# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1-41-7_auto
_database_code_depnum_ccdc_archive 'CCDC 2403473'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C94 H92 In4 O66 Ti12, 4(C H4 O)'
_chemical_formula_sum            'C98 H104 In4 O70 Ti12'
_chemical_formula_weight         3435.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N In Bi Ti'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   19.7706(2)
_cell_length_b                   19.7706(2)
_cell_length_c                   15.9534(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6235.81(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16612
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      59.1370
_cell_measurement_theta_min      2.7300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.209
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     79.00 147.00   0.50    0.79    --   75.35 125.00 -30.00  136
  2  ω    -23.00  73.00   0.50    0.20    --   -1.41  57.00-180.00  192
  3  ω    -23.00  32.00   0.50    0.20    --   -1.41  57.00 -30.00  110
  4  ω     52.00 155.00   0.50    0.79    --   75.35  32.00 128.00  206
  5  ω    -23.00  76.00   0.50    0.20    --   -1.41  38.00  90.00  198
  6  ω   -107.00  -4.00   0.50    0.79    --  -78.17  77.00 -30.00  206
  7  ω     -8.00  37.00   0.50    0.20    --   -1.41 -99.00 -30.00   90
  8  ω   -150.00 -79.00   0.50    0.79    --  -78.17-125.00 109.00  142
  9  ω   -150.00 -79.00   0.50    0.79    --  -78.17-125.00  60.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0573655000
_diffrn_orient_matrix_UB_12      0.0313983000
_diffrn_orient_matrix_UB_13      -0.0223703000
_diffrn_orient_matrix_UB_21      -0.0357879000
_diffrn_orient_matrix_UB_22      0.0535623000
_diffrn_orient_matrix_UB_23      -0.0256956000
_diffrn_orient_matrix_UB_31      0.0047770000
_diffrn_orient_matrix_UB_32      0.0272234000
_diffrn_orient_matrix_UB_33      0.0765842000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5910
_reflns_number_total             6661
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.589
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.500(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.031
_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)+(0.0717P)²+2.5947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.500(12)
 0.500(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O11B-H11B
 0.87 with sigma of 0.01
 O11B-C25
 1.45 with sigma of 0.01
 In1-H11B
 2.771722 with sigma of 0.02
 C25-H11B
 2.004918 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O11B \\sim C25: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O17 \\sim C23: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O11B \\sim C25 \\sim O11A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
5. Rigid body (RIGU) restrains
 In1, O11B, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O17, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O11B, C25, In1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O11A, In1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: O11B(0.5) H11B(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
 O11A(0.5) H11A(0.5) H11C(0.5)
 Fixed X: O11B(0.574509)
 Fixed Z: O11B(0.577649)
7.a Riding coordinates:
 O17(H17A)
7.b Rotating group:
 O2(H2A,H2B), O11A(H11A,H11C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C21(H21)
7.d Idealised Me refined as rotating group:
 C2(H2C,H2D,H2E), C9(H9A,H9B,H9C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.53724(2) 0.22976(2) 0.61490(3) 0.02569(13) Uani 1 1 d D . . . .
Ti1 Ti 0.58264(6) 0.60111(6) 0.61510(8) 0.0226(2) Uani 1 1 d . . . . .
Ti2 Ti 0.51453(6) 0.41058(7) 0.76574(7) 0.0242(3) Uani 1 1 d . . . . .
Ti3 Ti 0.60724(6) 0.42746(6) 0.61086(8) 0.0238(2) Uani 1 1 d . . . . .
O1 O 0.6147(2) 0.5183(3) 0.6306(3) 0.0254(10) Uani 1 1 d . . . . .
O2 O 0.5368(3) 0.2509(3) 0.4785(3) 0.0283(11) Uani 1 1 d . . . . .
H2A H 0.496639 0.266340 0.463026 0.042 Uiso 1 1 d R U . . .
H2B H 0.566626 0.278492 0.453167 0.042 Uiso 1 1 d R U . . .
O3 O 0.5166(3) 0.3758(2) 0.8742(3) 0.0271(11) Uani 1 1 d . . . . .
O4 O 0.5322(3) 0.3017(2) 0.7379(3) 0.0269(11) Uani 1 1 d . . . . .
O5 O 0.500000 0.500000 0.7890(4) 0.0262(14) Uani 1 2 d S T P . .
O6 O 0.7063(2) 0.4209(2) 0.6038(3) 0.0282(10) Uani 1 1 d . . . . .
O7 O 0.6745(2) 0.6358(2) 0.6014(3) 0.0269(10) Uani 1 1 d . . . . .
O8 O 0.5642(3) 0.8143(3) 0.5856(3) 0.0334(12) Uani 1 1 d . . . . .
O9 O 0.5198(3) 0.1927(3) 0.7451(3) 0.0303(12) Uani 1 1 d . . . . .
O10 O 0.4198(3) 0.3837(2) 0.7430(3) 0.0256(10) Uani 1 1 d . . . . .
O11B O 0.574509 0.1268(11) 0.577649 0.0399(18) Uani 0.5 1 d D U P A 2
H11B H 0.596(5) 0.103(2) 0.615(4) 0.060 Uiso 0.5 1 d D U P B 2
O12 O 0.5131(2) 0.4120(3) 0.6434(3) 0.0244(10) Uani 1 1 d . . . . .
O13 O 0.6444(3) 0.2232(3) 0.6472(3) 0.0328(11) Uani 1 1 d . . . . .
O14 O 0.5603(2) 0.7056(2) 0.6056(3) 0.0251(10) Uani 1 1 d . . . . .
O15 O 0.6157(2) 0.3221(2) 0.6003(3) 0.0260(10) Uani 1 1 d . . . . .
O16 O 0.6111(3) 0.4129(3) 0.7413(3) 0.0267(10) Uani 1 1 d . . . . .
O18 O 0.5907(3) 0.4358(3) 0.4998(3) 0.0301(11) Uani 1 1 d . . . . .
C1 C 0.7307(4) 0.3072(4) 0.6482(4) 0.0275(14) Uani 1 1 d . . . . .
C2 C 0.6622(4) 0.3995(6) 0.8001(5) 0.049(3) Uani 1 1 d . . . . .
H2C H 0.650344 0.420404 0.853849 0.073 Uiso 1 1 calc R U . . .
H2D H 0.705116 0.418262 0.780037 0.073 Uiso 1 1 calc R U . . .
H2E H 0.666736 0.350522 0.807481 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8422(4) 0.2806(5) 0.6979(5) 0.0411(19) Uani 1 1 d . . . . .
H3 H 0.873371 0.249147 0.721090 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5227(4) 0.2479(4) 0.7817(4) 0.0275(15) Uani 1 1 d . . . . .
C5 C 0.7489(4) 0.3743(4) 0.6322(4) 0.0280(15) Uani 1 1 d . . . . .
C6 C 0.8174(4) 0.3928(4) 0.6474(5) 0.0344(17) Uani 1 1 d . . . . .
H6 H 0.832086 0.437419 0.635118 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5141(4) 0.1943(4) 0.9214(5) 0.0374(19) Uani 1 1 d . . . . .
H7 H 0.514774 0.151672 0.894064 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7696(4) 0.8143(4) 0.5318(4) 0.0312(16) Uani 1 1 d . . . . .
H8 H 0.792090 0.854552 0.514952 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3660(4) 0.4043(4) 0.7958(5) 0.0344(17) Uani 1 1 d . . . . .
H9A H 0.366523 0.453659 0.801418 0.052 Uiso 1 1 calc R U . . .
H9B H 0.371459 0.383537 0.851154 0.052 Uiso 1 1 calc R U . . .
H9C H 0.322883 0.389961 0.771309 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5126(4) 0.3184(4) 1.0025(5) 0.0327(16) Uani 1 1 d . . . . .
H10 H 0.512661 0.360642 1.030873 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7775(4) 0.2622(4) 0.6822(4) 0.0338(16) Uani 1 1 d . . . . .
H11 H 0.763630 0.217282 0.694608 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5112(4) 0.1974(4) 1.0077(5) 0.0366(18) Uani 1 1 d . . . . .
H12 H 0.509847 0.156802 1.039606 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5103(4) 0.2588(4) 1.0477(5) 0.0355(19) Uani 1 1 d . . . . .
H13 H 0.507933 0.260457 1.107170 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6620(4) 0.2830(4) 0.6317(4) 0.0267(15) Uani 1 1 d . . . . .
C15 C 0.5151(4) 0.3165(4) 0.9142(4) 0.0296(16) Uani 1 1 d . . . . .
C16 C 0.7041(4) 0.6947(4) 0.5805(4) 0.0275(15) Uani 1 1 d . . . . .
C17 C 0.7738(4) 0.6960(4) 0.5642(4) 0.0302(15) Uani 1 1 d . . . . .
H17 H 0.799607 0.655793 0.570615 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8055(4) 0.7544(4) 0.5391(5) 0.0335(17) Uani 1 1 d . . . . .
H18 H 0.852428 0.753675 0.526523 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7015(4) 0.8154(4) 0.5490(4) 0.0308(16) Uani 1 1 d . . . . .
H19 H 0.676863 0.856383 0.543967 0.037 Uiso 1 1 calc R U . . .
C20 C 0.5162(4) 0.2541(4) 0.8739(4) 0.0267(14) Uani 1 1 d . . . . .
C21 C 0.8624(4) 0.3469(5) 0.6795(5) 0.0383(19) Uani 1 1 d . . . . .
H21 H 0.907857 0.360176 0.689457 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5962(4) 0.7594(4) 0.5897(4) 0.0273(15) Uani 1 1 d . . . . .
C24 C 0.6682(4) 0.7557(4) 0.5742(4) 0.0251(14) Uani 1 1 d . . . . .
C25 C 0.5330(8) 0.0889(8) 0.5178(10) 0.0425(19) Uani 0.5 1 d D U P A 2
H25A H 0.561769 0.071725 0.472518 0.064 Uiso 0.5 1 calc R U P A 2
H25B H 0.498282 0.118753 0.494333 0.064 Uiso 0.5 1 calc R U P A 2
H25C H 0.511288 0.050876 0.546554 0.064 Uiso 0.5 1 calc R U P A 2
O17 O 0.8679(6) 0.5546(5) 0.8071(5) 0.103(3) Uani 1 1 d . U . . .
H17A H 0.844029 0.523472 0.827503 0.154 Uiso 1 1 d R U . . .
C23 C 0.8367(9) 0.5798(7) 0.7355(8) 0.094(4) Uani 1 1 d . U . . .
H23A H 0.819817 0.625556 0.746678 0.141 Uiso 1 1 calc R U . . .
H23B H 0.798912 0.550410 0.719860 0.141 Uiso 1 1 calc R U . . .
H23C H 0.869562 0.581406 0.689505 0.141 Uiso 1 1 calc R U . . .
O11A O 0.5579(7) 0.1274(12) 0.5806(8) 0.0394(17) Uani 0.5 1 d . U P A 1
H11A H 0.563553 0.102349 0.626066 0.059 Uiso 0.5 1 d R U P A 1
H11C H 0.597353 0.124661 0.554758 0.059 Uiso 0.5 1 d R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.217(5) . ?
In1 O8 2.236(5) 2_665 ?
In1 O9 2.230(5) . ?
In1 O11B 2.24(2) . ?
In1 O13 2.185(5) . ?
In1 O14 2.318(5) 2_665 ?
In1 O15 2.407(5) . ?
In1 O11A 2.14(2) . ?
Ti1 Ti2 3.0853(17) 2_665 ?
Ti1 O1 1.773(5) . ?
Ti1 O7 1.953(5) . ?
Ti1 O10 2.063(5) 2_665 ?
Ti1 O12 1.963(5) 2_665 ?
Ti1 O14 2.118(5) . ?
Ti1 O18 1.879(5) 4_656 ?
Ti2 O3 1.863(5) . ?
Ti2 O4 2.226(5) . ?
Ti2 O5 1.8291(18) . ?
Ti2 O10 1.981(5) . ?
Ti2 O12 1.953(4) . ?
Ti2 O16 1.949(5) . ?
Ti3 O1 1.829(5) . ?
Ti3 O6 1.965(5) . ?
Ti3 O12 1.956(5) . ?
Ti3 O15 2.097(5) . ?
Ti3 O16 2.102(5) . ?
Ti3 O18 1.810(5) . ?
O2 H2A 0.8854 . ?
O2 H2B 0.8985 . ?
O3 C15 1.334(9) . ?
O4 C4 1.286(9) . ?
O6 C5 1.328(9) . ?
O7 C16 1.346(8) . ?
O8 C22 1.257(9) . ?
O9 C4 1.239(9) . ?
O10 C9 1.415(8) . ?
O11B H11B 0.872(14) . ?
O11B C25 1.465(12) . ?
O13 C14 1.256(9) . ?
O14 C22 1.302(8) . ?
O15 C14 1.299(9) . ?
O16 C2 1.404(9) . ?
C1 C5 1.398(10) . ?
C1 C11 1.393(10) . ?
C1 C14 1.464(10) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C3 H3 0.9500 . ?
C3 C11 1.353(12) . ?
C3 C21 1.401(12) . ?
C4 C20 1.481(10) . ?
C5 C6 1.424(10) . ?
C6 H6 0.9500 . ?
C6 C21 1.370(11) . ?
C7 H7 0.9500 . ?
C7 C12 1.379(11) . ?
C7 C20 1.406(10) . ?
C8 H8 0.9500 . ?
C8 C18 1.385(11) . ?
C8 C19 1.375(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C13 1.382(11) . ?
C10 C15 1.410(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.373(12) . ?
C13 H13 0.9500 . ?
C15 C20 1.391(10) . ?
C16 C17 1.402(10) . ?
C16 C24 1.404(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C24 1.408(10) . ?
C21 H21 0.9500 . ?
C22 C24 1.448(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O17 H17A 0.8401 . ?
O17 C23 1.390(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O11A H11A 0.8852 . ?
O11A H11C 0.8848 . ?

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
O2 In1 O8 82.2(2) . 2_665 ?
O2 In1 O9 167.52(19) . . ?
O2 In1 O11B 85.0(2) . . ?
O2 In1 O14 80.21(18) . 2_665 ?
O2 In1 O15 76.37(17) . . ?
O8 In1 O11B 83.5(2) 2_665 . ?
O8 In1 O14 56.96(17) 2_665 2_665 ?
O8 In1 O15 148.56(18) 2_665 . ?
O9 In1 O8 85.9(2) . 2_665 ?
O9 In1 O11B 90.0(2) . . ?
O9 In1 O14 96.42(19) . 2_665 ?
O9 In1 O15 116.05(17) . . ?
O11B In1 O14 139.10(17) . 2_665 ?
O11B In1 O15 116.8(3) . . ?
O13 In1 O2 104.3(2) . . ?
O13 In1 O8 153.7(2) . 2_665 ?
O13 In1 O9 84.9(2) . . ?
O13 In1 O11B 71.9(2) . . ?
O13 In1 O14 148.75(18) . 2_665 ?
O13 In1 O15 56.14(18) . . ?
O14 In1 O15 96.43(16) 2_665 . ?
O11A In1 O2 85.9(4) . . ?
O11A In1 O8 75.5(4) . 2_665 ?
O11A In1 O9 87.5(4) . . ?
O11A In1 O13 79.6(4) . . ?
O11A In1 O14 131.7(4) . 2_665 ?
O11A In1 O15 124.8(4) . . ?
O1 Ti1 Ti2 92.58(16) . 2_665 ?
O1 Ti1 O7 90.4(2) . . ?
O1 Ti1 O10 90.3(2) . 2_665 ?
O1 Ti1 O12 101.0(2) . 2_665 ?
O1 Ti1 O14 170.1(2) . . ?
O1 Ti1 O18 96.0(2) . 4_656 ?
O7 Ti1 Ti2 133.83(16) . 2_665 ?
O7 Ti1 O10 94.7(2) . 2_665 ?
O7 Ti1 O12 165.6(2) . 2_665 ?
O7 Ti1 O14 80.99(19) . . ?
O10 Ti1 Ti2 39.29(15) 2_665 2_665 ?
O10 Ti1 O14 85.64(19) 2_665 . ?
O12 Ti1 Ti2 37.89(13) 2_665 2_665 ?
O12 Ti1 O10 76.7(2) 2_665 2_665 ?
O12 Ti1 O14 86.8(2) 2_665 . ?
O14 Ti1 Ti2 89.94(14) . 2_665 ?
O18 Ti1 Ti2 129.07(17) 4_656 2_665 ?
O18 Ti1 O7 96.3(2) 4_656 . ?
O18 Ti1 O10 167.3(2) 4_656 2_665 ?
O18 Ti1 O12 91.3(2) 4_656 2_665 ?
O18 Ti1 O14 89.8(2) 4_656 . ?
O3 Ti2 O4 79.9(2) . . ?
O3 Ti2 O10 95.3(2) . . ?
O3 Ti2 O12 159.1(2) . . ?
O3 Ti2 O16 100.0(2) . . ?
O5 Ti2 O3 99.9(2) . . ?
O5 Ti2 O4 179.8(2) . . ?
O5 Ti2 O10 98.49(16) . . ?
O5 Ti2 O12 100.8(2) . . ?
O5 Ti2 O16 99.86(17) . . ?
O10 Ti2 O4 81.5(2) . . ?
O12 Ti2 O4 79.41(19) . . ?
O12 Ti2 O10 78.89(19) . . ?
O16 Ti2 O4 80.2(2) . . ?
O16 Ti2 O10 153.7(2) . . ?
O16 Ti2 O12 79.26(19) . . ?
O1 Ti3 O6 89.7(2) . . ?
O1 Ti3 O12 100.7(2) . . ?
O1 Ti3 O15 169.4(2) . . ?
O1 Ti3 O16 87.8(2) . . ?
O6 Ti3 O15 81.37(19) . . ?
O6 Ti3 O16 90.7(2) . . ?
O12 Ti3 O6 162.3(2) . . ?
O12 Ti3 O15 86.6(2) . . ?
O12 Ti3 O16 75.56(19) . . ?
O15 Ti3 O16 86.61(19) . . ?
O18 Ti3 O1 95.4(2) . . ?
O18 Ti3 O6 97.4(2) . . ?
O18 Ti3 O12 95.9(2) . . ?
O18 Ti3 O15 91.5(2) . . ?
O18 Ti3 O16 171.3(2) . . ?
Ti1 O1 Ti3 148.7(3) . . ?
In1 O2 H2A 110.0 . . ?
In1 O2 H2B 123.6 . . ?
H2A O2 H2B 104.8 . . ?
C15 O3 Ti2 140.2(5) . . ?
Ti2 O4 In1 137.3(2) . . ?
C4 O4 In1 87.8(4) . . ?
C4 O4 Ti2 131.9(4) . . ?
Ti2 O5 Ti2 156.6(4) 2_665 . ?
C5 O6 Ti3 131.2(5) . . ?
C16 O7 Ti1 137.4(5) . . ?
C22 O8 In1 96.0(5) . 2_665 ?
C4 O9 In1 98.1(4) . . ?
Ti2 O10 Ti1 99.4(2) . 2_665 ?
C9 O10 Ti1 121.9(5) . 2_665 ?
C9 O10 Ti2 121.6(5) . . ?
In1 O11B H11B 118(3) . . ?
C25 O11B In1 116.9(9) . . ?
C25 O11B H11B 116(3) . . ?
Ti2 O12 Ti1 104.0(2) . 2_665 ?
Ti2 O12 Ti3 104.7(2) . . ?
Ti3 O12 Ti1 151.3(2) . 2_665 ?
C14 O13 In1 99.6(5) . . ?
Ti1 O14 In1 134.9(2) . 2_665 ?
C22 O14 In1 90.9(4) . 2_665 ?
C22 O14 Ti1 134.2(5) . . ?
Ti3 O15 In1 134.0(2) . . ?
C14 O15 In1 88.0(4) . . ?
C14 O15 Ti3 128.1(4) . . ?
Ti2 O16 Ti3 99.5(2) . . ?
C2 O16 Ti2 124.5(5) . . ?
C2 O16 Ti3 135.5(5) . . ?
Ti3 O18 Ti1 156.5(3) . 3_566 ?
C5 C1 C14 121.0(6) . . ?
C11 C1 C5 120.5(7) . . ?
C11 C1 C14 118.5(7) . . ?
O16 C2 H2C 109.5 . . ?
O16 C2 H2D 109.5 . . ?
O16 C2 H2E 109.5 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C11 C3 H3 120.6 . . ?
C11 C3 C21 118.8(8) . . ?
C21 C3 H3 120.6 . . ?
O4 C4 In1 63.8(4) . . ?
O4 C4 C20 118.9(7) . . ?
O9 C4 In1 54.8(3) . . ?
O9 C4 O4 118.6(6) . . ?
O9 C4 C20 122.4(7) . . ?
C20 C4 In1 176.9(5) . . ?
O6 C5 C1 123.9(7) . . ?
O6 C5 C6 118.9(7) . . ?
C1 C5 C6 117.2(7) . . ?
C5 C6 H6 119.6 . . ?
C21 C6 C5 120.8(8) . . ?
C21 C6 H6 119.6 . . ?
C12 C7 H7 119.9 . . ?
C12 C7 C20 120.2(8) . . ?
C20 C7 H7 119.9 . . ?
C18 C8 H8 120.1 . . ?
C19 C8 H8 120.1 . . ?
C19 C8 C18 119.8(8) . . ?
O10 C9 H9A 109.5 . . ?
O10 C9 H9B 109.5 . . ?
O10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 H10 120.0 . . ?
C13 C10 C15 120.0(7) . . ?
C15 C10 H10 120.0 . . ?
C1 C11 H11 119.1 . . ?
C3 C11 C1 121.9(8) . . ?
C3 C11 H11 119.1 . . ?
C7 C12 H12 119.9 . . ?
C13 C12 C7 120.2(7) . . ?
C13 C12 H12 119.9 . . ?
C10 C13 H13 119.6 . . ?
C12 C13 C10 120.7(7) . . ?
C12 C13 H13 119.6 . . ?
O13 C14 O15 116.1(7) . . ?
O13 C14 C1 122.0(7) . . ?
O15 C14 C1 121.9(6) . . ?
O3 C15 C10 117.1(7) . . ?
O3 C15 C20 123.8(6) . . ?
C20 C15 C10 119.0(7) . . ?
O7 C16 C17 119.4(7) . . ?
O7 C16 C24 122.8(7) . . ?
C17 C16 C24 117.9(7) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(7) . . ?
C18 C17 H17 119.4 . . ?
C8 C18 H18 119.6 . . ?
C17 C18 C8 120.7(7) . . ?
C17 C18 H18 119.6 . . ?
C8 C19 H19 119.9 . . ?
C8 C19 C24 120.2(7) . . ?
C24 C19 H19 119.9 . . ?
C7 C20 C4 117.9(7) . . ?
C15 C20 C4 122.3(6) . . ?
C15 C20 C7 119.7(6) . . ?
C3 C21 H21 119.6 . . ?
C6 C21 C3 120.9(8) . . ?
C6 C21 H21 119.6 . . ?
O8 C22 In1 56.2(4) . 2_665 ?
O8 C22 O14 116.2(6) . . ?
O8 C22 C24 121.9(7) . . ?
O14 C22 In1 60.0(3) . 2_665 ?
O14 C22 C24 121.9(7) . . ?
C24 C22 In1 177.9(5) . 2_665 ?
C16 C24 C19 120.2(7) . . ?
C16 C24 C22 121.9(7) . . ?
C19 C24 C22 117.8(7) . . ?
O11B C25 H25A 109.5 . . ?
O11B C25 H25B 109.5 . . ?
O11B C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 O17 H17A 109.5 . . ?
O17 C23 H23A 109.5 . . ?
O17 C23 H23B 109.5 . . ?
O17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
In1 O11A H11A 110.2 . . ?
In1 O11A H11C 110.3 . . ?
H11A O11A H11C 103.6 . . ?

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
In1 O4 C4 O9 -1.1(7) . . . . ?
In1 O4 C4 C20 178.3(6) . . . . ?
In1 O8 C22 O14 1.4(6) 2_665 . . . ?
In1 O8 C22 C24 179.0(5) 2_665 . . . ?
In1 O9 C4 O4 1.2(8) . . . . ?
In1 O9 C4 C20 -178.2(6) . . . . ?
In1 O13 C14 O15 -3.8(6) . . . . ?
In1 O13 C14 C1 176.2(5) . . . . ?
In1 O14 C22 O8 -1.3(6) 2_665 . . . ?
In1 O14 C22 C24 -178.9(6) 2_665 . . . ?
In1 O15 C14 O13 3.4(6) . . . . ?
In1 O15 C14 C1 -176.6(6) . . . . ?
Ti1 O7 C16 C17 -169.5(5) . . . . ?
Ti1 O7 C16 C24 10.5(10) . . . . ?
Ti1 O14 C22 In1 178.3(6) . . . 2_665 ?
Ti1 O14 C22 O8 177.0(4) . . . . ?
Ti1 O14 C22 C24 -0.6(10) . . . . ?
Ti2 Ti1 O1 Ti3 86.9(5) 2_665 . . . ?
Ti2 O3 C15 C10 -174.9(6) . . . . ?
Ti2 O3 C15 C20 5.6(12) . . . . ?
Ti2 O4 C4 In1 162.4(6) . . . . ?
Ti2 O4 C4 O9 161.3(5) . . . . ?
Ti2 O4 C4 C20 -19.3(10) . . . . ?
Ti3 O6 C5 C1 24.0(10) . . . . ?
Ti3 O6 C5 C6 -156.1(5) . . . . ?
Ti3 O15 C14 O13 152.2(5) . . . . ?
Ti3 O15 C14 C1 -27.7(9) . . . . ?
O1 Ti3 O18 Ti1 131.7(8) . . . 3_566 ?
O3 Ti2 O5 Ti2 -177.82(17) . . . 2_665 ?
O3 C15 C20 C4 3.0(12) . . . . ?
O3 C15 C20 C7 -179.8(7) . . . . ?
O4 Ti2 O3 C15 -12.5(7) . . . . ?
O4 C4 C20 C7 -172.3(7) . . . . ?
O4 C4 C20 C15 4.9(11) . . . . ?
O5 Ti2 O3 C15 167.5(7) . . . . ?
O6 Ti3 O1 Ti1 142.7(5) . . . . ?
O6 Ti3 O18 Ti1 41.3(8) . . . 3_566 ?
O6 C5 C6 C21 177.6(7) . . . . ?
O7 Ti1 O1 Ti3 -139.2(5) . . . . ?
O7 C16 C17 C18 177.0(6) . . . . ?
O7 C16 C24 C19 -177.6(6) . . . . ?
O7 C16 C24 C22 -0.2(10) . . . . ?
O8 C22 C24 C16 178.6(6) . . . . ?
O8 C22 C24 C19 -3.8(10) . . . . ?
O9 C4 C20 C7 7.0(11) . . . . ?
O9 C4 C20 C15 -175.7(7) . . . . ?
O10 Ti1 O1 Ti3 126.1(5) 2_665 . . . ?
O10 Ti2 O3 C15 67.9(8) . . . . ?
O10 Ti2 O5 Ti2 -80.91(14) . . . 2_665 ?
O12 Ti1 O1 Ti3 49.6(6) 2_665 . . . ?
O12 Ti2 O3 C15 -4.6(12) . . . . ?
O12 Ti2 O5 Ti2 -0.69(14) . . . 2_665 ?
O12 Ti3 O1 Ti1 -51.8(6) . . . . ?
O12 Ti3 O18 Ti1 -126.9(8) . . . 3_566 ?
O14 C22 C24 C16 -3.9(10) . . . . ?
O14 C22 C24 C19 173.6(6) . . . . ?
O15 Ti3 O1 Ti1 175.4(8) . . . . ?
O15 Ti3 O18 Ti1 -40.2(8) . . . 3_566 ?
O16 Ti2 O3 C15 -90.6(8) . . . . ?
O16 Ti2 O5 Ti2 80.13(14) . . . 2_665 ?
O16 Ti3 O1 Ti1 -126.6(5) . . . . ?
O18 Ti1 O1 Ti3 -42.8(6) 4_656 . . . ?
O18 Ti3 O1 Ti1 45.2(6) . . . . ?
C1 C5 C6 C21 -2.5(11) . . . . ?
C5 C1 C11 C3 -2.4(11) . . . . ?
C5 C1 C14 O13 -178.7(6) . . . . ?
C5 C1 C14 O15 1.2(10) . . . . ?
C5 C6 C21 C3 0.2(13) . . . . ?
C7 C12 C13 C10 -0.4(13) . . . . ?
C8 C19 C24 C16 -1.0(10) . . . . ?
C8 C19 C24 C22 -178.6(6) . . . . ?
C10 C15 C20 C4 -176.4(7) . . . . ?
C10 C15 C20 C7 0.7(11) . . . . ?
C11 C1 C5 O6 -176.6(7) . . . . ?
C11 C1 C5 C6 3.5(10) . . . . ?
C11 C1 C14 O13 -0.1(10) . . . . ?
C11 C1 C14 O15 179.9(6) . . . . ?
C11 C3 C21 C6 1.0(13) . . . . ?
C12 C7 C20 C4 177.1(7) . . . . ?
C12 C7 C20 C15 -0.2(12) . . . . ?
C13 C10 C15 O3 179.3(7) . . . . ?
C13 C10 C15 C20 -1.1(11) . . . . ?
C14 C1 C5 O6 2.0(11) . . . . ?
C14 C1 C5 C6 -177.9(6) . . . . ?
C14 C1 C11 C3 179.0(7) . . . . ?
C15 C10 C13 C12 1.0(12) . . . . ?
C16 C17 C18 C8 2.1(11) . . . . ?
C17 C16 C24 C19 2.4(10) . . . . ?
C17 C16 C24 C22 179.9(6) . . . . ?
C18 C8 C19 C24 0.1(11) . . . . ?
C19 C8 C18 C17 -0.7(11) . . . . ?
C20 C7 C12 C13 0.0(13) . . . . ?
C21 C3 C11 C1 0.0(12) . . . . ?
C24 C16 C17 C18 -3.0(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 23.9 0.0 ?
2 0.000 0.500 -0.814 284.4 83.7 ?
3 0.500 0.000 -0.312 284.4 81.3 ?
4 0.500 0.500 0.000 23.9 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.505
_oxdiff_exptl_absorpt_empirical_full_min 0.504
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.500(12)
2 0.500(12)

####################################################################### 
# 
# 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_ti12in4-24_auto
_database_code_depnum_ccdc_archive 'CCDC 2403475'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H88 In4 O66 Ti12, 12(H2 O)'
_chemical_formula_sum            'C92 H112 In4 O78 Ti12'
_chemical_formula_weight         3499.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Ti In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   19.6806(4)
_cell_length_b                   19.6806(4)
_cell_length_c                   15.9007(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6158.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11347
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.0130
_cell_measurement_theta_min      3.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.311
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  40.00   0.50    0.16    --   -0.78 -99.00 -60.00   62
  2  ω     -1.00  38.00   0.50    0.16    --   -0.78 -99.00  90.00   78
  3  ω     10.00  36.00   0.50    0.16    --   -0.78 -99.00 -90.00   52
  4  ω   -135.00-102.00   0.50    0.64    --  -78.47 -99.00-180.00   66
  5  ω   -151.00 -80.00   0.50    0.64    --  -78.47-125.00 150.00  142
  6  ω   -104.00 -59.00   0.50    0.64    --  -78.47 -71.00 103.00   90
  7  ω   -151.00-120.00   0.50    0.64    --  -78.47 -71.00 103.00   62
  8  ω   -112.00 -59.00   0.50    0.64    --  -78.47 -74.00 -17.00  106
  9  ω     83.00 147.00   0.50    0.64    --   76.91 125.00  60.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0185819000
_diffrn_orient_matrix_UB_12      -0.0384236000
_diffrn_orient_matrix_UB_13      0.0656138000
_diffrn_orient_matrix_UB_21      0.0533283000
_diffrn_orient_matrix_UB_22      -0.0408521000
_diffrn_orient_matrix_UB_23      -0.0134078000
_diffrn_orient_matrix_UB_31      0.0379695000
_diffrn_orient_matrix_UB_32      0.0385193000
_diffrn_orient_matrix_UB_33      0.0510848000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4884
_reflns_number_total             6233
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.065
_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)+(0.1378P)²+0.3099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2157
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(3)
 0.48(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O20) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O9, O20, O17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Z: O20(0.211821)
6.a Riding coordinates:
 O9(H9A,H9B), O17(H17A,H17B), O20(H20A,H20B)
6.b Rotating group:
 O2(H2A,H2B), O8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C7(H7), C9(H9), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.45624(5) 0.76919(5) 0.11846(6) 0.0280(3) Uani 1 1 d . . . . .
Ti1 Ti 0.41992(11) 0.39693(12) 0.11572(14) 0.0230(5) Uani 1 1 d . . . . .
Ti2 Ti 0.48249(14) 0.58932(13) 0.26646(13) 0.0261(6) Uani 1 1 d . . . . .
Ti3 Ti 0.39055(12) 0.57055(12) 0.11008(15) 0.0246(5) Uani 1 1 d . . . . .
O1 O 0.4838(5) 0.5883(5) 0.1440(5) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.4250(7) 0.8703(7) 0.0820(9) 0.057(4) Uani 1 1 d . . . . .
H2A H 0.452075 0.886535 0.042014 0.086 Uiso 1 1 d R U . . .
H2B H 0.431102 0.899001 0.124386 0.086 Uiso 1 1 d R U . . .
O3 O 0.4436(6) 0.1834(6) 0.0883(7) 0.037(3) Uani 1 1 d . . . . .
O4 O 0.3865(6) 0.5848(5) 0.2423(6) 0.032(2) Uani 1 1 d . . . . .
O5 O 0.3481(5) 0.7731(6) 0.1523(6) 0.034(2) Uani 1 1 d . . . . .
O6 O 0.5765(5) 0.6184(5) 0.2438(5) 0.027(2) Uani 1 1 d . . . . .
O7 O 0.2909(5) 0.5749(5) 0.1058(6) 0.033(2) Uani 1 1 d . . . . .
O8 O 0.4572(6) 0.7477(5) -0.0183(6) 0.031(2) Uani 1 1 d . . . . .
H8A H 0.497267 0.732090 -0.033530 0.046 Uiso 1 1 d R U . . .
H8B H 0.429242 0.714077 -0.029902 0.046 Uiso 1 1 d R U . . .
O10 O 0.4047(5) 0.5654(5) -0.0018(6) 0.030(2) Uani 1 1 d . . . . .
O11 O 0.3280(5) 0.3590(5) 0.1057(7) 0.030(2) Uani 1 1 d . . . . .
O12 O 0.500000 0.500000 0.2905(8) 0.031(3) Uani 1 2 d S T P . .
O13 O 0.4796(5) 0.6229(5) 0.3768(6) 0.030(2) Uani 1 1 d . . . . .
O14 O 0.3858(5) 0.4801(5) 0.1302(6) 0.028(2) Uani 1 1 d . . . . .
O15 O 0.4633(5) 0.6988(5) 0.2399(6) 0.028(2) Uani 1 1 d . . . . .
O16 O 0.4448(5) 0.2911(5) 0.1086(6) 0.028(2) Uani 1 1 d . . . . .
O18 O 0.4733(6) 0.8078(6) 0.2486(6) 0.037(3) Uani 1 1 d . . . . .
O19 O 0.3783(5) 0.6768(5) 0.1022(5) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.3058(8) 0.1793(8) 0.0481(8) 0.030(3) Uani 1 1 d . . . . .
H1 H 0.331318 0.138716 0.041745 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4791(7) 0.7444(8) 0.3784(9) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.4828(9) 0.8019(8) 0.5109(10) 0.037(4) Uani 1 1 d . . . . .
H3 H 0.484404 0.842818 0.542522 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2633(8) 0.6880(7) 0.1495(8) 0.027(3) Uani 1 1 d . . . . .
C5 C 0.6312(9) 0.5983(8) 0.2983(10) 0.040(4) Uani 1 1 d . . . . .
H5A H 0.622337 0.552592 0.320260 0.060 Uiso 1 1 calc R U . . .
H5B H 0.634730 0.630383 0.345232 0.060 Uiso 1 1 calc R U . . .
H5C H 0.673958 0.598102 0.266647 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1982(7) 0.2382(8) 0.0405(8) 0.031(3) Uani 1 1 d . . . . .
H6 H 0.150842 0.237497 0.028941 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2153(7) 0.7335(8) 0.1827(8) 0.027(3) Uani 1 1 d . . . . .
H7 H 0.227707 0.779189 0.194251 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4102(7) 0.2377(7) 0.0914(7) 0.026(3) Uani 1 1 d . . . . .
C9 C 0.4826(8) 0.6796(8) 0.5058(9) 0.034(3) Uani 1 1 d . . . . .
H9 H 0.483942 0.637165 0.534227 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2467(7) 0.6221(8) 0.1327(7) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.3344(10) 0.5982(11) 0.3011(9) 0.053(5) Uani 1 1 d . . . . .
H11A H 0.346813 0.578760 0.355750 0.079 Uiso 1 1 calc R U . . .
H11B H 0.291884 0.577639 0.281552 0.079 Uiso 1 1 calc R U . . .
H11C H 0.328374 0.647382 0.306814 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4714(7) 0.7509(7) 0.2858(8) 0.025(3) Uani 1 1 d . . . . .
C13 C 0.1492(9) 0.7110(9) 0.1985(9) 0.040(4) Uani 1 1 d . . . . .
H13 H 0.116350 0.741232 0.221242 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3375(7) 0.2401(8) 0.0744(8) 0.028(3) Uani 1 1 d . . . . .
C15 C 0.2355(8) 0.1802(8) 0.0314(8) 0.033(3) Uani 1 1 d . . . . .
H15 H 0.213631 0.139644 0.013504 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2291(8) 0.2987(8) 0.0666(9) 0.033(3) Uani 1 1 d . . . . .
H16 H 0.202745 0.338782 0.073699 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3008(7) 0.2996(7) 0.0827(7) 0.024(3) Uani 1 1 d . . . . .
C18 C 0.3317(7) 0.7139(8) 0.1336(8) 0.028(3) Uani 1 1 d . . . . .
C19 C 0.4800(8) 0.8041(9) 0.4278(10) 0.037(4) Uani 1 1 d . . . . .
H19 H 0.478493 0.847032 0.400486 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1793(8) 0.6016(8) 0.1470(9) 0.033(3) Uani 1 1 d . . . . .
H20 H 0.166027 0.556578 0.132836 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4834(8) 0.7393(9) 0.5519(9) 0.035(4) Uani 1 1 d . . . . .
H21 H 0.484272 0.737557 0.611565 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1323(8) 0.6451(9) 0.1810(9) 0.034(3) Uani 1 1 d . . . . .
H22 H 0.087576 0.629367 0.192411 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4800(8) 0.6810(8) 0.4183(8) 0.029(3) Uani 1 1 d . . . . .
O9 O -0.051(2) 0.513(2) 0.043(3) 0.244(19) Uani 1 1 d . U . . .
H9A H -0.058686 0.491615 0.089767 0.366 Uiso 1 1 d R U . . .
H9B H -0.038656 0.553575 0.058327 0.366 Uiso 1 1 d R U . . .
O17 O 0.0636(15) 0.5449(14) 0.3608(19) 0.151(9) Uani 1 1 d . U . . .
H17A H 0.057161 0.586723 0.376506 0.226 Uiso 1 1 d R U . . .
H17B H 0.086791 0.548113 0.314406 0.226 Uiso 1 1 d R U . . .
O20 O 0.2445(19) 0.4512(19) 0.211821 0.193(15) Uani 1 1 d . U . . .
H20A H 0.221451 0.437385 0.168350 0.289 Uiso 1 1 d R U . . .
H20B H 0.216191 0.447785 0.253660 0.289 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.161(12) . ?
In1 O3 2.233(11) 2_665 ?
In1 O5 2.196(10) . ?
In1 O8 2.216(9) . ?
In1 O15 2.381(10) . ?
In1 O16 2.286(10) 2_665 ?
In1 O18 2.230(10) . ?
In1 O19 2.393(9) . ?
Ti1 O1 1.970(10) 2_665 ?
Ti1 O6 2.060(9) 2_665 ?
Ti1 O10 1.840(10) 4_655 ?
Ti1 O11 1.964(9) . ?
Ti1 O14 1.784(11) . ?
Ti1 O16 2.142(10) . ?
Ti2 O1 1.948(9) . ?
Ti2 O4 1.930(11) . ?
Ti2 O6 1.970(11) . ?
Ti2 O12 1.831(4) . ?
Ti2 O13 1.875(10) . ?
Ti2 O15 2.228(10) . ?
Ti3 O1 1.944(10) . ?
Ti3 O4 2.123(9) . ?
Ti3 O7 1.964(10) . ?
Ti3 O10 1.804(9) . ?
Ti3 O14 1.810(10) . ?
Ti3 O19 2.108(10) . ?
O2 H2A 0.8889 . ?
O2 H2B 0.8886 . ?
O3 C8 1.255(17) . ?
O4 C11 1.412(18) . ?
O5 C18 1.246(18) . ?
O6 C5 1.439(18) . ?
O7 C10 1.343(18) . ?
O8 H8A 0.8792 . ?
O8 H8B 0.8803 . ?
O11 C17 1.336(16) . ?
O13 C23 1.321(18) . ?
O15 C12 1.268(16) . ?
O16 C8 1.282(18) . ?
O18 C12 1.266(18) . ?
O19 C18 1.274(16) . ?
C1 H1 0.9500 . ?
C1 C14 1.41(2) . ?
C1 C15 1.41(2) . ?
C2 C12 1.486(19) . ?
C2 C19 1.41(2) . ?
C2 C23 1.40(2) . ?
C3 H3 0.9500 . ?
C3 C19 1.32(2) . ?
C3 C21 1.39(2) . ?
C4 C7 1.40(2) . ?
C4 C10 1.36(2) . ?
C4 C18 1.46(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C15 1.36(2) . ?
C6 C16 1.40(2) . ?
C7 H7 0.9500 . ?
C7 C13 1.40(2) . ?
C8 C14 1.46(2) . ?
C9 H9 0.9500 . ?
C9 C21 1.38(2) . ?
C9 C23 1.393(19) . ?
C10 C20 1.41(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C22 1.37(2) . ?
C14 C17 1.38(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.44(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C22 1.37(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O9 H9A 0.8701 . ?
O9 H9B 0.8701 . ?
O17 H17A 0.8694 . ?
O17 H17B 0.8704 . ?
O20 H20A 0.8700 . ?
O20 H20B 0.8699 . ?

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
O2 In1 O3 79.0(5) . 2_665 ?
O2 In1 O5 76.0(5) . . ?
O2 In1 O8 85.1(5) . . ?
O2 In1 O15 140.3(4) . . ?
O2 In1 O16 134.6(4) . 2_665 ?
O2 In1 O18 88.8(5) . . ?
O2 In1 O19 119.2(5) . . ?
O3 In1 O15 111.4(4) 2_665 . ?
O3 In1 O16 56.6(4) 2_665 2_665 ?
O3 In1 O19 149.3(4) 2_665 . ?
O5 In1 O3 153.3(4) . 2_665 ?
O5 In1 O8 104.8(4) . . ?
O5 In1 O15 83.0(4) . . ?
O5 In1 O16 149.4(4) . 2_665 ?
O5 In1 O18 84.6(4) . . ?
O5 In1 O19 55.4(4) . . ?
O8 In1 O3 82.0(4) . 2_665 ?
O8 In1 O15 133.2(4) . . ?
O8 In1 O16 80.0(4) . 2_665 ?
O8 In1 O18 167.1(4) . . ?
O8 In1 O19 75.8(4) . . ?
O15 In1 O19 71.5(3) . . ?
O16 In1 O15 72.8(3) 2_665 . ?
O16 In1 O19 98.3(3) 2_665 . ?
O18 In1 O3 85.6(4) . 2_665 ?
O18 In1 O15 55.7(4) . . ?
O18 In1 O16 96.5(4) . 2_665 ?
O18 In1 O19 117.1(4) . . ?
O1 Ti1 O6 76.3(4) 2_665 2_665 ?
O1 Ti1 O16 86.3(4) 2_665 . ?
O6 Ti1 O16 84.4(4) 2_665 . ?
