
C51 C 0.6462(2) 0.8477(2) 0.7846(2) 0.0637(7) Uani 1 1 d D U . . .
C52 C 0.6703(5) 0.9308(4) 0.7100(4) 0.0784(13) Uani 0.696(6) 1 d D U P A 1
H52A H 0.710030 0.908009 0.667167 0.118 Uiso 0.696(6) 1 calc R U P A 1
H52B H 0.702276 0.955124 0.736300 0.118 Uiso 0.696(6) 1 calc R U P A 1
H52C H 0.614047 0.982749 0.678608 0.118 Uiso 0.696(6) 1 calc R U P A 1
C53 C 0.5872(4) 0.8793(4) 0.8571(4) 0.0748(12) Uani 0.696(6) 1 d D U P A 1
H53A H 0.527147 0.926537 0.830563 0.112 Uiso 0.696(6) 1 calc R U P A 1
H53B H 0.618133 0.908594 0.878545 0.112 Uiso 0.696(6) 1 calc R U P A 1
H53C H 0.579228 0.822739 0.907935 0.112 Uiso 0.696(6) 1 calc R U P A 1
C54 C 0.7368(3) 0.7646(4) 0.8333(4) 0.0689(12) Uani 0.696(6) 1 d D U P A 1
H54A H 0.722027 0.709843 0.880280 0.103 Uiso 0.696(6) 1 calc R U P A 1
H54B H 0.768416 0.788105 0.860897 0.103 Uiso 0.696(6) 1 calc R U P A 1
H54C H 0.776529 0.743843 0.789352 0.103 Uiso 0.696(6) 1 calc R U P A 1
C55 C 0.49221(17) 0.85763(17) 0.52709(16) 0.0346(5) Uani 1 1 d . . . . .
H55A H 0.447221 0.833134 0.517931 0.041 Uiso 1 1 calc R U . . .
H55B H 0.463402 0.928615 0.505681 0.041 Uiso 1 1 calc R U . . .
C56 C 0.62172(17) 0.73889(17) 0.48173(16) 0.0325(5) Uani 1 1 d . . . . .
C57 C 0.57627(17) 0.83391(17) 0.47266(16) 0.0345(5) Uani 1 1 d . . . . .
C58 C 0.61478(19) 0.90284(18) 0.41857(18) 0.0399(6) Uani 1 1 d . . . . .
H58 H 0.583559 0.967958 0.410355 0.048 Uiso 1 1 calc R U . . .
C59 C 0.6978(2) 0.87998(19) 0.37572(19) 0.0441(6) Uani 1 1 d . . . . .
C60 C 0.74162(19) 0.78381(19) 0.38908(18) 0.0411(6) Uani 1 1 d . . . . .
H60 H 0.798821 0.766464 0.361650 0.049 Uiso 1 1 calc R U . . .
C61 C 0.70519(17) 0.71221(18) 0.44081(16) 0.0345(5) Uani 1 1 d . . . . .
C62 C 0.7392(2) 0.9587(2) 0.3201(2) 0.0661(8) Uani 1 1 d D U . . .
C63 C 0.7465(4) 1.0067(3) 0.3814(3) 0.0695(11) Uani 0.818(6) 1 d D U P B 1
H63A H 0.685362 1.035177 0.401237 0.104 Uiso 0.818(6) 1 calc R U P B 1
H63B H 0.772614 1.057367 0.347189 0.104 Uiso 0.818(6) 1 calc R U P B 1
H63C H 0.786067 0.957717 0.434158 0.104 Uiso 0.818(6) 1 calc R U P B 1
C64 C 0.6711(3) 1.0379(3) 0.2402(3) 0.0786(13) Uani 0.818(6) 1 d D U P B 1
H64A H 0.659116 1.008079 0.204824 0.118 Uiso 0.818(6) 1 calc R U P B 1
H64B H 0.697922 1.086761 0.201623 0.118 Uiso 0.818(6) 1 calc R U P B 1
H64C H 0.613515 1.068462 0.264093 0.118 Uiso 0.818(6) 1 calc R U P B 1
C65 C 0.8335(3) 0.9199(3) 0.2847(4) 0.0815(13) Uani 0.818(6) 1 d D U P B 1
H65A H 0.874639 0.868021 0.335225 0.122 Uiso 0.818(6) 1 calc R U P B 1
H65B H 0.858297 0.972165 0.253826 0.122 Uiso 0.818(6) 1 calc R U P B 1
H65C H 0.828261 0.894644 0.242215 0.122 Uiso 0.818(6) 1 calc R U P B 1
C66 C 0.75688(16) 0.60786(17) 0.45540(16) 0.0334(5) Uani 1 1 d . . . . .
H66A H 0.819215 0.587807 0.479261 0.040 Uiso 1 1 calc R U . . .
H66B H 0.725481 0.566635 0.501780 0.040 Uiso 1 1 calc R U . . .
C69 C 0.5016(3) 0.2817(3) 0.6712(2) 0.0701(10) Uani 1 1 d . . . . .
C70 C 0.4583(4) 0.2172(4) 0.7386(3) 0.1025(16) Uani 1 1 d . . . . .
H70A H 0.450830 0.174550 0.715140 0.154 Uiso 1 1 calc R U . . .
H70B H 0.398069 0.255465 0.752153 0.154 Uiso 1 1 calc R U . . .
H70C H 0.496703 0.178257 0.793756 0.154 Uiso 1 1 calc R U . . .
N2 N 0.8630(3) 0.7153(3) 0.5898(3) 0.1105(12) Uani 1 1 d D U . . .
C71 C 0.8189(3) 0.6723(3) 0.6301(3) 0.0718(9) Uani 1 1 d D U . . .
C72 C 0.7616(2) 0.6171(2) 0.6816(2) 0.0576(7) Uani 1 1 d D U . . .
H72A H 0.767579 0.568542 0.659560 0.086 Uiso 1 1 calc R U . . .
H72B H 0.697621 0.660444 0.674790 0.086 Uiso 1 1 calc R U . . .
H72C H 0.780647 0.584856 0.745413 0.086 Uiso 1 1 calc R U . . .
N3 N 1.0099(3) 0.6391(5) 0.3867(3) 0.1294(14) Uani 1 1 d D U . . .
C67 C 1.0401(3) 0.6434(4) 0.4418(3) 0.0897(11) Uani 1 1 d D U . . .
C68 C 1.0804(3) 0.6529(4) 0.5090(3) 0.0867(11) Uani 1 1 d D U . . .
H68A H 1.055754 0.720393 0.500960 0.130 Uiso 1 1 calc R U . . .
H68B H 1.147037 0.633029 0.502580 0.130 Uiso 1 1 calc R U . . .
H68C H 1.066004 0.611776 0.569221 0.130 Uiso 1 1 calc R U . . .
N4 N 0.5795(3) 0.6193(4) 0.0647(3) 0.1158(14) Uani 1 1 d D U . . .
C73 C 0.5085(3) 0.6721(4) 0.0623(4) 0.0993(13) Uani 1 1 d D U . . .
C74 C 0.4138(3) 0.7416(4) 0.0462(5) 0.1172(16) Uani 1 1 d D U . . .
H74A H 0.410871 0.799919 -0.008561 0.176 Uiso 1 1 calc R U . . .
H74B H 0.394743 0.758626 0.097758 0.176 Uiso 1 1 calc R U . . .
H74C H 0.372959 0.712419 0.038744 0.176 Uiso 1 1 calc R U . . .
C77 C 0.7144(8) 0.8844(10) 0.7090(7) 0.0678(18) Uani 0.304(6) 1 d D U P A 2
H77A H 0.752706 0.832039 0.691662 0.102 Uiso 0.304(6) 1 calc R U P A 2
H77B H 0.753453 0.904310 0.732496 0.102 Uiso 0.304(6) 1 calc R U P A 2
H77C H 0.679124 0.939465 0.656087 0.102 Uiso 0.304(6) 1 calc R U P A 2
C75 C 0.5752(7) 0.9371(7) 0.7961(9) 0.0751(16) Uani 0.304(6) 1 d D U P A 2
H75A H 0.575457 0.995876 0.743226 0.113 Uiso 0.304(6) 1 calc R U P A 2
H75B H 0.591101 0.939454 0.850355 0.113 Uiso 0.304(6) 1 calc R U P A 2
H75C H 0.514122 0.932593 0.802051 0.113 Uiso 0.304(6) 1 calc R U P A 2
C76 C 0.7022(9) 0.7746(8) 0.8719(7) 0.0771(18) Uani 0.304(6) 1 d D U P A 2
H76A H 0.660985 0.764294 0.922802 0.116 Uiso 0.304(6) 1 calc R U P A 2
H76B H 0.745776 0.799653 0.881584 0.116 Uiso 0.304(6) 1 calc R U P A 2
H76C H 0.735806 0.713258 0.867025 0.116 Uiso 0.304(6) 1 calc R U P A 2
C78 C 0.8473(6) 0.9055(11) 0.3366(14) 0.069(2) Uani 0.182(6) 1 d D U P B 2
H78A H 0.861786 0.875174 0.401412 0.104 Uiso 0.182(6) 1 calc R U P B 2
H78B H 0.877893 0.952803 0.305529 0.104 Uiso 0.182(6) 1 calc R U P B 2
H78C H 0.868594 0.855922 0.312960 0.104 Uiso 0.182(6) 1 calc R U P B 2
C79 C 0.7103(13) 1.0464(11) 0.3426(14) 0.074(2) Uani 0.182(6) 1 d D U P B 2
H79A H 0.655200 1.096032 0.306875 0.111 Uiso 0.182(6) 1 calc R U P B 2
H79B H 0.759885 1.072625 0.328373 0.111 Uiso 0.182(6) 1 calc R U P B 2
H79C H 0.697271 1.026861 0.406953 0.111 Uiso 0.182(6) 1 calc R U P B 2
C97 C 0.7175(14) 0.9884(14) 0.2200(7) 0.080(2) Uani 0.182(6) 1 d D U P B 2
H97A H 0.766183 0.946225 0.197091 0.121 Uiso 0.182(6) 1 calc R U P B 2
H97B H 0.713536 1.055599 0.184256 0.121 Uiso 0.182(6) 1 calc R U P B 2
H97C H 0.658906 0.982280 0.215474 0.121 Uiso 0.182(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 Ti1 3.0093(8) 2_666 ?
Ti1 Ti2 3.1988(6) 2_666 ?
Ti1 O1 2.0171(16) 2_666 ?
Ti1 O1 1.8938(15) . ?
Ti1 O4 1.8214(16) . ?
Ti1 O5 1.9962(15) . ?
Ti1 O6 1.8050(16) . ?
Ti1 N1 2.304(2) . ?
Ti2 O1 1.9429(15) . ?
Ti2 O2 1.8091(17) . ?
Ti2 O3 1.8765(15) . ?
Ti2 O5 2.0476(16) 2_666 ?
Ti2 O7 1.7772(16) . ?
O2 C34 1.357(3) . ?
O3 C45 1.360(3) . ?
O4 C23 1.351(3) . ?
O5 C13 1.383(3) . ?
O6 C1 1.356(3) . ?
O7 C56 1.361(3) . ?
N1 C69 1.149(4) . ?
C1 C2 1.401(3) . ?
C1 C5 1.405(3) . ?
C2 C3 1.393(3) . ?
C2 C66 1.517(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 C6 1.394(4) . ?
C4 C7 1.535(4) . ?
C5 C6 1.387(3) . ?
C5 C11 1.511(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.529(5) . ?
C7 C9 1.538(4) . ?
C7 C10 1.518(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.391(3) . ?
C13 C14 1.397(3) . ?
C14 C15 1.388(3) . ?
C14 C22 1.518(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(3) . ?
C16 C17 1.396(3) . ?
C16 C18 1.539(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.532(4) . ?
C18 C20 1.542(4) . ?
C18 C21 1.525(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C24 1.526(3) . ?
C23 C24 1.406(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 C27 1.398(4) . ?
C26 C29 1.530(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 C33 1.530(3) . ?
C29 C30 1.542(5) . ?
C29 C31 1.524(4) . ?
C29 C32 1.530(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C36 1.518(3) . ?
C34 C36 1.398(3) . ?
C34 C39 1.404(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(3) . ?
C35 C37 1.394(3) . ?
C37 C38 1.396(3) . ?
C37 C40 1.530(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 C44 1.518(3) . ?
C40 C41 1.532(4) . ?
C40 C42 1.535(4) . ?
C40 C43 1.531(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C47 1.520(3) . ?
C45 C47 1.398(3) . ?
C45 C50 1.405(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(3) . ?
C46 C48 1.394(4) . ?
C48 C49 1.392(4) . ?
C48 C51 1.537(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(4) . ?
C50 C55 1.524(3) . ?
C51 C52 1.519(5) . ?
C51 C53 1.558(5) . ?
C51 C54 1.567(5) . ?
C51 C77 1.588(7) . ?
C51 C75 1.548(7) . ?
C51 C76 1.532(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C57 1.514(3) . ?
C56 C57 1.400(3) . ?
C56 C61 1.397(3) . ?
C57 C58 1.387(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(4) . ?
C59 C60 1.394(4) . ?
C59 C62 1.538(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(3) . ?
C61 C66 1.519(3) . ?
C62 C63 1.562(5) . ?
C62 C64 1.561(5) . ?
C62 C65 1.525(5) . ?
C62 C78 1.596(8) . ?
C62 C79 1.530(8) . ?
C62 C97 1.550(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C69 C70 1.458(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N2 C71 1.117(4) . ?
C71 C72 1.443(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N3 C67 1.119(5) . ?
C67 C68 1.439(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N4 C73 1.124(5) . ?
C73 C74 1.473(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 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
Ti1 Ti1 Ti2 72.586(17) 2_666 2_666 ?
O1 Ti1 Ti1 38.22(4) 2_666 2_666 ?
O1 Ti1 Ti1 41.22(5) . 2_666 ?
O1 Ti1 Ti2 35.34(4) 2_666 2_666 ?
O1 Ti1 Ti2 113.16(5) . 2_666 ?
O1 Ti1 O1 79.43(7) . 2_666 ?
O1 Ti1 O5 150.39(7) . . ?
O1 Ti1 N1 82.24(7) . . ?
O1 Ti1 N1 80.66(7) 2_666 . ?
O4 Ti1 Ti1 145.15(6) . 2_666 ?
O4 Ti1 Ti2 129.02(5) . 2_666 ?
O4 Ti1 O1 159.22(7) . 2_666 ?
O4 Ti1 O1 107.95(7) . . ?
O4 Ti1 O5 94.15(7) . . ?
O4 Ti1 N1 81.17(7) . . ?
O5 Ti1 Ti1 110.83(5) . 2_666 ?
O5 Ti1 Ti2 38.28(4) . 2_666 ?
O5 Ti1 O1 73.39(6) . 2_666 ?
O5 Ti1 N1 81.98(7) . . ?
O6 Ti1 Ti1 103.83(6) . 2_666 ?
O6 Ti1 Ti2 103.77(5) . 2_666 ?
O6 Ti1 O1 100.80(7) . 2_666 ?
O6 Ti1 O1 100.38(7) . . ?
O6 Ti1 O4 96.95(7) . . ?
O6 Ti1 O5 96.08(7) . . ?
O6 Ti1 N1 177.17(7) . . ?
N1 Ti1 Ti1 78.83(5) . 2_666 ?
N1 Ti1 Ti2 75.99(5) . 2_666 ?
O1 Ti2 Ti1 36.91(5) . 2_666 ?
O1 Ti2 O5 73.83(6) . 2_666 ?
O2 Ti2 Ti1 123.55(6) . 2_666 ?
O2 Ti2 O1 94.86(7) . . ?
O2 Ti2 O3 97.74(7) . . ?
O2 Ti2 O5 138.07(7) . 2_666 ?
O3 Ti2 Ti1 116.46(5) . 2_666 ?
O3 Ti2 O1 151.17(7) . . ?
O3 Ti2 O5 79.50(6) . 2_666 ?
O5 Ti2 Ti1 37.15(4) 2_666 2_666 ?
O7 Ti2 Ti1 107.85(6) . 2_666 ?
O7 Ti2 O1 99.67(7) . . ?
O7 Ti2 O2 107.76(8) . . ?
O7 Ti2 O3 100.98(7) . . ?
O7 Ti2 O5 113.86(7) . 2_666 ?
Ti1 O1 Ti1 100.56(7) . 2_666 ?
Ti1 O1 Ti2 146.92(9) . . ?
Ti2 O1 Ti1 107.75(7) . 2_666 ?
C34 O2 Ti2 160.11(15) . . ?
C45 O3 Ti2 115.37(13) . . ?
C23 O4 Ti1 148.02(15) . . ?
Ti1 O5 Ti2 104.56(7) . 2_666 ?
C13 O5 Ti1 116.95(13) . . ?
C13 O5 Ti2 134.35(13) . 2_666 ?
C1 O6 Ti1 160.25(15) . . ?
C56 O7 Ti2 163.98(15) . . ?
C69 N1 Ti1 173.4(3) . . ?
O6 C1 C2 120.0(2) . . ?
O6 C1 C5 119.5(2) . . ?
C2 C1 C5 120.4(2) . . ?
C1 C2 C66 122.1(2) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C66 119.9(2) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(2) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C6 117.4(2) . . ?
C3 C4 C7 120.1(2) . . ?
C6 C4 C7 122.3(2) . . ?
C1 C5 C11 119.9(2) . . ?
C6 C5 C1 119.3(2) . . ?
C6 C5 C11 120.3(2) . . ?
C4 C6 H6 119.1 . . ?
C5 C6 C4 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C4 C7 C9 110.0(2) . . ?
C8 C7 C4 108.1(2) . . ?
C8 C7 C9 107.7(3) . . ?
C10 C7 C4 112.2(3) . . ?
C10 C7 C8 110.4(3) . . ?
C10 C7 C9 108.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 110.0 . . ?
C5 C11 H11B 110.0 . . ?
C5 C11 C12 108.33(19) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C13 C12 C11 122.0(2) . . ?
C13 C12 C17 118.5(2) . . ?
C17 C12 C11 119.2(2) . . ?
O5 C13 C12 119.4(2) . . ?
O5 C13 C14 119.2(2) . . ?
C12 C13 C14 121.3(2) . . ?
C13 C14 C22 120.8(2) . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 C22 121.2(2) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.7(2) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C18 121.6(2) . . ?
C17 C16 C15 116.9(2) . . ?
C17 C16 C18 121.4(2) . . ?
C12 C17 C16 122.4(2) . . ?
C12 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C16 C18 C20 107.9(2) . . ?
C19 C18 C16 111.0(2) . . ?
C19 C18 C20 109.3(2) . . ?
C21 C18 C16 112.4(2) . . ?
C21 C18 C19 107.5(2) . . ?
C21 C18 C20 108.7(2) . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 108.1 . . ?
C14 C22 H22B 108.1 . . ?
C14 C22 C24 116.70(19) . . ?
H22A C22 H22B 107.3 . . ?
C24 C22 H22A 108.1 . . ?
C24 C22 H22B 108.1 . . ?
O4 C23 C24 120.5(2) . . ?
O4 C23 C28 118.4(2) . . ?
C28 C23 C24 121.1(2) . . ?