O10 Ti1 O1 93.5(4) 4_655 2_665 ?
O10 Ti1 O6 168.4(4) 4_655 2_665 ?
O10 Ti1 O11 95.6(4) 4_655 . ?
O10 Ti1 O16 89.6(4) 4_655 . ?
O11 Ti1 O1 164.0(4) . 2_665 ?
O11 Ti1 O6 93.2(4) . 2_665 ?
O11 Ti1 O16 80.6(4) . . ?
O14 Ti1 O1 101.4(5) . 2_665 ?
O14 Ti1 O6 91.1(4) . 2_665 ?
O14 Ti1 O10 96.3(4) . 4_655 ?
O14 Ti1 O11 90.7(4) . . ?
O14 Ti1 O16 170.0(4) . . ?
O1 Ti2 O6 78.9(4) . . ?
O1 Ti2 O15 79.8(4) . . ?
O4 Ti2 O1 79.2(4) . . ?
O4 Ti2 O6 153.7(4) . . ?
O4 Ti2 O15 80.9(4) . . ?
O6 Ti2 O15 81.0(4) . . ?
O12 Ti2 O1 101.3(5) . . ?
O12 Ti2 O4 100.5(4) . . ?
O12 Ti2 O6 98.1(3) . . ?
O12 Ti2 O13 98.6(5) . . ?
O12 Ti2 O15 178.4(4) . . ?
O13 Ti2 O1 160.0(5) . . ?
O13 Ti2 O4 99.9(4) . . ?
O13 Ti2 O6 95.6(4) . . ?
O13 Ti2 O15 80.3(4) . . ?
O1 Ti3 O4 74.7(4) . . ?
O1 Ti3 O7 160.7(4) . . ?
O1 Ti3 O19 86.9(4) . . ?
O7 Ti3 O4 89.5(4) . . ?
O7 Ti3 O19 80.8(4) . . ?
O10 Ti3 O1 97.9(4) . . ?
O10 Ti3 O4 172.0(4) . . ?
O10 Ti3 O7 97.0(4) . . ?
O10 Ti3 O14 97.3(4) . . ?
O10 Ti3 O19 90.8(4) . . ?
O14 Ti3 O1 100.1(5) . . ?
O14 Ti3 O4 87.3(4) . . ?
O14 Ti3 O7 89.9(5) . . ?
O14 Ti3 O19 168.3(4) . . ?
O19 Ti3 O4 85.6(4) . . ?
Ti2 O1 Ti1 103.8(4) . 2_665 ?
Ti3 O1 Ti1 150.6(5) . 2_665 ?
Ti3 O1 Ti2 105.5(4) . . ?
In1 O2 H2A 110.6 . . ?
In1 O2 H2B 110.1 . . ?
H2A O2 H2B 103.4 . . ?
C8 O3 In1 95.6(9) . 2_665 ?
Ti2 O4 Ti3 99.6(4) . . ?
C11 O4 Ti2 124.8(10) . . ?
C11 O4 Ti3 135.0(10) . . ?
C18 O5 In1 99.2(9) . . ?
Ti2 O6 Ti1 99.8(4) . 2_665 ?
C5 O6 Ti1 122.0(9) . 2_665 ?
C5 O6 Ti2 120.8(9) . . ?
C10 O7 Ti3 131.8(9) . . ?
In1 O8 H8A 110.2 . . ?
In1 O8 H8B 110.1 . . ?
H8A O8 H8B 104.0 . . ?
Ti3 O10 Ti1 161.6(6) . 3_565 ?
C17 O11 Ti1 136.3(9) . . ?
Ti2 O12 Ti2 156.0(7) 2_665 . ?
C23 O13 Ti2 140.5(10) . . ?
Ti1 O14 Ti3 149.3(6) . . ?
Ti2 O15 In1 136.6(4) . . ?
C12 O15 In1 90.2(8) . . ?
C12 O15 Ti2 130.7(9) . . ?
Ti1 O16 In1 134.1(5) . 2_665 ?
C8 O16 In1 92.3(8) . 2_665 ?
C8 O16 Ti1 133.4(9) . . ?
C12 O18 In1 97.4(8) . . ?
Ti3 O19 In1 132.4(5) . . ?
C18 O19 In1 89.0(8) . . ?
C18 O19 Ti3 128.9(9) . . ?
C14 C1 H1 120.6 . . ?
C15 C1 H1 120.6 . . ?
C15 C1 C14 118.7(15) . . ?
C19 C2 C12 118.6(14) . . ?
C23 C2 C12 121.9(12) . . ?
C23 C2 C19 119.3(13) . . ?
C19 C3 H3 120.1 . . ?
C19 C3 C21 119.7(14) . . ?
C21 C3 H3 120.1 . . ?
C7 C4 C18 117.5(13) . . ?
C10 C4 C7 121.3(14) . . ?
C10 C4 C18 121.2(14) . . ?
O6 C5 H5A 109.5 . . ?
O6 C5 H5B 109.5 . . ?
O6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C6 H6 119.7 . . ?
C15 C6 C16 120.7(14) . . ?
C16 C6 H6 119.7 . . ?
C4 C7 H7 120.3 . . ?
C13 C7 C4 119.5(15) . . ?
C13 C7 H7 120.3 . . ?
O3 C8 In1 56.5(8) . 2_665 ?
O3 C8 O16 115.4(13) . . ?
O3 C8 C14 122.3(14) . . ?
O16 C8 In1 59.0(7) . 2_665 ?
O16 C8 C14 122.2(13) . . ?
C14 C8 In1 178.3(10) . 2_665 ?
C21 C9 H9 119.6 . . ?
C21 C9 C23 120.8(15) . . ?
C23 C9 H9 119.6 . . ?
O7 C10 C4 124.4(14) . . ?
O7 C10 C20 117.6(14) . . ?
C4 C10 C20 117.9(14) . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O15 C12 In1 61.8(7) . . ?
O15 C12 C2 120.8(13) . . ?
O18 C12 In1 54.9(7) . . ?
O18 C12 O15 116.7(11) . . ?
O18 C12 C2 122.5(12) . . ?
C2 C12 In1 177.3(11) . . ?
C7 C13 H13 120.3 . . ?
C22 C13 C7 119.4(15) . . ?
C22 C13 H13 120.3 . . ?
C1 C14 C8 117.5(14) . . ?
C17 C14 C1 121.0(13) . . ?
C17 C14 C8 121.5(13) . . ?
C1 C15 H15 119.4 . . ?
C6 C15 C1 121.2(15) . . ?
C6 C15 H15 119.4 . . ?
C6 C16 H16 120.3 . . ?
C6 C16 C17 119.4(15) . . ?
C17 C16 H16 120.3 . . ?
O11 C17 C14 124.0(12) . . ?
O11 C17 C16 116.9(13) . . ?
C14 C17 C16 119.1(13) . . ?
O5 C18 In1 53.6(7) . . ?
O5 C18 O19 116.3(13) . . ?
O5 C18 C4 121.6(13) . . ?
O19 C18 In1 62.7(7) . . ?
O19 C18 C4 122.1(13) . . ?
C4 C18 In1 174.2(10) . . ?
C2 C19 H19 119.1 . . ?
C3 C19 C2 121.8(16) . . ?
C3 C19 H19 119.1 . . ?
C10 C20 H20 119.3 . . ?
C22 C20 C10 121.4(15) . . ?
C22 C20 H20 119.3 . . ?
C3 C21 H21 119.9 . . ?
C9 C21 C3 120.2(13) . . ?
C9 C21 H21 119.9 . . ?
C13 C22 C20 120.5(15) . . ?
C13 C22 H22 119.7 . . ?
C20 C22 H22 119.7 . . ?
O13 C23 C2 123.1(12) . . ?
O13 C23 C9 118.8(14) . . ?
C9 C23 C2 118.1(13) . . ?
H9A O9 H9B 104.5 . . ?
H17A O17 H17B 104.5 . . ?
H20A O20 H20B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O7 0.88 1.97 2.806(15) 159.7 3_565 yes
O8 H8B O11 0.88 2.01 2.808(15) 149.8 3_565 yes
O17 H17A O3 0.87 1.98 2.85(3) 172.1 5 yes

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
In1 O3 C8 O16 0.1(11) 2_665 . . . ?
In1 O3 C8 C14 178.6(10) 2_665 . . . ?
In1 O5 C18 O19 -2.0(13) . . . . ?
In1 O5 C18 C4 176.0(11) . . . . ?
In1 O15 C12 O18 -1.6(12) . . . . ?
In1 O15 C12 C2 179.2(11) . . . . ?
In1 O16 C8 O3 -0.1(11) 2_665 . . . ?
In1 O16 C8 C14 -178.6(10) 2_665 . . . ?
In1 O18 C12 O15 1.7(13) . . . . ?
In1 O18 C12 C2 -179.1(11) . . . . ?
In1 O19 C18 O5 1.8(12) . . . . ?
In1 O19 C18 C4 -176.2(12) . . . . ?
Ti1 O11 C17 C14 14.4(19) . . . . ?
Ti1 O11 C17 C16 -166.2(10) . . . . ?
Ti1 O16 C8 In1 176.0(11) . . . 2_665 ?
Ti1 O16 C8 O3 175.8(8) . . . . ?
Ti1 O16 C8 C14 -2.6(17) . . . . ?
Ti2 O13 C23 C2 4(2) . . . . ?
Ti2 O13 C23 C9 -174.6(11) . . . . ?
Ti2 O15 C12 In1 163.9(11) . . . . ?
Ti2 O15 C12 O18 162.3(10) . . . . ?
Ti2 O15 C12 C2 -17.0(19) . . . . ?
Ti3 O7 C10 C4 19.3(19) . . . . ?
Ti3 O7 C10 C20 -158.6(10) . . . . ?
Ti3 O19 C18 In1 148.4(10) . . . . ?
Ti3 O19 C18 O5 150.2(10) . . . . ?
Ti3 O19 C18 C4 -27.8(18) . . . . ?
O1 Ti1 O14 Ti3 49.7(12) 2_665 . . . ?
O1 Ti2 O12 Ti2 -0.6(3) . . . 2_665 ?
O1 Ti2 O13 C23 -5(2) . . . . ?
O1 Ti3 O10 Ti1 -128(2) . . . 3_565 ?
O1 Ti3 O14 Ti1 -52.5(12) . . . . ?
O3 C8 C14 C1 -4.5(18) . . . . ?
O3 C8 C14 C17 176.3(12) . . . . ?
O4 Ti2 O12 Ti2 80.4(3) . . . 2_665 ?
O4 Ti2 O13 C23 -91.1(15) . . . . ?
O4 Ti3 O14 Ti1 -126.5(12) . . . . ?
O6 Ti1 O14 Ti3 126.0(11) 2_665 . . . ?
O6 Ti2 O12 Ti2 -80.9(3) . . . 2_665 ?
O6 Ti2 O13 C23 67.6(15) . . . . ?
O7 Ti3 O10 Ti1 40(2) . . . 3_565 ?
O7 Ti3 O14 Ti1 144.0(11) . . . . ?
O7 C10 C20 C22 174.6(13) . . . . ?
O10 Ti1 O14 Ti3 -45.1(12) 4_655 . . . ?
O10 Ti3 O14 Ti1 46.9(12) . . . . ?
O11 Ti1 O14 Ti3 -140.8(12) . . . . ?
O12 Ti2 O13 C23 166.6(15) . . . . ?
O13 Ti2 O12 Ti2 -177.8(3) . . . 2_665 ?
O14 Ti3 O10 Ti1 131(2) . . . 3_565 ?
O15 Ti2 O13 C23 -12.3(15) . . . . ?
O16 Ti1 O14 Ti3 -170.7(17) . . . . ?
O16 C8 C14 C1 173.9(11) . . . . ?
O16 C8 C14 C17 -5.3(18) . . . . ?
O19 Ti3 O10 Ti1 -41(2) . . . 3_565 ?
O19 Ti3 O14 Ti1 -179.2(14) . . . . ?
C1 C14 C17 O11 -178.7(11) . . . . ?
C1 C14 C17 C16 1.9(18) . . . . ?
C4 C7 C13 C22 0(2) . . . . ?
C4 C10 C20 C22 -3(2) . . . . ?
C6 C16 C17 O11 178.6(12) . . . . ?
C6 C16 C17 C14 -2.0(19) . . . . ?
C7 C4 C10 O7 -175.8(12) . . . . ?
C7 C4 C10 C20 2.2(19) . . . . ?
C7 C4 C18 O5 3.4(19) . . . . ?
C7 C4 C18 O19 -178.7(12) . . . . ?
C7 C13 C22 C20 -1(2) . . . . ?
C8 C14 C17 O11 0.5(19) . . . . ?
C8 C14 C17 C16 -178.9(11) . . . . ?
C10 C4 C7 C13 0(2) . . . . ?
C10 C4 C18 O5 -176.6(12) . . . . ?
C10 C4 C18 O19 1(2) . . . . ?
C10 C20 C22 C13 3(2) . . . . ?
C12 C2 C19 C3 176.1(14) . . . . ?
C12 C2 C23 O13 5(2) . . . . ?
C12 C2 C23 C9 -175.6(13) . . . . ?
C14 C1 C15 C6 -0.2(19) . . . . ?
C15 C1 C14 C8 179.9(11) . . . . ?
C15 C1 C14 C17 -0.9(18) . . . . ?
C15 C6 C16 C17 1(2) . . . . ?
C16 C6 C15 C1 0(2) . . . . ?
C18 C4 C7 C13 179.7(12) . . . . ?
C18 C4 C10 O7 4(2) . . . . ?
C18 C4 C10 C20 -177.9(12) . . . . ?
C19 C2 C12 O15 -172.7(13) . . . . ?
C19 C2 C12 O18 8(2) . . . . ?
C19 C2 C23 O13 -179.7(14) . . . . ?
C19 C2 C23 C9 -1(2) . . . . ?
C19 C3 C21 C9 2(2) . . . . ?
C21 C3 C19 C2 -1(3) . . . . ?
C21 C9 C23 O13 179.8(14) . . . . ?
C21 C9 C23 C2 1(2) . . . . ?
C23 C2 C12 O15 2(2) . . . . ?
C23 C2 C12 O18 -177.0(14) . . . . ?
C23 C2 C19 C3 1(2) . . . . ?
C23 C9 C21 C3 -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.896
_oxdiff_exptl_absorpt_empirical_full_min 0.290
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(3)
2 0.48(3)

####################################################################### 
# 
# 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_ti12in4-5no2_auto
_database_code_depnum_ccdc_archive 'CCDC 2403477'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C92 H68 In4 N12 O88 Ti12'
_chemical_formula_sum            'C92 H68 In4 N12 O88 Ti12'
_chemical_formula_weight         3783.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' c h o n Ti In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1340 3.9100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4660 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.8550(4)
_cell_length_b                   16.9266(2)
_cell_length_c                   31.0947(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.552(2)
_cell_angle_gamma                90
_cell_volume                     9647.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28665
_cell_measurement_temperature    120.0(3)
_cell_measurement_theta_max      60.0240
_cell_measurement_theta_min      2.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            75300
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.274
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  83.00   0.50    1.42    --   76.66 -57.00 120.00  158
  2  ω     54.00 101.00   0.50    1.42    --   76.66  38.00  93.00   94
  3  ω     23.00  71.00   0.50    1.42    --   76.66 -38.00 -62.00   96
  4  ω     19.00  70.00   0.50    1.42    --   76.66 -38.00-180.00  102
  5  ω     67.00 117.00   0.50    1.42    --   76.66  38.00-180.00  100
  6  ω    -95.00 -30.00   0.50    1.42    --  -77.91  57.00  60.00  130
  7  ω    -71.00  -1.00   0.50    1.42    --  -77.91  38.00  93.00  140
  8  ω     14.00  60.00   0.50    0.36    --   -0.62  38.00  93.00   92
  9  ω    -71.00  -1.00   0.50    1.42    --  -77.91  38.00-120.00  140
 10  ω    -78.00  21.00   0.50    0.36    --   -0.62 -38.00 -62.00  198
 11  ω     -8.00  37.00   0.50    0.36    --   -0.62 -99.00-180.00   90
 12  ω    -46.00 -21.00   0.50    1.42    --  -77.91 125.00  90.00   50
 13  ω   -105.00 -63.00   0.50    1.42    --  -77.91 125.00  90.00   84
 14  ω   -155.00 -75.00   0.50    1.42    --  -77.91 -38.00 -62.00  160
 15  ω   -148.00-122.00   0.50    1.42    --  -77.91 -99.00  30.00   52
 16  ω   -113.00 -86.00   0.50    1.42    --  -77.91-125.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0317107000
_diffrn_orient_matrix_UB_12      0.0363042000
_diffrn_orient_matrix_UB_13      0.0289154000
_diffrn_orient_matrix_UB_21      -0.0606185000
_diffrn_orient_matrix_UB_22      0.0103521000
_diffrn_orient_matrix_UB_23      -0.0319574000
_diffrn_orient_matrix_UB_31      -0.0255686000
_diffrn_orient_matrix_UB_32      -0.0695264000
_diffrn_orient_matrix_UB_33      0.0103138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16221
_reflns_number_total             21434
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         21434
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1094P)²+17.4244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C20 \\sim O44 \\sim C5 \\sim O23: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
3. Rigid body (RIGU) restrains
 O23, Ti3, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Ti2, O44, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Riding coordinates:
 C6(H6A,H6B,H6C)
4.b Rotating group:
 O15(H15A,H15B), O22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C22(H22), C26(H26),
 C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C38(H38), C39(H39), C40(H40),
  C43(H43), C46(H46)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.47992(2) 0.64312(2) 0.67563(2) 0.04195(11) Uani 1 1 d . . . . .
In2 In 0.27475(2) 0.59311(2) 0.59763(2) 0.04362(11) Uani 1 1 d . . . . .
Ti1 Ti 0.37900(5) 0.41527(5) 0.53425(3) 0.0397(2) Uani 1 1 d . . . . .
Ti2 Ti 0.32675(6) 0.41027(6) 0.37866(3) 0.0440(2) Uani 1 1 d . . . . .
Ti3 Ti 0.24766(6) 0.48069(6) 0.46399(3) 0.0450(2) Uani 1 1 d . . . . .
Ti4 Ti 0.63532(5) 0.38615(5) 0.51582(3) 0.0404(2) Uani 1 1 d . . . . .
Ti5 Ti 0.55461(5) 0.45864(5) 0.60061(3) 0.0397(2) Uani 1 1 d . . . . .
Ti6 Ti 0.45809(5) 0.34226(5) 0.44918(3) 0.0380(2) Uani 1 1 d . . . . .
O1 O -0.0855(3) 0.6826(5) 0.5068(3) 0.124(3) Uani 1 1 d . . . . .
O2 O 0.5442(2) 0.3631(2) 0.63477(12) 0.0478(9) Uani 1 1 d . . . . .
O3 O 0.5106(2) 0.51333(19) 0.65190(11) 0.0439(8) Uani 1 1 d . . . . .
O4 O 0.7218(2) 0.2772(2) 0.41321(13) 0.0508(9) Uani 1 1 d . . . . .
O5 O 0.1627(2) 0.5999(2) 0.56036(14) 0.0543(10) Uani 1 1 d . . . . .
O6 O 0.6718(4) -0.0681(3) 0.4672(2) 0.096(2) Uani 1 1 d . . . . .
O7 O 0.3770(2) 0.3210(2) 0.57002(12) 0.0439(8) Uani 1 1 d . . . . .
O8 O 0.3290(2) 0.46625(19) 0.58301(12) 0.0430(8) Uani 1 1 d . . . . .
O9 O 0.3598(6) 0.2007(3) 0.7535(3) 0.149(4) Uani 1 1 d . . . . .
O10 O 0.5128(3) -0.1139(2) 0.40816(16) 0.0660(12) Uani 1 1 d . . . . .
O11 O 0.3823(2) 0.6115(2) 0.63157(13) 0.0502(9) Uani 1 1 d . . . . .
O12 O 0.2063(6) 0.1382(4) 0.6858(3) 0.157(4) Uani 1 1 d . . . . .
O13 O 0.6479(2) 0.27319(19) 0.53002(12) 0.0461(9) Uani 1 1 d . . . . .
O14 O 0.5010(2) 0.30400(18) 0.39493(11) 0.0417(8) Uani 1 1 d . . . . .
O15 O 0.2384(3) 0.6351(2) 0.65514(15) 0.0607(11) Uani 1 1 d . . . . .
H15A H 0.260861 0.630452 0.683057 0.091 Uiso 1 1 d R U . . .
H15B H 0.198046 0.660391 0.655569 0.091 Uiso 1 1 d R U . . .
O16 O 0.6957(4) -0.0080(3) 0.4120(2) 0.096(2) Uani 1 1 d . . . . .
O17 O 0.2729(2) 0.3868(2) 0.49931(12) 0.0463(8) Uani 1 1 d . . . . .
O18 O 0.4645(3) 0.5332(2) 0.70863(12) 0.0561(11) Uani 1 1 d . . . . .
O19 O 0.2147(2) 0.5232(2) 0.52118(13) 0.0527(10) Uani 1 1 d . . . . .
O20 O 0.4714(2) 0.22917(19) 0.46489(11) 0.0430(8) Uani 1 1 d . . . . .
O21 O 0.1825(5) 0.2553(4) 0.7025(3) 0.134(3) Uani 1 1 d . . . . .
O22 O 0.4200(3) 0.6876(2) 0.72294(15) 0.0626(11) Uani 1 1 d . . . . .
H22A H 0.420761 0.668735 0.750282 0.094 Uiso 1 1 d R U . . .
H22B H 0.388969 0.729216 0.719692 0.094 Uiso 1 1 d R U . . .
O23 O 0.2584(2) 0.5928(2) 0.44995(13) 0.0517(9) Uani 1 1 d . U . . .
O24 O 0.1440(2) 0.4798(2) 0.44143(14) 0.0555(10) Uani 1 1 d . . . . .
O25 O 0.2573(3) 0.4806(2) 0.62785(14) 0.0554(10) Uani 1 1 d . . . . .
O26 O 0.4634(2) 0.45748(19) 0.56677(12) 0.0440(8) Uani 1 1 d . . . . .
O27 O 0.5988(2) 0.4027(2) 0.56391(12) 0.0454(8) Uani 1 1 d . . . . .
O28 O 0.2416(3) 0.2985(4) 0.13407(17) 0.0943(19) Uani 1 1 d . . . . .
O29 O 0.6862(2) 0.35003(19) 0.46249(12) 0.0445(8) Uani 1 1 d . . . . .
O30 O 0.4180(2) 0.35850(18) 0.49621(11) 0.0413(8) Uani 1 1 d . . . . .
O31 O 0.5237(3) 0.2319(2) 0.34169(12) 0.0529(10) Uani 1 1 d . . . . .
O32 O 0.6545(2) 0.49249(19) 0.50072(12) 0.0419(8) Uani 1 1 d . . . . .
O33 O 0.4211(2) 0.3402(2) 0.27200(12) 0.0541(10) Uani 1 1 d . . . . .
O34 O 0.3560(2) 0.30914(19) 0.40734(11) 0.0431(8) Uani 1 1 d . . . . .
O35 O 0.1265(3) 0.3157(4) 0.13120(16) 0.0945(19) Uani 1 1 d . . . . .
O36 O 0.42385(19) 0.43535(18) 0.41483(10) 0.0369(7) Uani 1 1 d . . . . .
O37 O 0.3466(6) 0.3222(3) 0.7685(3) 0.171(5) Uani 1 1 d . . . . .
O38 O 0.2676(2) 0.4404(2) 0.41384(13) 0.0506(9) Uani 1 1 d . . . . .
O39 O 0.2473(2) 0.3828(3) 0.33019(13) 0.0552(10) Uani 1 1 d . . . . .
O40 O 0.3871(2) 0.3652(2) 0.33250(12) 0.0508(9) Uani 1 1 d . . . . .
O41 O 0.5193(3) -0.0564(2) 0.34719(16) 0.0699(14) Uani 1 1 d . . . . .
O42 O 0.5482(2) 0.37435(18) 0.47436(11) 0.0412(8) Uani 1 1 d . . . . .
O43 O -0.1471(3) 0.6481(7) 0.4422(3) 0.156(4) Uani 1 1 d . . . . .
O44 O 0.3445(2) 0.5146(2) 0.35659(13) 0.0510(8) Uani 1 1 d . U . . .
N1 N 0.6841(4) -0.0083(3) 0.4482(2) 0.0737(17) Uani 1 1 d . . . . .
N2 N 0.2100(6) 0.2097(4) 0.6821(3) 0.121(4) Uani 1 1 d . . . . .
N3 N -0.0914(4) 0.6472(6) 0.4724(3) 0.105(3) Uani 1 1 d . . . . .
N4 N 0.1897(4) 0.3146(4) 0.15143(18) 0.0732(17) Uani 1 1 d . . . . .
N5 N 0.3735(7) 0.2707(4) 0.7495(3) 0.132(4) Uani 1 1 d . . . . .
N6 N 0.5104(3) -0.0542(3) 0.38504(18) 0.0574(13) Uani 1 1 d . . . . .
C1 C 0.3280(4) 0.2149(3) 0.6030(2) 0.0566(15) Uani 1 1 d . . . . .
H1 H 0.353146 0.178537 0.588637 0.068 Uiso 1 1 calc R U . . .
C2 C 0.1595(3) 0.5602(3) 0.52551(19) 0.0455(12) Uani 1 1 d . . . . .
C3 C 0.0879(3) 0.5175(4) 0.4505(2) 0.0511(13) Uani 1 1 d . . . . .
C4 C 0.3183(4) 0.2369(4) 0.3956(3) 0.078(2) Uani 1 1 d . . . . .
H4A H 0.335872 0.211546 0.371767 0.117 Uiso 1 1 calc R U . . .
H4B H 0.265884 0.247397 0.385608 0.117 Uiso 1 1 calc R U . . .
H4C H 0.327004 0.201883 0.421436 0.117 Uiso 1 1 calc R U . . .
C5 C 0.2122(5) 0.6431(5) 0.4215(3) 0.0841(18) Uani 1 1 d . U . . .
H5A H 0.234873 0.695375 0.422328 0.126 Uiso 1 1 calc R U . . .
H5B H 0.166038 0.647742 0.430711 0.126 Uiso 1 1 calc R U . . .
H5C H 0.202743 0.622037 0.391375 0.126 Uiso 1 1 calc R U . . .
C6 C 0.2515(4) 0.3062(3) 0.4858(2) 0.0586(15) Uani 1 1 d . . . . .
H6A H 0.294893 0.275603 0.484031 0.088 Uiso 1 1 d R U . . .
H6B H 0.217183 0.306793 0.456801 0.088 Uiso 1 1 d R U . . .
H6C H 0.228173 0.281923 0.507580 0.088 Uiso 1 1 d R U . . .
C7 C 0.0922(3) 0.5607(4) 0.4901(2) 0.0542(14) Uani 1 1 d . . . . .
C8 C 0.6611(3) 0.2089(3) 0.51012(17) 0.0440(12) Uani 1 1 d . . . . .
C9 C -0.0313(3) 0.6013(4) 0.4642(3) 0.0661(18) Uani 1 1 d . . . . .
C10 C 0.4985(3) 0.0210(3) 0.40416(19) 0.0455(12) Uani 1 1 d . . . . .
C11 C 0.2550(4) 0.3197(3) 0.6461(2) 0.0610(17) Uani 1 1 d . . . . .
H11 H 0.230736 0.355014 0.661576 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2779(4) 0.3341(4) 0.22200(19) 0.0548(14) Uani 1 1 d . . . . .
H12 H 0.316000 0.322166 0.207739 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6960(3) 0.2800(3) 0.44752(17) 0.0427(11) Uani 1 1 d . . . . .
C14 C 0.4788(3) 0.1640(3) 0.44381(17) 0.0418(11) Uani 1 1 d . . . . .
C15 C 0.0321(3) 0.6004(4) 0.4959(2) 0.0569(15) Uani 1 1 d . . . . .
H15 H 0.034572 0.628066 0.522839 0.068 Uiso 1 1 calc R U . . .
C16 C 0.4548(5) 0.2387(3) 0.6983(2) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.448907 0.183808 0.702750 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2861(5) 0.1871(4) 0.6297(2) 0.070(2) Uani 1 1 d . . . . .
H17 H 0.281828 0.131755 0.633351 0.084 Uiso 1 1 calc R U . . .
C18 C 0.2955(4) 0.3497(3) 0.6178(2) 0.0508(14) Uani 1 1 d . . . . .
C19 C 0.4213(6) 0.2960(4) 0.7219(2) 0.084(3) Uani 1 1 d . . . . .
C20 C 0.2921(5) 0.5661(5) 0.3335(3) 0.0899(18) Uani 1 1 d . U . . .
H20A H 0.295372 0.568438 0.302542 0.135 Uiso 1 1 calc R U . . .
H20B H 0.300447 0.618937 0.346671 0.135 Uiso 1 1 calc R U . . .
H20C H 0.243574 0.547506 0.335014 0.135 Uiso 1 1 calc R U . . .
C21 C 0.2940(3) 0.3525(3) 0.26695(19) 0.0502(13) Uani 1 1 d . . . . .
C22 C 0.1644(4) 0.3681(4) 0.2623(2) 0.0663(18) Uani 1 1 d . . . . .
H22 H 0.125607 0.380104 0.275959 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5084(3) 0.2360(3) 0.37891(17) 0.0432(12) Uani 1 1 d . . . . .
C24 C 0.4990(3) 0.1626(3) 0.40292(18) 0.0420(11) Uani 1 1 d . . . . .
C25 C 0.4855(3) 0.4847(3) 0.68271(17) 0.0464(13) Uani 1 1 d . . . . .
C26 C 0.4936(4) 0.2629(3) 0.67052(19) 0.0569(16) Uani 1 1 d . . . . .
H26 H 0.514473 0.224615 0.654835 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4370(5) 0.3753(3) 0.7175(2) 0.072(2) Uani 1 1 d . . . . .
H27 H 0.420376 0.413299 0.735364 0.086 Uiso 1 1 calc R U . . .
C28 C 0.2366(4) 0.3673(3) 0.28740(18) 0.0523(14) Uani 1 1 d . . . . .
C29 C 0.6814(3) 0.2081(3) 0.46972(18) 0.0450(12) Uani 1 1 d . . . . .
C30 C 0.4641(3) 0.0923(3) 0.46223(18) 0.0453(12) Uani 1 1 d . . . . .
H30 H 0.446238 0.092453 0.488390 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0211(3) 0.5181(4) 0.4190(2) 0.0607(16) Uani 1 1 d . . . . .
H31 H 0.016537 0.488691 0.392467 0.073 Uiso 1 1 calc R U . . .
C32 C 0.6538(3) 0.1352(3) 0.5308(2) 0.0496(13) Uani 1 1 d . . . . .
H32 H 0.641523 0.134521 0.558738 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0374(4) 0.5598(5) 0.4255(3) 0.0688(18) Uani 1 1 d . . . . .
H33 H -0.081904 0.560244 0.403444 0.083 Uiso 1 1 calc R U . . .
C34 C 0.5052(4) 0.3436(3) 0.66337(17) 0.0483(14) Uani 1 1 d . . . . .
C35 C 0.2077(4) 0.3334(4) 0.1989(2) 0.0616(16) Uani 1 1 d . . . . .
C36 C 0.3349(3) 0.2976(3) 0.59605(18) 0.0463(12) Uani 1 1 d . . . . .
C37 C 0.2493(5) 0.2388(4) 0.6520(3) 0.071(2) Uani 1 1 d . . . . .
C38 C 0.6640(4) 0.0662(3) 0.5113(2) 0.0518(14) Uani 1 1 d . . . . .
H38 H 0.660373 0.017402 0.525713 0.062 Uiso 1 1 calc R U . . .
C39 C 0.1497(4) 0.3515(5) 0.2177(2) 0.073(2) Uani 1 1 d . . . . .
H39 H 0.101081 0.352489 0.200214 0.087 Uiso 1 1 calc R U . . .
C40 C 0.5085(3) 0.0905(3) 0.38313(18) 0.0435(12) Uani 1 1 d . . . . .
H40 H 0.521720 0.089375 0.355473 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2964(3) 0.4354(3) 0.60974(18) 0.0469(12) Uani 1 1 d . . . . .
C42 C 0.3700(3) 0.3517(3) 0.29173(17) 0.0455(12) Uani 1 1 d . . . . .
C43 C 0.6905(4) 0.1350(3) 0.4493(2) 0.0542(14) Uani 1 1 d . . . . .
H43 H 0.703834 0.133794 0.421685 0.065 Uiso 1 1 calc R U . . .
C44 C 0.4753(4) 0.3993(3) 0.68831(18) 0.0496(13) Uani 1 1 d . . . . .
C45 C 0.6800(4) 0.0673(3) 0.4698(2) 0.0549(15) Uani 1 1 d . . . . .
C46 C 0.4750(3) 0.0212(3) 0.44292(19) 0.0494(13) Uani 1 1 d . . . . .
H46 H 0.466410 -0.027277 0.456284 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O3 2.430(3) . ?
In1 O11 2.090(4) . ?
In1 O14 2.473(4) 3_666 ?
In1 O18 2.177(4) . ?
In1 O22 2.187(4) . ?
In1 O31 2.180(4) 3_666 ?
In1 O33 2.189(4) 3_666 ?
In1 O40 2.582(4) 3_666 ?
In2 O4 2.225(4) 3_666 ?
In2 O5 2.161(4) . ?
In2 O8 2.466(3) . ?
In2 O11 2.079(4) . ?
In2 O15 2.179(4) . ?
In2 O25 2.182(4) . ?
In2 O29 2.368(4) 3_666 ?
In2 C13 2.693(5) 3_666 ?
Ti1 O7 1.951(4) . ?
Ti1 O8 2.146(3) . ?
Ti1 O17 2.097(4) . ?
Ti1 O26 1.820(4) . ?
Ti1 O30 1.809(3) . ?
Ti1 O32 1.923(4) 3_666 ?
Ti2 O34 1.949(4) . ?
Ti2 O36 1.958(4) . ?
Ti2 O38 1.809(4) . ?
Ti2 O39 1.917(4) . ?
Ti2 O40 2.169(4) . ?
Ti2 O44 1.952(4) . ?
Ti3 O17 1.928(4) . ?
Ti3 O19 2.141(4) . ?
Ti3 O23 1.969(4) . ?
Ti3 O24 1.915(4) . ?
Ti3 O32 1.965(4) 3_666 ?
Ti3 O38 1.820(4) . ?
Ti4 O13 1.964(3) . ?
Ti4 O23 2.067(4) 3_666 ?
Ti4 O27 1.809(4) . ?
Ti4 O29 2.189(4) . ?
Ti4 O32 1.916(4) . ?
Ti4 O42 1.845(4) . ?
Ti5 O2 1.970(4) . ?
Ti5 O3 2.170(3) . ?
Ti5 O26 1.793(4) . ?
Ti5 O27 1.827(3) . ?
Ti5 O36 1.925(3) 3_666 ?
Ti5 O44 2.100(4) 3_666 ?
Ti6 O14 2.135(3) . ?
Ti6 O20 1.977(3) . ?
Ti6 O30 1.817(4) . ?
Ti6 O34 2.130(4) . ?
Ti6 O36 1.928(3) . ?
Ti6 O42 1.781(4) . ?
O1 N3 1.209(10) . ?
O2 C34 1.322(7) . ?
O3 C25 1.260(6) . ?
O4 C13 1.272(6) . ?
O5 C2 1.264(6) . ?
O6 N1 1.224(8) . ?
O7 C36 1.320(6) . ?
O8 C41 1.257(7) . ?
O9 N5 1.225(9) . ?
O10 N6 1.234(6) . ?
O12 N2 1.218(8) . ?
O13 C8 1.304(6) . ?
O14 C23 1.274(5) . ?
O15 H15A 0.8758 . ?
O15 H15B 0.8755 . ?
O16 N1 1.194(8) . ?
O17 C6 1.456(7) . ?
O18 C25 1.277(6) . ?
O19 C2 1.248(6) . ?
O20 C14 1.308(6) . ?
O21 N2 1.194(8) . ?
O22 H22A 0.9057 . ?
O22 H22B 0.9060 . ?
O23 C5 1.381(8) . ?
O24 C3 1.322(7) . ?
O25 C41 1.281(6) . ?
O28 N4 1.253(8) . ?
O29 C13 1.303(5) . ?
O31 C23 1.258(6) . ?
O33 C42 1.272(7) . ?
O34 C4 1.419(8) . ?
O35 N4 1.211(8) . ?
O37 N5 1.228(10) . ?
O39 C28 1.324(6) . ?
O40 C42 1.254(6) . ?
O41 N6 1.228(6) . ?
O43 N3 1.233(10) . ?
O44 C20 1.385(8) . ?
N1 C45 1.455(7) . ?
N2 C37 1.412(9) . ?
N3 C9 1.444(9) . ?
N4 C35 1.470(8) . ?
N5 C19 1.448(11) . ?
N6 C10 1.444(6) . ?
C1 H1 0.9500 . ?
C1 C17 1.356(9) . ?
C1 C36 1.427(7) . ?
C2 C7 1.472(8) . ?
C3 C7 1.418(8) . ?
C3 C31 1.402(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9802 . ?
C6 H6B 0.9801 . ?
C6 H6C 0.9798 . ?
C7 C15 1.367(8) . ?
C8 C29 1.397(8) . ?
C8 C32 1.426(7) . ?
C9 C15 1.361(10) . ?
C9 C33 1.375(10) . ?
C10 C40 1.381(7) . ?
C10 C46 1.378(8) . ?
C11 H11 0.9500 . ?
C11 C18 1.388(8) . ?
C11 C37 1.389(8) . ?
C12 H12 0.9500 . ?
C12 C21 1.394(8) . ?
C12 C35 1.350(10) . ?
C13 C29 1.456(8) . ?
C14 C24 1.409(7) . ?
C14 C30 1.397(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C19 1.447(9) . ?
C16 C26 1.321(10) . ?
C17 H17 0.9500 . ?
C17 C37 1.397(9) . ?
C18 C36 1.423(7) . ?
C18 C41 1.472(7) . ?
C19 C27 1.388(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C28 1.400(9) . ?
C21 C42 1.460(8) . ?
C22 H22 0.9500 . ?
C22 C28 1.403(9) . ?
C22 C39 1.377(9) . ?
C23 C24 1.483(7) . ?
C24 C40 1.397(6) . ?
C25 C44 1.474(7) . ?
C26 H26 0.9500 . ?
C26 C34 1.410(7) . ?
C27 H27 0.9500 . ?
C27 C44 1.348(9) . ?
C29 C43 1.419(7) . ?
C30 H30 0.9500 . ?
C30 C46 1.383(7) . ?
C31 H31 0.9500 . ?
C31 C33 1.365(10) . ?
C32 H32 0.9500 . ?
C32 C38 1.351(8) . ?
C33 H33 0.9500 . ?
C34 C44 1.418(7) . ?
C35 C39 1.390(11) . ?
C38 H38 0.9500 . ?
C38 C45 1.391(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C43 H43 0.9500 . ?
C43 C45 1.349(8) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 In1 O14 87.90(11) . 3_666 ?
O3 In1 O40 67.40(13) . 3_666 ?
O11 In1 O3 78.74(14) . . ?
O11 In1 O14 78.47(14) . 3_666 ?
O11 In1 O18 84.00(16) . . ?
O11 In1 O22 90.87(18) . . ?
O11 In1 O31 96.61(15) . 3_666 ?
O11 In1 O33 170.78(15) . 3_666 ?
O11 In1 O40 130.38(14) . 3_666 ?
O14 In1 O40 65.55(12) 3_666 3_666 ?
O18 In1 O3 55.82(12) . . ?
O18 In1 O14 142.28(11) . 3_666 ?
O18 In1 O22 80.23(15) . . ?
O18 In1 O31 161.07(14) . 3_666 ?
O18 In1 O33 86.84(17) . 3_666 ?
O18 In1 O40 103.89(15) . 3_666 ?
O22 In1 O3 135.45(15) . . ?
O22 In1 O14 132.64(14) . 3_666 ?
O22 In1 O33 86.55(17) . 3_666 ?
O22 In1 O40 138.64(15) . 3_666 ?
O31 In1 O3 142.94(13) 3_666 . ?
O31 In1 O14 55.39(11) 3_666 3_666 ?
O31 In1 O22 80.84(15) 3_666 . ?
O31 In1 O33 91.71(16) 3_666 3_666 ?
O31 In1 O40 90.17(15) 3_666 3_666 ?
O33 In1 O3 96.94(14) 3_666 . ?
O33 In1 O14 109.70(14) 3_666 3_666 ?
O33 In1 O40 53.24(13) 3_666 3_666 ?
O4 In2 O8 143.45(13) 3_666 . ?
O4 In2 O29 56.88(12) 3_666 3_666 ?
O4 In2 C13 27.96(14) 3_666 3_666 ?
O5 In2 O4 85.76(16) . 3_666 ?
O5 In2 O8 110.05(14) . . ?
O5 In2 O15 88.10(17) . . ?
O5 In2 O25 92.89(17) . . ?
O5 In2 O29 90.02(15) . 3_666 ?
O5 In2 C13 88.37(16) . 3_666 ?
O8 In2 C13 117.02(13) . 3_666 ?
O11 In2 O4 82.49(15) . 3_666 ?
O11 In2 O5 168.24(14) . . ?
O11 In2 O8 80.01(14) . . ?
O11 In2 O15 89.53(18) . . ?
O11 In2 O25 98.02(16) . . ?
O11 In2 O29 83.88(15) . 3_666 ?
O11 In2 C13 81.42(16) . 3_666 ?
O15 In2 O4 80.12(15) . 3_666 ?
O15 In2 O8 131.24(14) . . ?
O15 In2 O25 79.82(15) . . ?
O15 In2 O29 136.97(14) . 3_666 ?
O15 In2 C13 108.04(15) . 3_666 ?
O25 In2 O4 159.93(13) . 3_666 ?
O25 In2 O8 55.26(12) . . ?
O25 In2 O29 143.19(12) . 3_666 ?
O25 In2 C13 172.09(14) . 3_666 ?
O29 In2 O8 89.40(11) 3_666 . ?
O29 In2 C13 28.93(13) 3_666 3_666 ?
O7 Ti1 O8 81.70(14) . . ?
O7 Ti1 O17 87.91(16) . . ?
O17 Ti1 O8 86.24(14) . . ?
O26 Ti1 O7 97.80(16) . . ?
O26 Ti1 O8 85.51(15) . . ?
O26 Ti1 O17 169.19(15) . . ?
O26 Ti1 O32 97.14(16) . 3_666 ?
O30 Ti1 O7 90.19(15) . . ?
O30 Ti1 O8 171.62(15) . . ?
O30 Ti1 O17 91.37(16) . . ?
O30 Ti1 O26 97.75(17) . . ?
O30 Ti1 O32 101.07(15) . 3_666 ?
O32 Ti1 O7 159.87(17) 3_666 . ?
O32 Ti1 O8 86.11(14) 3_666 . ?
O32 Ti1 O17 75.31(15) 3_666 . ?
O34 Ti2 O36 78.53(15) . . ?
O34 Ti2 O40 81.80(15) . . ?
O34 Ti2 O44 154.42(17) . . ?
O36 Ti2 O40 83.78(15) . . ?
O38 Ti2 O34 96.85(17) . . ?
O38 Ti2 O36 102.58(16) . . ?
O38 Ti2 O39 93.71(18) . . ?
O38 Ti2 O40 173.15(18) . . ?
O38 Ti2 O44 97.97(18) . . ?
O39 Ti2 O34 103.40(17) . . ?
O39 Ti2 O36 163.30(16) . . ?
O39 Ti2 O40 80.13(16) . . ?
O39 Ti2 O44 96.32(18) . . ?
O44 Ti2 O36 77.97(15) . . ?
O44 Ti2 O40 85.77(16) . . ?
O17 Ti3 O19 83.40(15) . . ?
O17 Ti3 O23 153.76(17) . . ?
O17 Ti3 O32 78.36(16) . 3_666 ?
O23 Ti3 O19 85.71(17) . . ?
O24 Ti3 O17 107.25(19) . . ?
O24 Ti3 O19 80.60(16) . . ?
O24 Ti3 O23 94.36(18) . . ?
O24 Ti3 O32 161.74(15) . 3_666 ?
O32 Ti3 O19 82.87(15) 3_666 . ?
O32 Ti3 O23 76.64(16) 3_666 . ?
O38 Ti3 O17 96.07(16) . . ?
O38 Ti3 O19 174.79(18) . . ?
O38 Ti3 O23 96.83(18) . . ?
O38 Ti3 O24 94.64(18) . . ?
O38 Ti3 O32 102.12(17) . 3_666 ?
O13 Ti4 Ti3 128.09(13) . 3_666 ?
O13 Ti4 O23 90.02(16) . 3_666 ?
O13 Ti4 O29 81.21(14) . . ?
O23 Ti4 Ti3 38.39(11) 3_666 3_666 ?
O23 Ti4 O29 83.91(15) 3_666 . ?
O27 Ti4 Ti3 96.32(13) . 3_666 ?
O27 Ti4 O13 90.81(16) . . ?
O27 Ti4 O23 93.33(18) . 3_666 ?
O27 Ti4 O29 171.54(15) . . ?
O27 Ti4 O32 100.80(15) . . ?
O27 Ti4 O42 98.38(17) . . ?
O29 Ti4 Ti3 86.51(11) . 3_666 ?
O32 Ti4 Ti3 37.22(11) . 3_666 ?
O32 Ti4 O13 161.77(17) . . ?
O32 Ti4 O23 75.44(16) . 3_666 ?
O32 Ti4 O29 86.28(14) . . ?
O42 Ti4 Ti3 133.77(11) . 3_666 ?
O42 Ti4 O13 95.30(16) . . ?
O42 Ti4 O23 167.05(18) . 3_666 ?
O42 Ti4 O29 85.24(15) . . ?
O42 Ti4 O32 96.83(15) . . ?
O2 Ti5 Ti2 129.19(13) . 3_666 ?
O2 Ti5 O3 81.39(14) . . ?
O2 Ti5 O44 91.44(17) . 3_666 ?
O3 Ti5 Ti2 85.64(11) . 3_666 ?
O26 Ti5 Ti2 132.36(11) . 3_666 ?
O26 Ti5 O2 96.00(17) . . ?
O26 Ti5 O3 87.51(16) . . ?
O26 Ti5 O27 98.21(17) . . ?
O26 Ti5 O36 95.34(15) . 3_666 ?
O26 Ti5 O44 167.42(16) . 3_666 ?
O27 Ti5 Ti2 95.04(13) . 3_666 ?
O27 Ti5 O2 91.67(16) . . ?
O27 Ti5 O3 171.46(15) . . ?
O27 Ti5 O36 99.98(16) . 3_666 ?
O27 Ti5 O44 91.68(17) . 3_666 ?
O36 Ti5 Ti2 37.16(10) 3_666 3_666 ?
O36 Ti5 O2 162.40(15) 3_666 . ?
O36 Ti5 O3 85.70(14) 3_666 . ?
O36 Ti5 O44 75.19(15) 3_666 3_666 ?
O44 Ti5 Ti2 38.17(11) 3_666 3_666 ?
O44 Ti5 O3 83.58(15) 3_666 . ?
O20 Ti6 O14 81.47(13) . . ?
O20 Ti6 O34 86.59(15) . . ?
O30 Ti6 O14 170.93(14) . . ?
O30 Ti6 O20 90.02(14) . . ?
O30 Ti6 O34 92.57(16) . . ?
O30 Ti6 O36 100.01(14) . . ?
O34 Ti6 O14 83.85(14) . . ?
O36 Ti6 O14 87.13(13) . . ?
O36 Ti6 O20 159.22(15) . . ?
O36 Ti6 O34 74.90(14) . . ?
O42 Ti6 O14 86.61(15) . . ?
O42 Ti6 O20 97.67(16) . . ?
O42 Ti6 O30 97.69(17) . . ?
O42 Ti6 O34 168.87(16) . . ?
O42 Ti6 O36 98.95(15) . . ?
C34 O2 Ti5 135.1(3) . . ?
Ti5 O3 In1 140.17(17) . . ?
C25 O3 In1 87.6(3) . . ?
C25 O3 Ti5 132.1(3) . . ?
C13 O4 In2 97.0(3) . 3_666 ?
C2 O5 In2 106.0(3) . . ?
C36 O7 Ti1 133.6(3) . . ?
Ti1 O8 In2 138.62(16) . . ?
C41 O8 In2 87.3(3) . . ?
C41 O8 Ti1 131.6(3) . . ?
In2 O11 In1 167.3(2) . . ?
C8 O13 Ti4 137.0(3) . . ?
Ti6 O14 In1 138.77(15) . 3_666 ?
C23 O14 In1 85.8(3) . 3_666 ?
C23 O14 Ti6 132.8(3) . . ?
In2 O15 H15A 127.7 . . ?
In2 O15 H15B 127.8 . . ?
H15A O15 H15B 104.4 . . ?
Ti3 O17 Ti1 100.58(17) . . ?
C6 O17 Ti1 122.1(3) . . ?
C6 O17 Ti3 126.4(4) . . ?
C25 O18 In1 99.0(3) . . ?
C2 O19 Ti3 132.1(4) . . ?
C14 O20 Ti6 135.7(3) . . ?
In1 O22 H22A 127.8 . . ?
In1 O22 H22B 127.9 . . ?
H22A O22 H22B 104.2 . . ?
Ti3 O23 Ti4 100.93(17) . 3_666 ?
C5 O23 Ti3 130.8(4) . . ?
C5 O23 Ti4 127.9(4) . 3_666 ?
C3 O24 Ti3 135.8(4) . . ?
C41 O25 In2 99.9(4) . . ?
Ti5 O26 Ti1 157.5(2) . . ?
Ti4 O27 Ti5 156.1(2) . . ?
Ti4 O29 In2 139.21(15) . 3_666 ?
C13 O29 In2 89.5(3) . 3_666 ?
C13 O29 Ti4 130.5(4) . . ?
Ti1 O30 Ti6 156.4(2) . . ?
C23 O31 In1 100.0(3) . 3_666 ?
Ti1 O32 Ti3 105.63(17) 3_666 3_666 ?
Ti4 O32 Ti1 147.7(2) . 3_666 ?
Ti4 O32 Ti3 106.66(17) . 3_666 ?
C42 O33 In1 103.4(3) . 3_666 ?
Ti2 O34 Ti6 99.60(15) . . ?
C4 O34 Ti2 124.6(4) . . ?
C4 O34 Ti6 135.3(4) . . ?
Ti5 O36 Ti2 106.40(16) 3_666 . ?
Ti5 O36 Ti6 146.8(2) 3_666 . ?
Ti6 O36 Ti2 106.72(16) . . ?
Ti2 O38 Ti3 154.7(3) . . ?
C28 O39 Ti2 138.1(4) . . ?
Ti2 O40 In1 139.11(17) . 3_666 ?
C42 O40 In1 85.2(3) . 3_666 ?
C42 O40 Ti2 133.1(4) . . ?
Ti6 O42 Ti4 160.3(2) . . ?
Ti2 O44 Ti5 100.17(17) . 3_666 ?
C20 O44 Ti2 126.3(5) . . ?
C20 O44 Ti5 128.5(5) . 3_666 ?
O6 N1 C45 117.8(6) . . ?
O16 N1 O6 123.8(5) . . ?
O16 N1 C45 118.3(6) . . ?
O12 N2 C37 117.5(6) . . ?
O21 N2 O12 123.3(7) . . ?
O21 N2 C37 119.2(7) . . ?
O1 N3 O43 123.5(7) . . ?
O1 N3 C9 120.7(7) . . ?
O43 N3 C9 115.8(8) . . ?
O28 N4 C35 117.4(6) . . ?
O35 N4 O28 123.6(6) . . ?
O35 N4 C35 119.0(7) . . ?
O9 N5 O37 121.1(8) . . ?
O9 N5 C19 121.5(8) . . ?
O37 N5 C19 117.4(7) . . ?
O10 N6 C10 118.0(5) . . ?
O41 N6 O10 122.6(4) . . ?
O41 N6 C10 119.4(5) . . ?
C17 C1 H1 119.4 . . ?
C17 C1 C36 121.3(5) . . ?
C36 C1 H1 119.4 . . ?
O5 C2 C7 119.9(5) . . ?
O19 C2 O5 119.0(5) . . ?
O19 C2 C7 121.0(5) . . ?
O24 C3 C7 123.2(5) . . ?
O24 C3 C31 119.2(5) . . ?
C31 C3 C7 117.5(5) . . ?
O34 C4 H4A 109.5 . . ?
O34 C4 H4B 109.5 . . ?
O34 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O23 C5 H5A 109.5 . . ?
O23 C5 H5B 109.5 . . ?
O23 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O17 C6 H6A 109.5 . . ?
O17 C6 H6B 109.5 . . ?
O17 C6 H6C 109.4 . . ?
H6A C6 H6B 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.4 . . ?
C3 C7 C2 120.8(5) . . ?
C15 C7 C2 119.9(5) . . ?
C15 C7 C3 119.2(6) . . ?
O13 C8 C29 123.9(5) . . ?
O13 C8 C32 117.8(5) . . ?
C29 C8 C32 118.2(5) . . ?
C15 C9 N3 118.0(7) . . ?
C15 C9 C33 120.6(6) . . ?
C33 C9 N3 121.4(7) . . ?
C40 C10 N6 120.3(5) . . ?
C46 C10 N6 118.3(5) . . ?
C46 C10 C40 121.3(4) . . ?
C18 C11 H11 119.5 . . ?
C37 C11 H11 119.5 . . ?
C37 C11 C18 121.0(5) . . ?
C21 C12 H12 120.3 . . ?
C35 C12 H12 120.3 . . ?
C35 C12 C21 119.4(6) . . ?
O4 C13 In2 55.1(3) . 3_666 ?
O4 C13 O29 116.6(5) . . ?
O4 C13 C29 121.2(4) . . ?
O29 C13 In2 61.5(3) . 3_666 ?
O29 C13 C29 122.2(5) . . ?
C29 C13 In2 176.3(4) . 3_666 ?
O20 C14 C24 123.3(4) . . ?
O20 C14 C30 118.2(5) . . ?
C30 C14 C24 118.5(4) . . ?
C7 C15 H15 119.2 . . ?
C9 C15 C7 121.6(6) . . ?
C9 C15 H15 119.2 . . ?
C19 C16 H16 120.1 . . ?
C26 C16 H16 120.1 . . ?
C26 C16 C19 119.9(6) . . ?
C1 C17 H17 119.5 . . ?
C1 C17 C37 121.0(6) . . ?
C37 C17 H17 119.5 . . ?
C11 C18 C36 120.0(5) . . ?
C11 C18 C41 119.9(5) . . ?
C36 C18 C41 120.1(5) . . ?
C16 C19 N5 120.6(6) . . ?
C27 C19 N5 121.3(6) . . ?
C27 C19 C16 118.1(7) . . ?
O44 C20 H20A 109.5 . . ?
O44 C20 H20B 109.5 . . ?
O44 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 C28 119.0(6) . . ?
C12 C21 C42 118.9(5) . . ?
C28 C21 C42 122.0(5) . . ?
C28 C22 H22 120.0 . . ?
C39 C22 H22 120.0 . . ?
C39 C22 C28 119.9(7) . . ?
O14 C23 In1 66.1(3) . 3_666 ?
O14 C23 C24 121.5(4) . . ?
O31 C23 In1 52.7(2) . 3_666 ?
O31 C23 O14 118.6(5) . . ?
O31 C23 C24 119.8(4) . . ?
C24 C23 In1 171.6(4) . 3_666 ?
C14 C24 C23 122.0(4) . . ?
C40 C24 C14 120.1(5) . . ?
C40 C24 C23 117.8(5) . . ?
O3 C25 In1 64.5(3) . . ?
O3 C25 O18 117.4(5) . . ?
O3 C25 C44 123.3(4) . . ?
O18 C25 In1 53.1(3) . . ?
O18 C25 C44 119.2(5) . . ?
C44 C25 In1 169.5(4) . . ?
C16 C26 H26 118.9 . . ?
C16 C26 C34 122.2(6) . . ?
C34 C26 H26 118.9 . . ?
C19 C27 H27 119.4 . . ?
C44 C27 C19 121.2(6) . . ?
C44 C27 H27 119.4 . . ?
O39 C28 C21 122.7(5) . . ?
O39 C28 C22 117.2(6) . . ?
C21 C28 C22 120.1(5) . . ?
C8 C29 C13 122.7(4) . . ?
C8 C29 C43 119.9(5) . . ?
C43 C29 C13 117.4(5) . . ?
C14 C30 H30 119.5 . . ?
C46 C30 C14 120.9(5) . . ?
C46 C30 H30 119.5 . . ?
C3 C31 H31 119.1 . . ?
C33 C31 C3 121.7(6) . . ?
C33 C31 H31 119.1 . . ?
C8 C32 H32 119.5 . . ?
C38 C32 C8 121.0(6) . . ?
C38 C32 H32 119.5 . . ?
C9 C33 H33 120.4 . . ?
C31 C33 C9 119.2(7) . . ?
C31 C33 H33 120.4 . . ?
O2 C34 C26 118.6(5) . . ?
O2 C34 C44 123.9(5) . . ?
C26 C34 C44 117.5(6) . . ?
C12 C35 N4 120.1(7) . . ?
C12 C35 C39 123.0(6) . . ?
C39 C35 N4 116.8(6) . . ?
O7 C36 C1 118.5(4) . . ?
O7 C36 C18 124.2(5) . . ?
C18 C36 C1 117.4(5) . . ?
C11 C37 N2 120.1(6) . . ?
C11 C37 C17 119.3(6) . . ?
C17 C37 N2 120.6(6) . . ?
C32 C38 H38 120.3 . . ?
C32 C38 C45 119.3(5) . . ?
C45 C38 H38 120.3 . . ?
C22 C39 C35 118.4(7) . . ?
C22 C39 H39 120.8 . . ?
C35 C39 H39 120.8 . . ?
C10 C40 C24 119.3(5) . . ?
C10 C40 H40 120.3 . . ?
C24 C40 H40 120.3 . . ?
O8 C41 O25 117.6(5) . . ?
O8 C41 C18 123.3(4) . . ?
O25 C41 C18 118.8(5) . . ?
O33 C42 C21 120.5(5) . . ?
O40 C42 O33 118.2(5) . . ?
O40 C42 C21 121.3(5) . . ?
C29 C43 H43 120.6 . . ?
C45 C43 C29 118.9(6) . . ?
C45 C43 H43 120.6 . . ?
C27 C44 C25 118.8(5) . . ?
C27 C44 C34 120.8(5) . . ?
C34 C44 C25 120.5(5) . . ?
C38 C45 N1 117.7(5) . . ?
C43 C45 N1 119.9(6) . . ?
C43 C45 C38 122.5(5) . . ?
C10 C46 C30 119.5(5) . . ?
C10 C46 H46 120.2 . . ?
C30 C46 H46 120.2 . . ?

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
In1 O3 C25 O18 -4.1(5) . . . . ?
In1 O3 C25 C44 172.0(6) . . . . ?
In1 O14 C23 O31 3.5(5) 3_666 . . . ?
In1 O14 C23 C24 -176.0(5) 3_666 . . . ?
In1 O18 C25 O3 4.6(6) . . . . ?
In1 O18 C25 C44 -171.6(5) . . . . ?
In1 O31 C23 O14 -4.0(6) 3_666 . . . ?
In1 O31 C23 C24 175.5(5) 3_666 . . . ?
In1 O33 C42 O40 -2.7(6) 3_666 . . . ?
In1 O33 C42 C21 174.8(4) 3_666 . . . ?
In1 O40 C42 O33 2.2(5) 3_666 . . . ?
In1 O40 C42 C21 -175.2(5) 3_666 . . . ?
In1 C25 C44 C27 -33(2) . . . . ?
In1 C25 C44 C34 147.1(19) . . . . ?
In2 O4 C13 O29 -2.9(5) 3_666 . . . ?
In2 O4 C13 C29 179.6(4) 3_666 . . . ?
In2 O5 C2 O19 5.0(6) . . . . ?
In2 O5 C2 C7 -172.6(5) . . . . ?
In2 O8 C41 O25 0.2(5) . . . . ?
In2 O8 C41 C18 174.2(6) . . . . ?
In2 O25 C41 O8 -0.2(6) . . . . ?
In2 O25 C41 C18 -174.5(5) . . . . ?
In2 O29 C13 O4 2.7(5) 3_666 . . . ?
In2 O29 C13 C29 -179.8(5) 3_666 . . . ?
Ti1 O7 C36 C1 154.6(4) . . . . ?
Ti1 O7 C36 C18 -25.3(9) . . . . ?
Ti1 O8 C41 O25 -164.0(4) . . . . ?
Ti1 O8 C41 C18 10.0(9) . . . . ?
Ti2 Ti5 O26 Ti1 160.1(5) 3_666 . . . ?
Ti2 Ti5 O27 Ti4 -61.4(6) 3_666 . . . ?
Ti2 O39 C28 C21 13.4(9) . . . . ?
Ti2 O39 C28 C22 -165.0(5) . . . . ?
Ti2 O40 C42 O33 166.0(4) . . . . ?
Ti2 O40 C42 C21 -11.4(8) . . . . ?
Ti3 Ti4 O27 Ti5 60.8(6) 3_666 . . . ?
Ti3 Ti4 O42 Ti6 -152.5(5) 3_666 . . . ?
Ti3 O19 C2 O5 -157.6(4) . . . . ?
Ti3 O19 C2 C7 19.9(9) . . . . ?
Ti3 O24 C3 C7 -15.6(10) . . . . ?
Ti3 O24 C3 C31 161.8(5) . . . . ?
Ti4 O13 C8 C29 9.9(9) . . . . ?
Ti4 O13 C8 C32 -169.6(4) . . . . ?
Ti4 O29 C13 In2 171.1(4) . . . 3_666 ?
Ti4 O29 C13 O4 173.9(4) . . . . ?
Ti4 O29 C13 C29 -8.7(8) . . . . ?
Ti5 O2 C34 C26 159.6(4) . . . . ?
Ti5 O2 C34 C44 -21.9(9) . . . . ?
Ti5 O3 C25 In1 -177.2(5) . . . . ?
Ti5 O3 C25 O18 178.7(4) . . . . ?
Ti5 O3 C25 C44 -5.3(9) . . . . ?
Ti6 O14 C23 In1 163.9(4) . . . 3_666 ?
Ti6 O14 C23 O31 167.4(4) . . . . ?
Ti6 O14 C23 C24 -12.1(8) . . . . ?
Ti6 O20 C14 C24 18.4(9) . . . . ?
Ti6 O20 C14 C30 -159.8(4) . . . . ?
O1 N3 C9 C15 -1.2(14) . . . . ?
O1 N3 C9 C33 179.2(10) . . . . ?
O2 Ti5 O26 Ti1 -37.1(6) . . . . ?
O2 Ti5 O27 Ti4 169.0(6) . . . . ?
O2 C34 C44 C25 1.2(9) . . . . ?
O2 C34 C44 C27 -178.9(7) . . . . ?
O3 Ti5 O26 Ti1 -118.1(6) . . . . ?
O3 C25 C44 C27 -168.9(7) . . . . ?
O3 C25 C44 C34 11.0(9) . . . . ?
O4 C13 C29 C8 172.5(5) . . . . ?
O4 C13 C29 C43 -5.7(8) . . . . ?
O5 C2 C7 C3 179.1(6) . . . . ?
O5 C2 C7 C15 -3.8(9) . . . . ?
O6 N1 C45 C38 1.6(10) . . . . ?
O6 N1 C45 C43 -177.5(7) . . . . ?
O7 Ti1 O26 Ti5 36.0(6) . . . . ?
O7 Ti1 O30 Ti6 -174.6(6) . . . . ?
O8 Ti1 O26 Ti5 117.0(6) . . . . ?
O9 N5 C19 C16 -0.4(18) . . . . ?
O9 N5 C19 C27 -179.8(11) . . . . ?
O10 N6 C10 C40 168.1(6) . . . . ?
O10 N6 C10 C46 -13.8(9) . . . . ?
O12 N2 C37 C11 179.5(11) . . . . ?
O12 N2 C37 C17 -4.0(17) . . . . ?
O13 Ti4 O27 Ti5 -170.7(6) . . . . ?
O13 Ti4 O42 Ti6 46.3(6) . . . . ?
O13 C8 C29 C13 5.5(9) . . . . ?
O13 C8 C29 C43 -176.3(5) . . . . ?
O13 C8 C32 C38 177.6(6) . . . . ?
O14 Ti6 O42 Ti4 -126.5(6) . . . . ?
O14 C23 C24 C14 2.2(9) . . . . ?
O14 C23 C24 C40 -179.6(5) . . . . ?
O16 N1 C45 C38 177.9(7) . . . . ?
O16 N1 C45 C43 -1.3(11) . . . . ?
O17 Ti1 O26 Ti5 157.4(7) . . . . ?
O17 Ti1 O30 Ti6 97.5(6) . . . . ?
O17 Ti3 O38 Ti2 -78.0(6) . . . . ?
O18 C25 C44 C27 7.1(10) . . . . ?
O18 C25 C44 C34 -173.0(6) . . . . ?
O19 C2 C7 C3 1.5(9) . . . . ?
O19 C2 C7 C15 178.7(6) . . . . ?
O20 Ti6 O30 Ti1 176.2(6) . . . . ?
O20 Ti6 O42 Ti4 -45.6(6) . . . . ?
O20 C14 C24 C23 -4.4(9) . . . . ?
O20 C14 C24 C40 177.6(5) . . . . ?
O20 C14 C30 C46 -176.1(5) . . . . ?
O21 N2 C37 C11 -0.7(17) . . . . ?
O21 N2 C37 C17 175.8(11) . . . . ?
O23 Ti3 O38 Ti2 79.1(6) . . . . ?
O23 Ti4 O27 Ti5 99.3(6) 3_666 . . . ?
O23 Ti4 O42 Ti6 160.2(5) 3_666 . . . ?
O24 Ti3 O38 Ti2 174.0(6) . . . . ?
O24 C3 C7 C2 -5.2(10) . . . . ?
O24 C3 C7 C15 177.6(6) . . . . ?
O24 C3 C31 C33 -176.2(6) . . . . ?
O26 Ti1 O30 Ti6 -76.7(6) . . . . ?
O26 Ti5 O27 Ti4 72.7(6) . . . . ?
O27 Ti4 O42 Ti6 -45.3(6) . . . . ?
O27 Ti5 O26 Ti1 55.5(6) . . . . ?
O28 N4 C35 C12 1.0(10) . . . . ?
O28 N4 C35 C39 179.7(7) . . . . ?
O29 Ti4 O42 Ti6 127.0(6) . . . . ?
O29 C13 C29 C8 -4.8(8) . . . . ?
O29 C13 C29 C43 177.0(5) . . . . ?
O30 Ti1 O26 Ti5 -55.3(6) . . . . ?
O30 Ti6 O42 Ti4 45.5(6) . . . . ?
O31 C23 C24 C14 -177.2(6) . . . . ?
O31 C23 C24 C40 0.9(9) . . . . ?
O32 Ti1 O26 Ti5 -157.5(6) 3_666 . . . ?
O32 Ti1 O30 Ti6 22.2(6) 3_666 . . . ?
O32 Ti3 O38 Ti2 1.3(6) 3_666 . . . ?
O32 Ti4 O27 Ti5 23.5(7) . . . . ?
O32 Ti4 O42 Ti6 -147.3(6) . . . . ?
O34 Ti2 O38 Ti3 79.5(6) . . . . ?
O34 Ti6 O30 Ti1 -97.2(6) . . . . ?
O34 Ti6 O42 Ti4 -157.5(6) . . . . ?
O35 N4 C35 C12 -178.7(7) . . . . ?
O35 N4 C35 C39 0.0(10) . . . . ?
O36 Ti2 O38 Ti3 -0.2(6) . . . . ?
O36 Ti5 O26 Ti1 156.4(6) 3_666 . . . ?
O36 Ti5 O27 Ti4 -24.3(7) 3_666 . . . ?
O36 Ti6 O30 Ti1 -22.1(6) . . . . ?
O36 Ti6 O42 Ti4 146.9(6) . . . . ?
O37 N5 C19 C16 -179.8(11) . . . . ?
O37 N5 C19 C27 0.8(17) . . . . ?
O39 Ti2 O38 Ti3 -176.5(6) . . . . ?
O41 N6 C10 C40 -10.2(9) . . . . ?
O41 N6 C10 C46 167.9(6) . . . . ?
O42 Ti4 O27 Ti5 -75.2(6) . . . . ?
O42 Ti6 O30 Ti1 78.5(6) . . . . ?
O43 N3 C9 C15 178.1(9) . . . . ?
O43 N3 C9 C33 -1.6(14) . . . . ?
O44 Ti2 O38 Ti3 -79.6(6) . . . . ?
O44 Ti5 O26 Ti1 -163.0(6) 3_666 . . . ?
O44 Ti5 O27 Ti4 -99.5(6) 3_666 . . . ?
N3 C9 C15 C7 -177.6(7) . . . . ?
N3 C9 C33 C31 179.2(8) . . . . ?
N4 C35 C39 C22 178.9(7) . . . . ?
N5 C19 C27 C44 -173.1(9) . . . . ?
N6 C10 C40 C24 -178.0(5) . . . . ?
N6 C10 C46 C30 179.2(6) . . . . ?
C1 C17 C37 N2 -175.6(9) . . . . ?
C1 C17 C37 C11 0.9(13) . . . . ?
C2 C7 C15 C9 -179.1(6) . . . . ?
C3 C7 C15 C9 -1.8(10) . . . . ?
C3 C31 C33 C9 -1.2(11) . . . . ?
C7 C3 C31 C33 1.4(10) . . . . ?
C8 C29 C43 C45 -0.7(9) . . . . ?
C8 C32 C38 C45 -1.8(10) . . . . ?
C11 C18 C36 O7 -177.3(6) . . . . ?
C11 C18 C36 C1 2.8(10) . . . . ?
C11 C18 C41 O8 -176.5(6) . . . . ?
C11 C18 C41 O25 -2.5(9) . . . . ?
C12 C21 C28 O39 177.9(5) . . . . ?
C12 C21 C28 C22 -3.8(9) . . . . ?
C12 C21 C42 O33 5.1(8) . . . . ?
C12 C21 C42 O40 -177.5(5) . . . . ?
C12 C35 C39 C22 -2.5(12) . . . . ?
C13 C29 C43 C45 177.6(6) . . . . ?
C14 C24 C40 C10 -0.4(9) . . . . ?
C14 C30 C46 C10 -2.2(9) . . . . ?
C15 C9 C33 C31 -0.5(12) . . . . ?
C16 C19 C27 C44 7.5(14) . . . . ?
C16 C26 C34 O2 -179.5(7) . . . . ?
C16 C26 C34 C44 1.9(10) . . . . ?
C17 C1 C36 O7 179.3(7) . . . . ?
C17 C1 C36 C18 -0.8(10) . . . . ?
C18 C11 C37 N2 177.7(9) . . . . ?
C18 C11 C37 C17 1.2(13) . . . . ?
C19 C16 C26 C34 1.2(12) . . . . ?
C19 C27 C44 C25 175.5(8) . . . . ?
C19 C27 C44 C34 -4.5(12) . . . . ?
C21 C12 C35 N4 179.7(6) . . . . ?
C21 C12 C35 C39 1.1(10) . . . . ?
C23 C24 C40 C10 -178.6(5) . . . . ?
C24 C14 C30 C46 5.6(9) . . . . ?
C26 C16 C19 N5 174.7(9) . . . . ?
C26 C16 C19 C27 -5.9(14) . . . . ?
C26 C34 C44 C25 179.7(6) . . . . ?
C26 C34 C44 C27 -0.4(10) . . . . ?
C28 C21 C42 O33 -178.1(5) . . . . ?
C28 C21 C42 O40 -0.8(9) . . . . ?
C28 C22 C39 C35 0.7(11) . . . . ?
C29 C8 C32 C38 -2.0(9) . . . . ?
C29 C43 C45 N1 175.8(6) . . . . ?
C29 C43 C45 C38 -3.3(10) . . . . ?
C30 C14 C24 C23 173.8(5) . . . . ?
C30 C14 C24 C40 -4.2(8) . . . . ?
C31 C3 C7 C2 177.4(6) . . . . ?
C31 C3 C7 C15 0.2(9) . . . . ?
C32 C8 C29 C13 -175.0(5) . . . . ?
C32 C8 C29 C43 3.2(8) . . . . ?
C32 C38 C45 N1 -174.6(6) . . . . ?
C32 C38 C45 C43 4.5(10) . . . . ?
C33 C9 C15 C7 2.0(12) . . . . ?
C35 C12 C21 C28 2.1(9) . . . . ?
C35 C12 C21 C42 178.9(6) . . . . ?
C36 C1 C17 C37 -1.1(12) . . . . ?
C36 C18 C41 O8 2.3(9) . . . . ?
C36 C18 C41 O25 176.2(6) . . . . ?
C37 C11 C18 C36 -3.0(11) . . . . ?
C37 C11 C18 C41 175.7(7) . . . . ?
C39 C22 C28 O39 -179.2(6) . . . . ?
C39 C22 C28 C21 2.4(10) . . . . ?
C40 C10 C46 C30 -2.7(9) . . . . ?
C41 C18 C36 O7 3.9(10) . . . . ?
C41 C18 C36 C1 -176.0(6) . . . . ?
C42 C21 C28 O39 1.1(9) . . . . ?
C42 C21 C28 C22 179.5(6) . . . . ?
C46 C10 C40 C24 4.0(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.495 -0.197 -0.523 4303.4 972.1 ?
2 0.015 0.239 0.059 9.4 24.6 ?
3 -0.015 0.761 0.941 9.4 25.0 ?
4 0.485 0.739 0.441 9.4 24.6 ?
5 0.515 0.261 0.559 9.4 25.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.259
_oxdiff_exptl_absorpt_empirical_full_min 0.284
####################################################################### 
# 
# 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_ti12in4-4ch3_auto
_database_code_depnum_ccdc_archive 'CCDC 2403474'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C106 H114 In4 O66 Ti12'
_chemical_formula_sum            'C106 H114 In4 O66 Ti12'
_chemical_formula_weight         3478.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h o n Ti In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1340 3.9100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3610 1.4660 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   26.2798(2)
_cell_length_b                   20.9981(2)
_cell_length_c                   31.0613(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.4470(10)
_cell_angle_gamma                90
_cell_volume                     16351.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52722
_cell_measurement_temperature    120.0(3)
_cell_measurement_theta_max      59.7570
_cell_measurement_theta_min      2.2810
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    6.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6952
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            109093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  -3.00   0.50    0.83    --   -0.62  94.00  38.00   50
  2  ω    -15.00  30.00   0.50    0.83    --   -0.62 -94.00 -71.00   90
  3  ω     84.00 123.00   0.50    3.31    --   76.66  94.00  38.00   78
  4  ω    -51.00 -25.00   0.50    3.31    --  -77.91  94.00  38.00   52
  5  ω   -132.00-106.00   0.50    3.31    --  -77.91 -94.00 -71.00   52
  6  ω   -105.00 -61.00   0.50    3.31    --  -77.91  94.00  38.00   88
  7  ω     -8.00  36.00   0.50    0.83    --   -0.62 -99.00 120.00   88
  8  ω    -20.00  72.00   0.50    0.83    --   -0.62  57.00  90.00  184
  9  ω      3.00  96.00   0.50    3.31    --   76.66 -57.00 -30.00  186
 10  ω    103.00 151.00   0.50    3.31    --   76.66  57.00   0.00   96
 11  ω     79.00 147.00   0.50    3.31    --   76.66 125.00  60.00  136
 12  ω     54.00  81.00   0.50    3.31    --   76.66 -94.00 -71.00   54
 13  ω     24.00  50.00   0.50    3.31    --   76.66 -94.00 -71.00   52
 14  ω     27.00 110.00   0.50    3.31    --   76.66-125.00 -60.00  166
 15  ω   -149.00 -70.00   0.50    3.31    --  -77.91 -38.00 -30.00  158
 16  ω    -69.00 -32.00   0.50    3.31    --  -77.91  38.00-120.00   74
 17  ω   -137.00 -82.00   0.50    3.31    --  -77.91-125.00 -30.00  110
 18  ω   -121.00 -96.00   0.50    3.31    --  -77.91 -99.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0067644000
_diffrn_orient_matrix_UB_12      0.0569517000
_diffrn_orient_matrix_UB_13      0.0203578000
_diffrn_orient_matrix_UB_21      -0.0340019000
_diffrn_orient_matrix_UB_22      -0.0166156000
_diffrn_orient_matrix_UB_23      0.0226580000
_diffrn_orient_matrix_UB_31      0.0406472000
_diffrn_orient_matrix_UB_32      -0.0233626000
_diffrn_orient_matrix_UB_33      0.0334035000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22614
_reflns_number_total             28871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.774
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1780
_refine_ls_number_reflns         28871
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.054
_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)+(0.0813P)²+46.8228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O32A-C106 = O56A-C108 = O64A-C55 = O66A-C109
 1.45 with sigma of 0.01
 O66A-H66A
 0.87 with sigma of 0.01
 O64A-H64A
 0.87 with sigma of 0.01
 O56A-H56A
 0.87 with sigma of 0.01
 O66B-C109
 1.48 with sigma of 0.01
 O32A-H32A
 0.87 with sigma of 0.01
 In4-O32B
 2.15 with sigma of 0.01
 C108-H56A
 1.937933 with sigma of 0.02
 In3-H66A
 2.862877 with sigma of 0.02
 C109-H66A
 1.926312 with sigma of 0.02
 C55-H64A
 2.017922 with sigma of 0.02
 In2-H64A
 2.758933 with sigma of 0.02
 In1-H56A
 2.814957 with sigma of 0.02
 C106-H32A
 1.958924 with sigma of 0.02
 In4-H32A
 2.770906 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O56A \\sim O56B \\sim C108: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
O66A \\sim O66B \\sim C109: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
O32A \\sim O32B \\sim C106: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
O56B \\sim C108: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O64A \\sim O64B \\sim C55: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O66B \\sim C109: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O64B \\sim C55: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C109) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 In1, O56A, C108
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In1, O56B, C108
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In3, O66A, C109
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In2, O64A, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In3, O66B, C109
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In4, O32B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In3, O66B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In2, O64B, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In1, O56B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In2, O64B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In4, O32A, C106
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O32A(0.5) H32A(0.5) O32B(0.5) H32B(0.5) H32C(0.5) O56A(0.5)
 H56A(0.5) O56B(0.5) H56B(0.5) H56C(0.5) O64A(0.5) H64A(0.5) O64B(0.5)
 H64B(0.5) H64C(0.5) O66A(0.5) H66A(0.5) O66B(0.5) H66B(0.5) H66C(0.5) C55(0.5)
 H55A(0.5) H55B(0.5) H55C(0.5) C106(0.5) H10J(0.5) H10K(0.5) H10L(0.5)
 C108(0.5) H10M(0.5) H10N(0.5) H10O(0.5) C109(0.5) H10P(0.5) H10Q(0.5) H10R(0.5)
 Fixed X: O64A(0.198371) H66A(0.482459)
 Fixed Y: O66B(0.09512)
 Fixed Z: O56A(0.280399) O66A(0.160501)
6.a Riding coordinates:
 C7(H7A,H7B,H7C)
6.b Rotating group:
 O32B(H32B,H32C), O44(H44A,H44B), O47(H47A,H47B), O49(H49A,H49B), O53(H53A,
 H53B), O56B(H56B,H56C), O64B(H64B,H64C), O66B(H66B,H66C)
6.c Me refined with riding coordinates:
 C47(H47C,H47D,H47E), C76(H76A,H76B,H76C), C98(H98A,H98B,H98C), C102(H10D,H10E,
 H10F), C108(H10M,H10N,H10O)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C9(H9), C13(H13), C15(H15), C17(H17), C20(H20), C21(H21),
 C28(H28), C29(H29), C35(H35), C36(H36), C43(H43), C45(H45), C48(H48), C49(H49),
  C57(H57), C62(H62), C65(H65), C66(H66), C71(H71), C72(H72), C78(H78),
 C81(H81), C83(H83), C84(H84), C85(H85), C86(H86), C88(H88), C90(H90), C91(H91),
  C93(H93), C95(H95), C107(H107)
6.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C33(H33A,H33B,
 H33C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C51(H51A,H51B,H51C), C53(H53C,
 H53D,H53E), C55(H55A,H55B,H55C), C60(H60A,H60B,H60C), C80(H80A,H80B,H80C),
 C82(H82A,H82B,H82C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C100(H10A,H10B,
 H10C), C104(H10G,H10H,H10I), C106(H10J,H10K,H10L), C109(H10P,H10Q,H10R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.54804(2) 0.69903(2) 0.24377(2) 0.04592(11) Uani 1 1 d D . . . .
In2 In 0.26790(2) 0.48022(2) 0.19613(2) 0.05536(13) Uani 1 1 d D . . . .
In3 In 0.48568(2) 0.19508(2) 0.16342(2) 0.05600(12) Uani 1 1 d D . . . .
In4 In 0.67161(2) 0.37186(2) 0.40670(2) 0.05111(12) Uani 1 1 d D . . . .
Ti1 Ti 0.45822(4) 0.54799(4) 0.18001(4) 0.0413(2) Uani 1 1 d . . . . .
Ti2 Ti 0.52251(4) 0.32343(5) 0.31924(4) 0.0523(3) Uani 1 1 d . . . . .
Ti3 Ti 0.39325(4) 0.35777(5) 0.25454(4) 0.0493(3) Uani 1 1 d . . . . .
Ti4 Ti 0.59790(3) 0.50963(4) 0.25277(4) 0.0409(2) Uani 1 1 d . . . . .
Ti5 Ti 0.50386(4) 0.39796(6) 0.39956(4) 0.0575(3) Uani 1 1 d . . . . .
Ti6 Ti 0.41783(4) 0.53280(5) 0.28067(4) 0.0452(2) Uani 1 1 d . . . . .
Ti7 Ti 0.43680(4) 0.38706(5) 0.15539(4) 0.0537(3) Uani 1 1 d . . . . .
Ti8 Ti 0.57720(4) 0.34914(4) 0.22741(4) 0.0466(2) Uani 1 1 d . . . . .
Ti9 Ti 0.53785(4) 0.37930(5) 0.12487(4) 0.0534(3) Uani 1 1 d . . . . .
Ti10 Ti 0.56054(4) 0.54687(4) 0.15137(4) 0.0448(2) Uani 1 1 d . . . . .
Ti11 Ti 0.37100(4) 0.43507(5) 0.33178(4) 0.0550(3) Uani 1 1 d . . . . .
Ti12 Ti 0.54629(4) 0.49834(5) 0.34662(4) 0.0438(2) Uani 1 1 d . . . . .
O32 O 0.40635(17) 0.19752(18) 0.11652(16) 0.0584(11) Uani 1 1 d . . . . .
O2 O 0.41628(14) 0.62543(17) 0.28261(14) 0.0482(9) Uani 1 1 d . . . . .
O1 O 0.70373(18) 0.4656(2) 0.42837(19) 0.0765(15) Uani 1 1 d . . . . .
O4 O 0.55913(18) 0.35838(19) 0.07418(15) 0.0604(11) Uani 1 1 d . . . . .
O5 O 0.60291(13) 0.60699(17) 0.26970(13) 0.0432(8) Uani 1 1 d . . . . .
O6 O 0.58879(16) 0.3797(2) 0.43077(16) 0.0638(12) Uani 1 1 d . . . . .
O7 O 0.64415(14) 0.31111(16) 0.26425(15) 0.0508(10) Uani 1 1 d . . . . .
O8 O 0.32322(17) 0.4273(2) 0.36630(17) 0.0666(12) Uani 1 1 d . . . . .
O9 O 0.47337(14) 0.64294(16) 0.20142(13) 0.0447(9) Uani 1 1 d . . . . .
O10 O 0.36123(15) 0.38587(19) 0.11948(15) 0.0576(11) Uani 1 1 d . . . . .
O11 O 0.53431(13) 0.53295(16) 0.20312(12) 0.0396(8) Uani 1 1 d . . . . .
O12 O 0.35572(15) 0.34983(19) 0.30344(16) 0.0587(11) Uani 1 1 d . . . . .
O13 O 0.62770(14) 0.53362(17) 0.19923(14) 0.0450(9) Uani 1 1 d . . . . .
O14 O 0.52663(16) 0.23130(18) 0.30977(16) 0.0602(11) Uani 1 1 d . . . . .
O15 O 0.39823(14) 0.44336(17) 0.28029(14) 0.0475(9) Uani 1 1 d . . . . .
O16 O 0.29826(15) 0.4596(2) 0.28011(17) 0.0618(12) Uani 1 1 d . . . . .
O17 O 0.48087(14) 0.53312(17) 0.32438(13) 0.0465(9) Uani 1 1 d . . . . .
O18 O 0.54371(15) 0.34769(19) 0.27084(15) 0.0541(10) Uani 1 1 d . . . . .
O19 O 0.60586(14) 0.42717(17) 0.23980(14) 0.0462(9) Uani 1 1 d . . . . .
O20 O 0.55288(16) 0.74429(17) 0.18156(14) 0.0523(10) Uani 1 1 d . . . . .
O21 O 0.51317(14) 0.37035(16) 0.17830(14) 0.0453(9) Uani 1 1 d . . . . .
O22 O 0.36934(15) 0.27581(19) 0.22771(17) 0.0611(12) Uani 1 1 d . . . . .
O23 O 0.66997(14) 0.51012(17) 0.29553(14) 0.0471(9) Uani 1 1 d . . . . .
O24 O 0.63497(17) 0.70273(18) 0.27148(17) 0.0628(12) Uani 1 1 d . . . . .
O25 O 0.46515(15) 0.74109(17) 0.22049(14) 0.0489(9) Uani 1 1 d . . . . .
O26 O 0.46106(15) 0.38798(18) 0.09710(14) 0.0523(10) Uani 1 1 d . . . . .
O27 O 0.34151(13) 0.54781(17) 0.23468(14) 0.0473(9) Uani 1 1 d . . . . .
O28 O 0.50323(17) 0.3781(2) 0.45823(15) 0.0596(11) Uani 1 1 d . . . . .
O29 O 0.52724(14) 0.40832(18) 0.34640(14) 0.0489(9) Uani 1 1 d . . . . .
O30 O 0.21599(16) 0.4550(2) 0.23804(18) 0.0639(12) Uani 1 1 d . . . . .
O31 O 0.62387(14) 0.46972(17) 0.38166(13) 0.0470(9) Uani 1 1 d . . . . .
O32A O 0.7605(4) 0.3584(9) 0.4423(4) 0.052(2) Uani 0.5 1 d D U P A 1
H32A H 0.7718(14) 0.367(3) 0.4708(9) 0.078 Uiso 0.5 1 d D U P B 1
O32B O 0.7568(4) 0.3548(9) 0.4287(4) 0.053(2) Uani 0.5 1 d D U P A 2
H32B H 0.789107 0.384305 0.450676 0.079 Uiso 0.5 1 d R U P A 2
H32C H 0.780240 0.314732 0.420875 0.079 Uiso 0.5 1 d R U P A 2
O33 O 0.57703(14) 0.58337(17) 0.36437(13) 0.0478(9) Uani 1 1 d . . . . .
O34 O 0.45139(14) 0.32096(18) 0.29049(15) 0.0526(10) Uani 1 1 d . . . . .
O35 O 0.55363(18) 0.46529(19) 0.12707(15) 0.0573(10) Uani 1 1 d . . . . .
O36 O 0.25928(14) 0.57951(19) 0.21298(16) 0.0560(11) Uani 1 1 d . . . . .
O37 O 0.43668(14) 0.47304(17) 0.15149(14) 0.0493(9) Uani 1 1 d . . . . .
O38 O 0.24123(15) 0.38944(19) 0.15921(16) 0.0572(11) Uani 1 1 d . . . . .
O39 O 0.56965(15) 0.64223(17) 0.18009(14) 0.0475(9) Uani 1 1 d . . . . .
O40 O 0.31793(14) 0.38642(18) 0.21126(15) 0.0552(11) Uani 1 1 d . . . . .