C23 C24 C22 123.3(2) . . ?
C25 C24 C22 119.0(2) . . ?
C25 C24 C23 117.7(2) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 C24 123.0(2) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 117.1(2) . . ?
C25 C26 C29 123.1(2) . . ?
C27 C26 C29 119.7(2) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.7(2) . . ?
C28 C27 H27 118.6 . . ?
C23 C28 C33 120.1(2) . . ?
C27 C28 C23 118.3(2) . . ?
C27 C28 C33 121.4(2) . . ?
C26 C29 C30 108.2(3) . . ?
C26 C29 C32 110.7(2) . . ?
C31 C29 C26 112.1(2) . . ?
C31 C29 C30 107.2(3) . . ?
C31 C29 C32 109.6(3) . . ?
C32 C29 C30 108.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 108.0 . . ?
C28 C33 H33B 108.0 . . ?
H33A C33 H33B 107.2 . . ?
C36 C33 C28 117.3(2) . . ?
C36 C33 H33A 108.0 . . ?
C36 C33 H33B 108.0 . . ?
O2 C34 C36 119.4(2) . . ?
O2 C34 C39 119.5(2) . . ?
C36 C34 C39 121.0(2) . . ?
C36 C35 H35 118.6 . . ?
C37 C35 H35 118.6 . . ?
C37 C35 C36 122.9(2) . . ?
C34 C36 C33 121.7(2) . . ?
C34 C36 C35 117.7(2) . . ?
C35 C36 C33 120.3(2) . . ?
C35 C37 C38 117.1(2) . . ?
C35 C37 C40 123.2(2) . . ?
C38 C37 C40 119.7(2) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.5(2) . . ?
C39 C38 H38 118.8 . . ?
C34 C39 C44 120.9(2) . . ?
C38 C39 C34 118.8(2) . . ?
C38 C39 C44 120.2(2) . . ?
C37 C40 C41 112.0(2) . . ?
C37 C40 C42 108.2(2) . . ?
C37 C40 C43 110.2(2) . . ?
C41 C40 C42 109.2(2) . . ?
C43 C40 C41 108.0(2) . . ?
C43 C40 C42 109.2(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 C47 110.58(19) . . ?
H44A C44 H44B 108.1 . . ?
C47 C44 H44A 109.5 . . ?
C47 C44 H44B 109.5 . . ?
O3 C45 C47 120.2(2) . . ?
O3 C45 C50 119.6(2) . . ?
C47 C45 C50 120.2(2) . . ?
C47 C46 H46 118.8 . . ?
C47 C46 C48 122.4(2) . . ?
C48 C46 H46 118.8 . . ?
C45 C47 C44 120.5(2) . . ?
C46 C47 C44 120.5(2) . . ?
C46 C47 C45 118.9(2) . . ?
C46 C48 C51 120.8(2) . . ?
C49 C48 C46 117.1(2) . . ?
C49 C48 C51 122.1(2) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 C48 122.6(2) . . ?
C50 C49 H49 118.7 . . ?
C45 C50 C55 120.8(2) . . ?
C49 C50 C45 118.7(2) . . ?
C49 C50 C55 120.4(2) . . ?
C48 C51 C53 108.0(3) . . ?
C48 C51 C54 108.4(3) . . ?
C48 C51 C77 108.1(5) . . ?
C48 C51 C75 107.1(5) . . ?
C52 C51 C48 112.9(3) . . ?
C52 C51 C53 111.2(4) . . ?
C52 C51 C54 108.9(4) . . ?
C53 C51 C54 107.1(3) . . ?
C75 C51 C77 107.5(5) . . ?
C76 C51 C48 114.1(6) . . ?
C76 C51 C77 108.2(6) . . ?
C76 C51 C75 111.6(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.4 . . ?
C50 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C57 C55 C50 111.0(2) . . ?
C57 C55 H55A 109.4 . . ?
C57 C55 H55B 109.4 . . ?
O7 C56 C57 118.6(2) . . ?
O7 C56 C61 119.6(2) . . ?
C61 C56 C57 121.7(2) . . ?
C56 C57 C55 120.2(2) . . ?
C58 C57 C55 121.6(2) . . ?
C58 C57 C56 118.0(2) . . ?
C57 C58 H58 118.8 . . ?
C57 C58 C59 122.4(2) . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C62 120.0(2) . . ?
C60 C59 C58 117.2(2) . . ?
C60 C59 C62 122.7(3) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 C59 122.8(2) . . ?
C61 C60 H60 118.6 . . ?
C56 C61 C66 121.5(2) . . ?
C60 C61 C56 117.7(2) . . ?
C60 C61 C66 120.8(2) . . ?
C59 C62 C63 108.0(3) . . ?
C59 C62 C64 108.1(3) . . ?
C59 C62 C78 105.3(7) . . ?
C59 C62 C97 105.7(7) . . ?
C64 C62 C63 107.6(3) . . ?
C65 C62 C59 113.2(3) . . ?
C65 C62 C63 109.3(4) . . ?
C65 C62 C64 110.4(3) . . ?
C79 C62 C59 117.3(8) . . ?
C79 C62 C78 108.3(7) . . ?
C79 C62 C97 111.8(7) . . ?
C97 C62 C78 107.8(7) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2 C66 C61 114.4(2) . . ?
C2 C66 H66A 108.7 . . ?
C2 C66 H66B 108.7 . . ?
C61 C66 H66A 108.7 . . ?
C61 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
N1 C69 C70 173.9(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N2 C71 C72 179.6(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N3 C67 C68 176.9(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N4 C73 C74 171.6(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C51 C77 H77A 109.5 . . ?
C51 C77 H77B 109.5 . . ?
C51 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C51 C75 H75A 109.5 . . ?
C51 C75 H75B 109.5 . . ?
C51 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C51 C76 H76A 109.5 . . ?
C51 C76 H76B 109.5 . . ?
C51 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C62 C78 H78A 109.5 . . ?
C62 C78 H78B 109.5 . . ?
C62 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 H79A 109.5 . . ?
C62 C79 H79B 109.5 . . ?
C62 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C62 C97 H97A 109.5 . . ?
C62 C97 H97B 109.5 . . ?
C62 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 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 Ti1 O1 Ti2 -148.7(2) 2_666 . . . ?
Ti1 Ti1 O4 C23 60.6(3) 2_666 . . . ?
Ti1 Ti1 O6 C1 -156.2(4) 2_666 . . . ?
Ti1 Ti2 O2 C34 -167.7(4) 2_666 . . . ?
Ti1 Ti2 O3 C45 -165.55(13) 2_666 . . . ?
Ti1 Ti2 O7 C56 114.1(6) 2_666 . . . ?
Ti1 O4 C23 C24 64.6(4) . . . . ?
Ti1 O4 C23 C28 -116.6(3) . . . . ?
Ti1 O5 C13 C12 -88.4(2) . . . . ?
Ti1 O5 C13 C14 87.8(2) . . . . ?
Ti1 O6 C1 C2 -116.8(4) . . . . ?
Ti1 O6 C1 C5 61.3(5) . . . . ?
Ti2 Ti1 O1 Ti1 -10.80(7) 2_666 . . 2_666 ?
Ti2 Ti1 O1 Ti2 -159.50(13) 2_666 . . . ?
Ti2 Ti1 O4 C23 -58.7(3) 2_666 . . . ?
Ti2 Ti1 O6 C1 -81.1(5) 2_666 . . . ?
Ti2 O2 C34 C36 -128.2(4) . . . . ?
Ti2 O2 C34 C39 50.4(5) . . . . ?
Ti2 O3 C45 C47 -93.1(2) . . . . ?
Ti2 O3 C45 C50 86.5(2) . . . . ?
Ti2 O5 C13 C12 64.6(3) 2_666 . . . ?
Ti2 O5 C13 C14 -119.1(2) 2_666 . . . ?
Ti2 O7 C56 C57 -9.6(7) . . . . ?
Ti2 O7 C56 C61 169.2(5) . . . . ?
O1 Ti1 O1 Ti1 -0.001(1) 2_666 . . 2_666 ?
O1 Ti1 O1 Ti2 -148.7(2) 2_666 . . . ?
O1 Ti1 O4 C23 -24.2(4) 2_666 . . . ?
O1 Ti1 O4 C23 83.9(3) . . . . ?
O1 Ti1 O6 C1 161.7(4) . . . . ?
O1 Ti1 O6 C1 -117.2(5) 2_666 . . . ?
O1 Ti2 O2 C34 167.3(4) . . . . ?
O1 Ti2 O3 C45 175.88(15) . . . . ?
O1 Ti2 O7 C56 151.2(6) . . . . ?
O2 Ti2 O3 C45 60.77(16) . . . . ?
O2 Ti2 O7 C56 -110.4(6) . . . . ?
O2 C34 C36 C33 4.6(3) . . . . ?
O2 C34 C36 C35 179.3(2) . . . . ?
O2 C34 C39 C38 179.1(2) . . . . ?
O2 C34 C39 C44 -5.4(3) . . . . ?
O3 Ti2 O2 C34 -38.7(5) . . . . ?
O3 Ti2 O7 C56 -8.5(6) . . . . ?
O3 C45 C47 C44 7.2(3) . . . . ?
O3 C45 C47 C46 -177.6(2) . . . . ?
O3 C45 C50 C49 179.0(2) . . . . ?
O3 C45 C50 C55 -4.6(3) . . . . ?
O4 Ti1 O1 Ti1 -159.94(7) . . . 2_666 ?
O4 Ti1 O1 Ti2 51.36(17) . . . . ?
O4 Ti1 O6 C1 52.0(5) . . . . ?
O4 C23 C24 C22 -1.0(3) . . . . ?
O4 C23 C24 C25 -179.2(2) . . . . ?
O4 C23 C28 C27 178.4(2) . . . . ?
O4 C23 C28 C33 -5.5(3) . . . . ?
O5 Ti1 O1 Ti1 -23.54(17) . . . 2_666 ?
O5 Ti1 O1 Ti2 -172.24(11) . . . . ?
O5 Ti1 O4 C23 -76.1(3) . . . . ?
O5 Ti1 O6 C1 -43.0(5) . . . . ?
O5 Ti2 O2 C34 -121.6(4) 2_666 . . . ?
O5 Ti2 O3 C45 -161.64(16) 2_666 . . . ?
O5 Ti2 O7 C56 74.7(6) 2_666 . . . ?
O5 C13 C14 C15 179.5(2) . . . . ?
O5 C13 C14 C22 -1.1(3) . . . . ?
O6 Ti1 O1 Ti1 99.18(8) . . . 2_666 ?
O6 Ti1 O1 Ti2 -49.52(17) . . . . ?
O6 Ti1 O4 C23 -172.8(3) . . . . ?
O6 C1 C2 C3 177.9(2) . . . . ?
O6 C1 C2 C66 1.3(3) . . . . ?
O6 C1 C5 C6 178.8(2) . . . . ?
O6 C1 C5 C11 -8.9(3) . . . . ?
O7 Ti2 O2 C34 65.5(5) . . . . ?
O7 Ti2 O3 C45 -49.11(16) . . . . ?
O7 C56 C57 C55 6.2(3) . . . . ?
O7 C56 C57 C58 -178.9(2) . . . . ?
O7 C56 C61 C60 -179.7(2) . . . . ?
O7 C56 C61 C66 -2.3(3) . . . . ?
N1 Ti1 O1 Ti1 -81.89(7) . . . 2_666 ?
N1 Ti1 O1 Ti2 129.42(16) . . . . ?
N1 Ti1 O4 C23 5.1(3) . . . . ?
C1 C2 C3 C4 3.5(4) . . . . ?
C1 C2 C66 C61 -105.9(3) . . . . ?
C1 C5 C6 C4 3.4(4) . . . . ?
C1 C5 C11 C12 -73.5(3) . . . . ?
C2 C1 C5 C6 -3.2(3) . . . . ?
C2 C1 C5 C11 169.1(2) . . . . ?
C2 C3 C4 C6 -3.3(4) . . . . ?
C2 C3 C4 C7 -178.3(2) . . . . ?
C3 C2 C66 C61 77.6(3) . . . . ?
C3 C4 C6 C5 -0.2(4) . . . . ?
C3 C4 C7 C8 75.1(3) . . . . ?
C3 C4 C7 C9 -42.3(4) . . . . ?
C3 C4 C7 C10 -162.9(3) . . . . ?
C5 C1 C2 C3 -0.2(3) . . . . ?
C5 C1 C2 C66 -176.8(2) . . . . ?
C5 C11 C12 C13 104.4(2) . . . . ?
C5 C11 C12 C17 -69.5(3) . . . . ?
C6 C4 C7 C8 -99.6(3) . . . . ?
C6 C4 C7 C9 143.1(3) . . . . ?
C6 C4 C7 C10 22.4(4) . . . . ?
C6 C5 C11 C12 98.7(2) . . . . ?
C7 C4 C6 C5 174.6(2) . . . . ?
C11 C5 C6 C4 -168.9(2) . . . . ?
C11 C12 C13 O5 5.9(3) . . . . ?
C11 C12 C13 C14 -170.3(2) . . . . ?
C11 C12 C17 C16 174.2(2) . . . . ?
C12 C13 C14 C15 -4.3(3) . . . . ?
C12 C13 C14 C22 175.1(2) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C13 C14 C22 C24 -99.2(3) . . . . ?
C14 C15 C16 C17 2.2(4) . . . . ?
C14 C15 C16 C18 -175.7(2) . . . . ?
C14 C22 C24 C23 54.2(3) . . . . ?
C14 C22 C24 C25 -127.7(2) . . . . ?
C15 C14 C22 C24 80.2(3) . . . . ?
C15 C16 C17 C12 -2.9(4) . . . . ?
C15 C16 C18 C19 -42.9(3) . . . . ?
C15 C16 C18 C20 76.8(3) . . . . ?
C15 C16 C18 C21 -163.4(2) . . . . ?
C17 C12 C13 O5 179.8(2) . . . . ?
C17 C12 C13 C14 3.6(3) . . . . ?
C17 C16 C18 C19 139.3(2) . . . . ?
C17 C16 C18 C20 -101.0(3) . . . . ?
C17 C16 C18 C21 18.8(3) . . . . ?
C18 C16 C17 C12 175.0(2) . . . . ?
C22 C14 C15 C16 -178.1(2) . . . . ?
C22 C24 C25 C26 -178.1(2) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C23 C28 C33 C36 132.9(2) . . . . ?
C24 C23 C28 C27 -2.9(3) . . . . ?
C24 C23 C28 C33 173.3(2) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C24 C25 C26 C29 -178.2(3) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C25 C26 C29 C30 105.9(3) . . . . ?
C25 C26 C29 C31 -12.1(4) . . . . ?
C25 C26 C29 C32 -134.9(3) . . . . ?
C26 C27 C28 C23 1.4(4) . . . . ?
C26 C27 C28 C33 -174.6(2) . . . . ?
C27 C26 C29 C30 -70.8(3) . . . . ?
C27 C26 C29 C31 171.1(3) . . . . ?
C27 C26 C29 C32 48.4(4) . . . . ?
C27 C28 C33 C36 -51.1(3) . . . . ?
C28 C23 C24 C22 -179.8(2) . . . . ?
C28 C23 C24 C25 2.1(3) . . . . ?
C28 C33 C36 C34 -107.7(3) . . . . ?
C28 C33 C36 C35 77.7(3) . . . . ?
C29 C26 C27 C28 177.6(3) . . . . ?
C34 C39 C44 C47 -72.7(3) . . . . ?
C35 C37 C38 C39 0.8(4) . . . . ?
C35 C37 C40 C41 -8.6(4) . . . . ?
C35 C37 C40 C42 111.8(3) . . . . ?
C35 C37 C40 C43 -128.8(3) . . . . ?
C36 C34 C39 C38 -2.4(3) . . . . ?
C36 C34 C39 C44 173.1(2) . . . . ?
C36 C35 C37 C38 -2.4(4) . . . . ?
C36 C35 C37 C40 179.4(2) . . . . ?
C37 C35 C36 C33 176.4(2) . . . . ?
C37 C35 C36 C34 1.6(4) . . . . ?
C37 C38 C39 C34 1.5(4) . . . . ?
C37 C38 C39 C44 -174.0(2) . . . . ?
C38 C37 C40 C41 173.3(2) . . . . ?
C38 C37 C40 C42 -66.3(3) . . . . ?
C38 C37 C40 C43 53.1(3) . . . . ?
C38 C39 C44 C47 102.7(2) . . . . ?
C39 C34 C36 C33 -173.9(2) . . . . ?
C39 C34 C36 C35 0.8(3) . . . . ?
C39 C44 C47 C45 101.3(2) . . . . ?
C39 C44 C47 C46 -73.8(3) . . . . ?
C40 C37 C38 C39 179.1(2) . . . . ?
C45 C50 C55 C57 -106.1(3) . . . . ?
C46 C48 C49 C50 2.3(4) . . . . ?
C46 C48 C51 C52 175.1(4) . . . . ?
C46 C48 C51 C53 -61.4(4) . . . . ?
C46 C48 C51 C54 54.3(4) . . . . ?
C46 C48 C51 C77 142.8(6) . . . . ?
C46 C48 C51 C75 -101.6(6) . . . . ?
C46 C48 C51 C76 22.4(7) . . . . ?
C47 C45 C50 C49 -1.4(3) . . . . ?
C47 C45 C50 C55 175.0(2) . . . . ?
C47 C46 C48 C49 -0.8(4) . . . . ?
C47 C46 C48 C51 179.8(3) . . . . ?
C48 C46 C47 C44 173.5(2) . . . . ?
C48 C46 C47 C45 -1.7(4) . . . . ?
C48 C49 C50 C45 -1.2(4) . . . . ?
C48 C49 C50 C55 -177.6(2) . . . . ?
C49 C48 C51 C52 -4.3(5) . . . . ?
C49 C48 C51 C53 119.2(4) . . . . ?
C49 C48 C51 C54 -125.1(4) . . . . ?
C49 C48 C51 C77 -36.6(6) . . . . ?
C49 C48 C51 C75 79.0(6) . . . . ?
C49 C48 C51 C76 -157.0(6) . . . . ?
C49 C50 C55 C57 70.2(3) . . . . ?
C50 C45 C47 C44 -172.4(2) . . . . ?
C50 C45 C47 C46 2.8(3) . . . . ?
C50 C55 C57 C56 67.9(3) . . . . ?
C50 C55 C57 C58 -106.8(3) . . . . ?
C51 C48 C49 C50 -178.3(3) . . . . ?
C55 C57 C58 C59 172.8(3) . . . . ?
C56 C57 C58 C59 -2.0(4) . . . . ?
C56 C61 C66 C2 114.8(3) . . . . ?
C57 C56 C61 C60 -1.0(4) . . . . ?
C57 C56 C61 C66 176.4(2) . . . . ?
C57 C58 C59 C60 0.2(4) . . . . ?
C57 C58 C59 C62 -177.2(3) . . . . ?
C58 C59 C60 C61 1.4(4) . . . . ?
C58 C59 C62 C63 53.9(4) . . . . ?
C58 C59 C62 C64 -62.3(4) . . . . ?
C58 C59 C62 C65 175.1(4) . . . . ?
C58 C59 C62 C78 144.0(8) . . . . ?