O41 O 0.48595(15) 0.57194(17) 0.12653(13) 0.0472(9) Uani 1 1 d . . . . .
O42 O 0.67809(16) 0.26975(19) 0.39624(15) 0.0582(11) Uani 1 1 d . . . . .
O43 O 0.42723(15) 0.28884(17) 0.14826(14) 0.0512(10) Uani 1 1 d . . . . .
O44 O 0.45803(16) 0.20418(19) 0.22420(16) 0.0580(11) Uani 1 1 d . . . . .
H44A H 0.484659 0.215589 0.247479 0.087 Uiso 1 1 d R U . . .
H44B H 0.435330 0.235725 0.220530 0.087 Uiso 1 1 d R U . . .
O45 O 0.44629(15) 0.52494(18) 0.23339(14) 0.0497(9) Uani 1 1 d . . . . .
O46 O 0.51717(17) 0.27749(19) 0.11933(15) 0.0581(11) Uani 1 1 d . . . . .
O47 O 0.51987(15) 0.66601(17) 0.29967(14) 0.0470(9) Uani 1 1 d . . . . .
H47A H 0.542215 0.638059 0.315925 0.070 Uiso 1 1 d R U . . .
H47B H 0.490035 0.644749 0.289085 0.070 Uiso 1 1 d R U . . .
O48 O 0.60248(15) 0.30965(18) 0.35821(16) 0.0572(11) Uani 1 1 d . . . . .
O49 O 0.68550(15) 0.38995(19) 0.33977(15) 0.0538(10) Uani 1 1 d . . . . .
H49A H 0.664965 0.365059 0.319247 0.081 Uiso 1 1 d R U . . .
H49B H 0.674935 0.428361 0.330454 0.081 Uiso 1 1 d R U . . .
O50 O 0.52974(15) 0.4854(2) 0.40818(14) 0.0536(10) Uani 1 1 d . . . . .
O51 O 0.60270(15) 0.34788(17) 0.16960(15) 0.0521(10) Uani 1 1 d . . . . .
O52 O 0.50464(16) 0.30948(19) 0.38037(16) 0.0597(11) Uani 1 1 d . . . . .
O53 O 0.31273(15) 0.48943(19) 0.14642(15) 0.0555(10) Uani 1 1 d . . . . .
H53A H 0.337664 0.518216 0.155539 0.083 Uiso 1 1 d R U . . .
H53B H 0.330164 0.454172 0.145684 0.083 Uiso 1 1 d R U . . .
O54 O 0.55819(17) 0.15041(19) 0.20623(17) 0.0653(12) Uani 1 1 d . . . . .
O55 O 0.55731(15) 0.25240(17) 0.21215(15) 0.0546(10) Uani 1 1 d . . . . .
O56A O 0.5628(8) 0.7911(12) 0.280399 0.0652(13) Uani 0.5 1 d D U P C 1
H56A H 0.591(3) 0.815(4) 0.283(5) 0.098 Uiso 0.5 1 d D U P D 1
O56B O 0.5619(8) 0.7898(13) 0.2781(3) 0.0651(13) Uani 0.5 1 d . U P C 2
H56B H 0.559825 0.797370 0.306128 0.098 Uiso 0.5 1 d R U P C 2
H56C H 0.571913 0.827815 0.269285 0.098 Uiso 0.5 1 d R U P C 2
O57 O 0.42558(15) 0.38581(19) 0.21139(15) 0.0541(10) Uani 1 1 d . . . . .
O58 O 0.43208(17) 0.4155(2) 0.37597(16) 0.0610(11) Uani 1 1 d . . . . .
O59 O 0.38717(14) 0.58276(17) 0.15091(14) 0.0483(9) Uani 1 1 d . . . . .
O60 O 0.66363(17) 0.3442(2) 0.47322(15) 0.0620(11) Uani 1 1 d . . . . .
O61 O 0.58214(16) 0.58988(18) 0.10681(14) 0.0520(10) Uani 1 1 d . . . . .
O62 O 0.5189(2) 0.1769(2) 0.10723(17) 0.0688(12) Uani 1 1 d . . . . .
O63 O 0.56093(15) 0.49457(18) 0.29301(14) 0.0500(9) Uani 1 1 d . . . . .
O64A O 0.198371 0.5163(12) 0.1407(8) 0.085(2) Uani 0.5 1 d D U P E 1
H64A H 0.185(5) 0.553(5) 0.145(3) 0.128 Uiso 0.5 1 d D U P F 1
O64B O 0.1979(4) 0.5101(13) 0.1433(9) 0.085(2) Uani 0.5 1 d . U P E 2
H64B H 0.166216 0.523239 0.146506 0.128 Uiso 0.5 1 d R U P E 2
H64C H 0.192954 0.512604 0.112926 0.128 Uiso 0.5 1 d R U P E 2
O65 O 0.38088(15) 0.52748(19) 0.33136(15) 0.0530(10) Uani 1 1 d . . . . .
O66A O 0.4641(7) 0.0925(4) 0.160501 0.093(2) Uani 0.5 1 d D U P G 1
H66A H 0.482459 0.0597(9) 0.1560(18) 0.140 Uiso 0.5 1 d D U P H 1
O66B O 0.4605(8) 0.095120 0.1639(5) 0.093(2) Uani 0.5 1 d . U P G 2
H66B H 0.465423 0.062489 0.193743 0.139 Uiso 0.5 1 d R U P G 2
H66C H 0.439779 0.061971 0.135243 0.139 Uiso 0.5 1 d R U P G 2
C1 C 0.6329(3) 0.6732(3) 0.3829(3) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.603116 0.699863 0.369493 0.088 Uiso 1 1 calc R U . . .
C2 C 0.2595(3) 0.2596(3) 0.0340(2) 0.0609(17) Uani 1 1 d . . . . .
H2 H 0.236080 0.230958 0.013804 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6694(3) 0.5684(3) 0.4056(3) 0.0657(19) Uani 1 1 d . . . . .
C5 C 0.4575(3) 0.6028(5) 0.0856(3) 0.091(3) Uani 1 1 d . . . . .
H5A H 0.419452 0.592872 0.078475 0.136 Uiso 1 1 calc R U . . .
H5B H 0.470835 0.587785 0.061134 0.136 Uiso 1 1 calc R U . . .
H5C H 0.462700 0.648925 0.089121 0.136 Uiso 1 1 calc R U . . .
C6 C 0.4434(2) 0.6928(2) 0.1989(2) 0.0433(13) Uani 1 1 d . . . . .
C7 C 0.1916(3) 0.3465(4) 0.0048(3) 0.086(2) Uani 1 1 d . . . . .
H7A H 0.180656 0.320913 -0.022854 0.128 Uiso 1 1 d R U . . .
H7B H 0.194645 0.391243 -0.002984 0.128 Uiso 1 1 d R U . . .
H7C H 0.164896 0.342393 0.020906 0.128 Uiso 1 1 d R U . . .
C8 C 0.5626(2) 0.6958(3) 0.1597(2) 0.0482(14) Uani 1 1 d . . . . .
C9 C 0.5464(3) 0.1227(3) 0.3132(3) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.512076 0.114661 0.292648 0.086 Uiso 1 1 calc R U . . .
C10 C 0.3874(2) 0.6929(2) 0.1718(2) 0.0445(13) Uani 1 1 d . . . . .
C11 C 0.6829(3) 0.7007(3) 0.4007(3) 0.089(3) Uani 1 1 d . . . . .
C12 C 0.3935(2) 0.2541(3) 0.1193(2) 0.0483(13) Uani 1 1 d . . . . .
C13 C 0.7150(3) 0.1350(3) 0.2876(3) 0.083(3) Uani 1 1 d . . . . .
H13 H 0.731521 0.094385 0.293896 0.099 Uiso 1 1 calc R U . . .
C14 C 0.3428(2) 0.2792(3) 0.0909(2) 0.0472(13) Uani 1 1 d . . . . .
C15 C 0.5943(6) 0.2030(4) 0.0080(4) 0.147(6) Uani 1 1 d . . . . .
H15 H 0.601510 0.167485 -0.008158 0.176 Uiso 1 1 calc R U . . .
C16 C 0.6657(2) 0.2533(2) 0.2704(2) 0.0462(13) Uani 1 1 d . . . . .
C17 C 0.1618(3) 0.4150(3) 0.3496(3) 0.077(2) Uani 1 1 d . . . . .
H17 H 0.124742 0.412610 0.346386 0.093 Uiso 1 1 calc R U . . .
C18 C 0.5663(2) 0.7022(3) 0.1145(2) 0.0478(13) Uani 1 1 d . . . . .
C19 C 0.8020(3) 0.5784(4) 0.3419(3) 0.075(2) Uani 1 1 d . . . . .
C20 C 0.7192(2) 0.2470(3) 0.2968(2) 0.0488(14) Uani 1 1 d . . . . .
H20 H 0.738781 0.284198 0.309066 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7405(3) 0.6631(3) 0.3110(3) 0.0686(19) Uani 1 1 d . . . . .
H21 H 0.733693 0.707112 0.304616 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3077(2) 0.5922(3) 0.2329(2) 0.0491(14) Uani 1 1 d . . . . .
C23 C 0.5810(3) 0.0716(3) 0.3296(3) 0.087(3) Uani 1 1 d . . . . .
C24 C 0.3773(2) 0.6689(3) 0.27538(19) 0.0434(12) Uani 1 1 d . . . . .
C25 C 0.3936(4) 0.5662(4) 0.3707(3) 0.085(2) Uani 1 1 d . . . . .
H25A H 0.431539 0.561803 0.387191 0.127 Uiso 1 1 calc R U . . .
H25B H 0.372208 0.552726 0.390127 0.127 Uiso 1 1 calc R U . . .
H25C H 0.385641 0.610841 0.362016 0.127 Uiso 1 1 calc R U . . .
C26 C 0.3623(2) 0.6381(3) 0.14937(19) 0.0449(13) Uani 1 1 d . . . . .
C27 C 0.5621(4) 0.0044(4) 0.3160(5) 0.138(5) Uani 1 1 d . . . . .
H27A H 0.562316 -0.003555 0.285007 0.206 Uiso 1 1 calc R U . . .
H27B H 0.525782 -0.000919 0.317952 0.206 Uiso 1 1 calc R U . . .
H27C H 0.585953 -0.025918 0.336412 0.206 Uiso 1 1 calc R U . . .
C28 C 0.3906(2) 0.7297(3) 0.2914(2) 0.0452(13) Uani 1 1 d . . . . .
H28 H 0.426806 0.739130 0.306873 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2351(3) 0.1932(3) 0.1417(2) 0.0625(17) Uani 1 1 d . . . . .
H29 H 0.204773 0.173663 0.121274 0.075 Uiso 1 1 calc R U . . .
C30 C 0.5779(2) 0.6502(3) 0.0905(2) 0.0473(13) Uani 1 1 d . . . . .
C31 C 0.5559(3) 0.2452(3) 0.0631(3) 0.0678(18) Uani 1 1 d . . . . .
C32 C 0.6150(2) 0.3541(3) 0.4671(2) 0.0504(14) Uani 1 1 d . . . . .
C33 C 0.6727(2) 0.5021(3) 0.1920(3) 0.0601(16) Uani 1 1 d . . . . .
H33A H 0.704145 0.509116 0.218053 0.090 Uiso 1 1 calc R U . . .
H33B H 0.679258 0.519353 0.164803 0.090 Uiso 1 1 calc R U . . .
H33C H 0.665405 0.456385 0.188074 0.090 Uiso 1 1 calc R U . . .
C34 C 0.3290(2) 0.3438(3) 0.0923(2) 0.0508(14) Uani 1 1 d . . . . .
C35 C 0.1784(3) 0.4268(3) 0.3115(3) 0.072(2) Uani 1 1 d . . . . .
H35 H 0.152926 0.432028 0.282726 0.087 Uiso 1 1 calc R U . . .
C36 C 0.2379(2) 0.2580(3) 0.1454(2) 0.0544(15) Uani 1 1 d . . . . .
H36 H 0.209229 0.283199 0.127693 0.065 Uiso 1 1 calc R U . . .
C37 C 0.8017(3) 0.1836(3) 0.3333(3) 0.077(2) Uani 1 1 d . . . . .
H37A H 0.803863 0.164675 0.362603 0.116 Uiso 1 1 calc R U . . .
H37B H 0.817896 0.226100 0.337844 0.116 Uiso 1 1 calc R U . . .
H37C H 0.820868 0.156623 0.317555 0.116 Uiso 1 1 calc R U . . .
C38 C 0.5833(2) 0.1998(2) 0.2228(2) 0.0498(14) Uani 1 1 d . . . . .
C39 C 0.1984(3) 0.4068(4) 0.3917(4) 0.084(2) Uani 1 1 d . . . . .
C40 C 0.6438(2) 0.6441(3) 0.2786(2) 0.0493(14) Uani 1 1 d . . . . .
C41 C 0.6480(3) 0.3204(4) 0.1628(3) 0.079(2) Uani 1 1 d . . . . .
H41A H 0.677843 0.323367 0.190695 0.119 Uiso 1 1 calc R U . . .
H41B H 0.657146 0.342875 0.138524 0.119 Uiso 1 1 calc R U . . .
H41C H 0.640881 0.275477 0.154553 0.119 Uiso 1 1 calc R U . . .
C42 C 0.2801(2) 0.3564(3) 0.1810(2) 0.0521(15) Uani 1 1 d . . . . .
C43 C 0.7909(3) 0.6434(4) 0.3316(3) 0.086(3) Uani 1 1 d . . . . .
H43 H 0.819185 0.673561 0.339235 0.103 Uiso 1 1 calc R U . . .
C44 C 0.2819(2) 0.2876(3) 0.1746(2) 0.0505(14) Uani 1 1 d . . . . .
C45 C 0.6633(3) 0.1387(3) 0.2614(3) 0.076(2) Uani 1 1 d . . . . .
H45 H 0.644367 0.100937 0.249502 0.091 Uiso 1 1 calc R U . . .
C46 C 0.3582(2) 0.7491(3) 0.1702(2) 0.0549(15) Uani 1 1 d . . . . .
C47 C 0.8580(3) 0.5579(4) 0.3652(4) 0.100(3) Uani 1 1 d . . . . .
H47C H 0.881561 0.595209 0.370795 0.149 Uiso 1 1 calc R U . . .
H47D H 0.859618 0.537685 0.394013 0.149 Uiso 1 1 calc R U . . .
H47E H 0.869625 0.527524 0.346133 0.149 Uiso 1 1 calc R U . . .
C48 C 0.5608(2) 0.7626(3) 0.0939(2) 0.0546(15) Uani 1 1 d . . . . .
H48 H 0.552455 0.798180 0.109348 0.066 Uiso 1 1 calc R U . . .
C49 C 0.5695(4) 0.1936(3) 0.0393(3) 0.099(3) Uani 1 1 d . . . . .
H49 H 0.560792 0.151461 0.045711 0.119 Uiso 1 1 calc R U . . .
C50 C 0.3239(2) 0.6550(3) 0.2522(2) 0.0435(13) Uani 1 1 d . . . . .
C51 C 0.5107(4) 0.2725(8) 0.5978(3) 0.145(6) Uani 1 1 d . . . . .
H51A H 0.528292 0.233726 0.612696 0.217 Uiso 1 1 calc R U . . .
H51B H 0.473318 0.263103 0.581684 0.217 Uiso 1 1 calc R U . . .
H51C H 0.512446 0.305429 0.620564 0.217 Uiso 1 1 calc R U . . .
C52 C 0.5295(3) 0.2323(3) 0.0973(2) 0.0585(16) Uani 1 1 d . . . . .
C53 C 0.6902(4) 0.7713(4) 0.3972(5) 0.142(5) Uani 1 1 d . . . . .
H53C H 0.691171 0.791637 0.425815 0.213 Uiso 1 1 calc R U . . .
H53D H 0.660431 0.788707 0.372906 0.213 Uiso 1 1 calc R U . . .
H53E H 0.723782 0.779656 0.390543 0.213 Uiso 1 1 calc R U . . .
C54 C 0.2497(2) 0.4487(3) 0.2768(3) 0.0596(17) Uani 1 1 d . . . . .
C55 C 0.1734(6) 0.4849(7) 0.0979(6) 0.086(2) Uani 0.5 1 d D U P E 1
H55A H 0.145670 0.512506 0.078898 0.129 Uiso 0.5 1 calc R U P E 1
H55B H 0.157385 0.444670 0.103366 0.129 Uiso 0.5 1 calc R U P E 1
H55C H 0.200375 0.476173 0.082696 0.129 Uiso 0.5 1 calc R U P E 1
C56 C 0.6982(2) 0.6199(3) 0.2988(3) 0.0594(17) Uani 1 1 d . . . . .
C57 C 0.2802(2) 0.3643(3) 0.0641(2) 0.0574(16) Uani 1 1 d . . . . .
H57 H 0.270553 0.407757 0.064854 0.069 Uiso 1 1 calc R U . . .
C58 C 0.2702(3) 0.4233(3) 0.3597(3) 0.0637(18) Uani 1 1 d . . . . .
C59 C 0.5613(2) 0.1853(3) 0.3264(2) 0.0541(15) Uani 1 1 d . . . . .
C60 C 0.3694(3) 0.8422(3) 0.3065(3) 0.0660(18) Uani 1 1 d . . . . .
H60A H 0.385770 0.837493 0.339147 0.099 Uiso 1 1 calc R U . . .
H60B H 0.337939 0.869709 0.300752 0.099 Uiso 1 1 calc R U . . .
H60C H 0.395171 0.861284 0.293176 0.099 Uiso 1 1 calc R U . . .
C61 C 0.3529(2) 0.7776(3) 0.2857(2) 0.0497(14) Uani 1 1 d . . . . .
C62 C 0.2521(3) 0.4110(3) 0.3959(3) 0.076(2) Uani 1 1 d . . . . .
H62 H 0.277302 0.405110 0.424757 0.091 Uiso 1 1 calc R U . . .
C63 C 0.5344(3) 0.3482(3) 0.4945(2) 0.0551(15) Uani 1 1 d . . . . .
C64 C 0.2764(3) 0.1562(3) 0.1678(2) 0.0645(17) Uani 1 1 d . . . . .
C65 C 0.3071(3) 0.2377(3) 0.0617(2) 0.0571(15) Uani 1 1 d . . . . .
H65 H 0.315882 0.193917 0.061080 0.069 Uiso 1 1 calc R U . . .
C66 C 0.7601(2) 0.5353(3) 0.3298(3) 0.0638(18) Uani 1 1 d . . . . .
H66 H 0.767027 0.491463 0.336874 0.077 Uiso 1 1 calc R U . . .
C67 C 0.6374(2) 0.1983(3) 0.2517(2) 0.0515(14) Uani 1 1 d . . . . .
C68 C 0.7441(2) 0.1889(3) 0.3053(3) 0.0638(18) Uani 1 1 d . . . . .
C69 C 0.2789(2) 0.6970(3) 0.1229(3) 0.0623(17) Uani 1 1 d . . . . .
C70 C 0.2333(2) 0.4309(3) 0.3164(3) 0.0602(18) Uani 1 1 d . . . . .
C71 C 0.2859(2) 0.7038(3) 0.2456(2) 0.0505(14) Uani 1 1 d . . . . .
H71 H 0.249653 0.695099 0.229793 0.061 Uiso 1 1 calc R U . . .
C72 C 0.6163(3) 0.3025(4) 0.5397(2) 0.071(2) Uani 1 1 d . . . . .
H72 H 0.653133 0.293826 0.544648 0.085 Uiso 1 1 calc R U . . .
C73 C 0.3044(3) 0.7508(3) 0.1456(2) 0.0615(17) Uani 1 1 d . . . . .
C74 C 0.5388(3) 0.2960(5) 0.5646(2) 0.085(2) Uani 1 1 d . . . . .
C75 C 0.2449(3) 0.3230(3) 0.0348(2) 0.0586(16) Uani 1 1 d . . . . .
C76 C 0.3481(4) 0.2927(4) 0.3246(3) 0.089(3) Uani 1 1 d . . . . .
H76A H 0.341183 0.257898 0.302569 0.134 Uiso 1 1 calc R U . . .
H76B H 0.380227 0.283166 0.349481 0.134 Uiso 1 1 calc R U . . .
H76C H 0.317617 0.297463 0.336306 0.134 Uiso 1 1 calc R U . . .
C77 C 0.6317(2) 0.2602(3) 0.3704(2) 0.0497(14) Uani 1 1 d . . . . .
C78 C 0.5961(4) 0.3152(4) 0.0211(3) 0.095(3) Uani 1 1 d . . . . .
H78 H 0.605276 0.357069 0.014592 0.114 Uiso 1 1 calc R U . . .
C79 C 0.3250(2) 0.2508(3) 0.1996(2) 0.0519(14) Uani 1 1 d . . . . .
C80 C 0.5891(4) 0.7283(4) -0.0159(3) 0.081(2) Uani 1 1 d . . . . .
H80A H 0.626569 0.719069 -0.012712 0.121 Uiso 1 1 calc R U . . .
H80B H 0.580890 0.772222 -0.026312 0.121 Uiso 1 1 calc R U . . .
H80C H 0.566206 0.698949 -0.037809 0.121 Uiso 1 1 calc R U . . .
C81 C 0.3084(2) 0.6421(3) 0.1245(2) 0.0518(14) Uani 1 1 d . . . . .
H81 H 0.291457 0.605727 0.108169 0.062 Uiso 1 1 calc R U . . .
C82 C 0.2204(3) 0.6977(4) 0.0974(3) 0.097(3) Uani 1 1 d . . . . .
H82A H 0.199630 0.687979 0.118023 0.146 Uiso 1 1 calc R U . . .
H82B H 0.212986 0.665666 0.073341 0.146 Uiso 1 1 calc R U . . .
H82C H 0.210378 0.739930 0.084065 0.146 Uiso 1 1 calc R U . . .
C83 C 0.3005(2) 0.7637(3) 0.2617(2) 0.0556(15) Uani 1 1 d . . . . .
H83 H 0.274290 0.796358 0.256396 0.067 Uiso 1 1 calc R U . . .
C84 C 0.5926(3) 0.2826(5) 0.5706(3) 0.095(3) Uani 1 1 d . . . . .
H84 H 0.612656 0.259494 0.596462 0.114 Uiso 1 1 calc R U . . .
C85 C 0.5848(2) 0.6605(3) 0.0487(2) 0.0566(15) Uani 1 1 d . . . . .
H85 H 0.593612 0.625479 0.032931 0.068 Uiso 1 1 calc R U . . .
C86 C 0.7196(3) 0.5972(4) 0.4245(3) 0.087(3) Uani 1 1 d . . . . .
H86 H 0.749541 0.571459 0.439309 0.104 Uiso 1 1 calc R U . . .
C87 C 0.5792(2) 0.7201(3) 0.0292(2) 0.0596(17) Uani 1 1 d . . . . .
C88 C 0.6311(3) 0.0839(3) 0.3589(4) 0.096(3) Uani 1 1 d . . . . .
H88 H 0.654796 0.049470 0.370192 0.115 Uiso 1 1 calc R U . . .
C89 C 0.6252(2) 0.6076(3) 0.3841(2) 0.0590(16) Uani 1 1 d . . . . .
C90 C 0.7259(3) 0.6615(4) 0.4219(4) 0.105(3) Uani 1 1 d . . . . .
H90 H 0.760115 0.679873 0.434836 0.126 Uiso 1 1 calc R U . . .
C91 C 0.3212(2) 0.1854(3) 0.1956(2) 0.0599(17) Uani 1 1 d . . . . .
H91 H 0.350164 0.159937 0.212468 0.072 Uiso 1 1 calc R U . . .
C92 C 0.2713(4) 0.0846(3) 0.1670(3) 0.089(3) Uani 1 1 d . . . . .
H92A H 0.281738 0.067525 0.141512 0.133 Uiso 1 1 calc R U . . .
H92B H 0.234238 0.072791 0.163696 0.133 Uiso 1 1 calc R U . . .
H92C H 0.294622 0.066920 0.195240 0.133 Uiso 1 1 calc R U . . .
C93 C 0.5107(3) 0.3274(3) 0.5265(2) 0.0628(17) Uani 1 1 d . . . . .
H93 H 0.473852 0.335452 0.521705 0.075 Uiso 1 1 calc R U . . .
C94 C 0.4940(5) 0.2527(4) 0.3987(3) 0.106(3) Uani 1 1 d . . . . .
H94A H 0.480940 0.221250 0.374582 0.159 Uiso 1 1 calc R U . . .
H94B H 0.466722 0.259843 0.413895 0.159 Uiso 1 1 calc R U . . .
H94C H 0.526654 0.236850 0.420557 0.159 Uiso 1 1 calc R U . . .
C95 C 0.6471(3) 0.1449(3) 0.3721(3) 0.075(2) Uani 1 1 d . . . . .
H95 H 0.681825 0.152321 0.392171 0.090 Uiso 1 1 calc R U . . .
C96 C 0.6101(6) 0.2643(4) -0.0015(4) 0.138(5) Uani 1 1 d . . . . .
C97 C 0.7079(2) 0.5549(3) 0.3074(2) 0.0520(15) Uani 1 1 d . . . . .
C98 C 0.4397(4) 0.4294(4) 0.0606(4) 0.110(3) Uani 1 1 d . . . . .
H98A H 0.400640 0.427098 0.051464 0.165 Uiso 1 1 calc R U . . .
H98B H 0.451063 0.473131 0.069706 0.165 Uiso 1 1 calc R U . . .
H98C H 0.452389 0.416995 0.035211 0.165 Uiso 1 1 calc R U . . .
C99 C 0.6127(2) 0.1961(3) 0.3563(2) 0.0542(15) Uani 1 1 d . . . . .
C100 C 0.1797(4) 0.3923(5) 0.4317(4) 0.121(4) Uani 1 1 d . . . . .
H10A H 0.180533 0.346116 0.436570 0.181 Uiso 1 1 calc R U . . .
H10B H 0.143185 0.407906 0.426110 0.181 Uiso 1 1 calc R U . . .
H10C H 0.203216 0.413228 0.458478 0.181 Uiso 1 1 calc R U . . .
C101 C 0.5882(2) 0.3354(3) 0.5008(2) 0.0531(14) Uani 1 1 d . . . . .
C102 C 0.5479(5) 0.5211(5) 0.4484(4) 0.116(4) Uani 1 1 d . . . . .
H10D H 0.558200 0.563833 0.441510 0.174 Uiso 1 1 calc R U . . .
H10E H 0.519222 0.524433 0.462530 0.174 Uiso 1 1 calc R U . . .
H10F H 0.578713 0.499780 0.469194 0.174 Uiso 1 1 calc R U . . .
C103 C 0.6658(2) 0.5001(3) 0.4053(2) 0.0596(17) Uani 1 1 d . . . . .
C104 C 0.6414(8) 0.2743(5) -0.0353(5) 0.200(9) Uani 1 1 d . . . . .
H10G H 0.616774 0.273675 -0.066060 0.300 Uiso 1 1 calc R U . . .
H10H H 0.667745 0.240194 -0.031925 0.300 Uiso 1 1 calc R U . . .
H10I H 0.659700 0.315523 -0.029603 0.300 Uiso 1 1 calc R U . . .
C105 C 0.5691(3) 0.3068(3) 0.0531(3) 0.0659(18) Uani 1 1 d . . . . .
C106 C 0.7911(4) 0.3080(6) 0.4288(4) 0.050(2) Uani 0.5 1 d D U P A 1
H10J H 0.800366 0.321522 0.401903 0.075 Uiso 0.5 1 calc R U P A 1
H10K H 0.769665 0.269040 0.422074 0.075 Uiso 0.5 1 calc R U P A 1
H10L H 0.823865 0.299722 0.453444 0.075 Uiso 0.5 1 calc R U P A 1
C107 C 0.5671(3) 0.7712(3) 0.0528(2) 0.0620(17) Uani 1 1 d . . . . .
H107 H 0.563279 0.812575 0.039861 0.074 Uiso 1 1 calc R U . . .
C108 C 0.5241(6) 0.8258(6) 0.2961(5) 0.0664(14) Uani 0.5 1 d D U P C 1
H10M H 0.540396 0.864989 0.311260 0.100 Uiso 0.5 1 calc R U P C 1
H10N H 0.493236 0.836680 0.270326 0.100 Uiso 0.5 1 calc R U P C 1
H10O H 0.512397 0.799339 0.317355 0.100 Uiso 0.5 1 calc R U P C 1
C109 C 0.4140(6) 0.0697(7) 0.1650(7) 0.094(2) Uani 0.5 1 d D U P G 1
H10P H 0.386279 0.073038 0.135834 0.142 Uiso 0.5 1 calc R U P G 1
H10Q H 0.403947 0.095506 0.187437 0.142 Uiso 0.5 1 calc R U P G 1
H10R H 0.417858 0.025103 0.174743 0.142 Uiso 0.5 1 calc R U P G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O5 2.401(4) . ?
In1 O9 2.328(4) . ?
In1 O20 2.191(4) . ?
In1 O24 2.188(4) . ?
In1 O25 2.259(4) . ?
In1 O47 2.194(4) . ?
In1 O56A 2.22(2) . ?
In1 O56B 2.16(2) . ?
In2 O27 2.409(4) . ?
In2 O30 2.214(5) . ?
In2 O36 2.178(4) . ?
In2 O38 2.227(4) . ?
In2 O40 2.336(4) . ?
In2 O53 2.214(4) . ?
In2 O64A 2.233(18) . ?
In2 O64B 2.159(19) . ?
In3 O32 2.156(4) . ?
In3 O43 2.454(4) . ?
In3 O44 2.225(5) . ?
In3 O54 2.182(4) . ?
In3 O55 2.361(4) . ?
In3 O62 2.206(5) . ?
In3 O66A 2.223(10) . ?
In3 O66B 2.202(6) . ?
In4 O1 2.167(5) . ?
In4 O31 2.412(4) . ?
In4 O32A 2.283(10) . ?
In4 O32B 2.167(8) . ?
In4 O42 2.183(4) . ?
In4 O48 2.374(4) . ?
In4 O49 2.248(4) . ?
In4 O60 2.216(5) . ?
Ti1 O9 2.102(4) . ?
Ti1 O11 1.937(3) . ?
Ti1 O37 1.811(4) . ?
Ti1 O41 2.066(4) . ?
Ti1 O45 1.842(4) . ?
Ti1 O59 1.956(4) . ?
Ti2 O14 1.965(4) . ?
Ti2 O18 1.825(4) . ?
Ti2 O29 1.960(4) . ?
Ti2 O34 1.815(4) . ?
Ti2 O48 2.107(4) . ?
Ti2 O52 2.109(5) . ?
Ti3 O12 2.051(5) . ?
Ti3 O15 1.956(4) . ?
Ti3 O22 1.933(4) . ?
Ti3 O34 1.777(4) . ?
Ti3 O40 2.119(4) . ?
Ti3 O57 1.884(4) . ?
Ti4 O5 2.105(4) . ?
Ti4 O11 1.966(4) . ?
Ti4 O13 2.101(4) . ?
Ti4 O19 1.804(4) . ?
Ti4 O23 1.960(4) . ?
Ti4 O63 1.826(4) . ?
Ti5 O6 2.184(4) . ?
Ti5 O28 1.874(5) . ?
Ti5 O29 1.939(4) . ?
Ti5 O50 1.949(4) . ?
Ti5 O52 1.953(5) . ?
Ti5 O58 1.844(4) . ?
Ti6 O2 1.947(4) . ?
Ti6 O15 1.947(4) . ?
Ti6 O17 1.800(4) . ?
Ti6 O27 2.108(4) . ?
Ti6 O45 1.844(4) . ?
Ti6 O65 2.086(4) . ?
Ti7 O10 1.965(4) . ?
Ti7 O21 1.949(4) . ?
Ti7 O26 2.092(5) . ?
Ti7 O37 1.809(4) . ?
Ti7 O43 2.082(4) . ?
Ti7 O57 1.850(5) . ?
Ti8 O7 1.958(4) . ?
Ti8 O18 1.819(4) . ?
Ti8 O19 1.796(4) . ?
Ti8 O21 1.954(4) . ?
Ti8 O51 2.097(4) . ?
Ti8 O55 2.116(4) . ?
Ti9 O4 1.874(4) . ?
Ti9 O21 1.963(4) . ?
Ti9 O26 1.951(4) . ?
Ti9 O35 1.849(4) . ?
Ti9 O46 2.200(4) . ?
Ti9 O51 1.962(4) . ?
Ti10 O11 1.952(4) . ?
Ti10 O13 1.957(4) . ?
Ti10 O35 1.859(4) . ?
Ti10 O39 2.176(4) . ?
Ti10 O41 1.951(4) . ?
Ti10 O61 1.878(4) . ?
Ti11 O8 1.887(4) . ?
Ti11 O12 1.982(4) . ?
Ti11 O15 1.946(4) . ?
Ti11 O16 2.158(4) . ?
Ti11 O58 1.819(4) . ?
Ti11 O65 1.958(4) . ?
Ti12 O17 1.804(4) . ?
Ti12 O29 1.955(4) . ?
Ti12 O31 2.091(4) . ?
Ti12 O33 1.969(4) . ?
Ti12 O50 2.102(4) . ?
Ti12 O63 1.820(4) . ?
O32 C12 1.246(7) . ?
O2 C24 1.339(6) . ?
O1 C103 1.268(7) . ?
O4 C105 1.332(7) . ?
O5 C40 1.289(6) . ?
O6 C32 1.253(7) . ?
O7 C16 1.329(6) . ?
O8 C58 1.348(7) . ?
O9 C6 1.299(6) . ?
O10 C34 1.336(7) . ?
O12 C76 1.409(8) . ?
O13 C33 1.430(7) . ?
O14 C59 1.322(7) . ?
O16 C54 1.269(7) . ?
O20 C8 1.292(7) . ?
O22 C79 1.337(7) . ?
O23 C97 1.339(6) . ?
O24 C40 1.260(7) . ?
O25 C6 1.255(7) . ?
O26 C98 1.406(10) . ?
O27 C22 1.278(6) . ?
O28 C63 1.334(7) . ?
O30 C54 1.270(8) . ?
O31 C103 1.294(7) . ?
O32A H32A 0.864(10) . ?
O32A C106 1.465(9) . ?
O32B H32B 1.1060 . ?
O32B H32C 1.1106 . ?
O33 C89 1.332(7) . ?
O36 C22 1.266(7) . ?
O38 C42 1.253(7) . ?
O39 C8 1.277(7) . ?
O40 C42 1.307(7) . ?
O41 C5 1.422(9) . ?
O42 C77 1.258(7) . ?
O43 C12 1.284(7) . ?
O44 H44A 0.8756 . ?
O44 H44B 0.8756 . ?
O46 C52 1.268(7) . ?
O47 H47A 0.8755 . ?
O47 H47B 0.8760 . ?
O48 C77 1.280(7) . ?
O49 H49A 0.8743 . ?
O49 H49B 0.8735 . ?
O50 C102 1.412(10) . ?
O51 C41 1.395(8) . ?
O52 C94 1.386(8) . ?
O53 H53A 0.8740 . ?
O53 H53B 0.8746 . ?
O54 C38 1.254(7) . ?
O55 C38 1.288(6) . ?
O56A H56A 0.875(10) . ?
O56A C108 1.450(10) . ?
O56B H56B 0.9017 . ?
O56B H56C 0.9080 . ?
O59 C26 1.327(6) . ?
O60 C32 1.253(7) . ?
O61 C30 1.357(7) . ?
O62 C52 1.258(8) . ?
O64A H64A 0.875(10) . ?
O64A C55 1.452(10) . ?
O64B H64B 0.9106 . ?
O64B H64C 0.9136 . ?
O65 C25 1.423(9) . ?
O66A H66A 0.876(9) . ?
O66A C109 1.445(10) . ?
O66B H66B 1.1293 . ?
O66B H66C 1.1322 . ?
C1 H1 0.9500 . ?
C1 C11 1.390(10) . ?
C1 C89 1.395(9) . ?
C2 H2 0.9500 . ?
C2 C65 1.367(9) . ?
C2 C75 1.388(10) . ?
C4 C86 1.411(9) . ?
C4 C89 1.415(9) . ?
C4 C103 1.436(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C10 1.458(8) . ?
C7 H7A 0.9797 . ?
C7 H7B 0.9803 . ?
C7 H7C 0.9801 . ?
C7 C75 1.514(9) . ?
C8 C18 1.442(9) . ?
C9 H9 0.9500 . ?
C9 C23 1.399(9) . ?
C9 C59 1.398(9) . ?
C10 C26 1.403(8) . ?
C10 C46 1.402(8) . ?
C11 C53 1.504(11) . ?
C11 C90 1.392(11) . ?
C12 C14 1.458(8) . ?
C13 H13 0.9500 . ?
C13 C45 1.361(10) . ?
C13 C68 1.385(10) . ?
C14 C34 1.408(8) . ?
C14 C65 1.398(8) . ?
C15 H15 0.9500 . ?
C15 C49 1.337(13) . ?
C15 C96 1.410(13) . ?
C16 C20 1.404(8) . ?
C16 C67 1.402(8) . ?
C17 H17 0.9500 . ?
C17 C35 1.399(11) . ?
C17 C39 1.384(12) . ?
C18 C30 1.403(8) . ?
C18 C48 1.408(8) . ?
C19 C43 1.412(10) . ?
C19 C47 1.496(10) . ?
C19 C66 1.387(9) . ?
C20 H20 0.9500 . ?
C20 C68 1.371(8) . ?
C21 H21 0.9500 . ?
C21 C43 1.354(10) . ?
C21 C56 1.396(8) . ?
C22 C50 1.458(8) . ?
C23 C27 1.514(11) . ?
C23 C88 1.383(11) . ?
C24 C28 1.376(8) . ?
C24 C50 1.404(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C81 1.398(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C61 1.386(7) . ?
C29 H29 0.9500 . ?
C29 C36 1.365(9) . ?
C29 C64 1.384(10) . ?
C30 C85 1.382(9) . ?
C31 C49 1.415(9) . ?
C31 C52 1.456(10) . ?
C31 C105 1.399(10) . ?
C32 C101 1.478(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C57 1.386(8) . ?
C35 H35 0.9500 . ?
C35 C70 1.407(8) . ?
C36 H36 0.9500 . ?
C36 C44 1.385(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C68 1.508(9) . ?
C38 C67 1.436(8) . ?
C39 C62 1.381(10) . ?
C39 C100 1.496(12) . ?
C40 C56 1.469(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.459(8) . ?
C43 H43 0.9500 . ?
C44 C79 1.398(8) . ?
C45 H45 0.9500 . ?
C45 C67 1.413(8) . ?
C46 C73 1.390(9) . ?
C47 H47C 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C48 H48 0.9500 . ?
C48 C107 1.347(9) . ?
C49 H49 0.9500 . ?
C50 C71 1.402(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C74 1.521(12) . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C54 C70 1.470(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C97 1.399(8) . ?
C57 H57 0.9500 . ?
C57 C75 1.389(8) . ?
C58 C62 1.371(10) . ?
C58 C70 1.411(10) . ?
C59 C99 1.409(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.508(8) . ?
C61 C83 1.386(8) . ?
C62 H62 0.9500 . ?
C63 C93 1.393(10) . ?
C63 C101 1.394(9) . ?
C64 C91 1.378(9) . ?
C64 C92 1.508(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C97 1.403(8) . ?
C69 C73 1.392(9) . ?
C69 C81 1.384(8) . ?
C69 C82 1.504(10) . ?
C71 H71 0.9500 . ?
C71 C83 1.365(9) . ?
C72 H72 0.9500 . ?
C72 C84 1.360(11) . ?
C72 C101 1.395(9) . ?
C74 C84 1.399(11) . ?
C74 C93 1.361(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C99 1.456(8) . ?
C78 H78 0.9500 . ?
C78 C96 1.387(12) . ?
C78 C105 1.395(11) . ?
C79 C91 1.378(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C87 1.507(10) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C87 1.380(9) . ?
C86 H86 0.9500 . ?
C86 C90 1.367(11) . ?
C87 C107 1.389(10) . ?
C88 H88 0.9500 . ?
C88 C95 1.372(10) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95 0.9500 . ?
C95 C99 1.397(8) . ?
C96 C104 1.531(14) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H107 0.9500 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 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
O9 In1 O5 95.85(12) . . ?
O20 In1 O5 117.19(14) . . ?
O20 In1 O9 89.03(14) . . ?
O20 In1 O25 81.57(15) . . ?
O20 In1 O47 163.24(14) . . ?
O20 In1 O56A 91.5(4) . . ?
O24 In1 O5 56.33(13) . . ?
O24 In1 O9 147.56(14) . . ?
O24 In1 O20 90.09(17) . . ?
O24 In1 O25 154.82(14) . . ?
O24 In1 O47 105.09(17) . . ?
O24 In1 O56A 76.5(5) . . ?
O25 In1 O5 147.82(12) . . ?
O25 In1 O9 56.52(13) . . ?
O47 In1 O5 77.96(13) . . ?
O47 In1 O9 81.96(14) . . ?
O47 In1 O25 81.67(14) . . ?
O47 In1 O56A 85.3(5) . . ?
O56A In1 O5 122.3(3) . . ?
O56A In1 O9 136.0(5) . . ?
O56A In1 O25 80.0(5) . . ?
O56B In1 O5 123.3(4) . . ?
O56B In1 O9 135.6(5) . . ?
O56B In1 O20 90.4(5) . . ?
O56B In1 O24 76.8(5) . . ?
O56B In1 O25 79.5(5) . . ?
O56B In1 O47 86.3(6) . . ?
O30 In2 O27 113.17(16) . . ?
O30 In2 O38 86.76(16) . . ?
O30 In2 O40 95.09(16) . . ?
O30 In2 O64A 91.6(6) . . ?
O36 In2 O27 56.11(13) . . ?
O36 In2 O30 87.78(16) . . ?
O36 In2 O38 154.68(14) . . ?
O36 In2 O40 148.38(14) . . ?
O36 In2 O53 101.50(16) . . ?
O36 In2 O64A 75.0(6) . . ?
O38 In2 O27 147.39(13) . . ?
O38 In2 O40 56.85(14) . . ?
O38 In2 O64A 80.5(6) . . ?
O40 In2 O27 94.42(12) . . ?
O53 In2 O27 77.24(14) . . ?
O53 In2 O30 169.01(16) . . ?
O53 In2 O38 82.34(16) . . ?
O53 In2 O40 80.14(15) . . ?
O53 In2 O64A 85.2(5) . . ?
O64A In2 O27 122.2(6) . . ?
O64A In2 O40 136.2(5) . . ?
O64B In2 O27 125.5(7) . . ?
O64B In2 O30 89.0(7) . . ?
O64B In2 O36 77.2(6) . . ?
O64B In2 O38 78.0(6) . . ?
O64B In2 O40 134.2(6) . . ?
O64B In2 O53 87.4(7) . . ?
O32 In3 O43 55.15(13) . . ?
O32 In3 O44 94.34(17) . . ?
O32 In3 O54 155.90(15) . . ?
O32 In3 O55 147.61(14) . . ?
O32 In3 O62 90.06(18) . . ?
O32 In3 O66A 79.2(4) . . ?
O32 In3 O66B 78.2(4) . . ?
O44 In3 O43 75.47(15) . . ?
O44 In3 O55 79.20(15) . . ?
O54 In3 O43 147.55(14) . . ?
O54 In3 O44 88.14(17) . . ?
O54 In3 O55 56.33(14) . . ?
O54 In3 O62 85.84(19) . . ?
O54 In3 O66A 76.9(4) . . ?
O54 In3 O66B 78.2(4) . . ?
O55 In3 O43 92.69(12) . . ?
O62 In3 O43 111.12(16) . . ?
O62 In3 O44 173.39(16) . . ?
O62 In3 O55 99.63(17) . . ?
O62 In3 O66A 87.5(3) . . ?
O66A In3 O43 129.2(5) . . ?
O66A In3 O44 88.5(3) . . ?
O66A In3 O55 131.7(3) . . ?
O66B In3 O43 126.4(5) . . ?
O66B In3 O44 84.3(4) . . ?
O66B In3 O55 131.7(4) . . ?
O66B In3 O62 91.7(5) . . ?
O1 In4 O31 56.16(14) . . ?
O1 In4 O32A 73.5(5) . . ?
O1 In4 O42 153.84(16) . . ?
O1 In4 O48 148.15(14) . . ?
O1 In4 O49 88.72(19) . . ?
O1 In4 O60 94.9(2) . . ?
O32A In4 O31 128.3(5) . . ?
O32A In4 O48 135.8(4) . . ?
O32B In4 O1 77.5(5) . . ?
O32B In4 O31 129.2(6) . . ?
O32B In4 O42 76.4(5) . . ?
O32B In4 O48 129.1(4) . . ?
O32B In4 O49 83.1(4) . . ?
O32B In4 O60 92.3(4) . . ?
O42 In4 O31 147.69(14) . . ?
O42 In4 O32A 80.6(5) . . ?
O42 In4 O48 56.22(14) . . ?
O42 In4 O49 89.24(16) . . ?
O42 In4 O60 85.11(17) . . ?
O48 In4 O31 92.24(12) . . ?
O49 In4 O31 76.75(14) . . ?
O49 In4 O32A 92.5(4) . . ?
O49 In4 O48 79.15(15) . . ?
O60 In4 O31 109.79(15) . . ?
O60 In4 O32A 83.4(4) . . ?
O60 In4 O48 100.32(16) . . ?
O60 In4 O49 173.47(15) . . ?
O11 Ti1 O9 87.76(14) . . ?
O11 Ti1 O41 76.34(15) . . ?
O11 Ti1 O59 165.59(16) . . ?
O37 Ti1 O9 168.72(17) . . ?
O37 Ti1 O11 100.14(16) . . ?
O37 Ti1 O41 87.25(17) . . ?
O37 Ti1 O45 95.70(18) . . ?
O37 Ti1 O59 89.04(16) . . ?
O41 Ti1 O9 86.81(15) . . ?
O45 Ti1 O9 91.82(17) . . ?
O45 Ti1 O11 93.38(16) . . ?
O45 Ti1 O41 169.68(16) . . ?
O45 Ti1 O59 96.76(17) . . ?
O59 Ti1 O9 81.73(15) . . ?
O59 Ti1 O41 93.18(16) . . ?
O14 Ti2 O48 81.99(16) . . ?
O14 Ti2 O52 92.02(19) . . ?
O18 Ti2 O14 96.2(2) . . ?
O18 Ti2 O29 96.03(18) . . ?
O18 Ti2 O48 90.77(18) . . ?
O18 Ti2 O52 170.31(18) . . ?
O29 Ti2 O14 163.90(19) . . ?
O29 Ti2 O48 87.37(16) . . ?
O29 Ti2 O52 75.00(17) . . ?
O34 Ti2 O14 89.60(17) . . ?
O34 Ti2 O18 97.25(19) . . ?
O34 Ti2 O29 99.25(17) . . ?
O34 Ti2 O48 168.97(17) . . ?
O34 Ti2 O52 87.97(18) . . ?
O48 Ti2 O52 85.22(17) . . ?
O12 Ti3 O40 85.86(17) . . ?
O15 Ti3 O12 76.10(16) . . ?
O15 Ti3 O40 86.20(15) . . ?
O22 Ti3 O12 94.62(19) . . ?
O22 Ti3 O15 165.41(17) . . ?
O22 Ti3 O40 81.85(16) . . ?
O34 Ti3 O12 90.75(19) . . ?
O34 Ti3 O15 101.73(18) . . ?
O34 Ti3 O22 89.47(18) . . ?
O34 Ti3 O40 170.39(16) . . ?
O34 Ti3 O57 95.55(18) . . ?
O57 Ti3 O12 166.44(18) . . ?
O57 Ti3 O15 90.84(17) . . ?
O57 Ti3 O22 97.4(2) . . ?
O57 Ti3 O40 89.69(17) . . ?
O11 Ti4 O5 85.92(14) . . ?
O11 Ti4 O13 75.54(14) . . ?
O13 Ti4 O5 87.40(14) . . ?
O19 Ti4 O5 170.08(15) . . ?
O19 Ti4 O11 101.07(16) . . ?
O19 Ti4 O13 87.56(16) . . ?
O19 Ti4 O23 90.18(16) . . ?
O19 Ti4 O63 96.19(18) . . ?
O23 Ti4 O5 81.40(15) . . ?
O23 Ti4 O11 162.08(16) . . ?
O23 Ti4 O13 91.22(16) . . ?
O63 Ti4 O5 90.20(16) . . ?
O63 Ti4 O11 94.51(16) . . ?
O63 Ti4 O13 169.89(16) . . ?
O63 Ti4 O23 98.13(17) . . ?
O28 Ti5 O6 80.50(18) . . ?
O28 Ti5 O29 161.86(18) . . ?
O28 Ti5 O50 100.40(19) . . ?
O28 Ti5 O52 95.10(19) . . ?
O29 Ti5 O6 81.67(16) . . ?
O29 Ti5 O50 79.91(17) . . ?
O29 Ti5 O52 79.15(18) . . ?
O50 Ti5 O6 80.61(17) . . ?
O50 Ti5 O52 154.59(19) . . ?
O52 Ti5 O6 82.26(18) . . ?
O58 Ti5 O6 177.0(2) . . ?
O58 Ti5 O28 97.16(19) . . ?
O58 Ti5 O29 100.76(18) . . ?
O58 Ti5 O50 98.04(18) . . ?
O58 Ti5 O52 99.9(2) . . ?
O2 Ti6 O27 81.20(15) . . ?
O2 Ti6 O65 90.65(17) . . ?
O15 Ti6 O2 162.97(16) . . ?
O15 Ti6 O27 86.78(15) . . ?
O15 Ti6 O65 76.74(16) . . ?
O17 Ti6 O2 89.78(16) . . ?
O17 Ti6 O15 100.97(16) . . ?
O17 Ti6 O27 169.78(17) . . ?
O17 Ti6 O45 95.73(18) . . ?
O17 Ti6 O65 87.85(17) . . ?
O45 Ti6 O2 97.54(17) . . ?
O45 Ti6 O15 94.51(17) . . ?
O45 Ti6 O27 90.24(17) . . ?
O45 Ti6 O65 171.06(17) . . ?
O65 Ti6 O27 87.47(16) . . ?
O10 Ti7 O26 91.57(18) . . ?
O10 Ti7 O43 81.81(16) . . ?
O21 Ti7 O10 163.66(18) . . ?
O21 Ti7 O26 76.71(16) . . ?
O21 Ti7 O43 86.49(15) . . ?
O37 Ti7 O10 89.63(17) . . ?
O37 Ti7 O21 100.67(16) . . ?
O37 Ti7 O26 85.86(18) . . ?
O37 Ti7 O43 169.68(18) . . ?
O37 Ti7 O57 94.56(19) . . ?
O43 Ti7 O26 88.60(17) . . ?
O57 Ti7 O10 96.58(19) . . ?
O57 Ti7 O21 95.23(17) . . ?
O57 Ti7 O26 171.85(16) . . ?
O57 Ti7 O43 92.16(18) . . ?
O7 Ti8 O51 91.92(17) . . ?
O7 Ti8 O55 81.82(15) . . ?
O18 Ti8 O7 96.29(18) . . ?
O18 Ti8 O21 95.04(17) . . ?
O18 Ti8 O51 170.10(17) . . ?
O18 Ti8 O55 90.46(18) . . ?
O19 Ti8 O7 90.07(16) . . ?
O19 Ti8 O18 96.99(18) . . ?
O19 Ti8 O21 99.61(16) . . ?
O19 Ti8 O51 88.49(17) . . ?
O19 Ti8 O55 169.56(16) . . ?
O21 Ti8 O7 164.08(17) . . ?
O21 Ti8 O51 75.86(16) . . ?
O21 Ti8 O55 86.95(15) . . ?
O51 Ti8 O55 85.24(16) . . ?
O4 Ti9 O21 160.89(17) . . ?
O4 Ti9 O26 100.4(2) . . ?
O4 Ti9 O46 80.53(18) . . ?
O4 Ti9 O51 95.82(19) . . ?
O21 Ti9 O46 80.60(16) . . ?
O26 Ti9 O21 79.79(17) . . ?
O26 Ti9 O46 81.82(16) . . ?
O26 Ti9 O51 155.26(19) . . ?
O35 Ti9 O4 98.03(19) . . ?
O35 Ti9 O21 100.93(17) . . ?
O35 Ti9 O26 96.65(18) . . ?
O35 Ti9 O46 177.6(2) . . ?
O35 Ti9 O51 99.48(18) . . ?
O51 Ti9 O21 78.83(16) . . ?
O51 Ti9 O46 82.55(16) . . ?
O11 Ti10 O13 79.27(15) . . ?
O11 Ti10 O39 79.80(14) . . ?
O13 Ti10 O39 81.73(15) . . ?
O35 Ti10 O11 100.42(17) . . ?
O35 Ti10 O13 97.67(18) . . ?
O35 Ti10 O39 179.32(19) . . ?
O35 Ti10 O41 97.11(18) . . ?
O35 Ti10 O61 99.11(19) . . ?
O41 Ti10 O11 78.76(15) . . ?
O41 Ti10 O13 155.38(17) . . ?
O41 Ti10 O39 83.56(15) . . ?
O61 Ti10 O11 159.85(16) . . ?
O61 Ti10 O13 103.01(17) . . ?
O61 Ti10 O39 80.74(16) . . ?
O61 Ti10 O41 93.94(17) . . ?
O8 Ti11 O12 95.35(19) . . ?
O8 Ti11 O15 161.11(19) . . ?
O8 Ti11 O16 81.45(19) . . ?
O8 Ti11 O65 101.67(19) . . ?
O12 Ti11 O16 82.48(17) . . ?
O15 Ti11 O12 77.95(17) . . ?
O15 Ti11 O16 80.17(16) . . ?
O15 Ti11 O65 79.84(17) . . ?
O58 Ti11 O8 98.0(2) . . ?
O58 Ti11 O12 98.41(19) . . ?
O58 Ti11 O15 100.46(18) . . ?
O58 Ti11 O16 179.0(2) . . ?
O58 Ti11 O65 98.07(19) . . ?
O65 Ti11 O12 154.4(2) . . ?
O65 Ti11 O16 81.25(17) . . ?
O17 Ti12 O29 100.15(16) . . ?
O17 Ti12 O31 169.84(18) . . ?
O17 Ti12 O33 90.23(16) . . ?
O17 Ti12 O50 88.11(17) . . ?
O17 Ti12 O63 96.08(18) . . ?
O29 Ti12 O31 86.14(15) . . ?
O29 Ti12 O33 163.92(17) . . ?
O29 Ti12 O50 75.88(17) . . ?
O31 Ti12 O50 85.70(16) . . ?
O33 Ti12 O31 82.00(15) . . ?
O33 Ti12 O50 92.38(17) . . ?
O63 Ti12 O29 94.53(18) . . ?
O63 Ti12 O31 91.32(17) . . ?
O63 Ti12 O33 96.56(17) . . ?
O63 Ti12 O50 170.10(17) . . ?
C12 O32 In3 101.7(4) . . ?
C24 O2 Ti6 134.3(3) . . ?
C103 O1 In4 100.2(4) . . ?
C105 O4 Ti9 139.1(4) . . ?
Ti4 O5 In1 135.36(17) . . ?
C40 O5 In1 87.9(3) . . ?
C40 O5 Ti4 128.8(3) . . ?
Ti5 O6 In4 137.8(2) . . ?
C32 O6 In4 87.1(4) . . ?
C32 O6 Ti5 133.4(4) . . ?
C16 O7 Ti8 136.6(4) . . ?
C58 O8 Ti11 138.7(5) . . ?
Ti1 O9 In1 134.94(17) . . ?
C6 O9 In1 91.1(3) . . ?
C6 O9 Ti1 133.8(3) . . ?
C34 O10 Ti7 135.2(4) . . ?
Ti1 O11 Ti4 150.6(2) . . ?
Ti1 O11 Ti10 104.52(17) . . ?
Ti10 O11 Ti4 104.86(15) . . ?
Ti11 O12 Ti3 100.21(17) . . ?
C76 O12 Ti3 125.5(5) . . ?
C76 O12 Ti11 126.8(5) . . ?
Ti10 O13 Ti4 99.79(15) . . ?
C33 O13 Ti4 122.4(4) . . ?
C33 O13 Ti10 123.1(4) . . ?
C59 O14 Ti2 136.3(4) . . ?
Ti6 O15 Ti3 151.0(2) . . ?
Ti11 O15 Ti3 104.95(17) . . ?
Ti11 O15 Ti6 104.08(19) . . ?
Ti11 O16 In2 138.09(19) . . ?
C54 O16 In2 87.0(4) . . ?
C54 O16 Ti11 131.4(5) . . ?
Ti6 O17 Ti12 147.5(2) . . ?
Ti8 O18 Ti2 161.9(2) . . ?
Ti8 O19 Ti4 148.7(2) . . ?
C8 O20 In1 101.2(3) . . ?
Ti7 O21 Ti8 151.3(2) . . ?
Ti7 O21 Ti9 103.83(18) . . ?
Ti8 O21 Ti9 104.85(17) . . ?
C79 O22 Ti3 137.6(4) . . ?
C97 O23 Ti4 132.7(4) . . ?
C40 O24 In1 98.6(3) . . ?
C6 O25 In1 95.6(3) . . ?
Ti9 O26 Ti7 99.18(18) . . ?
C98 O26 Ti7 123.5(5) . . ?
C98 O26 Ti9 121.7(5) . . ?
Ti6 O27 In2 135.06(17) . . ?
C22 O27 In2 87.9(3) . . ?
C22 O27 Ti6 130.2(4) . . ?
C63 O28 Ti5 138.0(4) . . ?
Ti5 O29 Ti2 105.61(18) . . ?
Ti5 O29 Ti12 104.6(2) . . ?
Ti12 O29 Ti2 149.8(2) . . ?
C54 O30 In2 101.7(4) . . ?
Ti12 O31 In4 138.12(18) . . ?
C103 O31 In4 88.0(3) . . ?
C103 O31 Ti12 133.2(4) . . ?
In4 O32A H32A 117(2) . . ?
C106 O32A In4 121.4(8) . . ?
C106 O32A H32A 113(2) . . ?
In4 O32B H32B 129.1 . . ?
In4 O32B H32C 130.1 . . ?
H32B O32B H32C 100.8 . . ?
C89 O33 Ti12 136.8(4) . . ?
Ti3 O34 Ti2 149.5(2) . . ?
Ti9 O35 Ti10 155.3(3) . . ?
C22 O36 In2 99.1(3) . . ?
Ti7 O37 Ti1 147.2(2) . . ?
C42 O38 In2 96.7(4) . . ?
Ti10 O39 In1 137.34(17) . . ?
C8 O39 In1 86.5(3) . . ?
C8 O39 Ti10 128.7(4) . . ?
Ti3 O40 In2 136.82(18) . . ?
C42 O40 In2 90.1(3) . . ?
C42 O40 Ti3 133.1(4) . . ?
Ti10 O41 Ti1 99.84(17) . . ?
C5 O41 Ti1 127.7(4) . . ?
C5 O41 Ti10 132.3(5) . . ?
C77 O42 In4 98.5(3) . . ?
Ti7 O43 In3 136.52(17) . . ?
C12 O43 In3 86.6(3) . . ?
C12 O43 Ti7 132.3(4) . . ?
In3 O44 H44A 109.9 . . ?
In3 O44 H44B 109.7 . . ?
H44A O44 H44B 104.2 . . ?
Ti1 O45 Ti6 155.8(2) . . ?
Ti9 O46 In3 138.2(2) . . ?
C52 O46 In3 87.7(4) . . ?
C52 O46 Ti9 132.2(4) . . ?
In1 O47 H47A 109.9 . . ?
In1 O47 H47B 109.9 . . ?
H47A O47 H47B 104.2 . . ?
Ti2 O48 In4 136.94(18) . . ?
C77 O48 In4 88.9(4) . . ?
C77 O48 Ti2 133.5(4) . . ?
In4 O49 H49A 109.7 . . ?
In4 O49 H49B 109.8 . . ?
H49A O49 H49B 104.2 . . ?
Ti5 O50 Ti12 98.9(2) . . ?
C102 O50 Ti5 129.2(5) . . ?
C102 O50 Ti12 129.1(5) . . ?
Ti9 O51 Ti8 99.75(17) . . ?
C41 O51 Ti8 129.8(5) . . ?
C41 O51 Ti9 129.2(5) . . ?
Ti5 O52 Ti2 99.68(17) . . ?
C94 O52 Ti2 128.1(5) . . ?
C94 O52 Ti5 132.2(5) . . ?
In2 O53 H53A 109.8 . . ?
In2 O53 H53B 109.7 . . ?
H53A O53 H53B 104.2 . . ?
C38 O54 In3 98.7(4) . . ?
Ti8 O55 In3 136.81(18) . . ?
C38 O55 In3 89.3(3) . . ?
C38 O55 Ti8 133.5(4) . . ?
In1 O56A H56A 124(2) . . ?
C108 O56A In1 125.4(15) . . ?
C108 O56A H56A 110(2) . . ?
In1 O56B H56B 125.5 . . ?
In1 O56B H56C 130.3 . . ?
H56B O56B H56C 104.1 . . ?
Ti7 O57 Ti3 155.1(2) . . ?
Ti11 O58 Ti5 155.6(3) . . ?
C26 O59 Ti1 137.3(4) . . ?
C32 O60 In4 101.2(4) . . ?
C30 O61 Ti10 135.6(4) . . ?
C52 O62 In3 101.8(4) . . ?
Ti12 O63 Ti4 157.0(2) . . ?
In2 O64A H64A 117.2(17) . . ?
C55 O64A In2 126.3(13) . . ?
C55 O64A H64A 117(2) . . ?
In2 O64B H64B 127.1 . . ?
In2 O64B H64C 128.8 . . ?
H64B O64B H64C 104.2 . . ?
Ti11 O65 Ti6 98.67(18) . . ?
C25 O65 Ti6 125.2(4) . . ?
C25 O65 Ti11 123.9(4) . . ?
In3 O66A H66A 128.4(17) . . ?
C109 O66A In3 123.1(9) . . ?
C109 O66A H66A 108.5(16) . . ?
In3 O66B H66B 128.5 . . ?
In3 O66B H66C 131.0 . . ?
H66B O66B H66C 100.5 . . ?
C11 C1 H1 119.1 . . ?
C11 C1 C89 121.7(6) . . ?
C89 C1 H1 119.1 . . ?
C65 C2 H2 119.5 . . ?
C65 C2 C75 121.1(6) . . ?
C75 C2 H2 119.5 . . ?
C86 C4 C89 118.7(6) . . ?
C86 C4 C103 118.8(6) . . ?
C89 C4 C103 122.2(6) . . ?
O41 C5 H5A 109.5 . . ?
O41 C5 H5B 109.5 . . ?
O41 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 In1 60.0(3) . . ?
O9 C6 C10 121.6(5) . . ?
O25 C6 In1 56.7(3) . . ?
O25 C6 O9 116.6(5) . . ?
O25 C6 C10 121.8(5) . . ?
C10 C6 In1 175.3(4) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C75 C7 H7A 109.6 . . ?
C75 C7 H7B 109.5 . . ?
C75 C7 H7C 109.3 . . ?
O20 C8 C18 121.3(5) . . ?
O39 C8 O20 117.1(5) . . ?
O39 C8 C18 121.6(5) . . ?
C23 C9 H9 119.4 . . ?
C59 C9 H9 119.4 . . ?
C59 C9 C23 121.3(7) . . ?
C26 C10 C6 121.9(5) . . ?
C46 C10 C6 118.0(5) . . ?
C46 C10 C26 120.1(5) . . ?
C1 C11 C53 120.4(7) . . ?
C1 C11 C90 118.7(7) . . ?
C90 C11 C53 120.9(8) . . ?
O32 C12 In3 51.4(3) . . ?
O32 C12 O43 116.5(5) . . ?
O32 C12 C14 121.4(5) . . ?
O43 C12 In3 65.1(3) . . ?
O43 C12 C14 122.2(5) . . ?
C14 C12 In3 172.2(4) . . ?
C45 C13 H13 119.2 . . ?
C45 C13 C68 121.5(6) . . ?
C68 C13 H13 119.2 . . ?
C34 C14 C12 121.8(5) . . ?
C65 C14 C12 118.8(5) . . ?
C65 C14 C34 119.4(6) . . ?
C49 C15 H15 119.2 . . ?
C49 C15 C96 121.7(8) . . ?
C96 C15 H15 119.2 . . ?
O7 C16 C20 118.6(5) . . ?
O7 C16 C67 122.8(5) . . ?
C67 C16 C20 118.6(5) . . ?
C35 C17 H17 119.5 . . ?
C39 C17 H17 119.5 . . ?
C39 C17 C35 121.1(7) . . ?
C30 C18 C8 122.1(5) . . ?
C30 C18 C48 117.9(6) . . ?
C48 C18 C8 119.9(6) . . ?
C43 C19 C47 119.5(6) . . ?
C66 C19 C43 118.6(6) . . ?
C66 C19 C47 121.9(7) . . ?
C16 C20 H20 118.9 . . ?
C68 C20 C16 122.1(6) . . ?
C68 C20 H20 118.9 . . ?
C43 C21 H21 119.5 . . ?
C43 C21 C56 121.1(6) . . ?
C56 C21 H21 119.5 . . ?
O27 C22 In2 63.7(3) . . ?
O27 C22 C50 122.0(5) . . ?
O36 C22 In2 53.2(3) . . ?
O36 C22 O27 116.8(5) . . ?
O36 C22 C50 121.2(5) . . ?
C50 C22 In2 174.3(4) . . ?
C9 C23 C27 119.4(7) . . ?
C88 C23 C9 118.9(7) . . ?
C88 C23 C27 121.7(7) . . ?
O2 C24 C28 118.3(5) . . ?
O2 C24 C50 122.8(5) . . ?
C28 C24 C50 119.0(5) . . ?
O65 C25 H25A 109.5 . . ?
O65 C25 H25B 109.5 . . ?
O65 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O59 C26 C10 123.2(5) . . ?
O59 C26 C81 118.5(5) . . ?
C81 C26 C10 118.3(5) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 118.9 . . ?
C24 C28 C61 122.3(5) . . ?
C61 C28 H28 118.9 . . ?
C36 C29 H29 120.1 . . ?
C36 C29 C64 119.8(6) . . ?
C64 C29 H29 120.1 . . ?
O61 C30 C18 122.4(5) . . ?
O61 C30 C85 118.4(5) . . ?
C85 C30 C18 119.2(5) . . ?
C49 C31 C52 119.3(7) . . ?
C105 C31 C49 118.3(7) . . ?
C105 C31 C52 122.5(6) . . ?
O6 C32 C101 120.1(5) . . ?
O60 C32 O6 117.8(6) . . ?
O60 C32 C101 122.0(5) . . ?
O13 C33 H33A 109.5 . . ?
O13 C33 H33B 109.5 . . ?
O13 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O10 C34 C14 122.4(5) . . ?
O10 C34 C57 119.1(5) . . ?
C57 C34 C14 118.6(5) . . ?
C17 C35 H35 120.3 . . ?
C17 C35 C70 119.3(8) . . ?
C70 C35 H35 120.3 . . ?
C29 C36 H36 119.4 . . ?
C29 C36 C44 121.1(6) . . ?
C44 C36 H36 119.4 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C68 C37 H37A 109.5 . . ?
C68 C37 H37B 109.5 . . ?
C68 C37 H37C 109.5 . . ?
O54 C38 In3 53.7(3) . . ?
O54 C38 O55 115.5(5) . . ?
O54 C38 C67 122.6(5) . . ?
O55 C38 In3 61.9(3) . . ?
O55 C38 C67 121.9(5) . . ?
C67 C38 In3 174.3(4) . . ?
C17 C39 C100 120.2(8) . . ?
C62 C39 C17 118.8(8) . . ?
C62 C39 C100 121.0(10) . . ?
O5 C40 In1 63.4(3) . . ?
O5 C40 C56 121.7(5) . . ?
O24 C40 In1 53.7(3) . . ?
O24 C40 O5 117.1(5) . . ?
O24 C40 C56 121.2(5) . . ?
C56 C40 In1 174.8(4) . . ?
O51 C41 H41A 109.5 . . ?
O51 C41 H41B 109.5 . . ?
O51 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O38 C42 In2 55.6(3) . . ?
O38 C42 O40 116.2(5) . . ?
O38 C42 C44 122.0(5) . . ?
O40 C42 In2 60.7(3) . . ?
O40 C42 C44 121.8(5) . . ?
C44 C42 In2 173.8(4) . . ?
C19 C43 H43 119.7 . . ?
C21 C43 C19 120.6(6) . . ?
C21 C43 H43 119.7 . . ?
C36 C44 C42 118.6(6) . . ?
C36 C44 C79 119.5(6) . . ?
C79 C44 C42 121.8(5) . . ?
C13 C45 H45 119.7 . . ?
C13 C45 C67 120.6(6) . . ?
C67 C45 H45 119.7 . . ?
C73 C46 C10 119.8(6) . . ?
C19 C47 H47C 109.5 . . ?
C19 C47 H47D 109.5 . . ?
C19 C47 H47E 109.5 . . ?
H47C C47 H47D 109.5 . . ?
H47C C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C18 C48 H48 119.1 . . ?
C107 C48 C18 121.8(6) . . ?
C107 C48 H48 119.1 . . ?
C15 C49 C31 121.4(8) . . ?
C15 C49 H49 119.3 . . ?
C31 C49 H49 119.3 . . ?
C24 C50 C22 121.5(5) . . ?
C71 C50 C22 119.6(5) . . ?
C71 C50 C24 118.8(5) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C74 C51 H51A 109.5 . . ?
C74 C51 H51B 109.5 . . ?
C74 C51 H51C 109.5 . . ?
O46 C52 C31 120.7(6) . . ?
O62 C52 O46 116.5(7) . . ?
O62 C52 C31 122.7(6) . . ?
C11 C53 H53C 109.5 . . ?
C11 C53 H53D 109.5 . . ?
C11 C53 H53E 109.5 . . ?
H53C C53 H53D 109.5 . . ?
H53C C53 H53E 109.5 . . ?
H53D C53 H53E 109.5 . . ?
O16 C54 O30 117.2(7) . . ?
O16 C54 C70 121.2(7) . . ?
O30 C54 C70 121.5(5) . . ?
O64A C55 H55A 109.5 . . ?
O64A C55 H55B 109.5 . . ?
O64A C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C21 C56 C40 118.9(6) . . ?
C21 C56 C97 119.9(6) . . ?
C97 C56 C40 121.1(5) . . ?
C34 C57 H57 119.0 . . ?
C34 C57 C75 121.9(6) . . ?
C75 C57 H57 119.0 . . ?
O8 C58 C62 118.9(7) . . ?
O8 C58 C70 121.5(6) . . ?
C62 C58 C70 119.6(6) . . ?
O14 C59 C9 118.2(6) . . ?
O14 C59 C99 123.5(5) . . ?
C9 C59 C99 118.3(5) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C28 C61 C60 119.7(5) . . ?
C28 C61 C83 118.2(5) . . ?
C83 C61 C60 122.1(5) . . ?
C39 C62 H62 118.9 . . ?
C58 C62 C39 122.1(9) . . ?
C58 C62 H62 118.9 . . ?
O28 C63 C93 117.3(6) . . ?
O28 C63 C101 123.3(6) . . ?
C93 C63 C101 119.4(6) . . ?
C29 C64 C92 120.1(6) . . ?
C91 C64 C29 119.2(6) . . ?
C91 C64 C92 120.7(7) . . ?
C2 C65 C14 120.6(6) . . ?
C2 C65 H65 119.7 . . ?
C14 C65 H65 119.7 . . ?
C19 C66 H66 119.3 . . ?
C19 C66 C97 121.4(6) . . ?
C97 C66 H66 119.3 . . ?
C16 C67 C38 123.0(5) . . ?
C16 C67 C45 118.7(6) . . ?
C45 C67 C38 118.4(5) . . ?
C13 C68 C37 120.5(6) . . ?
C20 C68 C13 118.5(6) . . ?
C20 C68 C37 121.0(6) . . ?
C73 C69 C82 121.4(6) . . ?
C81 C69 C73 118.5(6) . . ?
C81 C69 C82 120.0(6) . . ?
C35 C70 C54 118.3(7) . . ?
C35 C70 C58 119.1(7) . . ?
C58 C70 C54 122.4(5) . . ?
C50 C71 H71 119.6 . . ?
C83 C71 C50 120.7(5) . . ?
C83 C71 H71 119.6 . . ?
C84 C72 H72 119.1 . . ?
C84 C72 C101 121.9(7) . . ?
C101 C72 H72 119.1 . . ?
C46 C73 C69 121.0(5) . . ?
C84 C74 C51 121.3(8) . . ?
C93 C74 C51 120.0(8) . . ?
C93 C74 C84 118.5(7) . . ?
C2 C75 C7 120.7(6) . . ?
C2 C75 C57 118.5(6) . . ?
C57 C75 C7 120.9(7) . . ?
O12 C76 H76A 109.5 . . ?
O12 C76 H76B 109.5 . . ?
O12 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O42 C77 In4 53.8(3) . . ?
O42 C77 O48 116.1(5) . . ?
O42 C77 C99 121.3(5) . . ?
O48 C77 In4 62.5(3) . . ?
O48 C77 C99 122.6(5) . . ?
C99 C77 In4 172.9(5) . . ?
C96 C78 H78 118.9 . . ?
C96 C78 C105 122.1(8) . . ?
C105 C78 H78 118.9 . . ?
O22 C79 C44 123.1(5) . . ?
O22 C79 C91 118.4(5) . . ?
C91 C79 C44 118.5(6) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C87 C80 H80A 109.5 . . ?
C87 C80 H80B 109.5 . . ?
C87 C80 H80C 109.5 . . ?
C26 C81 H81 118.9 . . ?
C69 C81 C26 122.3(6) . . ?
C69 C81 H81 118.9 . . ?
C69 C82 H82A 109.5 . . ?
C69 C82 H82B 109.5 . . ?
C69 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C61 C83 H83 119.5 . . ?
C71 C83 C61 121.0(5) . . ?
C71 C83 H83 119.5 . . ?
C72 C84 C74 120.2(7) . . ?
C72 C84 H84 119.9 . . ?
C74 C84 H84 119.9 . . ?
C30 C85 H85 119.1 . . ?
C87 C85 C30 121.9(6) . . ?
C87 C85 H85 119.1 . . ?
C4 C86 H86 119.6 . . ?
C90 C86 C4 120.8(7) . . ?
C90 C86 H86 119.6 . . ?
C85 C87 C80 119.1(7) . . ?
C85 C87 C107 118.7(6) . . ?
C107 C87 C80 122.2(6) . . ?
C23 C88 H88 119.4 . . ?
C95 C88 C23 121.2(6) . . ?
C95 C88 H88 119.4 . . ?
O33 C89 C1 119.3(6) . . ?
O33 C89 C4 121.8(5) . . ?
C1 C89 C4 118.9(6) . . ?
C11 C90 H90 119.4 . . ?
C86 C90 C11 121.2(7) . . ?
C86 C90 H90 119.4 . . ?
C64 C91 H91 119.1 . . ?
C79 C91 C64 121.7(6) . . ?
C79 C91 H91 119.1 . . ?
C64 C92 H92A 109.5 . . ?
C64 C92 H92B 109.5 . . ?
C64 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C63 C93 H93 119.0 . . ?
C74 C93 C63 122.0(7) . . ?
C74 C93 H93 119.0 . . ?
O52 C94 H94A 109.5 . . ?
O52 C94 H94B 109.5 . . ?
O52 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C88 C95 H95 119.8 . . ?
C88 C95 C99 120.3(7) . . ?
C99 C95 H95 119.8 . . ?
C15 C96 C104 121.5(8) . . ?
C78 C96 C15 117.3(9) . . ?
C78 C96 C104 121.3(9) . . ?
O23 C97 C56 123.7(5) . . ?
O23 C97 C66 117.8(5) . . ?
C56 C97 C66 118.5(5) . . ?
O26 C98 H98A 109.5 . . ?
O26 C98 H98B 109.5 . . ?
O26 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C59 C99 C77 121.5(5) . . ?
C95 C99 C59 120.0(6) . . ?
C95 C99 C77 118.5(6) . . ?
C39 C100 H10A 109.5 . . ?
C39 C100 H10B 109.5 . . ?
C39 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C63 C101 C32 121.8(6) . . ?
C63 C101 C72 118.0(6) . . ?
C72 C101 C32 120.1(6) . . ?
O50 C102 H10D 109.5 . . ?
O50 C102 H10E 109.5 . . ?
O50 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O1 C103 In4 52.3(3) . . ?
O1 C103 O31 115.5(5) . . ?
O1 C103 C4 121.9(6) . . ?
O31 C103 In4 63.3(3) . . ?
O31 C103 C4 122.7(5) . . ?
C4 C103 In4 173.2(5) . . ?
C96 C104 H10G 109.5 . . ?
C96 C104 H10H 109.5 . . ?
C96 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
O4 C105 C31 123.0(7) . . ?
O4 C105 C78 117.7(6) . . ?
C78 C105 C31 119.2(6) . . ?
O32A C106 H10J 109.5 . . ?
O32A C106 H10K 109.5 . . ?
O32A C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C48 C107 C87 120.6(6) . . ?
C48 C107 H107 119.7 . . ?
C87 C107 H107 119.7 . . ?
O56A C108 H10M 109.5 . . ?
O56A C108 H10N 109.5 . . ?
O56A C108 H10O 109.5 . . ?
H10M C108 H10N 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
O66A C109 H10P 109.5 . . ?
O66A C109 H10Q 109.5 . . ?
O66A C109 H10R 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 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
In1 O5 C40 O24 2.1(6) . . . . ?
In1 O5 C40 C56 178.5(6) . . . . ?
In1 O9 C6 O25 -4.2(5) . . . . ?
In1 O9 C6 C10 174.9(5) . . . . ?
In1 O20 C8 O39 -4.5(5) . . . . ?
In1 O20 C8 C18 176.6(4) . . . . ?
In1 O24 C40 O5 -2.3(6) . . . . ?
In1 O24 C40 C56 -178.7(6) . . . . ?
In1 O25 C6 O9 4.4(5) . . . . ?
In1 O25 C6 C10 -174.7(5) . . . . ?
In1 O39 C8 O20 3.9(5) . . . . ?
In1 O39 C8 C18 -177.2(5) . . . . ?
In2 O16 C54 O30 -1.8(5) . . . . ?
In2 O16 C54 C70 179.7(5) . . . . ?
In2 O27 C22 O36 -2.0(5) . . . . ?
In2 O27 C22 C50 179.0(5) . . . . ?
In2 O30 C54 O16 2.0(6) . . . . ?
In2 O30 C54 C70 -179.4(5) . . . . ?
In2 O36 C22 O27 2.2(6) . . . . ?
In2 O36 C22 C50 -178.8(5) . . . . ?
In2 O38 C42 O40 -3.8(6) . . . . ?
In2 O38 C42 C44 173.2(5) . . . . ?
In2 O40 C42 O38 3.6(6) . . . . ?
In2 O40 C42 C44 -173.4(5) . . . . ?
In3 O32 C12 O43 -3.3(6) . . . . ?
In3 O32 C12 C14 176.4(5) . . . . ?
In3 O43 C12 O32 2.8(5) . . . . ?
In3 O43 C12 C14 -176.8(5) . . . . ?
In3 O46 C52 O62 2.1(6) . . . . ?
In3 O46 C52 C31 -176.4(6) . . . . ?
In3 O54 C38 O55 5.3(6) . . . . ?
In3 O54 C38 C67 -174.7(5) . . . . ?
In3 O55 C38 O54 -4.8(6) . . . . ?
In3 O55 C38 C67 175.2(6) . . . . ?
In3 O62 C52 O46 -2.4(6) . . . . ?
In3 O62 C52 C31 176.1(6) . . . . ?
In4 O1 C103 O31 4.2(7) . . . . ?
In4 O1 C103 C4 -175.9(6) . . . . ?
In4 O6 C32 O60 5.2(5) . . . . ?
In4 O6 C32 C101 -173.5(5) . . . . ?
In4 O31 C103 O1 -3.8(6) . . . . ?
In4 O31 C103 C4 176.4(7) . . . . ?
In4 O42 C77 O48 5.0(6) . . . . ?
In4 O42 C77 C99 -173.9(5) . . . . ?
In4 O48 C77 O42 -4.6(5) . . . . ?
In4 O48 C77 C99 174.3(6) . . . . ?
In4 O60 C32 O6 -6.0(6) . . . . ?
In4 O60 C32 C101 172.6(5) . . . . ?
Ti1 O9 C6 In1 175.6(5) . . . . ?
Ti1 O9 C6 O25 171.4(4) . . . . ?
Ti1 O9 C6 C10 -9.5(8) . . . . ?
Ti1 O59 C26 C10 1.7(9) . . . . ?
Ti1 O59 C26 C81 -177.7(4) . . . . ?
Ti2 O14 C59 C9 173.8(5) . . . . ?
Ti2 O14 C59 C99 -6.8(10) . . . . ?
Ti2 O48 C77 In4 -171.8(6) . . . . ?
Ti2 O48 C77 O42 -176.4(4) . . . . ?
Ti2 O48 C77 C99 2.5(9) . . . . ?
Ti3 O22 C79 C44 11.2(10) . . . . ?
Ti3 O22 C79 C91 -167.5(5) . . . . ?
Ti3 O40 C42 In2 -179.5(5) . . . . ?
Ti3 O40 C42 O38 -175.9(4) . . . . ?
Ti3 O40 C42 C44 7.1(9) . . . . ?
Ti4 O5 C40 In1 152.2(4) . . . . ?
Ti4 O5 C40 O24 154.3(4) . . . . ?
Ti4 O5 C40 C56 -29.3(9) . . . . ?
Ti4 O23 C97 C56 17.2(10) . . . . ?
Ti4 O23 C97 C66 -162.9(5) . . . . ?
Ti5 O6 C32 O60 172.1(4) . . . . ?
Ti5 O6 C32 C101 -6.6(9) . . . . ?
Ti5 O28 C63 C93 -160.4(5) . . . . ?
Ti5 O28 C63 C101 17.6(10) . . . . ?
Ti6 O2 C24 C28 162.6(4) . . . . ?
Ti6 O2 C24 C50 -17.5(9) . . . . ?
Ti6 O27 C22 In2 -153.8(4) . . . . ?
Ti6 O27 C22 O36 -155.8(4) . . . . ?
Ti6 O27 C22 C50 25.2(8) . . . . ?
Ti7 O10 C34 C14 14.3(10) . . . . ?
Ti7 O10 C34 C57 -165.3(5) . . . . ?
Ti7 O43 C12 In3 158.2(5) . . . . ?
Ti7 O43 C12 O32 161.0(4) . . . . ?
Ti7 O43 C12 C14 -18.6(9) . . . . ?
Ti8 O7 C16 C20 172.1(4) . . . . ?
Ti8 O7 C16 C67 -7.8(9) . . . . ?
Ti8 O55 C38 In3 -173.6(6) . . . . ?
Ti8 O55 C38 O54 -178.4(4) . . . . ?
Ti8 O55 C38 C67 1.6(10) . . . . ?
Ti9 O4 C105 C31 11.3(12) . . . . ?
Ti9 O4 C105 C78 -165.5(6) . . . . ?
Ti9 O46 C52 O62 168.0(4) . . . . ?
Ti9 O46 C52 C31 -10.6(9) . . . . ?
Ti10 O39 C8 O20 157.5(4) . . . . ?
Ti10 O39 C8 C18 -23.6(7) . . . . ?
Ti10 O61 C30 C18 18.4(8) . . . . ?
Ti10 O61 C30 C85 -161.1(4) . . . . ?
Ti11 O8 C58 C62 173.1(5) . . . . ?
Ti11 O8 C58 C70 -6.3(10) . . . . ?
Ti11 O16 C54 O30 -163.2(4) . . . . ?
Ti11 O16 C54 C70 18.2(9) . . . . ?
Ti12 O31 C103 In4 171.8(5) . . . . ?
Ti12 O31 C103 O1 168.0(5) . . . . ?
Ti12 O31 C103 C4 -11.9(11) . . . . ?
Ti12 O33 C89 C1 167.0(5) . . . . ?
Ti12 O33 C89 C4 -11.6(11) . . . . ?
O32 C12 C14 C34 -177.0(6) . . . . ?
O32 C12 C14 C65 3.3(9) . . . . ?
O2 Ti6 O17 Ti12 -141.8(4) . . . . ?
O2 Ti6 O45 Ti1 -32.2(6) . . . . ?
O2 C24 C28 C61 -179.6(5) . . . . ?
O2 C24 C50 C22 -2.4(9) . . . . ?
O2 C24 C50 C71 -179.0(5) . . . . ?
O4 Ti9 O35 Ti10 -175.3(6) . . . . ?
O5 Ti4 O63 Ti12 -48.3(6) . . . . ?
O5 C40 C56 C21 -175.1(6) . . . . ?
O5 C40 C56 C97 2.8(10) . . . . ?
O6 Ti5 O28 C63 -19.6(6) . . . . ?
O6 C32 C101 C63 -3.3(9) . . . . ?
O6 C32 C101 C72 175.0(6) . . . . ?
O7 Ti8 O18 Ti2 -33.7(8) . . . . ?
O7 Ti8 O19 Ti4 -140.9(5) . . . . ?
O7 C16 C20 C68 178.9(6) . . . . ?
O7 C16 C67 C38 2.4(10) . . . . ?
O7 C16 C67 C45 -177.9(6) . . . . ?
O8 Ti11 O58 Ti5 173.9(6) . . . . ?
O8 C58 C62 C39 179.4(7) . . . . ?
O8 C58 C70 C35 -179.5(6) . . . . ?
O8 C58 C70 C54 -5.0(10) . . . . ?
O9 Ti1 O37 Ti7 -172.4(6) . . . . ?
O9 Ti1 O45 Ti6 46.4(6) . . . . ?
O9 C6 C10 C26 4.0(9) . . . . ?
O9 C6 C10 C46 -178.7(5) . . . . ?
O10 Ti7 O37 Ti1 138.9(4) . . . . ?
O10 Ti7 O57 Ti3 44.5(6) . . . . ?
O10 C34 C57 C75 179.6(6) . . . . ?
O11 Ti1 O37 Ti7 53.7(5) . . . . ?
O11 Ti1 O45 Ti6 134.3(6) . . . . ?
O11 Ti4 O19 Ti8 -52.9(5) . . . . ?
O11 Ti4 O63 Ti12 -134.3(6) . . . . ?
O11 Ti10 O35 Ti9 -3.1(7) . . . . ?
O11 Ti10 O61 C30 -13.6(8) . . . . ?
O12 Ti3 O34 Ti2 -123.4(5) . . . . ?
O12 Ti3 O57 Ti7 -130.3(7) . . . . ?
O12 Ti11 O8 C58 -67.1(6) . . . . ?
O12 Ti11 O58 Ti5 77.3(7) . . . . ?
O13 Ti4 O19 Ti8 -127.6(5) . . . . ?
O13 Ti4 O63 Ti12 -124.5(9) . . . . ?
O13 Ti10 O35 Ti9 77.3(7) . . . . ?
O13 Ti10 O61 C30 -108.0(5) . . . . ?
O14 Ti2 O18 Ti8 -33.5(8) . . . . ?
O14 Ti2 O34 Ti3 -145.1(6) . . . . ?
O14 C59 C99 C77 -1.3(10) . . . . ?
O14 C59 C99 C95 -179.7(7) . . . . ?
O15 Ti3 O34 Ti2 -47.5(6) . . . . ?
O15 Ti3 O57 Ti7 -145.7(6) . . . . ?
O15 Ti6 O17 Ti12 51.5(4) . . . . ?
O15 Ti6 O45 Ti1 135.7(6) . . . . ?
O15 Ti11 O8 C58 1.0(10) . . . . ?
O15 Ti11 O58 Ti5 -1.9(7) . . . . ?
O16 Ti11 O8 C58 14.5(6) . . . . ?
O16 C54 C70 C35 172.6(6) . . . . ?
O16 C54 C70 C58 -1.9(9) . . . . ?
O17 Ti6 O45 Ti1 -122.7(6) . . . . ?