C58 C59 C62 C79 23.5(10) . . . . ?
C58 C59 C62 C97 -102.0(9) . . . . ?
C59 C60 C61 C56 -1.0(4) . . . . ?
C59 C60 C61 C66 -178.3(3) . . . . ?
C60 C59 C62 C63 -123.3(4) . . . . ?
C60 C59 C62 C64 120.5(4) . . . . ?
C60 C59 C62 C65 -2.1(5) . . . . ?
C60 C59 C62 C78 -33.2(9) . . . . ?
C60 C59 C62 C79 -153.8(9) . . . . ?
C60 C59 C62 C97 80.8(9) . . . . ?
C60 C61 C66 C2 -67.9(3) . . . . ?
C61 C56 C57 C55 -172.4(2) . . . . ?
C61 C56 C57 C58 2.4(4) . . . . ?
C62 C59 C60 C61 178.7(3) . . . . ?
C66 C2 C3 C4 -179.8(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.045 0.140 0.645 15.1 0.9 ?
2 0.000 0.500 0.000 44.9 0.0 ?
3 0.045 0.860 0.355 15.1 0.9 ?
4 0.500 0.000 0.000 188.7 21.6 ?

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

data_Ti28-TBC6A
_database_code_depnum_ccdc_archive 'CCDC 2344848'
loop_
_audit_author_name
_audit_author_address
'Hou Jinle'
;Liaocheng university
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2024-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C174 H262 O112 Ti28, 4(C2 H3 N)'
_chemical_formula_sum            'C182 H274 N4 O112 Ti28'
_chemical_formula_weight         5651.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   14.9596(5)
_cell_length_b                   16.5694(6)
_cell_length_c                   26.9838(6)
_cell_angle_alpha                80.4020(10)
_cell_angle_beta                 85.7540(10)
_cell_angle_gamma                70.933(2)
_cell_volume                     6231.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.546
_cell_measurement_theta_min      3.123
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.967
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1083 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.5786.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2906
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78257
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.673
_diffrn_reflns_theta_max         66.673
_diffrn_reflns_theta_min         1.661
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19213
_reflns_number_total             21883
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1617
_refine_ls_number_reflns         21883
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+12.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C82A-C81
 1.55 with sigma of 0.01
 C89-C91
 1.55 with sigma of 0.01
 C90-C91
 2.55 with sigma of 0.01
 C89-C90
 1.55 with sigma of 0.01
 C82A-C83A
 1.55 with sigma of 0.01
 C97-C96
 1.55 with sigma of 0.01
 C97-N95
 1.23 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C70 \\sim C71 \\sim C72 \\sim C113: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.002 within 2A
C67 \\sim C68 \\sim C69 \\sim C94 \\sim O22 \\sim O23: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.002 within 2A
O36 \\sim C86 \\sim C84 \\sim C85 \\sim C91 \\sim C90 \\sim C89: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.002 within 2A
C87 \\sim C88 \\sim N03Z \\sim C48 \\sim C101 \\sim C54 \\sim C53 \\sim C47
\\sim C42 \\sim C24 \\sim C22 \\sim C23 \\sim C63: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.002 within 2A
C93: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.002 within
2A
O16 \\sim C61 \\sim C62 \\sim C63 \\sim C93: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.002 within 2A
O35 \\sim O34 \\sim C79 \\sim C101: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.002 within 2A
C81 \\sim C82 \\sim C83 \\sim C83A \\sim C82A: within 2A with sigma of 0.004
and sigma for terminal atoms of 0.002 within 2A
O30 \\sim O31 \\sim C52 \\sim C53 \\sim C54 \\sim C98 \\sim C95: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.002 within 2A
N95 \\sim C96 \\sim C97: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.002 within 2A
C79 \\sim C101 \\sim C100 \\sim C92 \\sim C80: within 2A with sigma of 0.004
and sigma for terminal atoms of 0.002 within 2A
Uanis(N95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C82A)=Sof(H82C)=Sof(H82D)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C92)=
 Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C80)=Sof(H80A)=Sof(H80B)=1-FVAR(1)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=Sof(C100)=Sof(H10C)=Sof(H10D)=Sof(H10E)=FVAR(1)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C89)=Sof(H89)=1-FVAR(2)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(H85A)=
 Sof(H85B)=Sof(H85C)=FVAR(2)
 Sof(H62C)=Sof(H62D)=Sof(H68A)=Sof(H68B)=Sof(H71A)=Sof(H71B)=Sof(C113)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=
 Sof(H94A)=Sof(H94B)=Sof(H94C)=1-FVAR(3)
 Sof(H62A)=Sof(H62B)=Sof(H68C)=Sof(H68D)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=Sof(H71C)=Sof(H71D)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C72)=
 Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C84(H84), C89(H89)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C7(H7A,H7B), C33(H33A,H33B), C41(H41A,H41B), C44(H44A,H44B),
 C35(H35A,H35B), C59(H59A,H59B), C50(H50A,H50B), C56(H56A,H56B), C74(H74A,H74B),
  C62(H62A,H62B), C62(H62C,H62D), C53(H53A,H53B), C76(H76A,H76B), C68(H68C,
 H68D), C68(H68A,H68B), C47(H47A,H47B), C38(H38A,H38B), C71(H71C,H71D),
 C71(H71A,H71B), C65(H65A,H65B), C82(H82A,H82B), C101(H10A,H10B), C82A(H82C,
 H82D), C95(H95A,H95B), C80(H80A,H80B)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C13(H13), C6(H6), C19(H19), C15(H15)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C39(H39A,H39B,H39C), C32(H32A,H32B,H32C), C28(H28A,H28B,
 H28C), C27(H27A,H27B,H27C), C75(H75A,H75B,H75C), C60(H60A,H60B,H60C), C57(H57A,
 H57B,H57C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C66(H66A,H66B,H66C),
 C36(H36A,H36B,H36C), C86(H86A,H86B,H86C), C42(H42A,H42B,H42C), C87(H87A,H87B,
 H87C), C63(H63A,H63B,H63C), C30(H30A,H30B,H30C), C78(H78A,H78B,H78C), C45(H45A,
 H45B,H45C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C51(H51A,H51B,H51C),
 C48(H48A,H48B,H48C), C69(H69A,H69B,H69C), C54(H54A,H54B,H54C), C85(H85A,H85B,
 H85C), C83(H83A,H83B,H83C), C72(H72A,H72B,H72C), C83A(H83D,H83E,H83F),
 C113(H11A,H11B,H11C), C91(H91A,H91B,H91C), C90(H90A,H90B,H90C), C93(H93A,H93B,
 H93C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C),
 C100(H10C,H10D,H10E), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti14 Ti 0.48286(4) 1.09500(4) 0.37996(2) 0.01549(13) Uani 1 1 d . . . . .
Ti1 Ti 0.54261(4) 0.78846(4) 0.72374(2) 0.01702(13) Uani 1 1 d . . . . .
Ti5 Ti 0.67831(4) 0.57282(4) 0.73986(2) 0.02096(14) Uani 1 1 d . . . . .
Ti6 Ti 0.62543(4) 0.67718(4) 0.84534(2) 0.02124(14) Uani 1 1 d . . . . .
Ti7 Ti 0.86848(4) 0.42872(4) 0.74596(2) 0.02274(14) Uani 1 1 d . . . . .
Ti2 Ti 0.72633(4) 0.86438(4) 0.68951(2) 0.02075(14) Uani 1 1 d . . . . .
Ti10 Ti 0.74516(4) 0.52140(4) 0.93836(2) 0.02346(14) Uani 1 1 d . . . . .
Ti9 Ti 0.91391(4) 0.40679(4) 0.88189(2) 0.02294(14) Uani 1 1 d . . . . .
Ti4 Ti 0.86904(4) 0.65327(4) 0.73234(2) 0.02106(14) Uani 1 1 d . . . . .
Ti8 Ti 0.86778(4) 0.64044(4) 0.86511(2) 0.02166(14) Uani 1 1 d . . . . .
Ti3 Ti 0.70069(4) 0.81894(4) 0.79610(2) 0.02254(14) Uani 1 1 d . . . . .
Ti11 Ti 0.68380(5) 0.35970(4) 0.79552(3) 0.02654(15) Uani 1 1 d . . . . .
Ti13 Ti 0.92327(5) 0.23220(4) 0.82375(3) 0.02838(16) Uani 1 1 d . . . . .
Ti12 Ti 0.71855(5) 0.33648(4) 0.89824(3) 0.02733(15) Uani 1 1 d . . . . .
O37 O 0.61023(15) 0.84953(14) 0.67584(8) 0.0185(5) Uani 1 1 d . . . . .
O2 O 0.45976(15) 0.82231(14) 0.66300(8) 0.0176(5) Uani 1 1 d . . . . .
O00H O 0.74151(16) 0.70909(15) 0.84632(9) 0.0226(5) Uani 1 1 d . . . . .
O42 O 0.80604(16) 0.57141(15) 0.73207(8) 0.0210(5) Uani 1 1 d . . . . .
O1 O 0.40402(15) 0.96394(14) 0.58980(8) 0.0177(5) Uani 1 1 d . . . . .
O43 O 0.73586(17) 0.44445(15) 0.76287(9) 0.0235(5) Uani 1 1 d . . . . .
O40 O 0.76853(16) 0.75645(15) 0.73763(8) 0.0198(5) Uani 1 1 d . . . . .
O6 O 0.59189(17) 0.98331(15) 0.58916(9) 0.0224(5) Uani 1 1 d . . . . .
O3 O 0.43406(16) 1.16943(14) 0.42411(8) 0.0190(5) Uani 1 1 d . . . . .
O00O O 0.78465(17) 0.41501(16) 0.90632(9) 0.0239(5) Uani 1 1 d . . . . .
O4 O 0.53182(16) 1.00422(15) 0.33099(9) 0.0215(5) Uani 1 1 d . . . . .
O00Q O 0.88974(17) 0.45752(15) 0.81124(9) 0.0244(5) Uani 1 1 d . . . . .
O00R O 0.89354(17) 0.62154(16) 0.79988(9) 0.0242(5) Uani 1 1 d . . . . .
O41 O 0.67865(17) 0.91119(15) 0.74562(9) 0.0247(5) Uani 1 1 d . . . . .
O39 O 0.60173(16) 0.77692(15) 0.78682(8) 0.0209(5) Uani 1 1 d . . . . .
O21 O 0.48783(17) 0.68965(16) 0.83916(9) 0.0268(6) Uani 1 1 d . . . . .
O5 O 0.53377(16) 1.08761(15) 0.25725(9) 0.0216(5) Uani 1 1 d . . . . .
O00W O 0.95304(17) 0.30377(16) 0.86480(10) 0.0270(5) Uani 1 1 d . . . . .
O00X O 0.66491(17) 0.59876(15) 0.80418(9) 0.0235(5) Uani 1 1 d . . . . .
O46 O 0.78504(17) 0.29790(16) 0.83961(10) 0.0270(5) Uani 1 1 d . . . . .
O47 O 0.63164(17) 0.40501(16) 0.85310(10) 0.0285(6) Uani 1 1 d . . . . .
O45 O 0.64952(17) 0.59829(17) 0.90468(9) 0.0280(6) Uani 1 1 d . . . . .
O38 O 0.61331(16) 0.68480(15) 0.71131(9) 0.0217(5) Uani 1 1 d . . . . .
O35 O 0.6238(2) 0.88097(18) 0.84955(11) 0.0377(6) Uani 1 1 d . U . . .
O013 O 0.84557(16) 0.53902(15) 0.89479(9) 0.0229(5) Uani 1 1 d . . . . .
O29 O 0.95542(18) 0.36513(17) 0.95360(10) 0.0301(6) Uani 1 1 d . . . . .
O20 O 0.43665(17) 0.75418(16) 0.76195(9) 0.0245(5) Uani 1 1 d . . . . .
O14 O 1.00695(18) 0.57613(17) 0.88301(10) 0.0302(6) Uani 1 1 d . . . . .
O32 O 0.92222(19) 0.74114(17) 0.85695(11) 0.0325(6) Uani 1 1 d . . . . .
O17 O 0.69316(18) 0.53416(16) 0.66865(9) 0.0300(6) Uani 1 1 d . . . . .
O28 O 0.83326(19) 0.43944(18) 0.99732(10) 0.0330(6) Uani 1 1 d . . . . .
O44 O 0.91335(18) 0.31884(16) 0.76576(9) 0.0279(6) Uani 1 1 d . . . . .
O16 O 0.83653(18) 0.43438(16) 0.67401(10) 0.0300(6) Uani 1 1 d . U . . .
O23 O 0.8636(2) 0.16931(17) 0.78322(11) 0.0373(6) Uani 1 1 d . U . . .
O30 O 0.7546(2) 0.60776(18) 0.98052(10) 0.0345(6) Uani 1 1 d . U . . .
O11 O 0.95023(18) 0.73495(17) 0.72175(10) 0.0315(6) Uani 1 1 d . . . . .
O18 O 0.55051(18) 0.55034(17) 0.74191(11) 0.0316(6) Uani 1 1 d . . . . .
O12 O 1.00147(18) 0.57132(17) 0.71799(10) 0.0320(6) Uani 1 1 d . . . . .
O7 O 0.70058(18) 0.97628(16) 0.64307(10) 0.0289(6) Uani 1 1 d . . . . .
O34 O 0.5627(2) 0.77968(19) 0.88826(11) 0.0385(7) Uani 1 1 d . U . . .
O10 O 0.85831(18) 0.87021(17) 0.69557(11) 0.0327(6) Uani 1 1 d . . . . .
O8 O 0.78008(18) 0.80576(17) 0.62770(9) 0.0301(6) Uani 1 1 d . . . . .
O01L O 0.65194(19) 0.47929(18) 0.98397(10) 0.0340(6) Uani 1 1 d . . . . .
O36 O 1.0370(2) 0.16013(18) 0.81211(12) 0.0419(7) Uani 1 1 d . U . . .
O15 O 1.03422(17) 0.43784(17) 0.87485(10) 0.0292(6) Uani 1 1 d . . . . .
O31 O 0.8411(2) 0.68085(18) 0.93488(10) 0.0341(6) Uani 1 1 d . U . . .
O13 O 0.99073(18) 0.44132(17) 0.71757(10) 0.0327(6) Uani 1 1 d . . . . .
O27 O 0.9085(2) 0.15109(17) 0.88770(11) 0.0364(6) Uani 1 1 d . . . . .
O24 O 0.6281(2) 0.25918(18) 0.81997(12) 0.0393(7) Uani 1 1 d . . . . .
O33 O 0.8102(2) 0.84998(18) 0.81611(11) 0.0365(6) Uani 1 1 d . . . . .
O25 O 0.6585(2) 0.24082(19) 0.90208(12) 0.0395(7) Uani 1 1 d . . . . .
O26 O 0.82081(19) 0.23830(17) 0.94032(11) 0.0357(6) Uani 1 1 d . . . . .
O9 O 0.8621(2) 0.66957(18) 0.65553(10) 0.0351(6) Uani 1 1 d . . . . .
O19 O 0.5681(2) 0.40984(17) 0.75279(11) 0.0363(6) Uani 1 1 d . . . . .
O22 O 0.7460(2) 0.27843(17) 0.74504(11) 0.0354(6) Uani 1 1 d . U . . .
O48 O 0.6468(2) 0.35591(19) 0.96494(11) 0.0386(7) Uani 1 1 d . . . . .
C11 C 0.1713(2) 1.0834(2) 0.63724(13) 0.0222(7) Uani 1 1 d . . . . .
H11 H 0.126077 1.075304 0.662574 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3894(2) 1.2486(2) 0.54410(13) 0.0236(7) Uani 1 1 d . . . . .
H4 H 0.368817 1.232077 0.577259 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3210(2) 1.0276(2) 0.59555(12) 0.0177(7) Uani 1 1 d . . . . .
C34 C 0.5424(2) 1.0151(2) 0.28405(13) 0.0221(7) Uani 1 1 d . . . . .
C13 C 0.2174(2) 1.1711(2) 0.56803(13) 0.0225(7) Uani 1 1 d . . . . .
H13 H 0.204891 1.223824 0.545428 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4252(2) 1.2217(2) 0.45924(12) 0.0181(7) Uani 1 1 d . . . . .
C3 C 0.3932(2) 1.1971(2) 0.50782(12) 0.0185(7) Uani 1 1 d . . . . .
C40 C 0.9346(2) 0.8152(2) 0.71189(14) 0.0264(8) Uani 1 1 d . . . . .
C14 C 0.2707(2) 0.9323(2) 0.67021(12) 0.0198(7) Uani 1 1 d . . . . .
H14A H 0.321937 0.926664 0.693089 0.024 Uiso 1 1 calc R U . . .
H14B H 0.212399 0.936366 0.690894 0.024 Uiso 1 1 calc R U . . .
C77 C 0.4243(3) 0.7230(2) 0.80721(14) 0.0261(8) Uani 1 1 d . . . . .
C7 C 0.3695(2) 1.1136(2) 0.51824(13) 0.0222(7) Uani 1 1 d . . . . .
H7A H 0.429249 1.065165 0.524287 0.027 Uiso 1 1 calc R U . . .
H7B H 0.341769 1.106890 0.487582 0.027 Uiso 1 1 calc R U . . .
C1 C 0.4487(2) 1.2971(2) 0.44666(12) 0.0201(7) Uani 1 1 d . . . . .
C8 C 0.3020(2) 1.1051(2) 0.56216(12) 0.0186(7) Uani 1 1 d . . . . .
C6 C 0.4431(2) 1.3472(2) 0.48424(13) 0.0239(7) Uani 1 1 d . . . . .
H6 H 0.459274 1.398805 0.475985 0.029 Uiso 1 1 calc R U . . .
C49 C 1.0608(3) 0.5012(2) 0.87922(13) 0.0266(8) Uani 1 1 d . . . . .
C10 C 0.2549(2) 1.0157(2) 0.63328(12) 0.0187(7) Uani 1 1 d . . . . .
C12 C 0.1508(2) 1.1630(2) 0.60548(13) 0.0239(7) Uani 1 1 d . . . . .
C17 C 0.3908(2) 0.7998(2) 0.64224(12) 0.0175(7) Uani 1 1 d . . . . .
C43 C 0.8246(3) 0.7289(3) 0.62077(14) 0.0272(8) Uani 1 1 d . . . . .
C58 C 0.9053(3) 0.3752(2) 0.99378(14) 0.0279(8) Uani 1 1 d . . . . .
C16 C 0.2966(2) 0.8517(2) 0.64563(12) 0.0195(7) Uani 1 1 d . . . . .
C19 C 0.3441(3) 0.7100(2) 0.59606(13) 0.0242(7) Uani 1 1 d . . . . .
H19 H 0.360525 0.661141 0.579075 0.029 Uiso 1 1 calc R U . . .
C33 C 0.4814(2) 1.3229(2) 0.39337(12) 0.0196(7) Uani 1 1 d . . . . .
H33A H 0.440820 1.313488 0.369043 0.023 Uiso 1 1 calc R U . . .
H33B H 0.474883 1.385158 0.387968 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4147(3) 1.3241(2) 0.53354(13) 0.0253(8) Uani 1 1 d . . . . .
C25 C 0.0602(3) 1.2380(2) 0.61106(15) 0.0313(9) Uani 1 1 d . . . . .
C52 C 0.7955(3) 0.6646(3) 0.97393(16) 0.0380(8) Uani 1 1 d . U . . .
C55 C 1.0360(3) 0.4938(3) 0.71354(14) 0.0291(8) Uani 1 1 d . . . . .
C46 C 0.8834(3) 0.8201(3) 0.84241(15) 0.0297(8) Uani 1 1 d . . . . .
C18 C 0.4161(2) 0.7294(2) 0.61585(12) 0.0196(7) Uani 1 1 d . . . . .
C70 C 0.6302(4) 0.2194(3) 0.8646(2) 0.0488(11) Uani 1 1 d . U . . .
C37 C 0.6535(3) 1.0097(2) 0.60384(13) 0.0229(7) Uani 1 1 d . . . . .
C79 C 0.5664(4) 0.8550(3) 0.8806(2) 0.0536(10) Uani 1 1 d . U . . .
C61 C 0.7613(3) 0.4786(3) 0.65082(15) 0.0325(8) Uani 1 1 d . U . . .
C41 C 1.0148(3) 0.8471(3) 0.72064(18) 0.0384(10) Uani 1 1 d . . . . .
H41A H 1.031765 0.829077 0.756497 0.046 Uiso 1 1 calc R U . . .
H41B H 1.070427 0.817744 0.700525 0.046 Uiso 1 1 calc R U . . .
C73 C 0.6296(3) 0.4122(3) 0.99405(15) 0.0315(9) Uani 1 1 d . . . . .
C67 C 0.7973(3) 0.2000(3) 0.75206(17) 0.0382(8) Uani 1 1 d . U . . .
C15 C 0.2280(2) 0.8305(2) 0.62439(13) 0.0232(7) Uani 1 1 d . . . . .
H15 H 0.164091 0.866282 0.626519 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2488(3) 0.7582(2) 0.59972(14) 0.0268(8) Uani 1 1 d . . . . .
C81 C 0.8735(4) 0.1661(3) 0.93063(18) 0.0473(11) Uani 1 1 d D U . . .
C44 C 0.8329(3) 0.7081(3) 0.56847(16) 0.0456(11) Uani 1 1 d . . . . .
H44A H 0.856300 0.751072 0.546113 0.055 Uiso 1 1 calc R U . . .
H44B H 0.768949 0.714998 0.557302 0.055 Uiso 1 1 calc R U . . .
C64 C 0.5218(3) 0.4882(3) 0.73900(16) 0.0345(9) Uani 1 1 d . . . . .
C35 C 0.5651(4) 0.9374(3) 0.25758(16) 0.0427(11) Uani 1 1 d . . . . .
H35A H 0.506776 0.938452 0.241976 0.051 Uiso 1 1 calc R U . . .
H35B H 0.611705 0.942077 0.230148 0.051 Uiso 1 1 calc R U . . .
C59 C 0.9348(3) 0.3059(3) 1.03856(15) 0.0365(9) Uani 1 1 d . . . . .
H59A H 0.973401 0.251223 1.026882 0.044 Uiso 1 1 calc R U . . .
H59B H 0.974864 0.322239 1.060114 0.044 Uiso 1 1 calc R U . . .
C50 C 1.1656(3) 0.4867(3) 0.88012(19) 0.0415(10) Uani 1 1 d . . . . .
H50A H 1.201056 0.425726 0.876998 0.050 Uiso 1 1 calc R U . . .
H50B H 1.181853 0.498572 0.912466 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4137(3) 1.3753(3) 0.57601(14) 0.0329(9) Uani 1 1 d . . . . .
C21 C 0.1726(3) 0.7304(3) 0.57857(18) 0.0383(10) Uani 1 1 d . . . . .
C56 C 1.1407(3) 0.4586(3) 0.7027(2) 0.0460(11) Uani 1 1 d . . . . .
H56A H 1.170457 0.502381 0.706714 0.055 Uiso 1 1 calc R U . . .
H56B H 1.150744 0.448232 0.667337 0.055 Uiso 1 1 calc R U . . .
C74 C 0.5772(3) 0.3979(3) 1.04307(15) 0.0398(10) Uani 1 1 d . . . . .
H74A H 0.609952 0.339312 1.060775 0.048 Uiso 1 1 calc R U . . .
H74B H 0.512752 0.399869 1.035504 0.048 Uiso 1 1 calc R U . . .
C62 C 0.7523(4) 0.4604(3) 0.59881(17) 0.0494(10) Uani 1 1 d . U . . .
H62A H 0.730006 0.516026 0.576006 0.059 Uiso 0.381(8) 1 calc R U P A 1
H62B H 0.815734 0.427789 0.586533 0.059 Uiso 0.381(8) 1 calc R U P A 1
H62C H 0.813985 0.449263 0.580546 0.059 Uiso 0.619(8) 1 calc R U P A 2
H62D H 0.705541 0.510465 0.579491 0.059 Uiso 0.619(8) 1 calc R U P A 2
C26 C 0.0028(3) 1.2618(4) 0.56286(19) 0.0557(14) Uani 1 1 d . . . . .
H26A H -0.020118 1.214149 0.558968 0.084 Uiso 1 1 calc R U . . .
H26B H 0.043102 1.272180 0.533817 0.084 Uiso 1 1 calc R U . . .
H26C H -0.051229 1.314097 0.565012 0.084 Uiso 1 1 calc R U . . .
C53 C 0.8030(9) 0.7087(9) 1.0184(6) 0.0522(13) Uani 0.538(6) 1 d . U P B 1
H53A H 0.859770 0.672358 1.037664 0.063 Uiso 0.538(6) 1 calc R U P B 1
H53B H 0.747148 0.711144 1.040977 0.063 Uiso 0.538(6) 1 calc R U P B 1
C39 C 0.6456(3) 1.1063(3) 0.51882(17) 0.0463(12) Uani 1 1 d . . . . .
H39A H 0.683293 1.058885 0.501076 0.069 Uiso 1 1 calc R U . . .
H39B H 0.656941 1.159975 0.503171 0.069 Uiso 1 1 calc R U . . .
H39C H 0.578341 1.113054 0.516912 0.069 Uiso 1 1 calc R U . . .
C32 C 0.4354(4) 1.4585(3) 0.55741(17) 0.0458(11) Uani 1 1 d . . . . .
H32A H 0.498507 1.445280 0.541491 0.069 Uiso 1 1 calc R U . . .
H32B H 0.433415 1.488989 0.585848 0.069 Uiso 1 1 calc R U . . .
H32C H 0.388224 1.495168 0.532860 0.069 Uiso 1 1 calc R U . . .
C28 C -0.0032(3) 1.2176(3) 0.65506(19) 0.0565(15) Uani 1 1 d . . . . .
H28A H -0.060682 1.267206 0.656268 0.085 Uiso 1 1 calc R U . . .
H28B H 0.030828 1.205367 0.686536 0.085 Uiso 1 1 calc R U . . .
H28C H -0.020262 1.166990 0.650611 0.085 Uiso 1 1 calc R U . . .
C27 C 0.0853(4) 1.3171(3) 0.6188(2) 0.0570(14) Uani 1 1 d . . . . .
H27A H 0.122258 1.333684 0.589674 0.086 Uiso 1 1 calc R U . . .
H27B H 0.122695 1.303452 0.649188 0.086 Uiso 1 1 calc R U . . .
H27C H 0.027133 1.365116 0.622441 0.086 Uiso 1 1 calc R U . . .
C75 C 0.5691(4) 0.4633(3) 1.07835(17) 0.0472(11) Uani 1 1 d . . . . .
H75A H 0.537149 0.521699 1.061213 0.071 Uiso 1 1 calc R U . . .
H75B H 0.632484 0.459390 1.087914 0.071 Uiso 1 1 calc R U . . .
H75C H 0.532456 0.450685 1.108560 0.071 Uiso 1 1 calc R U . . .
C60 C 0.8518(4) 0.2916(4) 1.0692(2) 0.0590(15) Uani 1 1 d . . . . .
H60A H 0.812258 0.274752 1.048123 0.089 Uiso 1 1 calc R U . . .
H60B H 0.814457 0.345002 1.081751 0.089 Uiso 1 1 calc R U . . .
H60C H 0.874543 0.245544 1.097629 0.089 Uiso 1 1 calc R U . . .
C76 C 0.3253(3) 0.7267(4) 0.82452(17) 0.0528(14) Uani 1 1 d . . . . .
H76A H 0.311806 0.750985 0.856425 0.063 Uiso 1 1 calc R U . . .
H76B H 0.322862 0.666900 0.831940 0.063 Uiso 1 1 calc R U . . .
C68 C 0.7786(4) 0.1390(3) 0.7218(2) 0.0546(11) Uani 1 1 d . U . . .
H68C H 0.805873 0.079292 0.739397 0.066 Uiso 0.381(8) 1 calc R U P A 2
H68D H 0.811855 0.143212 0.688859 0.066 Uiso 0.381(8) 1 calc R U P A 2
H68A H 0.830756 0.123314 0.696824 0.066 Uiso 0.619(8) 1 calc R U P A 1
H68B H 0.778983 0.085486 0.744579 0.066 Uiso 0.619(8) 1 calc R U P A 1
C57 C 1.1889(4) 0.3756(4) 0.7366(3) 0.0757(18) Uani 1 1 d . . . . .
H57A H 1.256898 0.356858 0.728589 0.114 Uiso 1 1 calc R U . . .
H57B H 1.162321 0.330961 0.731484 0.114 Uiso 1 1 calc R U . . .
H57C H 1.178907 0.385213 0.771743 0.114 Uiso 1 1 calc R U . . .
C31 C 0.4894(4) 1.3192(3) 0.61459(18) 0.0544(13) Uani 1 1 d . . . . .
H31A H 0.475171 1.266009 0.628245 0.082 Uiso 1 1 calc R U . . .
H31B H 0.489058 1.351408 0.641978 0.082 Uiso 1 1 calc R U . . .
H31C H 0.551929 1.304598 0.597977 0.082 Uiso 1 1 calc R U . . .
C24 C 0.0754(3) 0.7991(4) 0.5766(3) 0.0626(15) Uani 1 1 d . . . . .
H24A H 0.054401 0.811118 0.610644 0.094 Uiso 1 1 calc R U . . .
H24B H 0.030188 0.778316 0.562329 0.094 Uiso 1 1 calc R U . . .
H24C H 0.079224 0.852176 0.555492 0.094 Uiso 1 1 calc R U . . .
C66 C 0.3563(4) 0.5866(4) 0.7237(3) 0.0680(16) Uani 1 1 d . . . . .
H66A H 0.299803 0.594579 0.704845 0.102 Uiso 1 1 calc R U . . .
H66B H 0.380498 0.635101 0.712392 0.102 Uiso 1 1 calc R U . . .
H66C H 0.340098 0.584291 0.759660 0.102 Uiso 1 1 calc R U . . .
C36 C 0.6038(6) 0.8519(3) 0.2905(2) 0.084(2) Uani 1 1 d . . . . .
H36A H 0.617008 0.805258 0.270261 0.126 Uiso 1 1 calc R U . . .
H36B H 0.557327 0.845330 0.317104 0.126 Uiso 1 1 calc R U . . .
H36C H 0.662408 0.849378 0.305655 0.126 Uiso 1 1 calc R U . . .
C86 C 1.1830(6) 0.0859(5) 0.7739(4) 0.0691(13) Uani 0.784(7) 1 d . U P C 1
H86A H 1.171049 0.137099 0.748046 0.104 Uiso 0.784(7) 1 calc R U P C 1
H86B H 1.216972 0.034224 0.758748 0.104 Uiso 0.784(7) 1 calc R U P C 1
H86C H 1.221385 0.091236 0.800333 0.104 Uiso 0.784(7) 1 calc R U P C 1
C47 C 0.9247(4) 0.8833(3) 0.8578(3) 0.0676(14) Uani 1 1 d . U . . .
H47A H 0.953237 0.859579 0.891229 0.081 Uiso 1 1 calc R U . . .
H47B H 0.975979 0.889402 0.833594 0.081 Uiso 1 1 calc R U . . .
C38 C 0.6738(4) 1.0863(3) 0.57327(17) 0.0521(13) Uani 1 1 d . . . . .
H38A H 0.742569 1.076734 0.574351 0.062 Uiso 1 1 calc R U . . .
H38B H 0.640825 1.137690 0.589521 0.062 Uiso 1 1 calc R U . . .
C42 C 0.9969(4) 0.9409(4) 0.7083(3) 0.0755(19) Uani 1 1 d . . . . .
H42A H 0.987977 0.958799 0.672058 0.113 Uiso 1 1 calc R U . . .
H42B H 1.051052 0.955045 0.718297 0.113 Uiso 1 1 calc R U . . .
H42C H 0.939853 0.971267 0.726431 0.113 Uiso 1 1 calc R U . . .
C87 C 0.1180(6) 1.0382(6) 0.5148(4) 0.118(2) Uani 1 1 d . U . . .
H87A H 0.111900 1.015654 0.484292 0.177 Uiso 1 1 calc R U . . .
H87B H 0.174459 0.999776 0.532759 0.177 Uiso 1 1 calc R U . . .
H87C H 0.123838 1.096071 0.505532 0.177 Uiso 1 1 calc R U . . .
C63 C 0.6924(11) 0.4150(11) 0.5962(5) 0.0513(13) Uani 0.381(8) 1 d . U P A 1
H63A H 0.716563 0.357796 0.616482 0.077 Uiso 0.381(8) 1 calc R U P A 1
H63B H 0.687754 0.408405 0.561133 0.077 Uiso 0.381(8) 1 calc R U P A 1
H63C H 0.629703 0.445891 0.609053 0.077 Uiso 0.381(8) 1 calc R U P A 1
C30 C 0.3175(4) 1.3974(4) 0.6027(2) 0.0628(16) Uani 1 1 d . . . . .
H30A H 0.268888 1.433954 0.578846 0.094 Uiso 1 1 calc R U . . .
H30B H 0.318315 1.428344 0.630480 0.094 Uiso 1 1 calc R U . . .
H30C H 0.303211 1.344037 0.615866 0.094 Uiso 1 1 calc R U . . .
C78 C 0.2476(4) 0.7787(5) 0.7885(2) 0.0735(19) Uani 1 1 d . . . . .
H78A H 0.260262 0.756282 0.756439 0.110 Uiso 1 1 calc R U . . .
H78B H 0.245295 0.839365 0.782966 0.110 Uiso 1 1 calc R U . . .
H78C H 0.186868 0.774398 0.802709 0.110 Uiso 1 1 calc R U . . .
N03Z N -0.0534(6) 1.0467(5) 0.5671(4) 0.128(2) Uani 1 1 d . U . . .
C71 C 0.5979(5) 0.1409(4) 0.8744(3) 0.0700(12) Uani 1 1 d . U . . .
H71C H 0.575707 0.132179 0.909751 0.084 Uiso 0.381(8) 1 calc R U P A 2
H71D H 0.650987 0.088888 0.868428 0.084 Uiso 0.381(8) 1 calc R U P A 2
H71A H 0.644040 0.094724 0.896434 0.084 Uiso 0.619(8) 1 calc R U P A 1
H71B H 0.536374 0.155746 0.892823 0.084 Uiso 0.619(8) 1 calc R U P A 1
C65 C 0.4268(4) 0.5082(3) 0.7153(3) 0.0648(16) Uani 1 1 d . . . . .
H65A H 0.437247 0.509439 0.678601 0.078 Uiso 1 1 calc R U . . .
H65B H 0.401716 0.460079 0.727989 0.078 Uiso 1 1 calc R U . . .
C45 C 0.8967(6) 0.6196(4) 0.5617(2) 0.088(2) Uani 1 1 d . . . . .
H45A H 0.885494 0.606827 0.528935 0.132 Uiso 1 1 calc R U . . .
H45B H 0.883370 0.576916 0.588427 0.132 Uiso 1 1 calc R U . . .
H45C H 0.962767 0.617066 0.563244 0.132 Uiso 1 1 calc R U . . .
C23 C 0.1635(5) 0.6505(4) 0.6141(3) 0.083(2) Uani 1 1 d . . . . .
H23A H 0.224300 0.603976 0.615262 0.125 Uiso 1 1 calc R U . . .
H23B H 0.115015 0.631324 0.601709 0.125 Uiso 1 1 calc R U . . .
H23C H 0.145406 0.665280 0.647892 0.125 Uiso 1 1 calc R U . . .
C84 C 1.0927(6) 0.0787(5) 0.7957(4) 0.0679(12) Uani 0.784(7) 1 d . U P C 1
H84 H 1.057288 0.063795 0.770503 0.082 Uiso 0.784(7) 1 calc R U P C 1
C22 C 0.2004(4) 0.7075(5) 0.5264(3) 0.085(2) Uani 1 1 d . . . . .
H22A H 0.204058 0.758844 0.503474 0.128 Uiso 1 1 calc R U . . .
H22B H 0.152894 0.686437 0.514575 0.128 Uiso 1 1 calc R U . . .
H22C H 0.262154 0.662293 0.527371 0.128 Uiso 1 1 calc R U . . .
C51 C 1.1933(4) 0.5467(5) 0.8364(2) 0.0715(17) Uani 1 1 d . . . . .
H51A H 1.173926 0.536934 0.804636 0.107 Uiso 1 1 calc R U . . .
H51B H 1.261999 0.534626 0.835723 0.107 Uiso 1 1 calc R U . . .
H51C H 1.161667 0.607004 0.841039 0.107 Uiso 1 1 calc R U . . .
C48 C 0.8563(5) 0.9689(4) 0.8602(3) 0.0794(15) Uani 1 1 d . U . . .
H48A H 0.820445 0.989285 0.829098 0.119 Uiso 1 1 calc R U . . .
H48B H 0.889742 1.009191 0.864329 0.119 Uiso 1 1 calc R U . . .
H48C H 0.812678 0.965602 0.888885 0.119 Uiso 1 1 calc R U . . .
C82 C 0.8827(9) 0.0901(9) 0.9717(5) 0.0652(17) Uani 0.538(6) 1 d . U P B 1
H82A H 0.910421 0.037119 0.956095 0.078 Uiso 0.538(6) 1 calc R U P B 1
H82B H 0.929708 0.090561 0.995540 0.078 Uiso 0.538(6) 1 calc R U P B 1
C69 C 0.6680(12) 0.1564(11) 0.7122(7) 0.0558(14) Uani 0.381(8) 1 d . U P A 2
H69A H 0.643802 0.209466 0.688238 0.084 Uiso 0.381(8) 1 calc R U P A 2
H69B H 0.632273 0.162562 0.744056 0.084 Uiso 0.381(8) 1 calc R U P A 2
H69C H 0.661032 0.107627 0.698536 0.084 Uiso 0.381(8) 1 calc R U P A 2
C54 C 0.8092(8) 0.8006(6) 1.0044(4) 0.0545(13) Uani 0.538(6) 1 d . U P B 1
H54A H 0.832291 0.808604 0.969609 0.082 Uiso 0.538(6) 1 calc R U P B 1
H54B H 0.852871 0.808961 1.026920 0.082 Uiso 0.538(6) 1 calc R U P B 1
H54C H 0.746332 0.842797 1.007837 0.082 Uiso 0.538(6) 1 calc R U P B 1
C101 C 0.5154(9) 0.9137(8) 0.9191(5) 0.0733(17) Uani 0.538(6) 1 d . U P B 1
H10A H 0.510808 0.974447 0.906248 0.088 Uiso 0.538(6) 1 calc R U P B 1
H10B H 0.549761 0.895718 0.951131 0.088 Uiso 0.538(6) 1 calc R U P B 1
C88 C 0.0265(7) 1.0433(6) 0.5502(5) 0.1217(19) Uani 1 1 d . U . . .