O17 Ti12 O63 Ti4 123.1(6) . . . . ?
O18 Ti2 O34 Ti3 -48.9(6) . . . . ?
O18 Ti8 O19 Ti4 -44.6(5) . . . . ?
O19 Ti4 O63 Ti12 124.1(6) . . . . ?
O19 Ti8 O18 Ti2 -124.5(8) . . . . ?
O20 C8 C18 C30 178.7(5) . . . . ?
O20 C8 C18 C48 1.9(8) . . . . ?
O21 Ti7 O37 Ti1 -53.9(5) . . . . ?
O21 Ti7 O57 Ti3 -124.2(6) . . . . ?
O21 Ti8 O18 Ti2 135.1(8) . . . . ?
O21 Ti8 O19 Ti4 51.8(5) . . . . ?
O21 Ti9 O4 C105 -5.8(11) . . . . ?
O21 Ti9 O35 Ti10 2.3(7) . . . . ?
O22 Ti3 O34 Ti2 141.9(6) . . . . ?
O22 Ti3 O57 Ti7 22.2(6) . . . . ?
O22 C79 C91 C64 179.0(6) . . . . ?
O23 Ti4 O19 Ti8 141.1(5) . . . . ?
O23 Ti4 O63 Ti12 33.0(6) . . . . ?
O24 C40 C56 C21 1.2(11) . . . . ?
O24 C40 C56 C97 179.0(7) . . . . ?
O25 C6 C10 C26 -177.0(5) . . . . ?
O25 C6 C10 C46 0.3(8) . . . . ?
O26 Ti7 O37 Ti1 -129.5(4) . . . . ?
O26 Ti9 O4 C105 -94.6(7) . . . . ?
O26 Ti9 O35 Ti10 83.1(7) . . . . ?
O27 Ti6 O17 Ti12 -169.7(7) . . . . ?
O27 Ti6 O45 Ti1 49.0(6) . . . . ?
O27 C22 C50 C24 -2.7(9) . . . . ?
O27 C22 C50 C71 173.9(6) . . . . ?
O28 Ti5 O58 Ti11 -174.6(6) . . . . ?
O28 C63 C93 C74 179.5(7) . . . . ?
O28 C63 C101 C32 -0.3(9) . . . . ?
O28 C63 C101 C72 -178.6(6) . . . . ?
O29 Ti2 O18 Ti8 136.0(8) . . . . ?
O29 Ti2 O34 Ti3 48.4(6) . . . . ?
O29 Ti5 O28 C63 -8.8(10) . . . . ?
O29 Ti5 O58 Ti11 2.6(7) . . . . ?
O29 Ti12 O17 Ti6 -51.1(5) . . . . ?
O29 Ti12 O63 Ti4 -136.2(6) . . . . ?
O30 C54 C70 C35 -5.9(9) . . . . ?
O30 C54 C70 C58 179.5(6) . . . . ?
O31 Ti12 O63 Ti4 -49.9(6) . . . . ?
O33 Ti12 O63 Ti4 32.2(6) . . . . ?
O34 Ti2 O18 Ti8 -123.9(8) . . . . ?
O34 Ti3 O57 Ti7 112.4(6) . . . . ?
O35 Ti9 O4 C105 167.1(7) . . . . ?
O35 Ti10 O61 C30 151.9(5) . . . . ?
O36 C22 C50 C24 178.4(6) . . . . ?
O36 C22 C50 C71 -5.0(9) . . . . ?
O37 Ti1 O45 Ti6 -125.2(6) . . . . ?
O37 Ti7 O57 Ti3 134.6(6) . . . . ?
O38 C42 C44 C36 -3.7(9) . . . . ?
O38 C42 C44 C79 -178.9(6) . . . . ?
O39 Ti10 O61 C30 -28.8(5) . . . . ?
O39 C8 C18 C30 -0.1(8) . . . . ?
O39 C8 C18 C48 -177.0(5) . . . . ?
O40 Ti3 O57 Ti7 -59.5(6) . . . . ?
O40 C42 C44 C36 173.2(6) . . . . ?
O40 C42 C44 C79 -2.1(9) . . . . ?
O41 Ti1 O37 Ti7 129.3(4) . . . . ?
O41 Ti1 O45 Ti6 128.6(8) . . . . ?
O41 Ti10 O35 Ti9 -82.9(7) . . . . ?
O41 Ti10 O61 C30 54.1(5) . . . . ?
O42 C77 C99 C59 -178.2(6) . . . . ?
O42 C77 C99 C95 0.2(10) . . . . ?
O43 Ti7 O37 Ti1 172.8(8) . . . . ?
O43 Ti7 O57 Ti3 -37.5(6) . . . . ?
O43 C12 C14 C34 2.7(9) . . . . ?
O43 C12 C14 C65 -177.0(6) . . . . ?
O45 Ti1 O37 Ti7 -40.8(4) . . . . ?
O45 Ti6 O17 Ti12 -44.3(4) . . . . ?
O46 Ti9 O4 C105 -14.8(7) . . . . ?
O48 Ti2 O18 Ti8 48.5(8) . . . . ?
O48 Ti2 O34 Ti3 174.8(8) . . . . ?
O48 C77 C99 C59 3.0(10) . . . . ?
O48 C77 C99 C95 -178.6(7) . . . . ?
O50 Ti5 O28 C63 -98.1(6) . . . . ?
O50 Ti5 O58 Ti11 83.8(7) . . . . ?
O50 Ti12 O17 Ti6 -126.4(4) . . . . ?
O51 Ti8 O19 Ti4 127.2(5) . . . . ?
O51 Ti9 O4 C105 66.7(7) . . . . ?
O51 Ti9 O35 Ti10 -78.0(7) . . . . ?
O52 Ti2 O34 Ti3 122.9(5) . . . . ?
O52 Ti5 O28 C63 61.6(6) . . . . ?
O52 Ti5 O58 Ti11 -78.1(7) . . . . ?
O54 C38 C67 C16 -179.8(6) . . . . ?
O54 C38 C67 C45 0.5(10) . . . . ?
O55 Ti8 O18 Ti2 48.2(8) . . . . ?
O55 C38 C67 C16 0.3(10) . . . . ?
O55 C38 C67 C45 -179.5(7) . . . . ?
O57 Ti3 O34 Ti2 44.5(6) . . . . ?
O57 Ti7 O37 Ti1 42.3(4) . . . . ?
O58 Ti5 O28 C63 162.3(6) . . . . ?
O58 Ti11 O8 C58 -166.4(6) . . . . ?
O59 Ti1 O37 Ti7 -137.5(4) . . . . ?
O59 Ti1 O45 Ti6 -35.5(6) . . . . ?
O59 C26 C81 C69 176.8(6) . . . . ?
O60 C32 C101 C63 178.1(6) . . . . ?
O60 C32 C101 C72 -3.6(9) . . . . ?
O61 Ti10 O35 Ti9 -178.1(6) . . . . ?
O61 C30 C85 C87 177.7(5) . . . . ?
O63 Ti4 O19 Ti8 42.9(5) . . . . ?
O63 Ti12 O17 Ti6 44.6(4) . . . . ?
O65 Ti6 O17 Ti12 127.5(4) . . . . ?
O65 Ti11 O8 C58 93.6(6) . . . . ?
O65 Ti11 O58 Ti5 -83.0(7) . . . . ?
C1 C11 C90 C86 1.5(17) . . . . ?
C4 C86 C90 C11 0.2(17) . . . . ?
C6 C10 C26 O59 -0.2(9) . . . . ?
C6 C10 C26 C81 179.2(5) . . . . ?
C6 C10 C46 C73 -178.5(6) . . . . ?
C8 C18 C30 O61 5.3(8) . . . . ?
C8 C18 C30 C85 -175.2(5) . . . . ?
C8 C18 C48 C107 176.0(6) . . . . ?
C9 C23 C88 C95 0.1(16) . . . . ?
C9 C59 C99 C77 178.0(7) . . . . ?
C9 C59 C99 C95 -0.4(11) . . . . ?
C10 C26 C81 C69 -2.6(9) . . . . ?
C10 C46 C73 C69 0.8(10) . . . . ?
C11 C1 C89 O33 -176.3(8) . . . . ?
C11 C1 C89 C4 2.3(13) . . . . ?
C12 C14 C34 O10 0.1(9) . . . . ?
C12 C14 C34 C57 179.7(6) . . . . ?
C12 C14 C65 C2 -178.9(6) . . . . ?
C13 C45 C67 C16 -1.5(12) . . . . ?
C13 C45 C67 C38 178.3(8) . . . . ?
C14 C34 C57 C75 0.0(10) . . . . ?
C16 C20 C68 C13 -0.6(11) . . . . ?
C16 C20 C68 C37 179.3(7) . . . . ?
C17 C35 C70 C54 -175.0(6) . . . . ?
C17 C35 C70 C58 -0.3(9) . . . . ?
C17 C39 C62 C58 0.3(12) . . . . ?
C18 C30 C85 C87 -1.8(9) . . . . ?
C18 C48 C107 C87 0.2(10) . . . . ?
C19 C66 C97 O23 177.7(7) . . . . ?
C19 C66 C97 C56 -2.4(11) . . . . ?
C20 C16 C67 C38 -177.5(6) . . . . ?
C20 C16 C67 C45 2.3(10) . . . . ?
C21 C56 C97 O23 -177.6(7) . . . . ?
C21 C56 C97 C66 2.5(11) . . . . ?
C22 C50 C71 C83 -177.2(6) . . . . ?
C23 C9 C59 O14 -179.7(8) . . . . ?
C23 C9 C59 C99 0.9(12) . . . . ?
C23 C88 C95 C99 0.5(15) . . . . ?
C24 C28 C61 C60 176.3(6) . . . . ?
C24 C28 C61 C83 -2.2(9) . . . . ?
C24 C50 C71 C83 -0.5(9) . . . . ?
C26 C10 C46 C73 -1.2(9) . . . . ?
C27 C23 C88 C95 -177.8(11) . . . . ?
C28 C24 C50 C22 177.5(5) . . . . ?
C28 C24 C50 C71 0.9(8) . . . . ?
C28 C61 C83 C71 2.6(10) . . . . ?
C29 C36 C44 C42 -173.1(6) . . . . ?
C29 C36 C44 C79 2.3(10) . . . . ?
C29 C64 C91 C79 2.8(11) . . . . ?
C30 C18 C48 C107 -1.0(9) . . . . ?
C30 C85 C87 C80 178.0(6) . . . . ?
C30 C85 C87 C107 1.1(9) . . . . ?
C34 C14 C65 C2 1.3(9) . . . . ?
C34 C57 C75 C2 -0.1(10) . . . . ?
C34 C57 C75 C7 179.2(7) . . . . ?
C35 C17 C39 C62 0.5(11) . . . . ?
C35 C17 C39 C100 -178.2(8) . . . . ?
C36 C29 C64 C91 -3.3(11) . . . . ?
C36 C29 C64 C92 174.5(7) . . . . ?
C36 C44 C79 O22 178.5(6) . . . . ?
C36 C44 C79 C91 -2.7(9) . . . . ?
C39 C17 C35 C70 -0.6(10) . . . . ?
C40 C56 C97 O23 4.5(11) . . . . ?
C40 C56 C97 C66 -175.3(7) . . . . ?
C42 C44 C79 O22 -6.2(10) . . . . ?
C42 C44 C79 C91 172.5(6) . . . . ?
C43 C19 C66 C97 0.7(13) . . . . ?
C43 C21 C56 C40 176.9(8) . . . . ?
C43 C21 C56 C97 -1.0(12) . . . . ?
C44 C79 C91 C64 0.2(11) . . . . ?
C45 C13 C68 C20 1.5(13) . . . . ?
C45 C13 C68 C37 -178.4(8) . . . . ?
C46 C10 C26 O59 -177.4(5) . . . . ?
C46 C10 C26 C81 2.0(9) . . . . ?
C47 C19 C43 C21 -179.2(9) . . . . ?
C47 C19 C66 C97 -179.2(8) . . . . ?
C48 C18 C30 O61 -177.8(5) . . . . ?
C48 C18 C30 C85 1.7(8) . . . . ?
C49 C15 C96 C78 -4(2) . . . . ?
C49 C15 C96 C104 176.3(15) . . . . ?
C49 C31 C52 O46 179.5(8) . . . . ?
C49 C31 C52 O62 1.1(11) . . . . ?
C49 C31 C105 O4 -178.4(8) . . . . ?
C49 C31 C105 C78 -1.6(13) . . . . ?
C50 C24 C28 C61 0.4(9) . . . . ?
C50 C71 C83 C61 -1.2(10) . . . . ?
C51 C74 C84 C72 178.0(10) . . . . ?
C51 C74 C93 C63 -178.1(9) . . . . ?
C52 C31 C49 C15 -179.2(11) . . . . ?
C52 C31 C105 O4 0.8(12) . . . . ?
C52 C31 C105 C78 177.6(8) . . . . ?
C53 C11 C90 C86 -178.9(12) . . . . ?
C56 C21 C43 C19 -0.7(14) . . . . ?
C59 C9 C23 C27 177.1(9) . . . . ?
C59 C9 C23 C88 -0.8(14) . . . . ?
C60 C61 C83 C71 -175.9(6) . . . . ?
C62 C58 C70 C35 1.1(9) . . . . ?
C62 C58 C70 C54 175.6(6) . . . . ?
C64 C29 C36 C44 0.8(11) . . . . ?
C65 C2 C75 C7 -178.5(7) . . . . ?
C65 C2 C75 C57 0.9(10) . . . . ?
C65 C14 C34 O10 179.8(6) . . . . ?
C65 C14 C34 C57 -0.6(9) . . . . ?
C66 C19 C43 C21 0.8(14) . . . . ?
C67 C16 C20 C68 -1.2(10) . . . . ?
C68 C13 C45 C67 -0.4(14) . . . . ?
C70 C58 C62 C39 -1.2(11) . . . . ?
C73 C69 C81 C26 2.3(11) . . . . ?
C75 C2 C65 C14 -1.5(10) . . . . ?
C80 C87 C107 C48 -177.0(6) . . . . ?
C81 C69 C73 C46 -1.4(11) . . . . ?
C82 C69 C73 C46 178.2(8) . . . . ?
C82 C69 C81 C26 -177.2(7) . . . . ?
C84 C72 C101 C32 -177.7(8) . . . . ?
C84 C72 C101 C63 0.7(11) . . . . ?
C84 C74 C93 C63 -2.0(13) . . . . ?
C85 C87 C107 C48 -0.3(10) . . . . ?
C86 C4 C89 O33 178.0(7) . . . . ?
C86 C4 C89 C1 -0.6(12) . . . . ?
C86 C4 C103 O1 13.0(12) . . . . ?
C86 C4 C103 O31 -167.1(8) . . . . ?
C88 C95 C99 C59 -0.4(12) . . . . ?
C88 C95 C99 C77 -178.8(8) . . . . ?
C89 C1 C11 C53 177.7(10) . . . . ?
C89 C1 C11 C90 -2.7(15) . . . . ?
C89 C4 C86 C90 -0.7(14) . . . . ?
C89 C4 C103 O1 -172.6(7) . . . . ?
C89 C4 C103 O31 7.3(12) . . . . ?
C92 C64 C91 C79 -174.9(7) . . . . ?
C93 C63 C101 C32 177.7(6) . . . . ?
C93 C63 C101 C72 -0.6(9) . . . . ?
C93 C74 C84 C72 2.0(15) . . . . ?
C96 C15 C49 C31 3(2) . . . . ?
C96 C78 C105 O4 177.5(11) . . . . ?
C96 C78 C105 C31 0.6(16) . . . . ?
C100 C39 C62 C58 179.0(8) . . . . ?
C101 C63 C93 C74 1.4(11) . . . . ?
C101 C72 C84 C74 -1.4(15) . . . . ?
C103 C4 C86 C90 174.0(9) . . . . ?
C103 C4 C89 O33 3.5(12) . . . . ?
C103 C4 C89 C1 -175.0(8) . . . . ?
C105 C31 C49 C15 0.1(16) . . . . ?
C105 C31 C52 O46 0.4(11) . . . . ?
C105 C31 C52 O62 -178.1(7) . . . . ?
C105 C78 C96 C15 2(2) . . . . ?
C105 C78 C96 C104 -178.0(13) . . . . ?

_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 -0.390 -0.618 -0.461 5384.0 1090.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.749
_oxdiff_exptl_absorpt_empirical_full_min 0.427
####################################################################### 
# 
# 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_ti12-5f_auto
_database_code_depnum_ccdc_archive 'CCDC 2403476'
loop_
_audit_author_name
_audit_author_address
'Xiaofeng Yi'
;fjirsm
China
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C94 H80 F12 In4 O66 Ti12, 2(C H4 O)'
_chemical_formula_sum            'C96 H87 F12 In4 O68 Ti12'
_chemical_formula_weight         3590.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N F Ti In'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.9080(4)
_cell_length_b                   22.5594(3)
_cell_length_c                   32.9320(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.374(2)
_cell_angle_gamma                90
_cell_volume                     14327.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52165
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      31.7950
_cell_measurement_theta_min      2.0850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7100
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            197254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.773
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  30.00   0.50    4.73    --   13.77 -22.00 -82.00  192
  2  ω    -16.00  93.00   0.50    4.73    --   13.77  22.00  82.00  218
  3  ω    -92.00 -41.00   0.50    4.73    --  -12.99 178.00 120.00  102
  4  ω    -91.00 -43.00   0.50    4.73    --  -12.99-178.00-150.00   96
  5  ω    -87.00  16.00   0.50    4.73    --  -12.99 -77.00 -90.00  206
  6  ω     -8.00  41.00   0.50    4.73    --   13.77  57.00 -90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0245330000
_diffrn_orient_matrix_UB_12      -0.0092049000
_diffrn_orient_matrix_UB_13      -0.0184492000
_diffrn_orient_matrix_UB_21      -0.0263923000
_diffrn_orient_matrix_UB_22      0.0000932000
_diffrn_orient_matrix_UB_23      0.0110394000
_diffrn_orient_matrix_UB_31      -0.0074306000
_diffrn_orient_matrix_UB_32      0.0300570000
_diffrn_orient_matrix_UB_33      -0.0056765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24557
_reflns_number_total             41960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.097
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1797
_refine_ls_number_reflns         41960
_refine_ls_number_restraints     1545
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²+33.6251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 In3-O67B
 2.22 with sigma of 0.001
 O53B-C98 = O12B-C67 = O27B-C99 = O67A-C97
 1.43 with sigma of 0.01
 O67A-H67F
 0.87 with sigma of 0.01
 O12A-C67
 1.43 with sigma of 0.01
 O27A-H27C
 0.87 with sigma of 0.01
 O53A-C98
 1.43 with sigma of 0.01
 O12A-H12C
 0.87 with sigma of 0.01
 C99-H27C
 1.895715 with sigma of 0.02
 C97-H67F
 1.886266 with sigma of 0.02
 In3-H67F
 2.935845 with sigma of 0.02
 C67-H12C
 1.899967 with sigma of 0.02
 In4-H27C
 2.7867 with sigma of 0.02
 In2-H12C
 2.844474 with sigma of 0.02
 In3-O67B \\sim In3-O67A
 with sigma of 0.02
 In2-O12B \\sim In2-O12A
 with sigma of 0.02
 In4-O27B \\sim In4-O27A
 with sigma of 0.02
 In1-O53B \\sim In1-O53A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O67B \\sim O67A \\sim C97: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O65 \\sim C93: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
O27B \\sim O27A \\sim C99: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
O46: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within
2A
O12B \\sim O12A \\sim C67: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
C86 \\sim C84: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O53B \\sim O53A \\sim C98: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
Uanis(C97) \\sim Ueq, Uanis(O67B) \\sim Ueq, Uanis(O67A) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C93, O65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O67B, In3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O67B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4, C65, C99, C6, C81, C8, C57, C10, C73, C12, C89, C14, C53, C16, C61, C18,
 C69, C20, C77, C22, C85, C24, C47, C26, C51, C28, C55, C30, C59, C32, C63, C34,
  C96, C36, C71, C38, C75, C40, C79, C42, C83, C44, C87, C46, C91, C48, C97,
 C50, C25, C52, C13, C54, C27, C56, C7, C58, C29, C60, C15, C62, C31, C64, C2,
 C66, C33, C68, C17, C70, C35, C72, C9, C74, C37, C76, C19, C78, C39, C80, C5,
 C82, C41, C84, C21, C86, C43, C88, C11, C90, C45, C92, C23, C94, C98, C95, C67,
  C3, C93, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In4, O27A, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In3, O67A, C97
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O12A, In2, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In1, O53A, C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In1, O53B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O27B, In4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O12B, In2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F3, C14, C55, C37, C87, C61, C69, O31, Ti6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F1, F9, F7, F2, F11, F3, F8, F4, F10, F5, F12, F6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: O67B(0.5) H67A(0.5) H67B(0.5) O12B(0.5) H12A(0.5) H12B(0.5)
 O53B(0.5) H53A(0.5) H53B(0.5) O27B(0.5) H27A(0.5) H27B(0.5) C98(0.5) H98A(0.5)
 H98B(0.5) H98C(0.5) C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5) C67(0.5) H67C(0.5)
 H67D(0.5) H67E(0.5) C99(0.5) H99A(0.5) H99B(0.5) H99C(0.5) O67A(0.5) H67F(0.5)
 O53A(0.5) H53C(0.5) O27A(0.5) H27C(0.5) O12A(0.5) H12C(0.5)
 Fixed Y: H67F(0.76424)
 Fixed Z: C97(0.60103) H67F(0.60708)
7.a Riding coordinates:
 O67B(H67A,H67B), C67(H67C,H67D,H67E), O65(H65)
7.b Rotating group:
 O4(H4A,H4B), O12B(H12A,H12B), O58(H58A,H58B), O9(H9A,H9B), O53B(H53A,H53B),
 O27B(H27A,H27B), O46(H46A,H46B)
7.c Me refined with riding coordinates:
 C99(H99A,H99B,H99C)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C22(H22), C28(H28), C32(H32), C34(H34), C42(H42), C46(H46),
 C48(H48), C54(H54), C58(H58), C62(H62), C70(H70), C74(H74), C80(H80), C82(H82),
  C86(H86), C88(H88), C95(H95), C49(H49), C25(H25), C13(H13), C55(H55),
 C57(H57), C29(H29), C15(H15), C61(H61), C2(H2), C17(H17), C69(H69), C35(H35),
 C75(H75), C77(H77), C79(H79), C83(H83), C21(H21)
7.e Fitted hexagon refined as free rotating group:
 C82(C84,C86,C88,C90,C92)
7.f Tetrahedral OH refined with riding coordinates:
 O33(H33)
7.g Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C5(H5A,H5B,
 H5C), C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C45(H45A,
 H45B,H45C), C47(H47A,H47B,H47C), C98(H98A,H98B,H98C), C97(H97A,H97B,H97C),
 C93(H93A,H93B,H93C)
7.h Idealised tetrahedral OH refined as rotating group:
 O53A(H53C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.48629(2) 0.51096(2) 0.72462(2) 0.03479(9) Uani 1 1 d D U . . .
In2 In 0.15185(2) 0.73197(2) 0.60287(2) 0.05007(11) Uani 1 1 d D U . . .
In3 In 0.69268(3) 0.72528(2) 0.57972(2) 0.07600(19) Uani 1 1 d D U . . .
In4 In 0.47109(2) 0.99313(2) 0.67543(2) 0.04932(12) Uani 1 1 d D U . . .
Ti1 Ti 0.39038(4) 0.67908(3) 0.71193(3) 0.03018(17) Uani 1 1 d . U . . .
Ti2 Ti 0.50831(7) 0.64473(4) 0.59423(4) 0.0560(3) Uani 1 1 d . U . . .
Ti3 Ti 0.33841(6) 0.64738(4) 0.60182(3) 0.0439(2) Uani 1 1 d . U . . .
Ti4 Ti 0.38509(4) 0.83146(3) 0.69657(3) 0.03539(19) Uani 1 1 d . U . . .
Ti5 Ti 0.29036(9) 0.71401(6) 0.51728(4) 0.0733(3) Uani 1 1 d . U . . .
Ti6 Ti 0.57407(5) 0.67579(4) 0.70349(4) 0.0423(2) Uani 1 1 d . U . . .
Ti7 Ti 0.33252(6) 0.81344(5) 0.58314(4) 0.0494(2) Uani 1 1 d . U . . .
Ti8 Ti 0.52339(5) 0.69004(4) 0.78480(3) 0.0436(2) Uani 1 1 d . U . . .
Ti9 Ti 0.50222(7) 0.81009(5) 0.57510(4) 0.0579(3) Uani 1 1 d . U . . .
Ti10 Ti 0.51929(5) 0.84770(4) 0.76696(4) 0.0452(2) Uani 1 1 d . U . . .
Ti11 Ti 0.46647(10) 0.71049(7) 0.50858(5) 0.0878(4) Uani 1 1 d . U . . .
Ti12 Ti 0.56959(5) 0.82711(4) 0.68645(4) 0.0449(2) Uani 1 1 d . U . . .
F1 F 0.13443(16) 0.47429(13) 0.73542(13) 0.0579(10) Uani 1 1 d . U . . .
F2 F 0.7442(2) 1.03777(19) 0.5686(2) 0.116(2) Uani 1 1 d . U . . .
F3 F 0.8431(2) 0.46770(19) 0.7247(2) 0.125(2) Uani 1 1 d . U . . .
F4 F 0.10933(17) 1.03826(15) 0.65820(16) 0.0773(13) Uani 1 1 d . U . . .
F5 F -0.0536(4) 0.7155(3) 0.39089(19) 0.155(2) Uani 1 1 d . U . . .
F6 F 0.82931(19) 1.03610(16) 0.68547(18) 0.0888(16) Uani 1 1 d . U . . .
F7 F 0.0762(3) 1.03555(18) 0.54637(18) 0.0983(15) Uani 1 1 d . U . . .
F8 F 0.1040(2) 0.41902(18) 0.61823(16) 0.0829(13) Uani 1 1 d . U . . .
F9 F 0.5370(4) 1.1091(2) 0.8856(2) 0.124(2) Uani 1 1 d . U . . .
F10 F 0.5875(3) 0.48137(19) 0.94899(13) 0.0934(16) Uani 1 1 d . U . . .
F11 F 0.6696(5) 0.6908(5) 0.3615(3) 0.219(4) Uani 1 1 d . U . . .
F12 F 0.7530(3) 0.41344(19) 0.6053(2) 0.117(2) Uani 1 1 d . U . . .
O67B O 0.80429(17) 0.7248(5) 0.5800(4) 0.0847(10) Uani 0.5 1 d D U P A 2
H67A H 0.839849 0.724684 0.601620 0.127 Uiso 0.5 1 d R U P A 2
H67B H 0.822268 0.724684 0.558500 0.127 Uiso 0.5 1 d R U P A 2
O4 O 0.7051(2) 0.73887(19) 0.64705(17) 0.0685(8) Uani 1 1 d . U . . .
H4A H 0.682300 0.711463 0.656820 0.103 Uiso 1 1 d R U . . .
H4B H 0.684855 0.771933 0.651121 0.103 Uiso 1 1 d R U . . .
O6 O 0.37715(17) 0.49277(13) 0.72365(11) 0.0354(6) Uani 1 1 d . U . . .
O8 O 0.4113(2) 0.82821(19) 0.56734(15) 0.0612(8) Uani 1 1 d . U . . .
O10 O 0.51442(18) 0.49768(15) 0.79273(12) 0.0397(6) Uani 1 1 d . U . . .
O12B O 0.0567(7) 0.7315(5) 0.6267(6) 0.0701(13) Uani 0.5 1 d D U P B 2
H12A H 0.041505 0.762096 0.644597 0.105 Uiso 0.5 1 d R U P B 2
H12B H 0.018033 0.701452 0.621963 0.105 Uiso 0.5 1 d R U P B 2
O14 O 0.49079(16) 0.68115(13) 0.72379(11) 0.0340(4) Uani 1 1 d . U . . .
O16 O 0.49206(19) 1.03554(15) 0.73823(16) 0.0558(6) Uani 1 1 d . U . . .
O18 O 0.29459(17) 0.66350(13) 0.71547(11) 0.0362(6) Uani 1 1 d . U . . .
O20 O 0.7178(3) 0.63136(19) 0.58806(19) 0.0802(12) Uani 1 1 d . U . . .
O22 O 0.39753(16) 0.58670(13) 0.71674(11) 0.0323(5) Uani 1 1 d . U . . .
O24 O 0.6094(3) 0.80298(18) 0.57676(18) 0.0717(9) Uani 1 1 d . U . . .
O26 O 0.41746(19) 0.85486(14) 0.75809(12) 0.0423(5) Uani 1 1 d . U . . .
O28 O 0.6854(4) 0.7179(2) 0.5127(2) 0.0965(10) Uani 1 1 d . U . . .
O30 O 0.59180(19) 0.48943(14) 0.72034(13) 0.0427(7) Uani 1 1 d . U . . .
O32 O 0.5447(2) 0.88862(17) 0.81705(14) 0.0579(8) Uani 1 1 d . U . . .
O34 O 0.37496(18) 0.67298(14) 0.65539(11) 0.0379(6) Uani 1 1 d . U . . .
O36 O 0.3104(2) 0.89880(17) 0.57872(14) 0.0575(8) Uani 1 1 d . U . . .
O38 O 0.48565(17) 0.83341(13) 0.70627(12) 0.0364(4) Uani 1 1 d . U . . .
O40 O 0.4957(3) 0.72404(18) 0.56863(15) 0.0632(6) Uani 1 1 d . U . . .
O42 O 0.38629(17) 0.92189(14) 0.68130(13) 0.0416(6) Uani 1 1 d . U . . .
O44 O 0.5226(3) 0.89503(18) 0.56939(17) 0.0679(10) Uani 1 1 d . U . . .
O48 O 0.2814(3) 0.8006(2) 0.52073(14) 0.0731(8) Uani 1 1 d . U . . .
O50 O 0.28645(18) 0.84935(14) 0.69268(13) 0.0421(7) Uani 1 1 d . U . . .
O52 O 0.1904(3) 0.7189(2) 0.53831(14) 0.0687(8) Uani 1 1 d . U . . .
O54 O 0.42391(19) 0.68116(15) 0.77731(11) 0.0400(5) Uani 1 1 d . U . . .
O56 O 0.4836(3) 0.7964(2) 0.51060(17) 0.0856(9) Uani 1 1 d . U . . .
O58 O 0.4513(2) 0.51587(15) 0.65587(12) 0.0420(6) Uani 1 1 d . U . . .
H58A H 0.412713 0.535803 0.648866 0.063 Uiso 1 1 d R U . . .
H58B H 0.480647 0.536927 0.646276 0.063 Uiso 1 1 d R U . . .
O60 O 0.4746(4) 0.7007(3) 0.45302(19) 0.1094(13) Uani 1 1 d . U . . .
O62 O 0.3242(2) 0.56353(15) 0.61556(13) 0.0473(7) Uani 1 1 d . U . . .
O64 O 0.55681(18) 0.91793(14) 0.67198(14) 0.0485(7) Uani 1 1 d . U . . .
O66 O 0.1239(2) 0.82496(18) 0.58920(15) 0.0605(9) Uani 1 1 d . U . . .
O68 O 0.37422(19) 0.81280(15) 0.63976(12) 0.0424(6) Uani 1 1 d . U . . .
O17 O 0.5232(2) 0.80896(16) 0.63220(14) 0.0531(7) Uani 1 1 d . U . . .
O35 O 0.5288(2) 0.77184(15) 0.78742(12) 0.0481(7) Uani 1 1 d . U . . .
O9 O 0.4371(2) 0.95939(17) 0.60911(14) 0.0573(7) Uani 1 1 d . U . . .
H9A H 0.468701 0.935654 0.604078 0.086 Uiso 1 1 d R U . . .
H9B H 0.400567 0.936899 0.606543 0.086 Uiso 1 1 d R U . . .
O37 O 0.51781(19) 0.59172(15) 0.77925(12) 0.0438(7) Uani 1 1 d . U . . .
O19 O 0.6612(2) 0.84253(16) 0.67551(17) 0.0620(10) Uani 1 1 d . U . . .
O39 O 0.56712(18) 0.58254(14) 0.70837(13) 0.0438(6) Uani 1 1 d . U . . .
O5 O 0.1320(2) 0.63854(18) 0.61287(15) 0.0607(9) Uani 1 1 d . U . . .
O41 O 0.59727(19) 0.75287(14) 0.70208(14) 0.0482(7) Uani 1 1 d . U . . .
O21 O 0.2889(3) 0.6336(2) 0.53849(13) 0.0661(8) Uani 1 1 d . U . . .
O43 O 0.5291(2) 0.66949(15) 0.64780(13) 0.0477(6) Uani 1 1 d . U . . .
O11 O 0.5333(3) 0.56014(17) 0.60549(16) 0.0659(9) Uani 1 1 d . U . . .
O45 O 0.4191(2) 0.62504(16) 0.59086(13) 0.0509(7) Uani 1 1 d . U . . .
O23 O 0.0816(3) 0.7188(2) 0.53956(17) 0.0771(9) Uani 1 1 d . U . . .
O47 O 0.5792(2) 1.01195(15) 0.67637(16) 0.0555(9) Uani 1 1 d . U . . .
O3 O 0.6140(3) 0.65023(17) 0.59405(19) 0.0786(10) Uani 1 1 d . U . . .
O49 O 0.2376(2) 0.65498(15) 0.61127(12) 0.0456(6) Uani 1 1 d . U . . .
O25 O 0.7164(3) 0.8204(2) 0.5767(2) 0.0863(13) Uani 1 1 d . U . . .
O51 O 0.60977(19) 0.67539(16) 0.76845(14) 0.0517(6) Uani 1 1 d . U . . .
O13 O 0.4868(3) 0.6298(2) 0.52827(17) 0.0877(9) Uani 1 1 d . U . . .
O53B O 0.4781(9) 0.4134(4) 0.7161(4) 0.0461(12) Uani 0.5 1 d D U P C 2
H53A H 0.435835 0.401047 0.719173 0.069 Uiso 0.5 1 d R U P C 2
H53B H 0.507278 0.393238 0.738078 0.069 Uiso 0.5 1 d R U P C 2
O27B O 0.4682(8) 1.0783(4) 0.6417(5) 0.0704(14) Uani 0.5 1 d D U P D 2
H27A H 0.434097 1.116648 0.641159 0.106 Uiso 0.5 1 d R U P D 2
H27B H 0.498317 1.092457 0.619817 0.106 Uiso 0.5 1 d R U P D 2
O55 O 0.2337(2) 0.81025(17) 0.59545(13) 0.0499(7) Uani 1 1 d . U . . .
O7 O 0.3705(3) 0.7104(2) 0.49989(16) 0.0862(10) Uani 1 1 d . U . . .
O57 O 0.3265(2) 0.72721(16) 0.57721(12) 0.0507(6) Uani 1 1 d . U . . .
O29 O 0.2251(4) 0.7051(3) 0.46556(15) 0.0950(11) Uani 1 1 d . U . . .
O59 O 0.3609(2) 1.01469(15) 0.66752(16) 0.0577(9) Uani 1 1 d . U . . .
O15 O 0.5809(4) 0.7108(3) 0.51924(19) 0.0986(12) Uani 1 1 d . U . . .
O61 O 0.5517(2) 0.66924(16) 0.84089(13) 0.0544(8) Uani 1 1 d . U . . .
O31 O 0.6671(2) 0.65566(16) 0.69742(17) 0.0622(9) Uani 1 1 d . U . . .
O63 O 0.60538(19) 0.85267(15) 0.74852(15) 0.0523(6) Uani 1 1 d . U . . .
O2 O 0.36867(16) 0.75770(13) 0.71257(11) 0.0329(6) Uani 1 1 d . U . . .
O1 O 0.50738(19) 0.94005(15) 0.74290(14) 0.0489(7) Uani 1 1 d . U . . .
C4 C 0.5706(4) 0.9897(3) 0.5651(3) 0.083(2) Uani 1 1 d . U . . .
H4 H 0.526355 1.006852 0.563127 0.099 Uiso 1 1 calc R U . . .
C6 C 0.5779(4) 0.5278(3) 0.9220(2) 0.0579(14) Uani 1 1 d . U . . .
C8 C 0.3541(2) 0.54518(18) 0.72063(15) 0.0293(8) Uani 1 1 d . U . . .
C10 C 0.0351(5) 0.7138(3) 0.4533(3) 0.0981(15) Uani 1 1 d . U . . .
H10 H 0.001521 0.715640 0.469265 0.118 Uiso 1 1 calc R U . . .
C12 C 0.5252(2) 0.5508(2) 0.80616(17) 0.0365(8) Uani 1 1 d . U . . .
C14 C 0.7977(4) 0.5137(3) 0.7175(3) 0.082(3) Uani 1 1 d . U . . .
C16 C 0.5476(2) 0.5636(2) 0.85123(17) 0.0387(8) Uani 1 1 d . U . . .
C18 C 0.1075(5) 0.7123(3) 0.4727(2) 0.0846(13) Uani 1 1 d . U . . .
C20 C 0.2833(2) 0.55776(19) 0.72232(15) 0.0292(8) Uani 1 1 d . U . . .
C22 C 0.2411(2) 0.5098(2) 0.72718(17) 0.0366(10) Uani 1 1 d . U . . .
H22 H 0.258001 0.470331 0.728059 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5772(4) 0.9276(3) 0.5682(2) 0.0648(16) Uani 1 1 d . U . . .
C26 C 0.2571(2) 0.6157(2) 0.72064(15) 0.0323(9) Uani 1 1 d . U . . .
C28 C 0.2551(4) 0.9901(3) 0.5593(3) 0.077(2) Uani 1 1 d . U . . .
H28 H 0.297915 1.006866 0.557146 0.092 Uiso 1 1 calc R U . . .
C30 C 0.2679(2) 0.9528(2) 0.67522(18) 0.0387(10) Uani 1 1 d . U . . .
C32 C 0.6383(4) 0.4270(3) 0.6109(3) 0.0723(18) Uani 1 1 d . U . . .
H32 H 0.634160 0.385332 0.613919 0.087 Uiso 1 1 calc R U . . .
C34 C 0.1753(3) 0.8902(2) 0.6850(2) 0.0452(12) Uani 1 1 d . U . . .
H34 H 0.158895 0.852801 0.691587 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5401(5) 1.0545(3) 0.8670(3) 0.088(2) Uani 1 1 d . U . . .
C38 C 0.5073(3) 0.9896(2) 0.7611(2) 0.0491(9) Uani 1 1 d . U . . .
C40 C 0.0165(7) 0.7123(4) 0.4102(3) 0.121(2) Uani 1 1 d . U . . .
C42 C 0.2218(3) 1.0009(2) 0.6661(2) 0.0463(12) Uani 1 1 d . U . . .
H42 H 0.237162 1.038904 0.659757 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6117(3) 0.5405(2) 0.71298(17) 0.0372(10) Uani 1 1 d . U . . .
C46 C 0.5921(4) 0.5840(3) 0.9373(2) 0.0638(16) Uani 1 1 d . U . . .
H46 H 0.608090 0.590502 0.966659 0.077 Uiso 1 1 calc R U . . .
C48 C 0.7186(3) 0.9973(2) 0.6799(2) 0.0508(15) Uani 1 1 d . U . . .
H48 H 0.700721 1.036391 0.679765 0.061 Uiso 1 1 calc R U . . .
C50 C 0.6511(4) 0.5479(3) 0.5993(2) 0.0620(16) Uani 1 1 d . U . . .
C52 C 0.6750(3) 0.9487(2) 0.67797(19) 0.0407(11) Uani 1 1 d . U . . .
C54 C 0.5828(4) 0.4646(3) 0.6113(2) 0.0623(15) Uani 1 1 d . U . . .
H54 H 0.540974 0.448604 0.615672 0.075 Uiso 1 1 calc R U . . .
C56 C 0.1538(3) 0.9914(2) 0.6668(2) 0.0504(13) Uani 1 1 d . U . . .
C58 C 0.5620(4) 0.9504(3) 0.8759(3) 0.0726(16) Uani 1 1 d . U . . .
H58 H 0.576149 0.917106 0.893605 0.087 Uiso 1 1 calc R U . . .
C60 C 0.5599(3) 0.6217(2) 0.86688(18) 0.0437(10) Uani 1 1 d . U . . .
C62 C 0.7081(4) 0.5100(3) 0.5999(3) 0.077(2) Uani 1 1 d . U . . .
H62 H 0.750735 0.525013 0.596077 0.092 Uiso 1 1 calc R U . . .
C64 C 0.2446(2) 0.8968(2) 0.68449(18) 0.0385(10) Uani 1 1 d . U . . .
C66 C 0.6208(5) 0.7119(3) 0.4953(3) 0.0839(12) Uani 1 1 d . U . . .
C68 C 0.1753(3) 0.5208(2) 0.7306(2) 0.0443(12) Uani 1 1 d . U . . .
C70 C 0.0633(7) 0.7087(4) 0.3863(3) 0.125(2) Uani 1 1 d . U . . .
H70 H 0.047501 0.708501 0.356622 0.150 Uiso 1 1 calc R U . . .
C72 C 0.1808(3) 0.8455(2) 0.58644(18) 0.0472(10) Uani 1 1 d . U . . .
C74 C 0.5596(5) 1.0067(4) 0.8930(3) 0.087(2) Uani 1 1 d . U . . .
H74 H 0.571406 1.011886 0.922556 0.104 Uiso 1 1 calc R U . . .
C76 C 0.6009(3) 0.9598(2) 0.6753(2) 0.0436(12) Uani 1 1 d . U . . .
C78 C 0.2898(7) 0.5821(4) 0.5156(3) 0.127(5) Uani 1 1 d . U . . .
H78A H 0.337096 0.574782 0.512938 0.191 Uiso 1 1 calc R U . . .
H78B H 0.258625 0.586656 0.487607 0.191 Uiso 1 1 calc R U . . .
H78C H 0.274503 0.548669 0.529964 0.191 Uiso 1 1 calc R U . . .
C80 C 0.1901(3) 0.6252(2) 0.72581(19) 0.0440(12) Uani 1 1 d . U . . .
H80 H 0.172610 0.664380 0.725633 0.053 Uiso 1 1 calc R U . . .
C82 C 0.6419(3) 0.7022(3) 0.4262(2) 0.139(3) Uani 1 1 d G U . . .
H82 H 0.690089 0.704831 0.439189 0.166 Uiso 1 1 calc R U . . .
C84 C 0.6194(4) 0.6955(4) 0.3830(2) 0.148(2) Uani 1 1 d G U . . .
C86 C 0.5490(4) 0.6916(3) 0.36400(15) 0.148(2) Uani 1 1 d G U . . .
H86 H 0.533607 0.686998 0.334463 0.178 Uiso 1 1 calc R U . . .
C88 C 0.5010(4) 0.6944(3) 0.38821(18) 0.117(2) Uani 1 1 d G U . . .
H88 H 0.452779 0.691768 0.375228 0.140 Uiso 1 1 calc R U . . .
C90 C 0.5234(4) 0.7011(2) 0.43142(17) 0.0966(15) Uani 1 1 d G U . . .
C92 C 0.5939(4) 0.7050(3) 0.45042(15) 0.0970(14) Uani 1 1 d G U . . .
C94 C 0.1897(3) 0.6174(2) 0.61276(18) 0.0456(9) Uani 1 1 d . U . . .
C95 C 0.5561(3) 0.5163(3) 0.87953(19) 0.0509(12) Uani 1 1 d . U . . .
H95 H 0.547079 0.476813 0.869671 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3404(3) 0.9638(2) 0.67447(19) 0.0419(11) Uani 1 1 d . U . . .
C49 C 0.2219(4) 0.4309(3) 0.6203(2) 0.0577(13) Uani 1 1 d . U . . .
H49 H 0.227636 0.389070 0.622307 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5828(3) 0.6313(3) 0.90970(19) 0.0562(13) Uani 1 1 d . U . . .
H25 H 0.592194 0.670535 0.920104 0.067 Uiso 1 1 calc R U . . .
C51 C 0.5883(4) 0.5256(3) 0.6052(2) 0.0615(15) Uani 1 1 d . U . . .