C85 C 1.1075(6) 0.0105(5) 0.8441(3) 0.0716(13) Uani 0.784(7) 1 d . U P C 1
H85A H 1.150448 0.020576 0.866366 0.107 Uiso 0.784(7) 1 calc R U P C 1
H85B H 1.134914 -0.047545 0.835042 0.107 Uiso 0.784(7) 1 calc R U P C 1
H85C H 1.046462 0.015610 0.861521 0.107 Uiso 0.784(7) 1 calc R U P C 1
C83 C 0.8049(9) 0.0812(7) 0.9998(5) 0.0679(17) Uani 0.538(6) 1 d . U P B 1
H83A H 0.760081 0.072820 0.978030 0.102 Uiso 0.538(6) 1 calc R U P B 1
H83B H 0.774321 0.133330 1.015168 0.102 Uiso 0.538(6) 1 calc R U P B 1
H83C H 0.824867 0.031040 1.026272 0.102 Uiso 0.538(6) 1 calc R U P B 1
C72 C 0.5145(14) 0.1560(11) 0.8376(7) 0.0756(15) Uani 0.381(8) 1 d . U P A 2
H72A H 0.470350 0.214657 0.837165 0.113 Uiso 0.381(8) 1 calc R U P A 2
H72B H 0.481134 0.114069 0.849246 0.113 Uiso 0.381(8) 1 calc R U P A 2
H72C H 0.540442 0.148436 0.803632 0.113 Uiso 0.381(8) 1 calc R U P A 2
C83A C 0.8451(10) 0.0994(8) 1.0209(5) 0.0678(17) Uani 0.462(6) 1 d D U P B 2
H83D H 0.781184 0.135984 1.010841 0.102 Uiso 0.462(6) 1 calc R U P B 2
H83E H 0.867370 0.124311 1.046078 0.102 Uiso 0.462(6) 1 calc R U P B 2
H83F H 0.843997 0.041329 1.035258 0.102 Uiso 0.462(6) 1 calc R U P B 2
C82A C 0.9123(9) 0.0939(10) 0.9746(5) 0.0657(17) Uani 0.462(6) 1 d D U P B 2
H82C H 0.973610 0.096488 0.984408 0.079 Uiso 0.462(6) 1 calc R U P B 2
H82D H 0.924127 0.037380 0.963211 0.079 Uiso 0.462(6) 1 calc R U P B 2
C113 C 0.5874(9) 0.1075(7) 0.8295(4) 0.0751(15) Uani 0.619(8) 1 d . U P A 1
H11A H 0.551219 0.155049 0.804717 0.113 Uiso 0.619(8) 1 calc R U P A 1
H11B H 0.553948 0.064962 0.838173 0.113 Uiso 0.619(8) 1 calc R U P A 1
H11C H 0.650089 0.079850 0.815254 0.113 Uiso 0.619(8) 1 calc R U P A 1
C91 C 1.0133(15) 0.0225(16) 0.8162(12) 0.0702(14) Uani 0.216(7) 1 d D U P C 2
H91A H 0.981308 0.011893 0.848470 0.105 Uiso 0.216(7) 1 calc R U P C 2
H91B H 1.048372 -0.032776 0.804989 0.105 Uiso 0.216(7) 1 calc R U P C 2
H91C H 0.966257 0.057330 0.791166 0.105 Uiso 0.216(7) 1 calc R U P C 2
C90 C 1.1700(15) 0.0461(18) 0.7870(12) 0.0695(13) Uani 0.216(7) 1 d D U P C 2
H90A H 1.151974 0.028867 0.757163 0.104 Uiso 0.216(7) 1 calc R U P C 2
H90B H 1.220024 -0.002321 0.804462 0.104 Uiso 0.216(7) 1 calc R U P C 2
H90C H 1.193042 0.095479 0.776761 0.104 Uiso 0.216(7) 1 calc R U P C 2
C89 C 1.0831(17) 0.0717(17) 0.8225(11) 0.0686(13) Uani 0.216(7) 1 d D U P C 2
H89 H 1.104787 0.056821 0.858066 0.082 Uiso 0.216(7) 1 calc R U P C 2
C93 C 0.7187(7) 0.3780(7) 0.6053(3) 0.0519(12) Uani 0.619(8) 1 d . U P A 2
H93A H 0.765296 0.329024 0.624605 0.078 Uiso 0.619(8) 1 calc R U P A 2
H93B H 0.712509 0.363933 0.572078 0.078 Uiso 0.619(8) 1 calc R U P A 2
H93C H 0.657328 0.390001 0.623106 0.078 Uiso 0.619(8) 1 calc R U P A 2
C94 C 0.6873(8) 0.1744(6) 0.6949(4) 0.0561(14) Uani 0.619(8) 1 d . U P A 1
H94A H 0.673464 0.127630 0.682421 0.084 Uiso 0.619(8) 1 calc R U P A 1
H94B H 0.691938 0.218410 0.666613 0.084 Uiso 0.619(8) 1 calc R U P A 1
H94C H 0.636490 0.200420 0.718117 0.084 Uiso 0.619(8) 1 calc R U P A 1
N95 N 1.3936(10) 0.3427(9) 0.8720(5) 0.206(4) Uani 1 1 d D U . . .
C96 C 1.4552(12) 0.2885(10) 0.9726(5) 0.203(4) Uani 1 1 d D U . . .
H96A H 1.520337 0.287866 0.975564 0.305 Uiso 1 1 calc R U . . .
H96B H 1.452702 0.229363 0.980133 0.305 Uiso 1 1 calc R U . . .
H96C H 1.414023 0.323427 0.996488 0.305 Uiso 1 1 calc R U . . .
C97 C 1.4201(13) 0.3293(11) 0.9167(5) 0.204(4) Uani 1 1 d D U . . .
C98 C 0.7419(10) 0.8185(7) 0.9875(4) 0.0563(13) Uani 0.462(6) 1 d . U P B 2
H98A H 0.755158 0.822081 0.951252 0.084 Uiso 0.462(6) 1 calc R U P B 2
H98B H 0.773674 0.852346 1.001770 0.084 Uiso 0.462(6) 1 calc R U P B 2
H98C H 0.673495 0.841672 0.993593 0.084 Uiso 0.462(6) 1 calc R U P B 2
C95 C 0.7787(11) 0.7230(10) 1.0127(7) 0.0529(13) Uani 0.462(6) 1 d . U P B 2
H95A H 0.838473 0.712450 1.030060 0.064 Uiso 0.462(6) 1 calc R U P B 2
H95B H 0.731777 0.710753 1.038103 0.064 Uiso 0.462(6) 1 calc R U P B 2
C100 C 0.4086(9) 0.9033(8) 0.9275(5) 0.0775(16) Uani 0.538(6) 1 d . U P B 1
H10C H 0.398366 0.871566 0.902082 0.116 Uiso 0.538(6) 1 calc R U P B 1
H10D H 0.360790 0.960644 0.924394 0.116 Uiso 0.538(6) 1 calc R U P B 1
H10E H 0.403637 0.871512 0.961107 0.116 Uiso 0.538(6) 1 calc R U P B 1
C92 C 0.3804(10) 0.9288(10) 0.8828(6) 0.0781(17) Uani 0.462(6) 1 d . U P B 2
H92A H 0.387035 0.905063 0.851278 0.117 Uiso 0.462(6) 1 calc R U P B 2
H92B H 0.334691 0.987304 0.878499 0.117 Uiso 0.462(6) 1 calc R U P B 2
H92C H 0.357924 0.892021 0.909618 0.117 Uiso 0.462(6) 1 calc R U P B 2
C80 C 0.4784(11) 0.9323(10) 0.8970(6) 0.0741(16) Uani 0.462(6) 1 d . U P B 2
H80A H 0.479318 0.930398 0.933782 0.089 Uiso 0.462(6) 1 calc R U P B 2
H80B H 0.485783 0.987928 0.880670 0.089 Uiso 0.462(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti14 Ti1 3.0951(8) 2_676 ?
Ti14 O37 2.016(2) 2_676 ?
Ti14 O2 2.012(2) 2_676 ?
Ti14 O1 1.828(2) 2_676 ?
Ti14 O6 2.019(2) 2_676 ?
Ti14 O3 1.802(2) . ?
Ti14 O4 2.084(2) . ?
Ti1 Ti2 3.3889(8) . ?
Ti1 Ti3 3.3842(9) . ?
Ti1 O37 1.938(2) . ?
Ti1 O2 2.019(2) . ?
Ti1 O39 1.929(2) . ?
Ti1 O5 2.125(2) 2_676 ?
Ti1 O38 1.770(2) . ?
Ti1 O20 2.012(2) . ?
Ti5 Ti7 3.0531(8) . ?
Ti5 O42 1.900(2) . ?
Ti5 O43 2.023(2) . ?
Ti5 O00X 1.838(2) . ?
Ti5 O38 1.854(2) . ?
Ti5 O17 2.099(3) . ?
Ti5 O18 2.059(3) . ?
Ti6 Ti3 3.0025(9) . ?
Ti6 O00H 1.977(3) . ?
Ti6 O39 2.045(2) . ?
Ti6 O21 2.017(3) . ?
Ti6 O00X 1.776(2) . ?
Ti6 O45 1.866(2) . ?
Ti6 O34 2.135(3) . ?
Ti7 O42 2.217(2) . ?
Ti7 O43 1.944(2) . ?
Ti7 O00Q 1.974(3) . ?
Ti7 O44 1.726(2) . ?
Ti7 O16 2.014(3) . ?
Ti7 O13 1.991(3) . ?
Ti2 Ti3 2.8794(9) . ?
Ti2 O37 1.902(2) . ?
Ti2 O40 1.973(2) . ?
Ti2 O41 1.809(3) . ?
Ti2 O7 1.997(3) . ?
Ti2 O10 2.028(3) . ?
Ti2 O8 2.050(3) . ?
Ti10 Ti9 3.0927(9) . ?
Ti10 O00O 1.989(3) . ?
Ti10 O45 1.764(2) . ?
Ti10 O013 1.906(2) . ?
Ti10 O28 2.129(3) . ?
Ti10 O30 2.015(3) . ?
Ti10 O01L 2.010(3) . ?
Ti9 O00O 1.965(2) . ?
Ti9 O00Q 1.960(2) . ?
Ti9 O00W 1.743(3) . ?
Ti9 O013 2.169(2) . ?
Ti9 O29 2.015(3) . ?
Ti9 O15 2.015(3) . ?
Ti4 O42 1.889(2) . ?
Ti4 O40 1.890(2) . ?
Ti4 O00R 1.840(2) . ?
Ti4 O11 2.069(3) . ?
Ti4 O12 2.055(3) . ?
Ti4 O9 2.051(3) . ?
Ti8 O00H 1.914(2) . ?
Ti8 O00R 1.830(2) . ?
Ti8 O013 1.858(2) . ?
Ti8 O14 2.057(3) . ?
Ti8 O32 2.058(3) . ?
Ti8 O31 2.070(3) . ?
Ti3 O00H 2.024(2) . ?
Ti3 O40 2.052(2) . ?
Ti3 O41 1.829(2) . ?
Ti3 O39 1.878(2) . ?
Ti3 O35 1.984(3) . ?
Ti3 O33 2.003(3) . ?
Ti11 Ti12 2.7978(10) . ?
Ti11 O43 1.885(3) . ?
Ti11 O46 1.899(3) . ?
Ti11 O47 1.848(3) . ?
Ti11 O24 2.089(3) . ?
Ti11 O19 2.013(3) . ?
Ti11 O22 2.035(3) . ?
Ti13 O00W 1.920(3) . ?
Ti13 O46 2.049(3) . ?
Ti13 O44 1.918(3) . ?
Ti13 O23 2.052(3) . ?
Ti13 O36 1.771(3) . ?
Ti13 O27 2.049(3) . ?
Ti12 O00O 1.920(3) . ?
Ti12 O46 1.895(3) . ?
Ti12 O47 1.809(3) . ?
Ti12 O25 2.047(3) . ?
Ti12 O26 2.072(3) . ?
Ti12 O48 2.043(3) . ?
O2 C17 1.387(4) . ?
O1 C9 1.360(4) . ?
O6 C37 1.254(4) . ?
O3 C2 1.358(4) . ?
O4 C34 1.255(4) . ?
O21 C77 1.254(4) . ?
O5 C34 1.267(4) . ?
O35 C79 1.281(6) . ?
O29 C58 1.275(5) . ?
O20 C77 1.270(4) . ?
O14 C49 1.256(5) . ?
O32 C46 1.252(5) . ?
O17 C61 1.257(5) . ?
O28 C58 1.253(5) . ?
O16 C61 1.268(5) . ?
O23 C67 1.265(5) . ?
O30 C52 1.265(5) . ?
O11 C40 1.258(5) . ?
O18 C64 1.254(5) . ?
O12 C55 1.240(5) . ?
O7 C37 1.258(4) . ?
O34 C79 1.249(6) . ?
O10 C40 1.260(5) . ?
O8 C43 1.268(5) . ?
O01L C73 1.245(5) . ?
O36 C84 1.457(8) . ?
O36 C89 1.39(3) . ?
O15 C49 1.263(5) . ?
O31 C52 1.252(5) . ?
O13 C55 1.253(5) . ?
O27 C81 1.265(6) . ?
O24 C70 1.269(6) . ?
O33 C46 1.262(5) . ?
O25 C70 1.270(6) . ?
O26 C81 1.256(6) . ?
O9 C43 1.253(5) . ?
O19 C64 1.262(5) . ?
O22 C67 1.266(5) . ?
O48 C73 1.269(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(5) . ?
C11 C12 1.402(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(5) . ?
C4 C5 1.403(5) . ?
C9 C8 1.398(5) . ?
C9 C10 1.402(5) . ?
C34 C35 1.507(5) . ?
C13 H13 0.9500 . ?
C13 C8 1.395(5) . ?
C13 C12 1.387(5) . ?
C2 C3 1.404(5) . ?
C2 C1 1.389(5) . ?
C3 C7 1.514(5) . ?
C40 C41 1.508(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C10 1.523(4) . ?
C14 C16 1.515(5) . ?
C77 C76 1.504(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(4) . ?
C1 C6 1.395(5) . ?
C1 C33 1.523(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(5) . ?
C49 C50 1.507(5) . ?
C12 C25 1.530(5) . ?
C17 C16 1.395(5) . ?
C17 C18 1.400(5) . ?
C43 C44 1.494(5) . ?
C58 C59 1.503(5) . ?
C16 C15 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(5) . ?
C19 C20 1.393(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C18 1.519(5) 2_676 ?
C5 C29 1.532(5) . ?
C25 C26 1.535(6) . ?
C25 C28 1.527(6) . ?
C25 C27 1.526(7) . ?
C52 C53 1.535(16) . ?
C52 C95 1.495(18) . ?
C55 C56 1.507(5) . ?
C46 C47 1.502(6) . ?
C70 C71 1.507(7) . ?
C37 C38 1.500(5) . ?
C79 C101 1.530(12) . ?
C79 C80 1.603(14) . ?
C61 C62 1.508(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.472(7) . ?
C73 C74 1.510(5) . ?
C67 C68 1.503(6) . ?
C15 H15 0.9500 . ?
C15 C20 1.402(5) . ?
C20 C21 1.538(5) . ?
C81 C82 1.510(13) . ?
C81 C82A 1.533(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.499(8) . ?
C64 C65 1.514(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.500(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.502(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.536(7) . ?
C29 C32 1.515(6) . ?
C29 C31 1.547(7) . ?
C29 C30 1.522(6) . ?
C21 C24 1.524(7) . ?
C21 C23 1.538(7) . ?
C21 C22 1.512(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.509(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.528(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 C63 1.357(17) . ?
C62 C93 1.582(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.537(18) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C38 1.511(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C78 1.506(7) . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.616(18) . ?
C68 C94 1.488(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C65 1.420(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C84 1.467(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.461(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C88 1.597(14) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N03Z C88 1.235(12) . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.581(19) . ?
C71 C113 1.452(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C84 H84 1.0000 . ?
C84 C85 1.555(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.376(16) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C100 1.657(19) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C83A C82A 1.541(9) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C89 1.553(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C89 1.542(10) . ?
C89 H89 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N95 C97 1.259(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 C97 1.598(9) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C95 1.548(19) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C80 1.56(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?

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
O37 Ti14 Ti1 37.60(6) 2_676 2_676 ?
O37 Ti14 O6 92.02(10) 2_676 2_676 ?
O37 Ti14 O4 80.12(9) 2_676 . ?
O2 Ti14 Ti1 39.93(6) 2_676 2_676 ?
O2 Ti14 O37 76.51(9) 2_676 2_676 ?
O2 Ti14 O6 168.21(10) 2_676 2_676 ?
O2 Ti14 O4 92.08(9) 2_676 . ?
O1 Ti14 Ti1 125.43(7) 2_676 2_676 ?
O1 Ti14 O37 158.67(10) 2_676 2_676 ?
O1 Ti14 O2 91.03(10) 2_676 2_676 ?
O1 Ti14 O6 99.05(10) 2_676 2_676 ?
O1 Ti14 O4 83.15(10) 2_676 . ?
O6 Ti14 Ti1 128.29(7) 2_676 2_676 ?
O6 Ti14 O4 83.15(10) 2_676 . ?
O3 Ti14 Ti1 104.14(7) . 2_676 ?
O3 Ti14 O37 99.39(10) . 2_676 ?
O3 Ti14 O2 92.01(10) . 2_676 ?
O3 Ti14 O1 98.28(10) . 2_676 ?
O3 Ti14 O6 92.56(10) . 2_676 ?
O3 Ti14 O4 175.65(10) . . ?
O4 Ti14 Ti1 78.15(6) . 2_676 ?
Ti14 Ti1 Ti2 66.892(18) 2_676 . ?
Ti14 Ti1 Ti3 113.12(2) 2_676 . ?
Ti3 Ti1 Ti2 50.316(18) . . ?
O37 Ti1 Ti14 39.39(7) . 2_676 ?
O37 Ti1 Ti2 27.77(7) . . ?
O37 Ti1 Ti3 77.06(7) . . ?
O37 Ti1 O2 78.11(9) . . ?
O37 Ti1 O5 85.10(9) . 2_676 ?
O37 Ti1 O20 161.44(10) . . ?
O2 Ti1 Ti14 39.77(6) . 2_676 ?
O2 Ti1 Ti2 105.87(7) . . ?
O2 Ti1 Ti3 152.13(7) . . ?
O2 Ti1 O5 86.46(9) . 2_676 ?
O39 Ti1 Ti14 138.65(8) . 2_676 ?
O39 Ti1 Ti2 76.89(7) . . ?
O39 Ti1 Ti3 26.84(7) . . ?
O39 Ti1 O37 103.90(10) . . ?
O39 Ti1 O2 167.76(10) . . ?
O39 Ti1 O5 81.72(9) . 2_676 ?
O39 Ti1 O20 88.96(10) . . ?
O5 Ti1 Ti14 77.55(6) 2_676 2_676 ?
O5 Ti1 Ti2 87.48(7) 2_676 . ?
O5 Ti1 Ti3 79.01(7) 2_676 . ?
O38 Ti1 Ti14 104.98(8) . 2_676 ?
O38 Ti1 Ti2 89.98(8) . . ?
O38 Ti1 Ti3 96.39(8) . . ?
O38 Ti1 O37 94.44(10) . . ?
O38 Ti1 O2 97.96(10) . . ?
O38 Ti1 O39 93.94(10) . . ?
O38 Ti1 O5 175.37(11) . 2_676 ?
O38 Ti1 O20 98.02(11) . . ?
O20 Ti1 Ti14 123.21(7) . 2_676 ?
O20 Ti1 Ti2 164.23(8) . . ?
O20 Ti1 Ti3 114.92(7) . . ?
O20 Ti1 O2 86.54(9) . . ?
O20 Ti1 O5 83.57(10) . 2_676 ?
O42 Ti5 Ti7 46.30(7) . . ?
O42 Ti5 O43 84.38(10) . . ?
O42 Ti5 O17 87.18(10) . . ?
O42 Ti5 O18 167.83(11) . . ?
O43 Ti5 Ti7 38.75(7) . . ?
O43 Ti5 O17 82.85(10) . . ?
O43 Ti5 O18 86.40(10) . . ?
O00X Ti5 Ti7 101.01(8) . . ?
O00X Ti5 O42 94.29(11) . . ?
O00X Ti5 O43 93.37(10) . . ?
O00X Ti5 O38 93.94(10) . . ?
O00X Ti5 O17 175.80(11) . . ?
O00X Ti5 O18 94.17(11) . . ?
O38 Ti5 Ti7 145.36(8) . . ?
O38 Ti5 O42 101.96(11) . . ?
O38 Ti5 O43 169.93(11) . . ?
O38 Ti5 O17 89.60(10) . . ?
O38 Ti5 O18 86.17(11) . . ?
O17 Ti5 Ti7 77.18(7) . . ?
O18 Ti5 Ti7 123.17(8) . . ?
O18 Ti5 O17 83.80(11) . . ?
O00H Ti6 Ti3 41.96(7) . . ?
O00H Ti6 O39 79.21(10) . . ?
O00H Ti6 O21 160.02(10) . . ?
O00H Ti6 O34 85.14(11) . . ?
O39 Ti6 Ti3 38.04(7) . . ?
O39 Ti6 O34 82.65(10) . . ?
O21 Ti6 Ti3 120.09(7) . . ?
O21 Ti6 O39 85.22(10) . . ?
O21 Ti6 O34 80.49(12) . . ?
O00X Ti6 Ti3 103.38(8) . . ?
O00X Ti6 O00H 99.36(11) . . ?
O00X Ti6 O39 92.16(10) . . ?
O00X Ti6 O21 93.61(11) . . ?
O00X Ti6 O45 95.83(11) . . ?
O00X Ti6 O34 172.42(12) . . ?
O45 Ti6 Ti3 135.29(9) . . ?
O45 Ti6 O00H 95.60(11) . . ?
O45 Ti6 O39 171.11(11) . . ?
O45 Ti6 O21 98.13(11) . . ?
O45 Ti6 O34 89.75(12) . . ?
O34 Ti6 Ti3 75.87(8) . . ?
O42 Ti7 Ti5 38.27(6) . . ?
O43 Ti7 Ti5 40.64(7) . . ?
O43 Ti7 O42 78.31(9) . . ?
O43 Ti7 O00Q 91.80(10) . . ?
O43 Ti7 O16 87.41(11) . . ?
O43 Ti7 O13 165.42(11) . . ?
O00Q Ti7 Ti5 89.41(7) . . ?
O00Q Ti7 O42 79.40(9) . . ?
O00Q Ti7 O16 164.40(11) . . ?
O00Q Ti7 O13 92.04(11) . . ?
O44 Ti7 Ti5 139.15(9) . . ?
O44 Ti7 O42 171.78(11) . . ?
O44 Ti7 O43 98.51(11) . . ?
O44 Ti7 O00Q 93.21(11) . . ?
O44 Ti7 O16 102.32(12) . . ?
O44 Ti7 O13 95.31(12) . . ?
O16 Ti7 Ti5 79.86(7) . . ?
O16 Ti7 O42 85.19(10) . . ?
O13 Ti7 Ti5 125.35(8) . . ?
O13 Ti7 O42 88.59(10) . . ?
O13 Ti7 O16 85.12(12) . . ?
Ti3 Ti2 Ti1 64.76(2) . . ?
O37 Ti2 Ti1 28.35(7) . . ?
O37 Ti2 Ti3 91.91(7) . . ?
O37 Ti2 O40 94.57(10) . . ?
O37 Ti2 O7 93.58(10) . . ?
O37 Ti2 O10 171.50(11) . . ?
O37 Ti2 O8 86.11(10) . . ?
O40 Ti2 Ti1 69.96(7) . . ?
O40 Ti2 Ti3 45.45(7) . . ?
O40 Ti2 O7 171.85(10) . . ?
O40 Ti2 O10 85.38(10) . . ?
O40 Ti2 O8 94.32(10) . . ?
O41 Ti2 Ti1 76.56(8) . . ?
O41 Ti2 Ti3 37.91(8) . . ?
O41 Ti2 O37 92.97(11) . . ?
O41 Ti2 O40 83.18(10) . . ?
O41 Ti2 O7 96.12(11) . . ?
O41 Ti2 O10 95.47(12) . . ?
O41 Ti2 O8 177.26(11) . . ?
O7 Ti2 Ti1 117.85(8) . . ?
O7 Ti2 Ti3 133.95(8) . . ?
O7 Ti2 O10 86.61(11) . . ?
O7 Ti2 O8 86.52(11) . . ?
O10 Ti2 Ti1 154.69(8) . . ?
O10 Ti2 Ti3 94.08(8) . . ?
O10 Ti2 O8 85.41(12) . . ?
O8 Ti2 Ti1 101.56(8) . . ?
O8 Ti2 Ti3 139.49(8) . . ?
O00O Ti10 Ti9 38.27(7) . . ?
O00O Ti10 O28 83.36(10) . . ?
O00O Ti10 O30 158.46(11) . . ?
O00O Ti10 O01L 91.54(11) . . ?
O45 Ti10 Ti9 120.30(8) . . ?
O45 Ti10 O00O 108.28(12) . . ?
O45 Ti10 O013 98.38(11) . . ?
O45 Ti10 O28 163.02(11) . . ?
O45 Ti10 O30 92.06(12) . . ?
O45 Ti10 O01L 88.97(11) . . ?
O013 Ti10 Ti9 43.92(7) . . ?
O013 Ti10 O00O 78.80(10) . . ?
O013 Ti10 O28 95.96(11) . . ?
O013 Ti10 O30 91.55(11) . . ?
O013 Ti10 O01L 169.30(11) . . ?
O28 Ti10 Ti9 76.52(8) . . ?
O30 Ti10 Ti9 124.51(9) . . ?
O30 Ti10 O28 78.50(11) . . ?
O01L Ti10 Ti9 125.45(9) . . ?
O01L Ti10 O28 78.16(11) . . ?
O01L Ti10 O30 95.97(12) . . ?
O00O Ti9 Ti10 38.82(8) . . ?
O00O Ti9 O013 73.30(10) . . ?
O00O Ti9 O29 87.60(10) . . ?
O00O Ti9 O15 155.82(11) . . ?
O00Q Ti9 Ti10 103.24(7) . . ?
O00Q Ti9 O00O 100.26(10) . . ?
O00Q Ti9 O013 83.30(10) . . ?
O00Q Ti9 O29 170.18(11) . . ?
O00Q Ti9 O15 88.00(11) . . ?
O00W Ti9 Ti10 139.16(9) . . ?
O00W Ti9 O00O 101.24(12) . . ?
O00W Ti9 O00Q 89.96(11) . . ?
O00W Ti9 O013 170.33(11) . . ?
O00W Ti9 O29 94.31(12) . . ?
O00W Ti9 O15 101.46(11) . . ?
O013 Ti9 Ti10 37.56(6) . . ?
O29 Ti9 Ti10 79.18(8) . . ?
O29 Ti9 O013 93.44(10) . . ?
O29 Ti9 O15 82.49(11) . . ?
O15 Ti9 Ti10 117.25(8) . . ?
O15 Ti9 O013 85.29(10) . . ?
O42 Ti4 O40 103.05(10) . . ?
O42 Ti4 O11 170.14(11) . . ?
O42 Ti4 O12 95.43(11) . . ?
O42 Ti4 O9 85.24(11) . . ?
O40 Ti4 O11 83.31(10) . . ?
O40 Ti4 O12 160.44(11) . . ?
O40 Ti4 O9 93.31(11) . . ?
O00R Ti4 O42 93.05(11) . . ?
O00R Ti4 O40 96.92(10) . . ?
O00R Ti4 O11 93.63(11) . . ?
O00R Ti4 O12 88.33(11) . . ?
O00R Ti4 O9 169.75(11) . . ?
O12 Ti4 O11 77.55(11) . . ?
O9 Ti4 O11 86.90(12) . . ?
O9 Ti4 O12 81.78(11) . . ?
O00H Ti8 O14 174.97(11) . . ?
O00H Ti8 O32 96.39(11) . . ?
O00H Ti8 O31 89.25(11) . . ?
O00R Ti8 O00H 88.88(10) . . ?
O00R Ti8 O013 101.39(11) . . ?
O00R Ti8 O14 90.48(11) . . ?
O00R Ti8 O32 94.35(11) . . ?
O00R Ti8 O31 170.89(12) . . ?
O013 Ti8 O00H 99.41(11) . . ?
O013 Ti8 O14 85.61(11) . . ?
O013 Ti8 O32 157.82(11) . . ?
O013 Ti8 O31 87.71(11) . . ?
O14 Ti8 O32 78.68(11) . . ?
O14 Ti8 O31 90.61(11) . . ?
O32 Ti8 O31 77.01(11) . . ?
Ti6 Ti3 Ti1 67.81(2) . . ?
Ti2 Ti3 Ti1 64.93(2) . . ?
Ti2 Ti3 Ti6 125.52(3) . . ?
O00H Ti3 Ti1 104.48(7) . . ?
O00H Ti3 Ti6 40.77(7) . . ?
O00H Ti3 Ti2 135.56(7) . . ?
O00H Ti3 O40 92.32(9) . . ?
O40 Ti3 Ti1 69.47(7) . . ?
O40 Ti3 Ti6 95.45(7) . . ?
O40 Ti3 Ti2 43.24(6) . . ?
O41 Ti3 Ti1 76.50(8) . . ?
O41 Ti3 Ti6 143.00(8) . . ?
O41 Ti3 Ti2 37.43(8) . . ?
O41 Ti3 O00H 171.96(11) . . ?
O41 Ti3 O40 80.49(10) . . ?
O41 Ti3 O39 100.90(11) . . ?
O41 Ti3 O35 97.68(12) . . ?
O41 Ti3 O33 88.19(11) . . ?
O39 Ti3 Ti1 27.63(7) . . ?
O39 Ti3 Ti6 42.15(7) . . ?
O39 Ti3 Ti2 92.25(7) . . ?
O39 Ti3 O00H 82.08(10) . . ?
O39 Ti3 O40 86.07(10) . . ?
O39 Ti3 O35 89.35(12) . . ?
O39 Ti3 O33 170.82(11) . . ?
O35 Ti3 Ti1 105.22(9) . . ?
O35 Ti3 Ti6 82.95(9) . . ?
O35 Ti3 Ti2 134.39(9) . . ?
O35 Ti3 O00H 89.79(11) . . ?
O35 Ti3 O40 174.64(12) . . ?
O35 Ti3 O33 88.18(13) . . ?
O33 Ti3 Ti1 160.72(9) . . ?
O33 Ti3 Ti6 128.72(8) . . ?
O33 Ti3 Ti2 95.80(9) . . ?
O33 Ti3 O00H 89.08(11) . . ?
O33 Ti3 O40 96.78(11) . . ?
O43 Ti11 Ti12 107.72(8) . . ?
O43 Ti11 O46 97.60(11) . . ?
O43 Ti11 O24 170.45(12) . . ?
O43 Ti11 O19 91.42(11) . . ?
O43 Ti11 O22 92.14(11) . . ?
O46 Ti11 Ti12 42.42(8) . . ?
O46 Ti11 O24 86.53(11) . . ?
O46 Ti11 O19 170.89(12) . . ?
O46 Ti11 O22 88.76(11) . . ?
O47 Ti11 Ti12 39.57(8) . . ?
O47 Ti11 O43 101.51(11) . . ?
O47 Ti11 O46 81.48(11) . . ?
O47 Ti11 O24 87.59(12) . . ?
O47 Ti11 O19 97.95(12) . . ?
O47 Ti11 O22 164.12(12) . . ?
O24 Ti11 Ti12 81.14(9) . . ?
O19 Ti11 Ti12 135.22(9) . . ?
O19 Ti11 O24 84.37(12) . . ?
O19 Ti11 O22 89.70(12) . . ?
O22 Ti11 Ti12 128.15(8) . . ?
O22 Ti11 O24 79.30(12) . . ?
O00W Ti13 O46 85.17(11) . . ?
O00W Ti13 O23 168.39(11) . . ?
O00W Ti13 O27 88.99(11) . . ?
O46 Ti13 O23 83.23(11) . . ?
O44 Ti13 O00W 90.83(11) . . ?
O44 Ti13 O46 86.63(10) . . ?
O44 Ti13 O23 88.46(12) . . ?
O44 Ti13 O27 169.66(11) . . ?
O36 Ti13 O00W 101.44(13) . . ?
O36 Ti13 O46 170.65(13) . . ?
O36 Ti13 O44 99.77(13) . . ?
O36 Ti13 O23 90.09(13) . . ?
O36 Ti13 O27 90.40(13) . . ?
O27 Ti13 O46 83.05(11) . . ?
O27 Ti13 O23 89.64(12) . . ?
O00O Ti12 Ti11 106.37(8) . . ?
O00O Ti12 O25 169.43(12) . . ?
O00O Ti12 O26 89.09(11) . . ?
O00O Ti12 O48 91.24(12) . . ?
O46 Ti12 Ti11 42.53(8) . . ?
O46 Ti12 O00O 97.00(11) . . ?
O46 Ti12 O25 87.81(12) . . ?
O46 Ti12 O26 88.11(11) . . ?
O46 Ti12 O48 169.78(12) . . ?
O47 Ti12 Ti11 40.59(8) . . ?
O47 Ti12 O00O 99.83(11) . . ?
O47 Ti12 O46 82.60(11) . . ?
O47 Ti12 O25 90.10(12) . . ?
O47 Ti12 O26 167.81(13) . . ?
O47 Ti12 O48 101.99(12) . . ?
O25 Ti12 Ti11 83.53(9) . . ?
O25 Ti12 O26 81.64(12) . . ?
O26 Ti12 Ti11 128.81(9) . . ?
O48 Ti12 Ti11 139.99(9) . . ?
O48 Ti12 O25 83.09(13) . . ?
O48 Ti12 O26 85.99(12) . . ?
Ti1 O37 Ti14 103.01(10) . 2_676 ?
Ti2 O37 Ti14 132.19(12) . 2_676 ?
Ti2 O37 Ti1 123.89(12) . . ?
Ti14 O2 Ti1 100.30(10) 2_676 . ?
C17 O2 Ti14 118.15(18) . 2_676 ?
C17 O2 Ti1 140.97(19) . . ?
Ti6 O00H Ti3 97.27(10) . . ?
Ti8 O00H Ti6 130.99(13) . . ?
Ti8 O00H Ti3 127.57(13) . . ?
Ti5 O42 Ti7 95.42(10) . . ?
Ti4 O42 Ti5 135.20(13) . . ?
Ti4 O42 Ti7 127.15(12) . . ?
C9 O1 Ti14 142.1(2) . 2_676 ?
Ti7 O43 Ti5 100.61(11) . . ?
Ti11 O43 Ti5 132.40(13) . . ?
Ti11 O43 Ti7 126.89(12) . . ?
Ti2 O40 Ti3 91.31(10) . . ?
Ti4 O40 Ti2 130.06(12) . . ?
Ti4 O40 Ti3 134.79(12) . . ?
C37 O6 Ti14 135.9(2) . 2_676 ?
C2 O3 Ti14 162.7(2) . . ?
Ti9 O00O Ti10 102.91(12) . . ?
Ti12 O00O Ti10 131.34(13) . . ?
Ti12 O00O Ti9 125.74(13) . . ?
C34 O4 Ti14 129.9(2) . . ?
Ti9 O00Q Ti7 141.76(14) . . ?
Ti8 O00R Ti4 150.89(14) . . ?
Ti2 O41 Ti3 104.66(12) . . ?
Ti1 O39 Ti6 128.35(13) . . ?
Ti3 O39 Ti1 125.52(12) . . ?
Ti3 O39 Ti6 99.82(10) . . ?
C77 O21 Ti6 137.9(2) . . ?
C34 O5 Ti1 127.0(2) . 2_676 ?
Ti9 O00W Ti13 142.89(15) . . ?
Ti6 O00X Ti5 149.08(14) . . ?
Ti11 O46 Ti13 129.96(14) . . ?
Ti12 O46 Ti11 95.05(11) . . ?
Ti12 O46 Ti13 134.14(14) . . ?
Ti12 O47 Ti11 99.84(12) . . ?
Ti10 O45 Ti6 140.26(14) . . ?
Ti1 O38 Ti5 145.03(14) . . ?
C79 O35 Ti3 126.3(3) . . ?
Ti10 O013 Ti9 98.52(11) . . ?
Ti8 O013 Ti10 130.52(13) . . ?
Ti8 O013 Ti9 130.43(12) . . ?
C58 O29 Ti9 128.3(2) . . ?
C77 O20 Ti1 134.4(2) . . ?
C49 O14 Ti8 132.9(3) . . ?
C46 O32 Ti8 130.0(3) . . ?
C61 O17 Ti5 128.8(2) . . ?
C58 O28 Ti10 127.7(2) . . ?
Ti7 O44 Ti13 142.50(15) . . ?
C61 O16 Ti7 129.1(2) . . ?
C67 O23 Ti13 129.6(3) . . ?
C52 O30 Ti10 133.3(3) . . ?
C40 O11 Ti4 136.0(2) . . ?
C64 O18 Ti5 137.4(3) . . ?
C55 O12 Ti4 135.9(3) . . ?
C37 O7 Ti2 135.1(2) . . ?
C79 O34 Ti6 129.0(3) . . ?
C40 O10 Ti2 133.1(2) . . ?
C43 O8 Ti2 134.7(2) . . ?
C73 O01L Ti10 137.4(3) . . ?
C84 O36 Ti13 147.5(4) . . ?
C89 O36 Ti13 136.7(10) . . ?