C13 C 0.1295(3) 0.9381(2) 0.6758(2) 0.0490(13) Uani 1 1 d . U . . .
H13 H 0.082096 0.933385 0.675907 0.059 Uiso 1 1 calc R U . . .
C53 C 0.6443(4) 0.9046(3) 0.5713(2) 0.0600(14) Uani 1 1 d . U . . .
C27 C 0.2032(3) 0.5531(2) 0.61516(17) 0.0445(10) Uani 1 1 d . U . . .
C55 C 0.7294(3) 0.5033(3) 0.7168(3) 0.067(2) Uani 1 1 d . U . . .
H55 H 0.713785 0.464304 0.720394 0.080 Uiso 1 1 calc R U . . .
C7 C 0.7016(3) 0.8909(2) 0.6775(2) 0.0450(12) Uani 1 1 d . U . . .
C57 C 0.7013(4) 0.9415(3) 0.5708(2) 0.0649(16) Uani 1 1 d . U . . .
H57 H 0.745925 0.925209 0.572606 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1496(3) 0.5774(2) 0.7312(2) 0.0493(14) Uani 1 1 d . U . . .
H29 H 0.104507 0.583552 0.735175 0.059 Uiso 1 1 calc R U . . .
C59 C 0.6723(3) 0.8382(3) 0.7746(3) 0.0710(17) Uani 1 1 d . U . . .
H59A H 0.673228 0.846721 0.803945 0.106 Uiso 1 1 calc R U . . .
H59B H 0.707787 0.862016 0.766211 0.106 Uiso 1 1 calc R U . . .
H59C H 0.681790 0.796030 0.771607 0.106 Uiso 1 1 calc R U . . .
C15 C 0.7717(3) 0.8841(2) 0.6797(2) 0.0476(13) Uani 1 1 d . U . . .
H15 H 0.790161 0.845322 0.679488 0.057 Uiso 1 1 calc R U . . .
C61 C 0.7773(3) 0.6164(3) 0.7038(3) 0.076(2) Uani 1 1 d . U . . .
H61 H 0.793275 0.654608 0.698479 0.091 Uiso 1 1 calc R U . . .
C31 C 0.2695(3) 0.5302(2) 0.61656(18) 0.0454(10) Uani 1 1 d . U . . .
C63 C 0.6793(3) 0.6752(3) 0.7942(3) 0.0766(18) Uani 1 1 d . U . . .
H63A H 0.694686 0.634250 0.800623 0.115 Uiso 1 1 calc R U . . .
H63B H 0.680832 0.696501 0.820388 0.115 Uiso 1 1 calc R U . . .
H63C H 0.710058 0.694835 0.779307 0.115 Uiso 1 1 calc R U . . .
C2 C 0.2778(3) 0.4675(2) 0.61952(19) 0.0507(12) Uani 1 1 d . U . . .
H2 H 0.321978 0.450530 0.620949 0.061 Uiso 1 1 calc R U . . .
C65 C 0.6906(4) 1.0009(3) 0.5675(3) 0.084(3) Uani 1 1 d . U . . .
C33 C 0.7870(3) 0.9884(2) 0.6821(2) 0.0547(16) Uani 1 1 d . U . . .
C96 C 0.1333(4) 0.9999(3) 0.5543(3) 0.0727(17) Uani 1 1 d . U . . .
C17 C 0.8153(3) 0.9326(2) 0.6821(2) 0.0482(13) Uani 1 1 d . U . . .
H17 H 0.863280 0.927541 0.683785 0.058 Uiso 1 1 calc R U . . .
C69 C 0.8229(4) 0.5694(3) 0.7112(3) 0.098(3) Uani 1 1 d . U . . .
H69 H 0.870518 0.574955 0.712059 0.118 Uiso 1 1 calc R U . . .
C35 C 0.1471(4) 0.5155(3) 0.6160(2) 0.0568(13) Uani 1 1 d . U . . .
H35 H 0.102468 0.531367 0.614944 0.068 Uiso 1 1 calc R U . . .
C71 C 0.1554(6) 0.7072(3) 0.4496(2) 0.0879(12) Uani 1 1 d . U . . .
C9 C 0.1265(4) 0.7158(3) 0.5193(2) 0.0666(10) Uani 1 1 d . U . . .
C73 C 0.6993(5) 0.4514(3) 0.6061(3) 0.084(2) Uani 1 1 d . U . . .
C37 C 0.6830(3) 0.5513(2) 0.71064(19) 0.0432(12) Uani 1 1 d . U . . .
C75 C 0.5245(4) 1.0500(3) 0.8250(3) 0.0730(16) Uani 1 1 d . U . . .
H75 H 0.513230 1.084301 0.807870 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5251(3) 0.9943(2) 0.8070(2) 0.0536(9) Uani 1 1 d . U . . .
C77 C 0.1953(5) 1.0246(3) 0.5509(3) 0.081(2) Uani 1 1 d . U . . .
H77 H 0.197024 1.064969 0.542936 0.097 Uiso 1 1 calc R U . . .
C39 C 0.6605(4) 0.6117(3) 0.5935(2) 0.0660(17) Uani 1 1 d . U . . .
C79 C 0.6252(4) 1.0262(3) 0.5648(3) 0.097(3) Uani 1 1 d . U . . .
H79 H 0.618983 1.067913 0.562745 0.117 Uiso 1 1 calc R U . . .
C5 C 0.3845(3) 0.6748(3) 0.80776(18) 0.0542(13) Uani 1 1 d . U . . .
H5A H 0.340069 0.695489 0.798093 0.081 Uiso 1 1 calc R U . . .
H5B H 0.410258 0.691939 0.834437 0.081 Uiso 1 1 calc R U . . .
H5C H 0.375973 0.632667 0.811692 0.081 Uiso 1 1 calc R U . . .
C81 C 0.2698(6) 0.8404(4) 0.4879(3) 0.104(3) Uani 1 1 d . U . . .
H81A H 0.307620 0.837735 0.473807 0.156 Uiso 1 1 calc R U . . .
H81B H 0.267780 0.880648 0.498699 0.156 Uiso 1 1 calc R U . . .
H81C H 0.225738 0.831000 0.467922 0.156 Uiso 1 1 calc R U . . .
C41 C 0.1880(3) 0.9066(3) 0.57348(19) 0.0511(11) Uani 1 1 d . U . . .
C83 C 0.1335(7) 0.7054(4) 0.4048(2) 0.1169(19) Uani 1 1 d . U . . .
H83 H 0.166292 0.701994 0.388300 0.140 Uiso 1 1 calc R U . . .
C21 C 0.1282(4) 0.9427(3) 0.5656(2) 0.0607(14) Uani 1 1 d . U . . .
H21 H 0.085164 0.927163 0.568219 0.073 Uiso 1 1 calc R U . . .
C85 C 0.4872(8) 0.5779(5) 0.5073(3) 0.146(5) Uani 1 1 d . U . . .
H85A H 0.534961 0.568031 0.506767 0.219 Uiso 1 1 calc R U . . .
H85B H 0.458892 0.582132 0.478503 0.219 Uiso 1 1 calc R U . . .
H85C H 0.468208 0.546237 0.521459 0.219 Uiso 1 1 calc R U . . .
C43 C 0.2520(3) 0.9307(3) 0.5708(2) 0.0554(13) Uani 1 1 d . U . . .
C87 C 0.7080(3) 0.6082(2) 0.7039(2) 0.0541(16) Uani 1 1 d . U . . .
C11 C 0.1583(4) 0.4562(3) 0.6182(2) 0.0616(14) Uani 1 1 d . U . . .
C89 C 0.3819(3) 0.8437(2) 0.7900(2) 0.0541(13) Uani 1 1 d . U . . .
H89A H 0.335404 0.861051 0.781734 0.081 Uiso 1 1 calc R U . . .
H89B H 0.407782 0.861470 0.816365 0.081 Uiso 1 1 calc R U . . .
H89C H 0.378180 0.800797 0.793660 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4741(9) 0.8343(4) 0.4799(3) 0.174(7) Uani 1 1 d . U . . .
H45A H 0.424571 0.836342 0.465893 0.261 Uiso 1 1 calc R U . . .
H45B H 0.500125 0.821647 0.459835 0.261 Uiso 1 1 calc R U . . .
H45C H 0.490279 0.873505 0.491011 0.261 Uiso 1 1 calc R U . . .
C91 C 0.6563(4) 0.8406(3) 0.5749(2) 0.0681(17) Uani 1 1 d . U . . .
C23 C 0.5437(3) 0.9439(3) 0.8331(2) 0.0547(11) Uani 1 1 d . U . . .
O33 O 0.5812(4) 0.3344(3) 0.7304(4) 0.189(5) Uani 1 1 d . U . . .
H33 H 0.566694 0.299917 0.732829 0.284 Uiso 1 1 calc R U . . .
C47 C 0.6407(5) 0.3315(6) 0.7171(4) 0.147(5) Uani 1 1 d . U . . .
H47A H 0.629836 0.337646 0.686696 0.220 Uiso 1 1 calc R U . . .
H47B H 0.662099 0.292428 0.723865 0.220 Uiso 1 1 calc R U . . .
H47C H 0.672896 0.362282 0.731116 0.220 Uiso 1 1 calc R U . . .
C98 C 0.4449(6) 0.3749(4) 0.7407(4) 0.0521(15) Uani 0.5 1 d D U P C 1
H98A H 0.419208 0.348494 0.718595 0.078 Uiso 0.5 1 calc R U P C 1
H98B H 0.412086 0.398243 0.751916 0.078 Uiso 0.5 1 calc R U P C 1
H98C H 0.474032 0.351135 0.763258 0.078 Uiso 0.5 1 calc R U P C 1
C97 C 0.8595(7) 0.6850(6) 0.601030 0.0880(12) Uani 0.5 1 d D U P A 1
H97A H 0.842383 0.659323 0.576660 0.132 Uiso 0.5 1 calc R U P A 1
H97B H 0.867183 0.661368 0.626735 0.132 Uiso 0.5 1 calc R U P A 1
H97C H 0.903202 0.703443 0.599189 0.132 Uiso 0.5 1 calc R U P A 1
C67 C 0.0491(7) 0.7234(7) 0.6628(5) 0.0730(16) Uani 0.5 1 d D U P B 1
H67C H 0.072401 0.684835 0.664652 0.109 Uiso 0.5 1 d R U P B 1
H67D H -0.000899 0.717305 0.658462 0.109 Uiso 0.5 1 d R U P B 1
H67E H 0.066981 0.745555 0.688782 0.109 Uiso 0.5 1 d R U P B 1
C99 C 0.5131(7) 1.1312(5) 0.6581(6) 0.0778(18) Uani 0.5 1 d D U P D 1
H99A H 0.493018 1.167461 0.643733 0.117 Uiso 0.5 1 calc R U P D 1
H99B H 0.530122 1.139078 0.688177 0.117 Uiso 0.5 1 calc R U P D 1
H99C H 0.551684 1.118002 0.646764 0.117 Uiso 0.5 1 calc R U P D 1
O67A O 0.8110(5) 0.7287(4) 0.6017(4) 0.0861(10) Uani 0.5 1 d D U P A 1
H67F H 0.8334(9) 0.764240 0.607080 0.129 Uiso 0.5 1 d D U P E 1
O53A O 0.4870(8) 0.4132(4) 0.7240(4) 0.0460(12) Uani 0.5 1 d D U P C 1
H53C H 0.516966 0.393328 0.715920 0.069 Uiso 0.5 1 calc R U P C 1
O27A O 0.4610(8) 1.0856(4) 0.6517(5) 0.0707(13) Uani 0.5 1 d D U P D 1
H27C H 0.428(4) 1.096(2) 0.630(3) 0.106 Uiso 0.5 1 d D U P F 1
O12A O 0.0576(7) 0.7494(5) 0.6252(5) 0.0697(12) Uani 0.5 1 d D U P B 1
H12C H 0.020(3) 0.768(6) 0.613(2) 0.105 Uiso 0.5 1 d D U P G 1
O46 O 0.20910(19) 0.74706(16) 0.66769(11) 0.0426(6) Uani 1 1 d . U . . .
H46A H 0.234860 0.716339 0.676839 0.064 Uiso 1 1 d R U . . .
H46B H 0.238473 0.775893 0.668619 0.064 Uiso 1 1 d R U . . .
C93 C -0.0279(11) 0.8461(9) 0.5014(7) 0.263(6) Uani 1 1 d . U . . .
H93A H -0.051551 0.843799 0.471533 0.395 Uiso 1 1 calc R U . . .
H93B H 0.022407 0.846377 0.504602 0.395 Uiso 1 1 calc R U . . .
H93C H -0.041745 0.882570 0.513292 0.395 Uiso 1 1 calc R U . . .
O65 O -0.0464(8) 0.7961(7) 0.5227(5) 0.267(6) Uani 1 1 d . U . . .
H65 H -0.011582 0.773805 0.529161 0.400 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O6 2.204(3) . ?
In1 O10 2.193(4) . ?
In1 O22 2.425(3) . ?
In1 O30 2.194(3) . ?
In1 O58 2.200(4) . ?
In1 O39 2.431(3) . ?
In1 O53B 2.220(9) . ?
In1 O53A 2.205(9) . ?
In2 O12B 2.223(10) . ?
In2 O52 2.451(5) . ?
In2 O66 2.188(4) . ?
In2 O5 2.184(4) . ?
In2 O23 2.223(5) . ?
In2 O49 2.403(4) . ?
In2 O12A 2.212(9) . ?
In2 O46 2.183(4) . ?
In3 O67B 2.2194(10) . ?
In3 O4 2.191(5) . ?
In3 O20 2.179(4) . ?
In3 O24 2.398(4) . ?
In3 O28 2.182(6) . ?
In3 O3 2.431(4) . ?
In3 O25 2.205(4) . ?
In3 O67A 2.287(9) . ?
In4 O16 2.222(5) . ?
In4 O42 2.373(3) . ?
In4 O64 2.429(3) . ?
In4 O9 2.252(5) . ?
In4 O47 2.185(4) . ?
In4 O27B 2.213(9) . ?
In4 O59 2.199(4) . ?
In4 O27A 2.219(9) . ?
Ti1 O14 1.940(3) . ?
Ti1 O18 1.971(3) . ?
Ti1 O22 2.092(3) . ?
Ti1 O34 1.815(4) . ?
Ti1 O54 2.091(4) . ?
Ti1 O2 1.827(3) . ?
Ti2 O40 1.967(4) . ?
Ti2 O43 1.798(4) . ?
Ti2 O11 1.984(4) . ?
Ti2 O45 1.808(4) . ?
Ti2 O3 2.109(5) . ?
Ti2 O13 2.134(5) . ?
Ti3 O34 1.827(4) . ?
Ti3 O62 1.982(4) . ?
Ti3 O21 2.097(4) . ?
Ti3 O45 1.803(4) . ?
Ti3 O49 2.112(4) . ?
Ti3 O57 1.965(4) . ?
Ti4 O26 2.037(4) . ?
Ti4 O38 1.948(3) . ?
Ti4 O42 2.103(3) . ?
Ti4 O50 1.978(3) . ?
Ti4 O68 1.877(4) . ?
Ti4 O2 1.800(3) . ?
Ti5 O48 1.967(5) . ?
Ti5 O52 2.266(6) . ?
Ti5 O21 1.947(5) . ?
Ti5 O7 1.825(6) . ?
Ti5 O57 1.948(4) . ?
Ti5 O29 1.879(6) . ?
Ti6 O14 1.939(3) . ?
Ti6 O39 2.117(3) . ?
Ti6 O41 1.803(3) . ?
Ti6 O43 1.836(4) . ?
Ti6 O51 2.080(5) . ?
Ti6 O31 1.965(4) . ?
Ti7 O8 1.803(4) . ?
Ti7 O36 1.973(4) . ?
Ti7 O48 2.075(5) . ?
Ti7 O68 1.843(4) . ?
Ti7 O55 2.107(4) . ?
Ti7 O57 1.956(4) . ?
Ti8 O14 1.962(4) . ?
Ti8 O54 1.944(4) . ?
Ti8 O35 1.849(4) . ?
Ti8 O37 2.226(4) . ?
Ti8 O51 1.953(4) . ?
Ti8 O61 1.853(4) . ?
Ti9 O8 1.810(5) . ?
Ti9 O24 2.127(5) . ?
Ti9 O40 1.954(4) . ?
Ti9 O44 1.977(4) . ?
Ti9 O56 2.086(5) . ?
Ti9 O17 1.823(5) . ?
Ti10 O26 1.982(4) . ?
Ti10 O32 1.848(4) . ?
Ti10 O38 1.971(4) . ?
Ti10 O35 1.832(4) . ?
Ti10 O63 1.959(4) . ?
Ti10 O1 2.221(4) . ?
Ti11 O40 1.942(5) . ?
Ti11 O56 1.967(5) . ?
Ti11 O60 1.890(5) . ?
Ti11 O13 1.941(6) . ?
Ti11 O7 1.861(7) . ?
Ti11 O15 2.217(7) . ?
Ti12 O38 1.944(3) . ?
Ti12 O64 2.105(3) . ?
Ti12 O17 1.842(5) . ?
Ti12 O19 1.976(4) . ?
Ti12 O41 1.798(3) . ?
Ti12 O63 2.072(5) . ?
F1 C68 1.360(5) . ?
F2 C65 1.345(8) . ?
F3 C14 1.356(6) . ?
F4 C56 1.363(6) . ?
F5 C40 1.384(13) . ?
F6 C33 1.354(6) . ?
F7 C96 1.364(8) . ?
F8 C11 1.367(7) . ?
F9 C36 1.383(8) . ?
F10 C6 1.356(7) . ?
F11 C84 1.364(8) . ?
F12 C73 1.374(8) . ?
O67B H67A 0.8699 . ?
O67B H67B 0.8700 . ?
O4 H4A 0.8736 . ?
O4 H4B 0.8734 . ?
O6 C8 1.263(5) . ?
O10 C12 1.276(6) . ?
O12B H12A 1.0014 . ?
O12B H12B 1.0088 . ?
O16 C38 1.274(7) . ?
O18 C26 1.346(5) . ?
O20 C39 1.278(8) . ?
O22 C8 1.302(5) . ?
O24 C91 1.275(8) . ?
O26 C89 1.426(7) . ?
O28 C66 1.280(11) . ?
O30 C44 1.262(6) . ?
O32 C23 1.357(7) . ?
O36 C43 1.336(7) . ?
O42 C3 1.295(5) . ?
O44 C24 1.322(8) . ?
O48 C81 1.380(8) . ?
O50 C64 1.342(6) . ?
O52 C9 1.272(9) . ?
O54 C5 1.426(7) . ?
O56 C45 1.300(10) . ?
O58 H58A 0.8709 . ?
O58 H58B 0.8705 . ?
O60 C90 1.339(7) . ?
O62 C31 1.330(7) . ?
O64 C76 1.275(6) . ?
O66 C72 1.247(7) . ?
O9 H9A 0.8732 . ?
O9 H9B 0.8731 . ?
O37 C12 1.263(6) . ?
O19 C7 1.347(6) . ?
O39 C44 1.282(5) . ?
O5 C94 1.244(7) . ?
O21 C78 1.387(9) . ?
O11 C51 1.346(7) . ?
O23 C9 1.244(10) . ?
O47 C76 1.258(6) . ?
O3 C39 1.274(7) . ?
O49 C94 1.286(6) . ?
O25 C91 1.265(8) . ?
O51 C63 1.434(7) . ?
O13 C85 1.360(9) . ?
O53B H53A 0.9149 . ?
O53B H53B 0.9263 . ?
O27B H27A 1.0968 . ?
O27B H27B 1.0931 . ?
O55 C72 1.292(7) . ?
O29 C71 1.358(11) . ?
O59 C3 1.259(6) . ?
O15 C66 1.249(8) . ?
O61 C60 1.357(6) . ?
O31 C87 1.331(6) . ?
O63 C59 1.433(7) . ?
O1 C38 1.269(6) . ?
C4 H4 0.9500 . ?
C4 C24 1.407(9) . ?
C4 C79 1.366(10) . ?
C6 C46 1.368(9) . ?
C6 C95 1.383(9) . ?
C8 C20 1.452(6) . ?
C10 H10 0.9500 . ?
C10 C18 1.424(12) . ?
C10 C40 1.374(12) . ?
C12 C16 1.469(8) . ?
C14 C55 1.375(9) . ?
C14 C69 1.387(9) . ?
C16 C60 1.406(8) . ?
C16 C95 1.400(7) . ?
C18 C71 1.363(13) . ?
C18 C9 1.489(10) . ?
C20 C22 1.404(6) . ?
C20 C26 1.403(6) . ?
C22 H22 0.9500 . ?
C22 C68 1.365(7) . ?
C24 C53 1.414(10) . ?
C26 C80 1.402(7) . ?
C28 H28 0.9500 . ?
C28 C77 1.392(11) . ?
C28 C43 1.399(9) . ?
C30 C42 1.405(7) . ?
C30 C64 1.406(7) . ?
C30 C3 1.470(7) . ?
C32 H32 0.9500 . ?
C32 C54 1.396(9) . ?
C32 C73 1.378(11) . ?
C34 H34 0.9500 . ?
C34 C64 1.391(7) . ?
C34 C13 1.396(7) . ?
C36 C74 1.373(13) . ?
C36 C75 1.345(12) . ?
C38 C19 1.466(10) . ?
C40 C70 1.364(18) . ?
C42 H42 0.9500 . ?
C42 C56 1.377(8) . ?
C44 C37 1.462(7) . ?
C46 H46 0.9500 . ?
C46 C25 1.386(9) . ?
C48 H48 0.9500 . ?
C48 C52 1.389(6) . ?
C48 C33 1.361(8) . ?
C50 C62 1.419(9) . ?
C50 C51 1.405(9) . ?
C50 C39 1.470(8) . ?
C52 C76 1.478(7) . ?
C52 C7 1.407(7) . ?
C54 H54 0.9500 . ?
C54 C51 1.400(8) . ?
C56 C13 1.356(8) . ?
C58 H58 0.9500 . ?
C58 C74 1.394(10) . ?
C58 C23 1.374(10) . ?
C60 C25 1.387(8) . ?
C62 H62 0.9500 . ?
C62 C73 1.356(10) . ?
C66 C92 1.451(11) . ?
C68 C29 1.377(7) . ?
C70 H70 0.9500 . ?
C70 C83 1.381(16) . ?
C72 C41 1.461(8) . ?
C74 H74 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C29 1.384(7) . ?
C82 H82 0.9500 . ?
C82 C84 1.3900 . ?
C82 C92 1.3900 . ?
C84 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C90 1.3900 . ?
C90 C92 1.3900 . ?
C94 C27 1.476(8) . ?
C95 H95 0.9500 . ?
C49 H49 0.9500 . ?
C49 C2 1.391(8) . ?
C49 C11 1.375(10) . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C53 C57 1.411(9) . ?
C53 C91 1.463(8) . ?
C27 C31 1.407(8) . ?
C27 C35 1.408(8) . ?
C55 H55 0.9500 . ?
C55 C37 1.405(7) . ?
C7 C15 1.388(7) . ?
C57 H57 0.9500 . ?
C57 C65 1.357(9) . ?
C29 H29 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C17 1.387(7) . ?
C61 H61 0.9500 . ?
C61 C69 1.377(8) . ?
C61 C87 1.395(8) . ?
C31 C2 1.423(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2 0.9500 . ?
C65 C79 1.404(11) . ?
C33 C17 1.379(8) . ?
C96 C77 1.383(12) . ?
C96 C21 1.354(9) . ?
C17 H17 0.9500 . ?
C69 H69 0.9500 . ?
C35 H35 0.9500 . ?
C35 C11 1.356(9) . ?
C71 C83 1.431(10) . ?
C37 C87 1.412(7) . ?
C75 H75 0.9500 . ?
C75 C19 1.390(8) . ?
C19 C23 1.419(9) . ?
C77 H77 0.9500 . ?
C79 H79 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C41 C21 1.412(8) . ?
C41 C43 1.409(9) . ?
C83 H83 0.9500 . ?
C21 H21 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O33 H33 0.8400 . ?
O33 C47 1.362(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 O53A 1.410(9) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 O67A 1.383(9) . ?
C67 H67C 0.9796 . ?
C67 H67D 0.9798 . ?
C67 H67E 0.9802 . ?
C67 O12A 1.418(9) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 O27A 1.438(18) . ?
O67A H67F 0.914(9) . ?
O53A H53C 0.8400 . ?
O27A H27C 0.875(10) . ?
O12A H12C 0.872(10) . ?
O46 H46A 0.8702 . ?
O46 H46B 0.8702 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 O65 1.425(18) . ?
O65 H65 0.8401 . ?

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
O6 In1 O22 55.95(11) . . ?
O6 In1 O39 145.56(11) . . ?
O6 In1 O53B 76.8(4) . . ?
O6 In1 O53A 79.8(4) . . ?
O10 In1 O6 89.42(13) . . ?
O10 In1 O22 101.53(12) . . ?
O10 In1 O30 91.71(14) . . ?
O10 In1 O58 173.99(13) . . ?
O10 In1 O39 107.51(13) . . ?
O10 In1 O53B 89.2(4) . . ?
O10 In1 O53A 82.7(4) . . ?
O22 In1 O39 90.75(10) . . ?
O30 In1 O6 156.06(12) . . ?
O30 In1 O22 146.38(11) . . ?
O30 In1 O58 90.48(14) . . ?
O30 In1 O39 55.69(11) . . ?
O30 In1 O53B 79.3(4) . . ?
O30 In1 O53A 76.7(4) . . ?
O58 In1 O6 86.31(14) . . ?
O58 In1 O22 79.54(12) . . ?
O58 In1 O39 78.32(14) . . ?
O58 In1 O53B 85.7(4) . . ?
O58 In1 O53A 92.4(4) . . ?
O53B In1 O22 131.0(4) . . ?
O53B In1 O39 131.5(4) . . ?
O53A In1 O22 135.2(4) . . ?
O53A In1 O39 131.0(4) . . ?
O12B In2 O52 141.6(5) . . ?
O12B In2 O23 86.5(5) . . ?
O12B In2 O49 126.8(3) . . ?
O66 In2 O12B 83.2(3) . . ?
O66 In2 O52 93.14(18) . . ?
O66 In2 O23 82.33(17) . . ?
O66 In2 O49 148.60(15) . . ?
O66 In2 O12A 72.9(3) . . ?
O5 In2 O12B 75.0(3) . . ?
O5 In2 O52 97.03(17) . . ?
O5 In2 O66 155.48(16) . . ?
O5 In2 O23 85.27(18) . . ?
O5 In2 O49 55.61(14) . . ?
O5 In2 O12A 85.5(3) . . ?
O23 In2 O52 55.2(2) . . ?
O23 In2 O49 105.96(17) . . ?
O49 In2 O52 69.30(15) . . ?
O12A In2 O52 141.5(5) . . ?
O12A In2 O23 87.0(5) . . ?
O12A In2 O49 136.6(3) . . ?
O46 In2 O12B 86.5(5) . . ?
O46 In2 O52 131.85(15) . . ?
O46 In2 O66 95.51(15) . . ?
O46 In2 O5 94.19(16) . . ?
O46 In2 O23 172.8(2) . . ?
O46 In2 O49 79.42(13) . . ?
O46 In2 O12A 85.8(5) . . ?
O67B In3 O24 133.2(3) . . ?
O67B In3 O3 133.5(3) . . ?
O4 In3 O67B 97.8(3) . . ?
O4 In3 O24 80.90(18) . . ?
O4 In3 O3 79.46(18) . . ?
O4 In3 O25 86.5(2) . . ?
O4 In3 O67A 80.0(3) . . ?
O20 In3 O67B 78.3(3) . . ?
O20 In3 O4 92.52(19) . . ?
O20 In3 O24 148.30(16) . . ?
O20 In3 O28 90.5(2) . . ?
O20 In3 O3 55.74(16) . . ?
O20 In3 O25 155.1(2) . . ?
O20 In3 O67A 78.8(3) . . ?
O24 In3 O3 92.57(14) . . ?
O28 In3 O67B 79.6(4) . . ?
O28 In3 O4 175.5(2) . . ?
O28 In3 O24 98.2(2) . . ?
O28 In3 O3 105.0(2) . . ?
O28 In3 O25 89.4(2) . . ?
O28 In3 O67A 97.3(4) . . ?
O25 In3 O67B 77.3(3) . . ?
O25 In3 O24 55.94(17) . . ?
O25 In3 O3 147.36(15) . . ?
O25 In3 O67A 76.5(3) . . ?
O67A In3 O24 129.5(3) . . ?
O67A In3 O3 128.6(3) . . ?
O16 In4 O42 100.88(14) . . ?
O16 In4 O64 111.86(15) . . ?
O16 In4 O9 171.76(14) . . ?
O42 In4 O64 93.05(11) . . ?
O9 In4 O42 78.55(14) . . ?
O9 In4 O64 76.36(15) . . ?
O47 In4 O16 86.93(16) . . ?
O47 In4 O42 148.00(12) . . ?
O47 In4 O64 55.65(12) . . ?
O47 In4 O9 97.89(17) . . ?
O47 In4 O27B 75.0(4) . . ?
O47 In4 O59 155.30(13) . . ?
O47 In4 O27A 79.9(4) . . ?
O27B In4 O16 94.0(4) . . ?
O27B In4 O42 134.3(4) . . ?
O27B In4 O64 120.9(3) . . ?
O27B In4 O9 80.9(4) . . ?
O59 In4 O16 88.07(16) . . ?
O59 In4 O42 56.65(12) . . ?
O59 In4 O64 147.24(13) . . ?
O59 In4 O9 84.78(17) . . ?
O59 In4 O27B 81.2(4) . . ?
O59 In4 O27A 75.5(4) . . ?
O27A In4 O16 84.4(4) . . ?
O27A In4 O42 131.4(4) . . ?
O27A In4 O64 130.1(4) . . ?
O27A In4 O9 89.9(4) . . ?
O14 Ti1 O18 162.98(15) . . ?
O14 Ti1 O22 87.79(13) . . ?
O14 Ti1 O54 75.08(15) . . ?
O18 Ti1 O22 82.32(12) . . ?
O18 Ti1 O54 90.53(15) . . ?
O34 Ti1 O14 96.42(16) . . ?
O34 Ti1 O18 97.32(16) . . ?
O34 Ti1 O22 89.60(14) . . ?
O34 Ti1 O54 170.92(16) . . ?
O34 Ti1 O2 96.04(15) . . ?
O54 Ti1 O22 86.91(13) . . ?
O2 Ti1 O14 102.08(14) . . ?
O2 Ti1 O18 86.41(14) . . ?
O2 Ti1 O22 167.96(14) . . ?
O2 Ti1 O54 88.98(14) . . ?
O40 Ti2 O11 162.65(17) . . ?
O40 Ti2 O3 88.1(2) . . ?
O40 Ti2 O13 74.66(19) . . ?
O43 Ti2 O40 96.41(18) . . ?
O43 Ti2 O11 97.43(19) . . ?
O43 Ti2 O45 96.89(18) . . ?
O43 Ti2 O3 89.9(2) . . ?
O43 Ti2 O13 170.73(19) . . ?
O11 Ti2 O3 81.56(18) . . ?
O11 Ti2 O13 90.9(2) . . ?
O45 Ti2 O40 100.3(2) . . ?
O45 Ti2 O11 88.40(19) . . ?
O45 Ti2 O3 168.56(17) . . ?
O45 Ti2 O13 87.3(2) . . ?
O3 Ti2 O13 87.4(2) . . ?
O34 Ti3 O62 97.26(16) . . ?
O34 Ti3 O21 169.57(18) . . ?
O34 Ti3 O49 89.84(16) . . ?
O34 Ti3 O57 94.99(16) . . ?
O62 Ti3 O21 91.54(17) . . ?
O62 Ti3 O49 81.32(15) . . ?
O21 Ti3 O49 85.94(18) . . ?
O45 Ti3 O34 96.93(18) . . ?
O45 Ti3 O62 87.91(17) . . ?
O45 Ti3 O21 89.0(2) . . ?
O45 Ti3 O49 167.94(16) . . ?
O45 Ti3 O57 101.30(18) . . ?
O57 Ti3 O62 163.68(18) . . ?
O57 Ti3 O21 75.35(17) . . ?
O57 Ti3 O49 87.99(17) . . ?
O26 Ti4 O42 88.10(15) . . ?
O38 Ti4 O26 76.85(15) . . ?
O38 Ti4 O42 86.86(13) . . ?
O38 Ti4 O50 165.85(14) . . ?
O50 Ti4 O26 94.32(16) . . ?
O50 Ti4 O42 81.76(13) . . ?
O68 Ti4 O26 168.26(16) . . ?
O68 Ti4 O38 91.61(16) . . ?
O68 Ti4 O42 89.12(16) . . ?
O68 Ti4 O50 96.56(16) . . ?
O2 Ti4 O26 89.08(15) . . ?
O2 Ti4 O38 103.10(14) . . ?
O2 Ti4 O42 168.74(14) . . ?
O2 Ti4 O50 87.59(15) . . ?
O2 Ti4 O68 95.75(16) . . ?
O48 Ti5 O52 80.5(2) . . ?
O21 Ti5 O48 153.5(2) . . ?
O21 Ti5 O52 81.0(2) . . ?
O21 Ti5 O57 79.26(17) . . ?
O7 Ti5 O48 99.3(2) . . ?
O7 Ti5 O52 179.5(2) . . ?
O7 Ti5 O21 99.4(2) . . ?
O7 Ti5 O57 101.1(2) . . ?
O7 Ti5 O29 99.9(3) . . ?
O57 Ti5 O48 78.81(18) . . ?
O57 Ti5 O52 79.32(18) . . ?
O29 Ti5 O48 96.1(2) . . ?
O29 Ti5 O52 79.7(2) . . ?
O29 Ti5 O21 99.0(2) . . ?
O29 Ti5 O57 158.9(3) . . ?
O14 Ti6 O39 87.61(13) . . ?
O14 Ti6 O51 75.45(15) . . ?
O14 Ti6 O31 163.27(18) . . ?
O41 Ti6 O14 101.26(15) . . ?
O41 Ti6 O39 169.26(16) . . ?
O41 Ti6 O43 96.52(19) . . ?
O41 Ti6 O51 90.36(18) . . ?
O41 Ti6 O31 88.07(16) . . ?
O43 Ti6 O14 95.90(16) . . ?
O43 Ti6 O39 88.51(16) . . ?
O43 Ti6 O51 169.91(17) . . ?
O43 Ti6 O31 96.8(2) . . ?
O51 Ti6 O39 85.97(15) . . ?
O31 Ti6 O39 81.89(14) . . ?
O31 Ti6 O51 90.8(2) . . ?
O8 Ti7 O36 89.59(19) . . ?
O8 Ti7 O48 89.3(2) . . ?
O8 Ti7 O68 95.0(2) . . ?
O8 Ti7 O55 169.59(18) . . ?
O8 Ti7 O57 101.01(19) . . ?
O36 Ti7 O48 91.02(19) . . ?
O36 Ti7 O55 81.10(17) . . ?
O48 Ti7 O55 86.2(2) . . ?
O68 Ti7 O36 96.81(18) . . ?
O68 Ti7 O48 171.05(18) . . ?
O68 Ti7 O55 90.72(16) . . ?
O68 Ti7 O57 95.41(16) . . ?
O57 Ti7 O36 163.05(19) . . ?
O57 Ti7 O48 76.06(18) . . ?
O57 Ti7 O55 87.04(17) . . ?
O14 Ti8 O37 79.46(13) . . ?
O54 Ti8 O14 78.00(14) . . ?
O54 Ti8 O37 81.86(14) . . ?
O54 Ti8 O51 152.41(17) . . ?
O35 Ti8 O14 98.65(16) . . ?
O35 Ti8 O54 98.86(17) . . ?
O35 Ti8 O37 177.81(18) . . ?
O35 Ti8 O51 97.88(18) . . ?
O35 Ti8 O61 101.91(17) . . ?
O51 Ti8 O14 77.91(16) . . ?
O51 Ti8 O37 80.69(15) . . ?
O61 Ti8 O14 159.43(16) . . ?
O61 Ti8 O54 98.53(18) . . ?
O61 Ti8 O37 79.99(15) . . ?
O61 Ti8 O51 99.28(19) . . ?
O8 Ti9 O24 169.08(18) . . ?
O8 Ti9 O40 99.9(2) . . ?
O8 Ti9 O44 89.4(2) . . ?
O8 Ti9 O56 88.3(2) . . ?
O8 Ti9 O17 96.5(2) . . ?
O40 Ti9 O24 88.09(19) . . ?
O40 Ti9 O44 164.19(19) . . ?
O40 Ti9 O56 75.6(2) . . ?
O44 Ti9 O24 81.22(18) . . ?
O44 Ti9 O56 92.0(2) . . ?
O56 Ti9 O24 86.5(2) . . ?
O17 Ti9 O24 90.1(2) . . ?
O17 Ti9 O40 95.21(19) . . ?
O17 Ti9 O44 96.4(2) . . ?
O17 Ti9 O56 170.3(2) . . ?
O26 Ti10 O1 81.74(14) . . ?
O32 Ti10 O26 97.68(18) . . ?
O32 Ti10 O38 159.38(17) . . ?
O32 Ti10 O63 100.49(19) . . ?
O32 Ti10 O1 80.28(18) . . ?
O38 Ti10 O26 77.65(15) . . ?
O38 Ti10 O1 79.18(14) . . ?
O35 Ti10 O26 97.96(17) . . ?
O35 Ti10 O32 99.09(19) . . ?
O35 Ti10 O38 101.43(16) . . ?
O35 Ti10 O63 98.59(18) . . ?
O35 Ti10 O1 179.26(19) . . ?
O63 Ti10 O26 153.07(18) . . ?
O63 Ti10 O38 78.34(16) . . ?
O63 Ti10 O1 81.94(15) . . ?
O40 Ti11 O56 78.7(2) . . ?
O40 Ti11 O15 78.6(2) . . ?
O56 Ti11 O15 80.2(2) . . ?
O60 Ti11 O40 158.2(3) . . ?
O60 Ti11 O56 95.3(2) . . ?
O60 Ti11 O13 98.8(3) . . ?
O60 Ti11 O15 79.7(3) . . ?
O13 Ti11 O40 79.8(2) . . ?
O13 Ti11 O56 153.3(3) . . ?
O13 Ti11 O15 80.1(2) . . ?
O7 Ti11 O40 101.2(2) . . ?
O7 Ti11 O56 99.8(3) . . ?
O7 Ti11 O60 100.5(3) . . ?
O7 Ti11 O13 99.8(3) . . ?
O7 Ti11 O15 179.7(2) . . ?
O38 Ti12 O64 86.52(14) . . ?
O38 Ti12 O19 163.27(17) . . ?
O38 Ti12 O63 76.25(16) . . ?
O17 Ti12 O38 94.33(17) . . ?
O17 Ti12 O64 89.62(17) . . ?
O17 Ti12 O19 97.2(2) . . ?
O17 Ti12 O63 170.12(17) . . ?
O19 Ti12 O64 81.52(14) . . ?
O19 Ti12 O63 91.37(19) . . ?
O41 Ti12 O38 101.52(15) . . ?
O41 Ti12 O64 169.38(17) . . ?
O41 Ti12 O17 96.60(19) . . ?
O41 Ti12 O19 89.14(16) . . ?
O41 Ti12 O63 88.33(18) . . ?
O63 Ti12 O64 86.86(16) . . ?
In3 O67B H67A 127.9 . . ?
In3 O67B H67B 127.6 . . ?
H67A O67B H67B 104.5 . . ?
In3 O4 H4A 109.6 . . ?
In3 O4 H4B 109.5 . . ?
H4A O4 H4B 104.3 . . ?
C8 O6 In1 99.5(3) . . ?
Ti7 O8 Ti9 146.0(3) . . ?
C12 O10 In1 101.8(3) . . ?
In2 O12B H12A 127.8 . . ?
In2 O12B H12B 129.2 . . ?
H12A O12B H12B 102.9 . . ?
Ti1 O14 Ti8 105.73(16) . . ?
Ti6 O14 Ti1 148.8(2) . . ?
Ti6 O14 Ti8 105.40(16) . . ?
C38 O16 In4 99.4(3) . . ?
C26 O18 Ti1 136.5(3) . . ?
C39 O20 In3 99.8(4) . . ?
Ti1 O22 In1 138.07(15) . . ?
C8 O22 In1 88.1(2) . . ?
C8 O22 Ti1 133.6(3) . . ?
Ti9 O24 In3 137.3(2) . . ?
C91 O24 In3 88.9(4) . . ?
C91 O24 Ti9 133.8(4) . . ?
Ti10 O26 Ti4 100.66(16) . . ?
C89 O26 Ti4 126.4(3) . . ?
C89 O26 Ti10 123.6(4) . . ?
C66 O28 In3 105.5(5) . . ?
C44 O30 In1 99.3(3) . . ?
C23 O32 Ti10 141.3(4) . . ?
Ti1 O34 Ti3 160.0(2) . . ?
C43 O36 Ti7 135.0(4) . . ?
Ti4 O38 Ti10 104.28(17) . . ?
Ti12 O38 Ti4 151.3(2) . . ?
Ti12 O38 Ti10 104.38(16) . . ?
Ti9 O40 Ti2 149.2(3) . . ?
Ti11 O40 Ti2 105.5(2) . . ?
Ti11 O40 Ti9 105.2(2) . . ?
Ti4 O42 In4 136.64(15) . . ?
C3 O42 In4 88.7(3) . . ?
C3 O42 Ti4 134.4(3) . . ?
C24 O44 Ti9 137.0(4) . . ?
Ti5 O48 Ti7 99.6(2) . . ?
C81 O48 Ti5 126.9(5) . . ?
C81 O48 Ti7 129.1(5) . . ?
C64 O50 Ti4 137.2(3) . . ?
Ti5 O52 In2 139.4(2) . . ?
C9 O52 In2 86.8(5) . . ?
C9 O52 Ti5 133.8(5) . . ?
Ti8 O54 Ti1 100.81(16) . . ?
C5 O54 Ti1 129.1(4) . . ?
C5 O54 Ti8 130.0(4) . . ?
Ti11 O56 Ti9 99.5(2) . . ?
C45 O56 Ti9 130.4(6) . . ?
C45 O56 Ti11 129.1(7) . . ?
In1 O58 H58A 109.4 . . ?
In1 O58 H58B 109.4 . . ?
H58A O58 H58B 104.4 . . ?
C90 O60 Ti11 139.6(6) . . ?
C31 O62 Ti3 135.2(4) . . ?
Ti12 O64 In4 135.74(16) . . ?
C76 O64 In4 87.5(3) . . ?
C76 O64 Ti12 131.3(3) . . ?
C72 O66 In2 100.5(3) . . ?
Ti7 O68 Ti4 156.6(2) . . ?
Ti9 O17 Ti12 158.2(2) . . ?
Ti10 O35 Ti8 156.3(2) . . ?
In4 O9 H9A 109.5 . . ?
In4 O9 H9B 109.5 . . ?
H9A O9 H9B 104.3 . . ?
Ti8 O37 In1 140.81(17) . . ?
C12 O37 In1 86.4(3) . . ?
C12 O37 Ti8 132.6(3) . . ?
C7 O19 Ti12 134.4(3) . . ?
Ti6 O39 In1 137.39(15) . . ?
C44 O39 In1 87.7(3) . . ?
C44 O39 Ti6 133.4(3) . . ?
C94 O5 In2 99.6(3) . . ?
Ti12 O41 Ti6 147.5(2) . . ?
Ti5 O21 Ti3 99.97(19) . . ?
C78 O21 Ti3 126.8(5) . . ?
C78 O21 Ti5 125.5(5) . . ?
Ti2 O43 Ti6 160.2(2) . . ?
C51 O11 Ti2 136.3(4) . . ?
Ti3 O45 Ti2 146.1(2) . . ?
C9 O23 In2 98.2(4) . . ?
C76 O47 In4 99.3(3) . . ?
Ti2 O3 In3 137.1(2) . . ?
C39 O3 In3 88.1(4) . . ?
C39 O3 Ti2 133.5(4) . . ?
Ti3 O49 In2 135.68(17) . . ?
C94 O49 In2 88.1(3) . . ?
C94 O49 Ti3 133.9(4) . . ?