C49 O15 Ti9 138.5(2) . . ?
C52 O31 Ti8 136.2(3) . . ?
C55 O13 Ti7 139.7(2) . . ?
C81 O27 Ti13 131.5(3) . . ?
C70 O24 Ti11 125.7(3) . . ?
C46 O33 Ti3 141.9(3) . . ?
C70 O25 Ti12 124.9(3) . . ?
C81 O26 Ti12 131.4(3) . . ?
C43 O9 Ti4 137.5(3) . . ?
C64 O19 Ti11 128.7(3) . . ?
C67 O22 Ti11 130.2(3) . . ?
C73 O48 Ti12 135.9(3) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.9(3) . . ?
C12 C11 H11 118.6 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
O1 C9 C8 118.4(3) . . ?
O1 C9 C10 121.2(3) . . ?
C8 C9 C10 120.5(3) . . ?
O4 C34 O5 124.2(3) . . ?
O4 C34 C35 118.1(3) . . ?
O5 C34 C35 117.7(3) . . ?
C8 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C8 122.8(3) . . ?
O3 C2 C3 118.6(3) . . ?
O3 C2 C1 119.7(3) . . ?
C1 C2 C3 121.6(3) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 C7 123.8(3) . . ?
C2 C3 C7 118.1(3) . . ?
O11 C40 O10 125.6(3) . . ?
O11 C40 C41 116.3(3) . . ?
O10 C40 C41 118.1(3) . . ?
H14A C14 H14B 107.6 . . ?
C10 C14 H14A 108.7 . . ?
C10 C14 H14B 108.7 . . ?
C16 C14 H14A 108.7 . . ?
C16 C14 H14B 108.7 . . ?
C16 C14 C10 114.2(3) . . ?
O21 C77 O20 125.4(3) . . ?
O21 C77 C76 116.8(3) . . ?
O20 C77 C76 117.8(3) . . ?
C3 C7 H7A 108.2 . . ?
C3 C7 H7B 108.2 . . ?
C3 C7 C8 116.5(3) . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 C33 120.4(3) . . ?
C6 C1 C33 121.3(3) . . ?
C9 C8 C7 119.8(3) . . ?
C13 C8 C9 118.8(3) . . ?
C13 C8 C7 121.2(3) . . ?
C1 C6 H6 118.8 . . ?
C1 C6 C5 122.3(3) . . ?
C5 C6 H6 118.8 . . ?
O14 C49 O15 125.3(3) . . ?
O14 C49 C50 116.7(4) . . ?
O15 C49 C50 118.0(3) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 C14 118.7(3) . . ?
C9 C10 C14 122.9(3) . . ?
C11 C12 C25 122.6(3) . . ?
C13 C12 C11 116.7(3) . . ?
C13 C12 C25 120.7(3) . . ?
O2 C17 C16 118.7(3) . . ?
O2 C17 C18 120.3(3) . . ?
C16 C17 C18 120.9(3) . . ?
O8 C43 C44 118.3(3) . . ?
O9 C43 O8 123.3(3) . . ?
O9 C43 C44 118.5(4) . . ?
O29 C58 C59 117.5(3) . . ?
O28 C58 O29 123.1(3) . . ?
O28 C58 C59 119.3(3) . . ?
C17 C16 C14 120.6(3) . . ?
C15 C16 C14 120.4(3) . . ?
C15 C16 C17 119.0(3) . . ?
C18 C19 H19 118.2 . . ?
C18 C19 C20 123.5(3) . . ?
C20 C19 H19 118.2 . . ?
C1 C33 H33A 109.4 . . ?
C1 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C18 C33 C1 111.1(3) 2_676 . ?
C18 C33 H33A 109.4 2_676 . ?
C18 C33 H33B 109.4 2_676 . ?
C4 C5 C29 119.6(3) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C29 123.1(3) . . ?
C12 C25 C26 109.8(3) . . ?
C28 C25 C12 113.1(3) . . ?
C28 C25 C26 108.0(4) . . ?
C27 C25 C12 109.6(3) . . ?
C27 C25 C26 107.8(4) . . ?
C27 C25 C28 108.4(4) . . ?
O30 C52 C53 119.1(7) . . ?
O30 C52 C95 117.6(8) . . ?
O31 C52 O30 124.3(4) . . ?
O31 C52 C53 116.0(7) . . ?
O31 C52 C95 117.7(8) . . ?
O12 C55 O13 125.2(3) . . ?
O12 C55 C56 118.4(4) . . ?
O13 C55 C56 116.5(4) . . ?
O32 C46 O33 123.6(4) . . ?
O32 C46 C47 118.6(4) . . ?
O33 C46 C47 117.7(4) . . ?
C17 C18 C33 122.5(3) . 2_676 ?
C19 C18 C17 117.7(3) . . ?
C19 C18 C33 119.8(3) . 2_676 ?
O24 C70 O25 124.4(4) . . ?
O24 C70 C71 118.7(5) . . ?
O25 C70 C71 116.9(5) . . ?
O6 C37 O7 124.5(3) . . ?
O6 C37 C38 118.9(3) . . ?
O7 C37 C38 116.5(3) . . ?
O35 C79 C101 117.0(7) . . ?
O35 C79 C80 113.3(7) . . ?
O34 C79 O35 124.7(4) . . ?
O34 C79 C101 116.9(7) . . ?
O34 C79 C80 119.7(7) . . ?
O17 C61 O16 124.7(4) . . ?
O17 C61 C62 118.2(4) . . ?
O16 C61 C62 117.1(3) . . ?
C40 C41 H41A 108.2 . . ?
C40 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C42 C41 C40 116.3(4) . . ?
C42 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
O01L C73 O48 123.5(4) . . ?
O01L C73 C74 118.3(4) . . ?
O48 C73 C74 118.2(4) . . ?
O23 C67 O22 124.1(4) . . ?
O23 C67 C68 117.6(4) . . ?
O22 C67 C68 118.3(4) . . ?
C16 C15 H15 118.7 . . ?
C16 C15 C20 122.6(3) . . ?
C20 C15 H15 118.7 . . ?
C19 C20 C15 116.2(3) . . ?
C19 C20 C21 120.4(3) . . ?
C15 C20 C21 123.3(3) . . ?
O27 C81 C82 118.0(7) . . ?
O27 C81 C82A 115.8(7) . . ?
O26 C81 O27 124.9(4) . . ?
O26 C81 C82 116.4(7) . . ?
O26 C81 C82A 118.5(7) . . ?
C43 C44 H44A 108.4 . . ?
C43 C44 H44B 108.4 . . ?
C43 C44 C45 115.6(4) . . ?
H44A C44 H44B 107.4 . . ?
C45 C44 H44A 108.4 . . ?
C45 C44 H44B 108.4 . . ?
O18 C64 O19 124.5(4) . . ?
O18 C64 C65 117.7(4) . . ?
O19 C64 C65 117.7(4) . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 115.0(4) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C58 C59 H59A 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 C58 112.5(4) . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C49 C50 C51 109.5(4) . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C5 C29 C31 109.0(3) . . ?
C32 C29 C5 112.6(3) . . ?
C32 C29 C31 108.1(4) . . ?
C32 C29 C30 108.4(4) . . ?
C30 C29 C5 110.2(4) . . ?
C30 C29 C31 108.5(4) . . ?
C24 C21 C20 113.1(4) . . ?
C24 C21 C23 107.2(5) . . ?
C23 C21 C20 107.5(4) . . ?
C22 C21 C20 110.9(4) . . ?
C22 C21 C24 108.7(5) . . ?
C22 C21 C23 109.4(5) . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
C55 C56 C57 113.1(4) . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C73 C74 H74A 108.6 . . ?
C73 C74 H74B 108.6 . . ?
C73 C74 C75 114.7(4) . . ?
H74A C74 H74B 107.6 . . ?
C75 C74 H74A 108.6 . . ?
C75 C74 H74B 108.6 . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
C61 C62 H62C 110.3 . . ?
C61 C62 H62D 110.3 . . ?
C61 C62 C93 107.2(5) . . ?
H62A C62 H62B 107.6 . . ?
H62C C62 H62D 108.5 . . ?
C63 C62 C61 114.3(7) . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C93 C62 H62C 110.3 . . ?
C93 C62 H62D 110.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
C52 C53 C54 115.3(10) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
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 . . ?
C77 C76 H76A 108.2 . . ?
C77 C76 H76B 108.2 . . ?
C77 C76 C78 116.3(4) . . ?
H76A C76 H76B 107.4 . . ?
C78 C76 H76A 108.2 . . ?
C78 C76 H76B 108.2 . . ?
C67 C68 H68C 108.6 . . ?
C67 C68 H68D 108.6 . . ?
C67 C68 H68A 108.7 . . ?
C67 C68 H68B 108.7 . . ?
C67 C68 C69 114.7(7) . . ?
H68C C68 H68D 107.6 . . ?
H68A C68 H68B 107.6 . . ?
C69 C68 H68C 108.6 . . ?
C69 C68 H68D 108.6 . . ?
C94 C68 C67 114.3(5) . . ?
C94 C68 H68A 108.7 . . ?
C94 C68 H68B 108.7 . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C46 114.1(5) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C37 C38 C39 116.2(4) . . ?
C37 C38 H38A 108.2 . . ?
C37 C38 H38B 108.2 . . ?
C39 C38 H38A 108.2 . . ?
C39 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C70 C71 H71C 110.1 . . ?
C70 C71 H71D 110.1 . . ?
C70 C71 H71A 108.6 . . ?
C70 C71 H71B 108.6 . . ?
C70 C71 C72 108.2(7) . . ?
H71C C71 H71D 108.4 . . ?
H71A C71 H71B 107.6 . . ?
C72 C71 H71C 110.1 . . ?
C72 C71 H71D 110.1 . . ?
C113 C71 C70 114.5(6) . . ?
C113 C71 H71A 108.6 . . ?
C113 C71 H71B 108.6 . . ?
C64 C65 H65A 108.1 . . ?
C64 C65 H65B 108.1 . . ?
C66 C65 C64 116.8(5) . . ?
C66 C65 H65A 108.1 . . ?
C66 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O36 C84 C86 109.2(7) . . ?
O36 C84 H84 110.3 . . ?
O36 C84 C85 105.1(7) . . ?
C86 C84 H84 110.3 . . ?
C86 C84 C85 111.6(7) . . ?
C85 C84 H84 110.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C81 C82 H82A 107.1 . . ?
C81 C82 H82B 107.1 . . ?
H82A C82 H82B 106.8 . . ?
C83 C82 C81 120.8(10) . . ?
C83 C82 H82A 107.1 . . ?
C83 C82 H82B 107.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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 . . ?
C79 C101 H10A 110.6 . . ?
C79 C101 H10B 110.6 . . ?
C79 C101 C100 105.9(10) . . ?
H10A C101 H10B 108.7 . . ?
C100 C101 H10A 110.6 . . ?
C100 C101 H10B 110.6 . . ?
N03Z C88 C87 164.8(11) . . ?
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 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C82A C83A H83D 109.5 . . ?
C82A C83A H83E 109.5 . . ?
C82A C83A H83F 109.5 . . ?
C81 C82A C83A 113.3(9) . . ?
C81 C82A H82C 108.9 . . ?
C81 C82A H82D 108.9 . . ?
C83A C82A H82C 108.9 . . ?
C83A C82A H82D 108.9 . . ?
H82C C82A H82D 107.7 . . ?
C71 C113 H11A 109.5 . . ?
C71 C113 H11B 109.5 . . ?
C71 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
O36 C89 C91 109(2) . . ?
O36 C89 C90 110(2) . . ?
O36 C89 H89 109.0 . . ?
C91 C89 H89 109.0 . . ?
C90 C89 C91 110.7(10) . . ?
C90 C89 H89 109.0 . . ?
C62 C93 H93A 109.5 . . ?
C62 C93 H93B 109.5 . . ?
C62 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C68 C94 H94A 109.5 . . ?
C68 C94 H94B 109.5 . . ?
C68 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
N95 C97 C96 166.0(19) . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
C52 C95 C98 110.0(11) . . ?
C52 C95 H95A 109.7 . . ?
C52 C95 H95B 109.7 . . ?
C98 C95 H95A 109.7 . . ?
C98 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
C101 C100 H10C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C80 C92 H92A 109.5 . . ?
C80 C92 H92B 109.5 . . ?
C80 C92 H92C 109.5 . . ?
C79 C80 H80A 108.8 . . ?
C79 C80 H80B 108.8 . . ?
C92 C80 C79 113.6(11) . . ?
C92 C80 H80A 108.8 . . ?
C92 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?

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
Ti14 Ti1 O38 Ti5 173.9(2) 2_676 . . . ?
Ti14 O2 C17 C16 -87.6(3) 2_676 . . . ?
Ti14 O2 C17 C18 88.6(3) 2_676 . . . ?
Ti14 O1 C9 C8 112.1(4) 2_676 . . . ?
Ti14 O1 C9 C10 -69.2(5) 2_676 . . . ?
Ti14 O6 C37 O7 16.0(6) 2_676 . . . ?
Ti14 O6 C37 C38 -164.0(3) 2_676 . . . ?
Ti14 O3 C2 C3 -110.6(7) . . . . ?
Ti14 O3 C2 C1 68.9(8) . . . . ?
Ti14 O4 C34 O5 8.1(5) . . . . ?
Ti14 O4 C34 C35 -170.7(3) . . . . ?
Ti1 Ti14 O3 C2 -101.4(7) 2_676 . . . ?
Ti1 Ti2 O41 Ti3 66.00(10) . . . . ?
Ti1 Ti3 O41 Ti2 -66.21(10) . . . . ?
Ti1 Ti3 O39 Ti6 153.8(2) . . . . ?
Ti1 O2 C17 C16 103.3(3) . . . . ?
Ti1 O2 C17 C18 -80.5(4) . . . . ?
Ti1 O5 C34 O4 -22.3(5) 2_676 . . . ?
Ti1 O5 C34 C35 156.5(3) 2_676 . . . ?
Ti1 O20 C77 O21 -14.5(6) . . . . ?
Ti1 O20 C77 C76 164.9(3) . . . . ?
Ti5 Ti7 O44 Ti13 -59.4(3) . . . . ?
Ti5 O17 C61 O16 -0.2(6) . . . . ?
Ti5 O17 C61 C62 177.5(3) . . . . ?
Ti5 O18 C64 O19 29.4(7) . . . . ?
Ti5 O18 C64 C65 -147.9(4) . . . . ?
Ti6 Ti3 O41 Ti2 -81.63(16) . . . . ?
Ti6 Ti3 O39 Ti1 -153.8(2) . . . . ?
Ti6 O21 C77 O20 9.1(7) . . . . ?
Ti6 O21 C77 C76 -170.3(3) . . . . ?
Ti6 O34 C79 O35 -13.2(8) . . . . ?
Ti6 O34 C79 C101 -178.7(7) . . . . ?
Ti6 O34 C79 C80 148.0(8) . . . . ?
Ti7 Ti5 O42 Ti4 -163.0(2) . . . . ?
Ti7 Ti5 O00X Ti6 144.4(3) . . . . ?
Ti7 Ti5 O38 Ti1 -125.3(2) . . . . ?
Ti7 O16 C61 O17 6.0(6) . . . . ?
Ti7 O16 C61 C62 -171.8(3) . . . . ?
Ti7 O13 C55 O12 -18.9(7) . . . . ?
Ti7 O13 C55 C56 160.7(3) . . . . ?
Ti2 Ti1 O38 Ti5 107.8(2) . . . . ?
Ti2 Ti3 O39 Ti1 -8.39(14) . . . . ?
Ti2 Ti3 O39 Ti6 145.40(8) . . . . ?
Ti2 O7 C37 O6 15.6(6) . . . . ?
Ti2 O7 C37 C38 -164.4(3) . . . . ?
Ti2 O10 C40 O11 12.5(6) . . . . ?
Ti2 O10 C40 C41 -167.4(3) . . . . ?
Ti2 O8 C43 O9 -14.1(6) . . . . ?
Ti2 O8 C43 C44 166.3(3) . . . . ?
Ti10 Ti9 O00W Ti13 65.4(3) . . . . ?
Ti10 O28 C58 O29 24.3(6) . . . . ?
Ti10 O28 C58 C59 -155.4(3) . . . . ?
Ti10 O30 C52 O31 2.0(7) . . . . ?
Ti10 O30 C52 C53 -168.9(5) . . . . ?
Ti10 O30 C52 C95 174.5(6) . . . . ?
Ti10 O01L C73 O48 -21.3(6) . . . . ?
Ti10 O01L C73 C74 160.0(3) . . . . ?
Ti9 Ti10 O45 Ti6 -38.2(3) . . . . ?
Ti9 O29 C58 O28 -30.3(6) . . . . ?
Ti9 O29 C58 C59 149.4(3) . . . . ?
Ti9 O15 C49 O14 -12.3(6) . . . . ?
Ti9 O15 C49 C50 167.6(3) . . . . ?
Ti4 O11 C40 O10 -15.1(6) . . . . ?
Ti4 O11 C40 C41 164.8(3) . . . . ?
Ti4 O12 C55 O13 -0.2(6) . . . . ?
Ti4 O12 C55 C56 -179.8(3) . . . . ?
Ti4 O9 C43 O8 5.4(6) . . . . ?
Ti4 O9 C43 C44 -175.0(3) . . . . ?
Ti8 O14 C49 O15 -19.8(6) . . . . ?
Ti8 O14 C49 C50 160.3(3) . . . . ?
Ti8 O32 C46 O33 -21.6(6) . . . . ?
Ti8 O32 C46 C47 157.1(4) . . . . ?
Ti8 O31 C52 O30 4.9(7) . . . . ?
Ti8 O31 C52 C53 176.1(5) . . . . ?
Ti8 O31 C52 C95 -167.6(6) . . . . ?
Ti3 Ti1 O38 Ti5 57.8(3) . . . . ?
Ti3 Ti6 O00X Ti5 -47.5(3) . . . . ?
Ti3 Ti6 O45 Ti10 -50.8(3) . . . . ?
Ti3 O35 C79 O34 13.9(8) . . . . ?
Ti3 O35 C79 C101 179.4(7) . . . . ?
Ti3 O35 C79 C80 -148.4(8) . . . . ?
Ti3 O33 C46 O32 19.2(7) . . . . ?
Ti3 O33 C46 C47 -159.5(4) . . . . ?
Ti11 Ti12 O46 Ti13 169.8(3) . . . . ?
Ti11 O24 C70 O25 7.3(7) . . . . ?
Ti11 O24 C70 C71 -172.2(4) . . . . ?
Ti11 O19 C64 O18 14.2(6) . . . . ?
Ti11 O19 C64 C65 -168.5(4) . . . . ?
Ti11 O22 C67 O23 -43.8(6) . . . . ?
Ti11 O22 C67 C68 135.9(4) . . . . ?
Ti13 O23 C67 O22 -9.8(7) . . . . ?
Ti13 O23 C67 C68 170.5(3) . . . . ?
Ti13 O36 C84 C86 152.0(6) . . . . ?
Ti13 O36 C84 C85 -88.2(9) . . . . ?
Ti13 O36 C89 C91 39(3) . . . . ?
Ti13 O36 C89 C90 160.9(13) . . . . ?
Ti13 O27 C81 O26 16.1(8) . . . . ?
Ti13 O27 C81 C82 -173.8(6) . . . . ?
Ti13 O27 C81 C82A -153.6(8) . . . . ?
Ti12 Ti11 O43 Ti5 -97.70(17) . . . . ?
Ti12 Ti11 O43 Ti7 77.95(16) . . . . ?
Ti12 Ti11 O46 Ti13 -170.4(2) . . . . ?
Ti12 O25 C70 O24 -6.1(7) . . . . ?
Ti12 O25 C70 C71 173.4(4) . . . . ?
Ti12 O26 C81 O27 34.9(7) . . . . ?
Ti12 O26 C81 C82 -135.3(7) . . . . ?
Ti12 O26 C81 C82A -155.7(8) . . . . ?
Ti12 O48 C73 O01L 5.5(6) . . . . ?
Ti12 O48 C73 C74 -175.8(3) . . . . ?
O37 Ti14 O3 C2 -139.6(7) 2_676 . . . ?
O37 Ti1 O38 Ti5 135.3(2) . . . . ?
O37 Ti2 O41 Ti3 89.29(12) . . . . ?
O2 Ti14 O3 C2 -62.9(7) 2_676 . . . ?
O2 Ti1 O38 Ti5 -146.1(2) . . . . ?
O2 C17 C16 C14 1.7(4) . . . . ?
O2 C17 C16 C15 178.9(3) . . . . ?
O2 C17 C18 C19 179.9(3) . . . . ?
O2 C17 C18 C33 -2.7(4) . . . 2_676 ?
O00H Ti6 O00X Ti5 -90.2(3) . . . . ?
O00H Ti6 O45 Ti10 -35.1(3) . . . . ?
O00H Ti8 O00R Ti4 23.4(3) . . . . ?
O00H Ti8 O013 Ti10 -41.21(19) . . . . ?
O00H Ti8 O013 Ti9 128.60(16) . . . . ?
O00H Ti3 O39 Ti1 -144.11(15) . . . . ?
O00H Ti3 O39 Ti6 9.68(10) . . . . ?
O42 Ti5 O00X Ti6 98.1(3) . . . . ?
O42 Ti5 O38 Ti1 -104.7(3) . . . . ?
O42 Ti4 O40 Ti2 -114.86(16) . . . . ?
O42 Ti4 O40 Ti3 93.84(18) . . . . ?
O42 Ti4 O00R Ti8 -102.4(3) . . . . ?
O1 Ti14 O3 C2 28.4(7) 2_676 . . . ?
O1 C9 C8 C13 -179.5(3) . . . . ?
O1 C9 C8 C7 5.1(5) . . . . ?
O1 C9 C10 C11 180.0(3) . . . . ?
O1 C9 C10 C14 0.3(5) . . . . ?
O43 Ti5 O42 Ti7 8.16(9) . . . . ?
O43 Ti5 O42 Ti4 -154.89(19) . . . . ?
O43 Ti5 O00X Ti6 -177.3(3) . . . . ?
O43 Ti5 O38 Ti1 127.0(5) . . . . ?
O43 Ti7 O44 Ti13 -58.9(3) . . . . ?
O43 Ti11 O46 Ti13 -62.42(18) . . . . ?
O43 Ti11 O46 Ti12 108.00(11) . . . . ?
O43 Ti11 O47 Ti12 -103.95(12) . . . . ?
O40 Ti2 O41 Ti3 -4.96(12) . . . . ?
O40 Ti4 O42 Ti5 -4.8(2) . . . . ?
O40 Ti4 O42 Ti7 -163.44(13) . . . . ?
O40 Ti4 O00R Ti8 1.2(3) . . . . ?
O40 Ti3 O41 Ti2 4.80(11) . . . . ?
O40 Ti3 O39 Ti1 -51.21(15) . . . . ?
O40 Ti3 O39 Ti6 102.58(10) . . . . ?
O6 Ti14 O3 C2 128.0(7) 2_676 . . . ?
O6 C37 C38 C39 -21.2(7) . . . . ?
O3 C2 C3 C4 176.6(3) . . . . ?
O3 C2 C3 C7 -0.4(4) . . . . ?
O3 C2 C1 C6 -177.0(3) . . . . ?
O3 C2 C1 C33 1.8(5) . . . . ?
O00O Ti10 O45 Ti6 -78.3(3) . . . . ?
O00O Ti9 O00W Ti13 55.4(3) . . . . ?
O00O Ti12 O46 Ti11 -106.62(11) . . . . ?
O00O Ti12 O46 Ti13 63.14(19) . . . . ?
O00O Ti12 O47 Ti11 103.73(12) . . . . ?
O4 C34 C35 C36 -19.3(7) . . . . ?
O00Q Ti7 O44 Ti13 33.4(3) . . . . ?
O00Q Ti9 O00W Ti13 -45.0(2) . . . . ?
O00R Ti4 O42 Ti5 93.04(18) . . . . ?
O00R Ti4 O42 Ti7 -65.61(15) . . . . ?
O00R Ti4 O40 Ti2 150.37(16) . . . . ?
O00R Ti4 O40 Ti3 -0.94(19) . . . . ?
O00R Ti8 O013 Ti10 -131.96(17) . . . . ?
O00R Ti8 O013 Ti9 37.84(18) . . . . ?
O41 Ti3 O39 Ti1 28.32(17) . . . . ?
O41 Ti3 O39 Ti6 -177.90(10) . . . . ?
O39 Ti1 O38 Ti5 31.0(3) . . . . ?
O39 Ti6 O00X Ti5 -10.7(3) . . . . ?
O39 Ti3 O41 Ti2 -79.29(13) . . . . ?
O21 Ti6 O00X Ti5 74.6(3) . . . . ?
O21 Ti6 O45 Ti10 159.5(2) . . . . ?
O21 C77 C76 C78 170.9(5) . . . . ?
O5 C34 C35 C36 161.7(5) . . . . ?
O00W Ti13 O36 C84 163.1(8) . . . . ?
O00W Ti13 O36 C89 117.5(17) . . . . ?
O00X Ti5 O42 Ti7 101.14(10) . . . . ?
O00X Ti5 O42 Ti4 -61.91(19) . . . . ?
O00X Ti5 O38 Ti1 -9.4(3) . . . . ?
O00X Ti6 O45 Ti10 64.9(3) . . . . ?
O46 Ti11 O43 Ti5 -140.04(18) . . . . ?
O46 Ti11 O43 Ti7 35.61(18) . . . . ?
O46 Ti11 O47 Ti12 -7.86(12) . . . . ?
O46 Ti12 O47 Ti11 7.86(12) . . . . ?
O47 Ti11 O43 Ti5 -57.24(19) . . . . ?
O47 Ti11 O43 Ti7 118.41(16) . . . . ?
O47 Ti11 O46 Ti13 -163.00(19) . . . . ?
O47 Ti11 O46 Ti12 7.42(11) . . . . ?
O47 Ti12 O46 Ti11 -7.56(11) . . . . ?
O47 Ti12 O46 Ti13 162.2(2) . . . . ?
O45 Ti6 O00X Ti5 173.2(3) . . . . ?
O38 Ti5 O42 Ti7 -163.91(9) . . . . ?
O38 Ti5 O42 Ti4 33.0(2) . . . . ?
O38 Ti5 O00X Ti6 -4.2(3) . . . . ?
O35 Ti3 O41 Ti2 -170.10(13) . . . . ?
O35 Ti3 O39 Ti1 126.01(16) . . . . ?
O35 Ti3 O39 Ti6 -80.20(12) . . . . ?
O35 C79 C101 C100 145.1(8) . . . . ?
O35 C79 C80 C92 119.1(11) . . . . ?
O013 Ti10 O45 Ti6 2.6(3) . . . . ?
O013 Ti8 O00R Ti4 122.8(3) . . . . ?
O29 Ti9 O00W Ti13 143.8(2) . . . . ?
O29 C58 C59 C60 -144.3(4) . . . . ?
O20 Ti1 O38 Ti5 -58.5(3) . . . . ?
O20 C77 C76 C78 -8.5(7) . . . . ?
O14 Ti8 O00R Ti4 -151.6(3) . . . . ?
O14 Ti8 O013 Ti10 138.43(18) . . . . ?
O14 Ti8 O013 Ti9 -51.76(17) . . . . ?
O14 C49 C50 C51 -59.6(5) . . . . ?
O32 Ti8 O00R Ti4 -72.9(3) . . . . ?
O32 Ti8 O013 Ti10 93.7(3) . . . . ?
O32 Ti8 O013 Ti9 -96.5(3) . . . . ?
O32 C46 C47 C48 -153.0(6) . . . . ?
O17 Ti5 O42 Ti7 -74.92(10) . . . . ?
O17 Ti5 O42 Ti4 122.03(18) . . . . ?
O17 Ti5 O38 Ti1 168.3(3) . . . . ?
O17 C61 C62 C63 -73.0(9) . . . . ?
O17 C61 C62 C93 -96.6(6) . . . . ?
O28 Ti10 O45 Ti6 150.0(3) . . . . ?
O28 C58 C59 C60 35.4(6) . . . . ?
O44 Ti13 O36 C84 -104.1(8) . . . . ?
O44 Ti13 O36 C89 -149.6(17) . . . . ?
O16 Ti7 O44 Ti13 -148.1(2) . . . . ?
O16 C61 C62 C63 104.9(9) . . . . ?
O16 C61 C62 C93 81.3(6) . . . . ?
O23 Ti13 O36 C84 -15.6(8) . . . . ?
O23 Ti13 O36 C89 -61.2(17) . . . . ?
O23 C67 C68 C69 142.2(8) . . . . ?
O23 C67 C68 C94 166.8(6) . . . . ?
O30 Ti10 O45 Ti6 94.5(3) . . . . ?
O30 C52 C53 C54 -152.6(8) . . . . ?
O30 C52 C95 C98 -124.9(11) . . . . ?
O11 Ti4 O40 Ti2 57.50(17) . . . . ?
O11 Ti4 O40 Ti3 -93.81(18) . . . . ?
O11 Ti4 O00R Ti8 84.9(3) . . . . ?
O11 C40 C41 C42 179.1(5) . . . . ?
O18 Ti5 O42 Ti7 -32.7(5) . . . . ?
O18 Ti5 O42 Ti4 164.2(4) . . . . ?
O18 Ti5 O00X Ti6 -90.7(3) . . . . ?
O18 Ti5 O38 Ti1 84.5(3) . . . . ?
O18 C64 C65 C66 -34.5(8) . . . . ?
O12 Ti4 O42 Ti5 -178.35(18) . . . . ?
O12 Ti4 O42 Ti7 23.01(16) . . . . ?
O12 Ti4 O40 Ti2 45.6(4) . . . . ?
O12 Ti4 O40 Ti3 -105.7(3) . . . . ?
O12 Ti4 O00R Ti8 162.3(3) . . . . ?
O12 C55 C56 C57 131.5(5) . . . . ?
O7 Ti2 O41 Ti3 -176.78(12) . . . . ?
O7 C37 C38 C39 158.9(4) . . . . ?
O34 Ti6 O45 Ti10 -120.2(3) . . . . ?
O34 C79 C101 C100 -48.3(11) . . . . ?
O34 C79 C80 C92 -44.1(15) . . . . ?
O10 Ti2 O41 Ti3 -89.62(13) . . . . ?
O10 C40 C41 C42 -1.0(6) . . . . ?
O8 C43 C44 C45 172.4(5) . . . . ?
O01L Ti10 O45 Ti6 -169.6(3) . . . . ?
O01L C73 C74 C75 -7.8(5) . . . . ?
O15 Ti9 O00W Ti13 -133.0(2) . . . . ?
O15 C49 C50 C51 120.5(4) . . . . ?
O31 Ti8 O013 Ti10 47.65(18) . . . . ?
O31 Ti8 O013 Ti9 -142.55(17) . . . . ?
O31 C52 C53 C54 35.7(11) . . . . ?
O31 C52 C95 C98 48.1(14) . . . . ?
O13 Ti7 O44 Ti13 125.8(3) . . . . ?
O13 C55 C56 C57 -48.1(6) . . . . ?
O27 Ti13 O36 C84 74.0(8) . . . . ?
O27 Ti13 O36 C89 28.5(17) . . . . ?
O27 C81 C82 C83 -129.3(13) . . . . ?
O27 C81 C82A C83A -158.5(11) . . . . ?
O24 Ti11 O46 Ti13 108.92(18) . . . . ?
O24 Ti11 O46 Ti12 -80.66(12) . . . . ?
O24 Ti11 O47 Ti12 78.98(13) . . . . ?
O24 C70 C71 C72 -34.3(11) . . . . ?
O24 C70 C71 C113 13.2(10) . . . . ?
O33 Ti3 O41 Ti2 101.98(14) . . . . ?
O33 C46 C47 C48 25.7(8) . . . . ?
O25 Ti12 O46 Ti11 82.82(12) . . . . ?
O25 Ti12 O46 Ti13 -107.42(19) . . . . ?
O25 Ti12 O47 Ti11 -79.92(13) . . . . ?
O25 C70 C71 C72 146.2(9) . . . . ?
O25 C70 C71 C113 -166.3(7) . . . . ?
O26 Ti12 O46 Ti11 164.53(12) . . . . ?
O26 Ti12 O46 Ti13 -25.71(19) . . . . ?
O26 Ti12 O47 Ti11 -32.8(6) . . . . ?
O26 C81 C82 C83 41.7(17) . . . . ?
O26 C81 C82A C83A 31.1(17) . . . . ?
O9 Ti4 O42 Ti5 -97.09(19) . . . . ?
O9 Ti4 O42 Ti7 104.26(15) . . . . ?
O9 Ti4 O40 Ti2 -28.99(18) . . . . ?
O9 Ti4 O40 Ti3 179.71(18) . . . . ?
O9 Ti4 O00R Ti8 177.5(5) . . . . ?
O9 C43 C44 C45 -7.3(7) . . . . ?
O19 Ti11 O43 Ti5 41.18(19) . . . . ?
O19 Ti11 O43 Ti7 -143.17(17) . . . . ?
O19 Ti11 O47 Ti12 162.95(12) . . . . ?
O19 C64 C65 C66 148.0(5) . . . . ?
O22 Ti11 O43 Ti5 130.93(18) . . . . ?
O22 Ti11 O43 Ti7 -53.42(17) . . . . ?
O22 Ti11 O46 Ti13 29.57(18) . . . . ?
O22 Ti11 O46 Ti12 -160.01(12) . . . . ?
O22 Ti11 O47 Ti12 44.8(5) . . . . ?
O22 C67 C68 C69 -37.6(10) . . . . ?
O22 C67 C68 C94 -12.9(8) . . . . ?
O48 Ti12 O46 Ti11 109.8(7) . . . . ?
O48 Ti12 O46 Ti13 -80.4(7) . . . . ?
O48 Ti12 O47 Ti11 -162.88(12) . . . . ?
O48 C73 C74 C75 173.5(4) . . . . ?
C11 C12 C25 C26 -119.3(4) . . . . ?
C11 C12 C25 C28 1.4(6) . . . . ?
C11 C12 C25 C27 122.4(4) . . . . ?
C4 C3 C7 C8 25.8(5) . . . . ?
C4 C5 C29 C32 -175.4(4) . . . . ?
C4 C5 C29 C31 64.7(5) . . . . ?
C4 C5 C29 C30 -54.3(5) . . . . ?
C13 C12 C25 C26 60.7(5) . . . . ?
C13 C12 C25 C28 -178.7(4) . . . . ?
C13 C12 C25 C27 -57.6(5) . . . . ?
C2 C3 C7 C8 -157.4(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C1 C33 C18 -77.5(4) . . . 2_676 ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C4 C5 C29 -176.8(3) . . . . ?
C3 C2 C1 C6 2.5(5) . . . . ?
C3 C2 C1 C33 -178.8(3) . . . . ?
C3 C7 C8 C9 -136.5(3) . . . . ?
C3 C7 C8 C13 48.1(5) . . . . ?
C14 C16 C15 C20 177.8(3) . . . . ?
C1 C2 C3 C4 -2.9(5) . . . . ?
C1 C2 C3 C7 -179.8(3) . . . . ?
C1 C6 C5 C4 -1.4(5) . . . . ?
C1 C6 C5 C29 176.3(4) . . . . ?
C8 C9 C10 C11 -1.4(5) . . . . ?
C8 C9 C10 C14 179.0(3) . . . . ?
C8 C13 C12 C11 -1.4(5) . . . . ?
C8 C13 C12 C25 178.6(3) . . . . ?
C6 C1 C33 C18 101.2(4) . . . 2_676 ?
C6 C5 C29 C32 6.9(6) . . . . ?
C6 C5 C29 C31 -113.0(4) . . . . ?
C6 C5 C29 C30 128.0(4) . . . . ?
C10 C11 C12 C13 1.9(5) . . . . ?
C10 C11 C12 C25 -178.1(4) . . . . ?
C10 C9 C8 C13 1.9(5) . . . . ?
C10 C9 C8 C7 -173.6(3) . . . . ?
C10 C14 C16 C17 99.2(4) . . . . ?
C10 C14 C16 C15 -78.0(4) . . . . ?
C12 C11 C10 C9 -0.6(5) . . . . ?
C12 C11 C10 C14 179.1(3) . . . . ?
C12 C13 C8 C9 -0.4(5) . . . . ?
C12 C13 C8 C7 175.0(3) . . . . ?
C17 C16 C15 C20 0.5(5) . . . . ?
C16 C14 C10 C11 127.8(3) . . . . ?
C16 C14 C10 C9 -52.6(4) . . . . ?
C16 C17 C18 C19 -4.0(5) . . . . ?
C16 C17 C18 C33 173.4(3) . . . 2_676 ?
C16 C15 C20 C19 -2.3(5) . . . . ?
C16 C15 C20 C21 176.2(3) . . . . ?
C19 C20 C21 C24 -168.8(4) . . . . ?
C19 C20 C21 C23 73.2(5) . . . . ?
C19 C20 C21 C22 -46.3(6) . . . . ?
C33 C1 C6 C5 -179.0(3) . . . . ?
C5 C4 C3 C2 1.1(5) . . . . ?
C5 C4 C3 C7 177.9(3) . . . . ?
C18 C17 C16 C14 -174.5(3) . . . . ?
C18 C17 C16 C15 2.7(5) . . . . ?
C18 C19 C20 C15 1.0(5) . . . . ?
C18 C19 C20 C21 -177.6(3) . . . . ?
C15 C20 C21 C24 12.8(6) . . . . ?
C15 C20 C21 C23 -105.3(5) . . . . ?
C15 C20 C21 C22 135.2(5) . . . . ?
C20 C19 C18 C17 2.1(5) . . . . ?
C20 C19 C18 C33 -175.4(3) . . . 2_676 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 326.4 21.1 ?
2 0.000 0.500 0.500 118.1 0.0 ?
3 0.000 0.500 0.000 12.0 0.0 ?
4 0.147 0.665 0.735 11.2 0.0 ?
5 0.199 0.807 0.414 9.8 0.0 ?
6 0.801 0.193 0.586 9.8 0.0 ?
7 0.853 0.335 0.265 11.2 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'