C91 O25 In3 98.2(4) . . ?
Ti8 O51 Ti6 100.56(17) . . ?
C63 O51 Ti6 130.0(5) . . ?
C63 O51 Ti8 128.6(5) . . ?
Ti11 O13 Ti2 99.5(2) . . ?
C85 O13 Ti2 128.9(6) . . ?
C85 O13 Ti11 131.6(6) . . ?
In1 O53B H53A 109.2 . . ?
In1 O53B H53B 112.1 . . ?
H53A O53B H53B 100.4 . . ?
In4 O27B H27A 129.2 . . ?
In4 O27B H27B 129.3 . . ?
H27A O27B H27B 101.4 . . ?
Ti7 O55 In2 135.90(18) . . ?
C72 O55 In2 86.7(3) . . ?
C72 O55 Ti7 132.9(4) . . ?
Ti5 O7 Ti11 153.6(3) . . ?
Ti5 O57 Ti3 104.72(18) . . ?
Ti5 O57 Ti7 104.55(18) . . ?
Ti7 O57 Ti3 150.7(2) . . ?
C71 O29 Ti5 139.2(6) . . ?
C3 O59 In4 97.8(3) . . ?
C66 O15 Ti11 133.5(7) . . ?
C60 O61 Ti8 142.0(4) . . ?
C87 O31 Ti6 136.4(3) . . ?
Ti10 O63 Ti12 100.19(17) . . ?
C59 O63 Ti10 123.8(5) . . ?
C59 O63 Ti12 124.7(4) . . ?
Ti4 O2 Ti1 146.5(2) . . ?
Ti10 O1 In4 139.26(18) . . ?
C38 O1 In4 87.9(4) . . ?
C38 O1 Ti10 132.1(4) . . ?
C24 C4 H4 118.6 . . ?
C79 C4 H4 118.6 . . ?
C79 C4 C24 122.7(7) . . ?
F10 C6 C46 119.4(6) . . ?
F10 C6 C95 118.5(6) . . ?
C46 C6 C95 122.1(6) . . ?
O6 C8 O22 116.4(4) . . ?
O6 C8 C20 121.1(4) . . ?
O22 C8 C20 122.5(4) . . ?
C18 C10 H10 121.7 . . ?
C40 C10 H10 121.7 . . ?
C40 C10 C18 116.5(11) . . ?
O10 C12 C16 121.2(4) . . ?
O37 C12 O10 117.6(5) . . ?
O37 C12 C16 121.2(5) . . ?
F3 C14 C55 119.1(5) . . ?
F3 C14 C69 118.0(6) . . ?
C55 C14 C69 123.0(5) . . ?
C60 C16 C12 122.4(5) . . ?
C95 C16 C12 118.6(5) . . ?
C95 C16 C60 119.0(5) . . ?
C10 C18 C9 115.6(9) . . ?
C71 C18 C10 121.4(8) . . ?
C71 C18 C9 123.0(8) . . ?
C22 C20 C8 117.9(4) . . ?
C26 C20 C8 122.4(4) . . ?
C26 C20 C22 119.6(4) . . ?
C20 C22 H22 120.5 . . ?
C68 C22 C20 119.0(4) . . ?
C68 C22 H22 120.5 . . ?
O44 C24 C4 119.5(6) . . ?
O44 C24 C53 124.2(6) . . ?
C4 C24 C53 116.2(6) . . ?
O18 C26 C20 122.6(4) . . ?
O18 C26 C80 117.8(4) . . ?
C80 C26 C20 119.6(4) . . ?
C77 C28 H28 120.1 . . ?
C77 C28 C43 119.8(8) . . ?
C43 C28 H28 120.1 . . ?
C42 C30 C64 120.5(5) . . ?
C42 C30 C3 117.2(5) . . ?
C64 C30 C3 122.3(4) . . ?
C54 C32 H32 120.6 . . ?
C73 C32 H32 120.6 . . ?
C73 C32 C54 118.8(6) . . ?
C64 C34 H34 119.6 . . ?
C64 C34 C13 120.8(5) . . ?
C13 C34 H34 119.6 . . ?
C74 C36 F9 117.4(8) . . ?
C75 C36 F9 119.9(8) . . ?
C75 C36 C74 122.7(7) . . ?
O16 C38 C19 120.7(5) . . ?
O1 C38 O16 117.7(6) . . ?
O1 C38 C19 121.5(5) . . ?
C10 C40 F5 117.2(13) . . ?
C70 C40 F5 119.6(9) . . ?
C70 C40 C10 123.2(11) . . ?
C30 C42 H42 121.1 . . ?
C56 C42 C30 117.9(5) . . ?
C56 C42 H42 121.1 . . ?
O30 C44 In1 53.3(2) . . ?
O30 C44 O39 117.2(4) . . ?
O30 C44 C37 121.2(4) . . ?
O39 C44 In1 64.0(2) . . ?
O39 C44 C37 121.6(4) . . ?
C37 C44 In1 173.1(4) . . ?
C6 C46 H46 120.3 . . ?
C6 C46 C25 119.4(6) . . ?
C25 C46 H46 120.3 . . ?
C52 C48 H48 120.3 . . ?
C33 C48 H48 120.3 . . ?
C33 C48 C52 119.4(5) . . ?
C62 C50 C39 117.6(6) . . ?
C51 C50 C62 121.3(6) . . ?
C51 C50 C39 121.0(6) . . ?
C48 C52 C76 118.1(4) . . ?
C48 C52 C7 120.0(5) . . ?
C7 C52 C76 121.9(4) . . ?
C32 C54 H54 119.8 . . ?
C32 C54 C51 120.4(7) . . ?
C51 C54 H54 119.8 . . ?
F4 C56 C42 117.7(5) . . ?
C13 C56 F4 119.0(5) . . ?
C13 C56 C42 123.3(5) . . ?
C74 C58 H58 120.5 . . ?
C23 C58 H58 120.5 . . ?
C23 C58 C74 119.0(8) . . ?
O61 C60 C16 121.5(5) . . ?
O61 C60 C25 118.4(5) . . ?
C25 C60 C16 120.1(5) . . ?
C50 C62 H62 121.4 . . ?
C73 C62 C50 117.2(7) . . ?
C73 C62 H62 121.4 . . ?
O50 C64 C30 122.5(4) . . ?
O50 C64 C34 118.8(4) . . ?
C34 C64 C30 118.7(4) . . ?
O28 C66 C92 122.8(7) . . ?
O15 C66 O28 116.5(9) . . ?
O15 C66 C92 120.6(9) . . ?
F1 C68 C22 118.9(4) . . ?
F1 C68 C29 118.7(4) . . ?
C22 C68 C29 122.4(5) . . ?
C40 C70 H70 119.6 . . ?
C40 C70 C83 120.8(9) . . ?
C83 C70 H70 119.6 . . ?
O66 C72 In2 52.6(3) . . ?
O66 C72 O55 117.2(5) . . ?
O66 C72 C41 121.9(5) . . ?
O55 C72 In2 64.8(3) . . ?
O55 C72 C41 120.9(6) . . ?
C41 C72 In2 172.6(4) . . ?
C36 C74 C58 119.8(8) . . ?
C36 C74 H74 120.1 . . ?
C58 C74 H74 120.1 . . ?
O64 C76 In4 64.3(2) . . ?
O64 C76 C52 122.4(4) . . ?
O47 C76 In4 53.2(2) . . ?
O47 C76 O64 117.4(4) . . ?
O47 C76 C52 120.2(4) . . ?
C52 C76 In4 172.7(4) . . ?
O21 C78 H78A 109.5 . . ?
O21 C78 H78B 109.5 . . ?
O21 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C26 C80 H80 120.1 . . ?
C29 C80 C26 119.9(5) . . ?
C29 C80 H80 120.1 . . ?
C84 C82 H82 120.0 . . ?
C84 C82 C92 120.0 . . ?
C92 C82 H82 120.0 . . ?
F11 C84 C82 116.7(7) . . ?
F11 C84 C86 123.2(7) . . ?
C86 C84 C82 120.0 . . ?
C84 C86 H86 120.0 . . ?
C88 C86 C84 120.0 . . ?
C88 C86 H86 120.0 . . ?
C86 C88 H88 120.0 . . ?
C90 C88 C86 120.0 . . ?
C90 C88 H88 120.0 . . ?
O60 C90 C88 116.8(5) . . ?
O60 C90 C92 123.1(5) . . ?
C88 C90 C92 120.0 . . ?
C82 C92 C66 117.3(6) . . ?
C90 C92 C66 122.7(6) . . ?
C90 C92 C82 120.0 . . ?
O5 C94 In2 53.2(3) . . ?
O5 C94 O49 116.3(5) . . ?
O5 C94 C27 122.2(5) . . ?
O49 C94 In2 63.3(3) . . ?
O49 C94 C27 121.5(5) . . ?
C27 C94 In2 173.9(4) . . ?
C6 C95 C16 119.1(6) . . ?
C6 C95 H95 120.4 . . ?
C16 C95 H95 120.4 . . ?
O42 C3 In4 62.4(2) . . ?
O42 C3 C30 121.8(4) . . ?
O59 C3 In4 54.4(2) . . ?
O59 C3 O42 116.8(4) . . ?
O59 C3 C30 121.4(4) . . ?
C30 C3 In4 175.2(4) . . ?
C2 C49 H49 120.6 . . ?
C11 C49 H49 120.6 . . ?
C11 C49 C2 118.9(6) . . ?
C46 C25 C60 120.2(6) . . ?
C46 C25 H25 119.9 . . ?
C60 C25 H25 119.9 . . ?
O11 C51 C50 123.2(5) . . ?
O11 C51 C54 118.4(6) . . ?
C54 C51 C50 118.4(6) . . ?
C34 C13 H13 120.6 . . ?
C56 C13 C34 118.9(5) . . ?
C56 C13 H13 120.6 . . ?
C24 C53 C91 120.1(6) . . ?
C57 C53 C24 122.0(6) . . ?
C57 C53 C91 117.9(6) . . ?
C31 C27 C94 121.4(5) . . ?
C31 C27 C35 121.4(5) . . ?
C35 C27 C94 117.2(6) . . ?
C14 C55 H55 120.6 . . ?
C14 C55 C37 118.9(5) . . ?
C37 C55 H55 120.6 . . ?
O19 C7 C52 122.0(4) . . ?
O19 C7 C15 119.5(4) . . ?
C15 C7 C52 118.5(5) . . ?
C53 C57 H57 120.8 . . ?
C65 C57 C53 118.3(7) . . ?
C65 C57 H57 120.8 . . ?
C68 C29 C80 119.4(5) . . ?
C68 C29 H29 120.3 . . ?
C80 C29 H29 120.3 . . ?
O63 C59 H59A 109.5 . . ?
O63 C59 H59B 109.5 . . ?
O63 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C7 C15 H15 119.2 . . ?
C17 C15 C7 121.5(5) . . ?
C17 C15 H15 119.2 . . ?
C69 C61 H61 119.8 . . ?
C69 C61 C87 120.4(6) . . ?
C87 C61 H61 119.8 . . ?
O62 C31 C27 123.9(5) . . ?
O62 C31 C2 118.8(5) . . ?
C27 C31 C2 117.3(5) . . ?
O51 C63 H63A 109.5 . . ?
O51 C63 H63B 109.5 . . ?
O51 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C49 C2 C31 120.8(6) . . ?
C49 C2 H2 119.6 . . ?
C31 C2 H2 119.6 . . ?
F2 C65 C57 120.1(7) . . ?
F2 C65 C79 117.9(6) . . ?
C57 C65 C79 122.0(7) . . ?
F6 C33 C48 118.8(5) . . ?
F6 C33 C17 118.6(5) . . ?
C48 C33 C17 122.6(5) . . ?
F7 C96 C77 117.8(6) . . ?
C21 C96 F7 119.8(8) . . ?
C21 C96 C77 122.4(7) . . ?
C15 C17 H17 121.0 . . ?
C33 C17 C15 118.0(5) . . ?
C33 C17 H17 121.0 . . ?
C14 C69 H69 120.7 . . ?
C61 C69 C14 118.6(6) . . ?
C61 C69 H69 120.7 . . ?
C27 C35 H35 120.9 . . ?
C11 C35 C27 118.3(6) . . ?
C11 C35 H35 120.9 . . ?
O29 C71 C18 125.2(7) . . ?
O29 C71 C83 114.7(10) . . ?
C18 C71 C83 120.0(10) . . ?
O52 C9 In2 65.1(4) . . ?
O52 C9 C18 118.6(8) . . ?
O23 C9 In2 54.6(3) . . ?
O23 C9 O52 119.7(6) . . ?
O23 C9 C18 121.6(7) . . ?
C18 C9 In2 173.9(6) . . ?
F12 C73 C32 117.7(6) . . ?
C62 C73 F12 118.3(7) . . ?
C62 C73 C32 123.9(7) . . ?
C55 C37 C44 118.4(5) . . ?
C55 C37 C87 118.6(5) . . ?
C87 C37 C44 122.9(4) . . ?
C36 C75 H75 120.6 . . ?
C36 C75 C19 118.9(8) . . ?
C19 C75 H75 120.6 . . ?
C75 C19 C38 118.7(6) . . ?
C75 C19 C23 119.6(7) . . ?
C23 C19 C38 121.7(5) . . ?
C28 C77 H77 120.2 . . ?
C96 C77 C28 119.7(7) . . ?
C96 C77 H77 120.2 . . ?
O20 C39 In3 52.5(3) . . ?
O20 C39 C50 120.4(6) . . ?
O3 C39 In3 63.8(3) . . ?
O3 C39 O20 116.2(5) . . ?
O3 C39 C50 123.4(6) . . ?
C50 C39 In3 172.7(4) . . ?
C4 C79 C65 118.9(7) . . ?
C4 C79 H79 120.6 . . ?
C65 C79 H79 120.6 . . ?
O54 C5 H5A 109.5 . . ?
O54 C5 H5B 109.5 . . ?
O54 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O48 C81 H81A 109.5 . . ?
O48 C81 H81B 109.5 . . ?
O48 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C21 C41 C72 117.3(6) . . ?
C43 C41 C72 122.6(5) . . ?
C43 C41 C21 120.0(6) . . ?
C70 C83 C71 117.9(12) . . ?
C70 C83 H83 121.0 . . ?
C71 C83 H83 121.0 . . ?
C96 C21 C41 118.9(7) . . ?
C96 C21 H21 120.6 . . ?
C41 C21 H21 120.6 . . ?
O13 C85 H85A 109.5 . . ?
O13 C85 H85B 109.5 . . ?
O13 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O36 C43 C28 118.3(6) . . ?
O36 C43 C41 122.4(5) . . ?
C28 C43 C41 119.2(6) . . ?
O31 C87 C61 117.3(5) . . ?
O31 C87 C37 122.1(5) . . ?
C61 C87 C37 120.5(5) . . ?
F8 C11 C49 117.6(6) . . ?
C35 C11 F8 119.1(6) . . ?
C35 C11 C49 123.3(6) . . ?
O26 C89 H89A 109.5 . . ?
O26 C89 H89B 109.5 . . ?
O26 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O56 C45 H45A 109.5 . . ?
O56 C45 H45B 109.5 . . ?
O56 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O24 C91 In3 62.9(3) . . ?
O24 C91 C53 123.6(6) . . ?
O25 C91 In3 54.1(3) . . ?
O25 C91 O24 117.0(6) . . ?
O25 C91 C53 119.5(6) . . ?
C53 C91 In3 173.5(5) . . ?
O32 C23 C58 118.2(6) . . ?
O32 C23 C19 121.8(6) . . ?
C58 C23 C19 120.0(6) . . ?
C47 O33 H33 109.5 . . ?
O33 C47 H47A 109.5 . . ?
O33 C47 H47B 109.5 . . ?
O33 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O53A C98 H98A 109.5 . . ?
O53A C98 H98B 109.5 . . ?
O53A C98 H98C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O67A C97 H97A 109.5 . . ?
O67A C97 H97B 109.5 . . ?
O67A C97 H97C 109.5 . . ?
H67C C67 H67D 109.5 . . ?
H67C C67 H67E 109.5 . . ?
H67D C67 H67E 109.4 . . ?
O12A C67 H67C 105.4 . . ?
O12A C67 H67D 105.6 . . ?
O12A C67 H67E 117.1 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O27A C99 H99A 109.5 . . ?
O27A C99 H99B 109.5 . . ?
O27A C99 H99C 109.5 . . ?
In3 O67A H67F 120.4(13) . . ?
C97 O67A In3 129.7(9) . . ?
C97 O67A H67F 108.6(12) . . ?
In1 O53A H53C 123.0 . . ?
C98 O53A In1 127.2(10) . . ?
C98 O53A H53C 109.5 . . ?
In4 O27A H27C 122(2) . . ?
C99 O27A In4 128.4(10) . . ?
C99 O27A H27C 107(2) . . ?
In2 O12A H12C 129.4(18) . . ?
C67 O12A In2 120.8(9) . . ?
C67 O12A H12C 109.5(17) . . ?
In2 O46 H46A 109.5 . . ?
In2 O46 H46B 109.5 . . ?
H46A O46 H46B 104.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O65 C93 H93A 109.5 . . ?
O65 C93 H93B 109.5 . . ?
O65 C93 H93C 109.5 . . ?
C93 O65 H65 107.5 . . ?

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
In1 O6 C8 O22 4.0(5) . . . . ?
In1 O6 C8 C20 -174.8(4) . . . . ?
In1 O10 C12 O37 -0.3(5) . . . . ?
In1 O10 C12 C16 -178.5(4) . . . . ?
In1 O22 C8 O6 -3.6(4) . . . . ?
In1 O22 C8 C20 175.2(4) . . . . ?
In1 O30 C44 O39 -3.9(6) . . . . ?
In1 O30 C44 C37 175.0(5) . . . . ?
In1 O37 C12 O10 0.3(4) . . . . ?
In1 O37 C12 C16 178.5(4) . . . . ?
In1 O39 C44 O30 3.4(5) . . . . ?
In1 O39 C44 C37 -175.4(5) . . . . ?
In2 O52 C9 O23 -1.6(6) . . . . ?
In2 O52 C9 C18 174.6(5) . . . . ?
In2 O66 C72 O55 -5.7(6) . . . . ?
In2 O66 C72 C41 174.1(5) . . . . ?
In2 O5 C94 O49 6.3(6) . . . . ?
In2 O5 C94 C27 -175.1(5) . . . . ?
In2 O23 C9 O52 1.7(7) . . . . ?
In2 O23 C9 C18 -174.3(5) . . . . ?
In2 O49 C94 O5 -5.6(5) . . . . ?
In2 O49 C94 C27 175.7(5) . . . . ?
In2 O55 C72 O66 5.0(5) . . . . ?
In2 O55 C72 C41 -174.8(5) . . . . ?
In3 O20 C39 O3 -2.9(8) . . . . ?
In3 O20 C39 C50 178.1(6) . . . . ?
In3 O24 C91 O25 -2.1(7) . . . . ?
In3 O24 C91 C53 178.8(7) . . . . ?
In3 O28 C66 O15 -1.2(8) . . . . ?
In3 O28 C66 C92 -179.4(5) . . . . ?
In3 O3 C39 O20 2.5(7) . . . . ?
In3 O3 C39 C50 -178.5(7) . . . . ?
In3 O25 C91 O24 2.3(8) . . . . ?
In3 O25 C91 C53 -178.6(6) . . . . ?
In4 O16 C38 O1 1.5(5) . . . . ?
In4 O16 C38 C19 -179.3(4) . . . . ?
In4 O42 C3 O59 2.2(5) . . . . ?
In4 O42 C3 C30 -177.2(5) . . . . ?
In4 O64 C76 O47 -3.0(6) . . . . ?
In4 O64 C76 C52 176.6(6) . . . . ?
In4 O47 C76 O64 3.4(6) . . . . ?
In4 O47 C76 C52 -176.2(5) . . . . ?
In4 O59 C3 O42 -2.4(6) . . . . ?
In4 O59 C3 C30 177.0(5) . . . . ?
In4 O1 C38 O16 -1.3(4) . . . . ?
In4 O1 C38 C19 179.5(5) . . . . ?
Ti1 O18 C26 C20 -4.6(8) . . . . ?
Ti1 O18 C26 C80 173.4(4) . . . . ?
Ti1 O22 C8 O6 -178.4(3) . . . . ?
Ti1 O22 C8 C20 0.3(7) . . . . ?
Ti2 O11 C51 C50 6.6(11) . . . . ?
Ti2 O11 C51 C54 -173.6(5) . . . . ?
Ti2 O3 C39 In3 168.6(7) . . . . ?
Ti2 O3 C39 O20 171.2(5) . . . . ?
Ti2 O3 C39 C50 -9.8(12) . . . . ?
Ti3 O62 C31 C27 -13.7(9) . . . . ?
Ti3 O62 C31 C2 166.7(4) . . . . ?
Ti3 O49 C94 In2 -164.2(5) . . . . ?
Ti3 O49 C94 O5 -169.8(4) . . . . ?
Ti3 O49 C94 C27 11.5(8) . . . . ?
Ti4 O42 C3 In4 175.1(5) . . . . ?
Ti4 O42 C3 O59 177.2(4) . . . . ?
Ti4 O42 C3 C30 -2.1(9) . . . . ?
Ti4 O50 C64 C30 0.5(9) . . . . ?
Ti4 O50 C64 C34 -179.9(4) . . . . ?
Ti5 O52 C9 In2 -179.9(5) . . . . ?
Ti5 O52 C9 O23 178.5(4) . . . . ?
Ti5 O52 C9 C18 -5.4(9) . . . . ?
Ti5 O29 C71 C18 -7.2(12) . . . . ?
Ti5 O29 C71 C83 170.9(6) . . . . ?
Ti6 O39 C44 In1 167.4(5) . . . . ?
Ti6 O39 C44 O30 170.9(4) . . . . ?
Ti6 O39 C44 C37 -8.0(8) . . . . ?
Ti6 O31 C87 C61 -166.8(6) . . . . ?
Ti6 O31 C87 C37 13.3(11) . . . . ?
Ti7 O36 C43 C28 -163.3(5) . . . . ?
Ti7 O36 C43 C41 16.6(10) . . . . ?
Ti7 O55 C72 In2 158.2(5) . . . . ?
Ti7 O55 C72 O66 163.2(4) . . . . ?
Ti7 O55 C72 C41 -16.6(8) . . . . ?
Ti8 O37 C12 O10 175.6(3) . . . . ?
Ti8 O37 C12 C16 -6.2(7) . . . . ?
Ti8 O61 C60 C16 3.5(10) . . . . ?
Ti8 O61 C60 C25 -178.2(5) . . . . ?
Ti9 O24 C91 In3 -177.7(7) . . . . ?
Ti9 O24 C91 O25 -179.8(5) . . . . ?
Ti9 O24 C91 C53 1.1(12) . . . . ?
Ti9 O44 C24 C4 -177.7(6) . . . . ?
Ti9 O44 C24 C53 0.0(12) . . . . ?
Ti10 O32 C23 C58 171.3(5) . . . . ?
Ti10 O32 C23 C19 -9.2(10) . . . . ?
Ti10 O1 C38 O16 -172.8(3) . . . . ?
Ti10 O1 C38 C19 8.0(7) . . . . ?
Ti11 O60 C90 C88 -176.4(6) . . . . ?
Ti11 O60 C90 C92 6.8(10) . . . . ?
Ti11 O15 C66 O28 172.9(5) . . . . ?
Ti11 O15 C66 C92 -8.8(11) . . . . ?
Ti12 O64 C76 In4 -156.2(5) . . . . ?
Ti12 O64 C76 O47 -159.2(4) . . . . ?
Ti12 O64 C76 C52 20.4(9) . . . . ?
Ti12 O19 C7 C52 -18.2(10) . . . . ?
Ti12 O19 C7 C15 161.1(5) . . . . ?
F1 C68 C29 C80 -179.2(6) . . . . ?
F2 C65 C79 C4 -177.8(9) . . . . ?
F3 C14 C55 C37 178.0(8) . . . . ?
F3 C14 C69 C61 179.8(9) . . . . ?
F4 C56 C13 C34 -179.5(6) . . . . ?
F5 C40 C70 C83 -179.8(7) . . . . ?
F6 C33 C17 C15 178.5(6) . . . . ?
F7 C96 C77 C28 179.1(8) . . . . ?
F7 C96 C21 C41 179.7(6) . . . . ?
F9 C36 C74 C58 178.5(8) . . . . ?
F9 C36 C75 C19 -177.3(7) . . . . ?
F10 C6 C46 C25 179.4(7) . . . . ?
F10 C6 C95 C16 -178.5(6) . . . . ?
F11 C84 C86 C88 177.5(9) . . . . ?
O6 C8 C20 C22 -0.4(7) . . . . ?
O6 C8 C20 C26 177.5(5) . . . . ?
O8 Ti7 O68 Ti4 133.6(6) . . . . ?
O8 Ti9 O17 Ti12 -127.6(7) . . . . ?
O10 C12 C16 C60 179.9(5) . . . . ?
O10 C12 C16 C95 -0.7(7) . . . . ?
O14 Ti1 O34 Ti3 135.0(6) . . . . ?
O14 Ti1 O2 Ti4 43.7(4) . . . . ?
O14 Ti6 O41 Ti12 -48.1(5) . . . . ?
O14 Ti6 O43 Ti2 -138.4(7) . . . . ?
O14 Ti8 O35 Ti10 3.7(7) . . . . ?
O14 Ti8 O61 C60 -3.6(10) . . . . ?
O16 C38 C19 C75 0.4(8) . . . . ?
O16 C38 C19 C23 -178.7(5) . . . . ?
O18 Ti1 O34 Ti3 -34.9(6) . . . . ?
O18 Ti1 O2 Ti4 -151.2(4) . . . . ?
O18 C26 C80 C29 179.9(5) . . . . ?
O22 Ti1 O34 Ti3 47.3(6) . . . . ?
O22 Ti1 O2 Ti4 -171.8(5) . . . . ?
O22 C8 C20 C22 -179.1(4) . . . . ?
O22 C8 C20 C26 -1.2(7) . . . . ?
O24 Ti9 O8 Ti7 -170.5(9) . . . . ?
O24 Ti9 O17 Ti12 43.7(7) . . . . ?
O26 Ti4 O68 Ti7 -134.9(6) . . . . ?
O26 Ti4 O2 Ti1 -118.0(4) . . . . ?
O26 Ti10 O32 C23 -67.8(7) . . . . ?
O26 Ti10 O35 Ti8 75.8(7) . . . . ?
O28 C66 C92 C82 3.0(9) . . . . ?
O28 C66 C92 C90 -177.1(6) . . . . ?
O30 C44 C37 C55 0.0(9) . . . . ?
O30 C44 C37 C87 -177.8(6) . . . . ?
O32 Ti10 O35 Ti8 175.0(6) . . . . ?
O34 Ti1 O2 Ti4 -54.2(4) . . . . ?
O34 Ti3 O45 Ti2 -45.8(5) . . . . ?
O36 Ti7 O8 Ti9 140.9(5) . . . . ?
O36 Ti7 O68 Ti4 43.4(6) . . . . ?
O38 Ti4 O68 Ti7 -145.5(6) . . . . ?
O38 Ti4 O2 Ti1 -41.7(4) . . . . ?
O38 Ti10 O32 C23 7.4(10) . . . . ?
O38 Ti10 O35 Ti8 -3.1(7) . . . . ?
O38 Ti12 O17 Ti9 139.1(7) . . . . ?
O38 Ti12 O41 Ti6 47.8(5) . . . . ?
O40 Ti2 O43 Ti6 -133.3(7) . . . . ?
O40 Ti2 O45 Ti3 -51.5(5) . . . . ?
O40 Ti9 O8 Ti7 52.7(5) . . . . ?
O40 Ti9 O17 Ti12 131.8(7) . . . . ?
O40 Ti11 O60 C90 -1.0(13) . . . . ?
O40 Ti11 O7 Ti5 -3.2(8) . . . . ?
O42 Ti4 O68 Ti7 -58.6(6) . . . . ?
O42 Ti4 O2 Ti1 166.6(7) . . . . ?
O44 Ti9 O8 Ti7 -140.1(5) . . . . ?
O44 Ti9 O17 Ti12 -37.5(7) . . . . ?
O44 C24 C53 C57 -178.6(7) . . . . ?
O44 C24 C53 C91 2.0(12) . . . . ?
O48 Ti5 O7 Ti11 83.3(8) . . . . ?
O48 Ti5 O29 C71 -72.9(8) . . . . ?
O48 Ti7 O8 Ti9 -128.1(5) . . . . ?
O50 Ti4 O68 Ti7 23.0(6) . . . . ?
O50 Ti4 O2 Ti1 147.7(4) . . . . ?
O52 Ti5 O29 C71 6.3(7) . . . . ?
O54 Ti1 O2 Ti4 118.2(4) . . . . ?
O54 Ti8 O35 Ti10 -75.4(7) . . . . ?
O54 Ti8 O61 C60 74.9(6) . . . . ?
O56 Ti9 O8 Ti7 127.8(5) . . . . ?
O56 Ti11 O60 C90 71.8(8) . . . . ?
O56 Ti11 O7 Ti5 -83.5(8) . . . . ?
O60 Ti11 O7 Ti5 179.2(7) . . . . ?
O60 C90 C92 C66 -3.2(8) . . . . ?
O60 C90 C92 C82 176.7(6) . . . . ?
O62 Ti3 O34 Ti1 -33.4(7) . . . . ?
O62 Ti3 O45 Ti2 -142.8(5) . . . . ?
O62 C31 C2 C49 -179.5(5) . . . . ?
O64 Ti12 O17 Ti9 52.7(7) . . . . ?
O64 Ti12 O41 Ti6 -173.6(8) . . . . ?
O66 C72 C41 C21 2.3(9) . . . . ?
O66 C72 C41 C43 179.1(6) . . . . ?
O68 Ti4 O2 Ti1 51.3(4) . . . . ?
O68 Ti7 O8 Ti9 44.1(5) . . . . ?
O17 Ti9 O8 Ti7 -43.7(5) . . . . ?
O17 Ti12 O41 Ti6 -48.1(5) . . . . ?
O35 Ti8 O61 C60 175.9(6) . . . . ?
O35 Ti10 O32 C23 -167.2(6) . . . . ?
O37 Ti8 O61 C60 -5.2(6) . . . . ?
O37 C12 C16 C60 1.8(7) . . . . ?
O37 C12 C16 C95 -178.8(5) . . . . ?
O19 Ti12 O17 Ti9 -28.7(7) . . . . ?
O19 Ti12 O41 Ti6 -145.2(5) . . . . ?
O19 C7 C15 C17 -179.5(6) . . . . ?
O39 Ti6 O41 Ti12 166.7(7) . . . . ?
O39 Ti6 O43 Ti2 -51.0(7) . . . . ?
O39 C44 C37 C55 178.8(6) . . . . ?
O39 C44 C37 C87 1.0(9) . . . . ?
O5 C94 C27 C31 -177.6(6) . . . . ?
O5 C94 C27 C35 2.4(9) . . . . ?
O41 Ti6 O43 Ti2 119.5(7) . . . . ?
O41 Ti12 O17 Ti9 -118.7(7) . . . . ?
O21 Ti3 O34 Ti1 113.9(10) . . . . ?
O21 Ti3 O45 Ti2 125.6(5) . . . . ?
O21 Ti5 O7 Ti11 -77.8(8) . . . . ?
O21 Ti5 O29 C71 85.3(8) . . . . ?
O43 Ti2 O45 Ti3 46.3(5) . . . . ?
O43 Ti6 O41 Ti12 49.2(5) . . . . ?
O11 Ti2 O43 Ti6 36.2(7) . . . . ?
O11 Ti2 O45 Ti3 143.6(5) . . . . ?
O45 Ti2 O43 Ti6 125.5(7) . . . . ?
O45 Ti3 O34 Ti1 -122.2(6) . . . . ?
O3 Ti2 O43 Ti6 -45.3(7) . . . . ?
O3 Ti2 O45 Ti3 172.1(9) . . . . ?
O49 Ti3 O34 Ti1 47.8(6) . . . . ?
O49 Ti3 O45 Ti2 -169.5(6) . . . . ?
O49 C94 C27 C31 1.0(8) . . . . ?
O49 C94 C27 C35 -179.0(5) . . . . ?
O51 Ti6 O41 Ti12 -123.4(5) . . . . ?
O51 Ti6 O43 Ti2 -107.8(10) . . . . ?
O51 Ti8 O35 Ti10 82.6(7) . . . . ?
O51 Ti8 O61 C60 -83.9(6) . . . . ?
O13 Ti2 O45 Ti3 -125.4(5) . . . . ?
O13 Ti11 O60 C90 -85.4(8) . . . . ?
O13 Ti11 O7 Ti5 78.2(8) . . . . ?
O55 Ti7 O8 Ti9 167.4(8) . . . . ?
O55 Ti7 O68 Ti4 -37.7(6) . . . . ?
O55 C72 C41 C21 -177.9(6) . . . . ?
O55 C72 C41 C43 -1.0(9) . . . . ?
O7 Ti5 O29 C71 -173.5(7) . . . . ?
O7 Ti11 O60 C90 172.8(8) . . . . ?
O57 Ti3 O34 Ti1 135.8(6) . . . . ?
O57 Ti3 O45 Ti2 50.8(5) . . . . ?
O57 Ti5 O7 Ti11 3.0(8) . . . . ?
O57 Ti5 O29 C71 1.8(12) . . . . ?
O57 Ti7 O8 Ti9 -52.5(5) . . . . ?
O57 Ti7 O68 Ti4 -124.8(6) . . . . ?
O29 Ti5 O7 Ti11 -178.7(7) . . . . ?
O29 C71 C83 C70 -178.5(7) . . . . ?
O15 Ti11 O60 C90 -7.2(8) . . . . ?
O15 C66 C92 C82 -175.1(6) . . . . ?
O15 C66 C92 C90 4.8(9) . . . . ?
O61 Ti8 O35 Ti10 -176.1(6) . . . . ?
O61 C60 C25 C46 -179.9(6) . . . . ?
O31 Ti6 O41 Ti12 145.9(5) . . . . ?
O31 Ti6 O43 Ti2 30.6(7) . . . . ?
O63 Ti10 O32 C23 92.2(6) . . . . ?
O63 Ti10 O35 Ti8 -82.9(7) . . . . ?
O63 Ti12 O41 Ti6 123.4(5) . . . . ?
O2 Ti1 O34 Ti3 -122.0(6) . . . . ?
O2 Ti4 O68 Ti7 111.2(6) . . . . ?
O1 Ti10 O32 C23 12.4(6) . . . . ?
O1 C38 C19 C75 179.6(5) . . . . ?
O1 C38 C19 C23 0.5(8) . . . . ?
C4 C24 C53 C57 -0.8(11) . . . . ?
C4 C24 C53 C91 179.8(7) . . . . ?
C6 C46 C25 C60 -0.5(11) . . . . ?
C8 C20 C22 C68 177.3(5) . . . . ?
C8 C20 C26 O18 3.0(8) . . . . ?
C8 C20 C26 C80 -174.9(5) . . . . ?
C10 C18 C71 O29 -179.6(6) . . . . ?
C10 C18 C71 C83 2.4(11) . . . . ?
C10 C18 C9 O52 -175.1(6) . . . . ?
C10 C18 C9 O23 1.0(9) . . . . ?
C10 C40 C70 C83 1.0(15) . . . . ?
C12 C16 C60 O61 0.1(8) . . . . ?
C12 C16 C60 C25 -178.2(5) . . . . ?
C12 C16 C95 C6 179.2(5) . . . . ?
C14 C55 C37 C44 -175.6(7) . . . . ?
C14 C55 C37 C87 2.3(12) . . . . ?
C16 C60 C25 C46 -1.5(9) . . . . ?
C18 C10 C40 F5 -178.2(6) . . . . ?
C18 C10 C40 C70 1.1(12) . . . . ?
C18 C71 C83 C70 -0.3(11) . . . . ?
C20 C22 C68 F1 -179.9(5) . . . . ?
C20 C22 C68 C29 -2.6(9) . . . . ?
C20 C26 C80 C29 -2.1(9) . . . . ?
C22 C20 C26 O18 -179.1(5) . . . . ?
C22 C20 C26 C80 3.0(8) . . . . ?
C22 C68 C29 C80 3.5(10) . . . . ?
C24 C4 C79 C65 0.3(16) . . . . ?
C24 C53 C57 C65 0.6(12) . . . . ?
C24 C53 C91 O24 -2.5(12) . . . . ?
C24 C53 C91 O25 178.5(7) . . . . ?
C26 C20 C22 C68 -0.7(8) . . . . ?
C26 C80 C29 C68 -1.1(10) . . . . ?
C30 C42 C56 F4 179.7(5) . . . . ?
C30 C42 C56 C13 0.1(10) . . . . ?
C32 C54 C51 O11 179.4(7) . . . . ?
C32 C54 C51 C50 -0.7(11) . . . . ?
C36 C75 C19 C38 179.4(7) . . . . ?
C36 C75 C19 C23 -1.5(10) . . . . ?
C38 C19 C23 O32 -1.4(9) . . . . ?
C38 C19 C23 C58 178.1(6) . . . . ?
C40 C10 C18 C71 -2.8(11) . . . . ?
C40 C10 C18 C9 178.2(6) . . . . ?
C40 C70 C83 C71 -1.4(13) . . . . ?
C42 C30 C64 O50 178.9(5) . . . . ?
C42 C30 C64 C34 -0.7(8) . . . . ?
C42 C30 C3 O42 -178.1(5) . . . . ?
C42 C30 C3 O59 2.6(9) . . . . ?
C42 C56 C13 C34 0.1(10) . . . . ?
C44 C37 C87 O31 -2.9(11) . . . . ?
C44 C37 C87 C61 177.2(7) . . . . ?
C46 C6 C95 C16 -0.6(10) . . . . ?
C48 C52 C76 O64 177.7(6) . . . . ?
C48 C52 C76 O47 -2.7(9) . . . . ?
C48 C52 C7 O19 -179.8(6) . . . . ?
C48 C52 C7 C15 0.9(9) . . . . ?
C48 C33 C17 C15 0.2(11) . . . . ?
C50 C62 C73 F12 177.8(8) . . . . ?
C50 C62 C73 C32 1.3(15) . . . . ?
C52 C48 C33 F6 -177.8(6) . . . . ?
C52 C48 C33 C17 0.6(11) . . . . ?
C52 C7 C15 C17 -0.1(10) . . . . ?
C54 C32 C73 F12 -179.2(8) . . . . ?
C54 C32 C73 C62 -2.8(14) . . . . ?
C60 C16 C95 C6 -1.4(8) . . . . ?
C62 C50 C51 O11 179.1(7) . . . . ?
C62 C50 C51 C54 -0.7(11) . . . . ?
C62 C50 C39 O20 1.7(12) . . . . ?
C62 C50 C39 O3 -177.2(8) . . . . ?
C64 C30 C42 C56 0.2(9) . . . . ?
C64 C30 C3 O42 1.8(9) . . . . ?
C64 C30 C3 O59 -177.5(6) . . . . ?
C64 C34 C13 C56 -0.6(9) . . . . ?
C72 C41 C21 C96 178.8(6) . . . . ?
C72 C41 C43 O36 1.9(10) . . . . ?
C72 C41 C43 C28 -178.2(7) . . . . ?
C74 C36 C75 C19 2.8(13) . . . . ?
C74 C58 C23 O32 -178.3(7) . . . . ?
C74 C58 C23 C19 2.2(10) . . . . ?
C76 C52 C7 O19 -1.4(10) . . . . ?
C76 C52 C7 C15 179.2(6) . . . . ?
C82 C84 C86 C88 0.0 . . . . ?
C84 C82 C92 C66 179.9(6) . . . . ?
C84 C82 C92 C90 0.0 . . . . ?
C84 C86 C88 C90 0.0 . . . . ?
C86 C88 C90 O60 -176.9(6) . . . . ?
C86 C88 C90 C92 0.0 . . . . ?
C88 C90 C92 C66 -179.9(6) . . . . ?
C88 C90 C92 C82 0.0 . . . . ?
C92 C82 C84 F11 -177.6(8) . . . . ?
C92 C82 C84 C86 0.0 . . . . ?
C94 C27 C31 O62 -0.5(9) . . . . ?
C94 C27 C31 C2 179.0(5) . . . . ?
C94 C27 C35 C11 -179.9(6) . . . . ?
C95 C6 C46 C25 1.6(11) . . . . ?
C95 C16 C60 O61 -179.3(5) . . . . ?
C95 C16 C60 C25 2.4(8) . . . . ?
C3 C30 C42 C56 -179.9(6) . . . . ?
C3 C30 C64 O50 -1.0(9) . . . . ?
C3 C30 C64 C34 179.3(5) . . . . ?
C51 C50 C62 C73 0.4(13) . . . . ?
C51 C50 C39 O20 -179.9(7) . . . . ?
C51 C50 C39 O3 1.2(12) . . . . ?
C13 C34 C64 O50 -178.7(5) . . . . ?
C13 C34 C64 C30 0.9(9) . . . . ?
C53 C57 C65 F2 177.3(8) . . . . ?
C53 C57 C65 C79 0.1(14) . . . . ?
C27 C31 C2 C49 0.9(9) . . . . ?
C27 C35 C11 F8 -178.7(6) . . . . ?
C27 C35 C11 C49 0.8(11) . . . . ?
C55 C14 C69 C61 -0.3(17) . . . . ?
C55 C37 C87 O31 179.3(7) . . . . ?
C55 C37 C87 C61 -0.6(11) . . . . ?
C7 C52 C76 O64 -0.7(10) . . . . ?
C7 C52 C76 O47 178.9(6) . . . . ?
C7 C15 C17 C33 -0.4(10) . . . . ?
C57 C53 C91 O24 178.1(7) . . . . ?
C57 C53 C91 O25 -1.0(11) . . . . ?
C57 C65 C79 C4 -0.5(16) . . . . ?
C31 C27 C35 C11 0.1(9) . . . . ?
C2 C49 C11 F8 178.7(6) . . . . ?
C2 C49 C11 C35 -0.9(11) . . . . ?
C33 C48 C52 C76 -179.5(6) . . . . ?
C33 C48 C52 C7 -1.1(10) . . . . ?
C69 C14 C55 C37 -1.9(15) . . . . ?
C69 C61 C87 O31 178.5(9) . . . . ?
C69 C61 C87 C37 -1.6(13) . . . . ?
C35 C27 C31 O62 179.5(5) . . . . ?
C35 C27 C31 C2 -1.0(8) . . . . ?
C71 C18 C9 O52 5.9(10) . . . . ?
C71 C18 C9 O23 -178.0(7) . . . . ?
C9 C18 C71 O29 -0.7(11) . . . . ?
C9 C18 C71 C83 -178.6(6) . . . . ?
C73 C32 C54 C51 2.4(12) . . . . ?
C75 C36 C74 C58 -1.6(14) . . . . ?
C75 C19 C23 O32 179.5(6) . . . . ?
C75 C19 C23 C58 -1.0(9) . . . . ?
C77 C28 C43 O36 -179.7(7) . . . . ?
C77 C28 C43 C41 0.3(12) . . . . ?
C77 C96 C21 C41 -1.3(12) . . . . ?
C39 C50 C62 C73 178.8(8) . . . . ?
C39 C50 C51 O11 0.8(12) . . . . ?
C39 C50 C51 C54 -179.0(7) . . . . ?
C79 C4 C24 O44 178.3(9) . . . . ?
C79 C4 C24 C53 0.4(14) . . . . ?
C21 C96 C77 C28 0.1(14) . . . . ?
C21 C41 C43 O36 178.6(6) . . . . ?
C21 C41 C43 C28 -1.5(10) . . . . ?
C43 C28 C77 C96 0.3(13) . . . . ?
C43 C41 C21 C96 1.9(10) . . . . ?
C87 C61 C69 C14 2.0(16) . . . . ?
C11 C49 C2 C31 0.0(10) . . . . ?
C91 C53 C57 C65 -180.0(8) . . . . ?
C23 C58 C74 C36 -1.0(13) . . . . ?

_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 -0.387 0.265 -0.887 3541.3 622.4 '40 CH3OH'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.742
_oxdiff_exptl_absorpt_empirical_full_min 0.549
