# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_TOC-61
_database_code_depnum_ccdc_archive 'CCDC 2311714'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_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         
'2(Cl3 Sn), C126 H114 Cl2 N16 O38 Sn2 Ti12, 2(C2 H3 N)'
_chemical_formula_sum            'C130 H120 Cl8 N18 O38 Sn4 Ti12'
_chemical_formula_weight         3875.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn Ti C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5760(3)
_cell_length_b                   16.6681(3)
_cell_length_c                   18.5243(4)
_cell_angle_alpha                105.428(2)
_cell_angle_beta                 100.263(2)
_cell_angle_gamma                108.298(2)
_cell_volume                     4217.84(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    40138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.0620
_cell_measurement_theta_min      2.2430
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    7.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62685
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.100
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      293(2)
_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 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     89.00 115.00   0.50    0.12    --   76.11 125.00  80.00   52
  2  ω     85.00 143.00   0.50    0.12    --   76.11 125.00  30.00  116
  3  ω     93.00 148.00   0.50    0.12    --   76.11 125.00 -60.00  110
  4  ω     83.00 118.00   0.50    0.12    --   76.11 146.00-113.00   70
  5  ω    117.00 143.00   0.50    0.12    --   76.11  57.00-150.00   52
  6  ω    -67.00  21.00   0.50    0.05    --   -0.94 -57.00-180.00  176
  7  ω   -149.00 -63.00   0.50    0.12    --  -77.99 -19.00-150.00  172
  8  ω   -152.00 -56.00   0.50    0.12    --  -77.99 -57.00   0.00  192
  9  ω   -152.00 -56.00   0.50    0.12    --  -77.99 -57.00  30.00  192
 10  ω    -74.00  19.00   0.50    0.05    --   -0.94 -57.00  90.00  186
 11  ω   -111.00 -73.00   0.50    0.12    --  -77.99 125.00  80.00   76
 12  ω    -65.00 -20.00   0.50    0.12    --  -77.99 125.00  80.00   90
 13  ω   -102.00 -77.00   0.50    0.12    --  -77.99 146.00-113.00   50
 14  ω   -150.00-101.00   0.50    0.12    --  -77.99-125.00 150.00   98
 15  ω   -140.00-115.00   0.50    0.12    --  -77.99-125.00   2.00   50
 16  ω   -152.00 -79.00   0.50    0.12    --  -77.99-125.00 -30.00  146
 17  ω   -151.00 -66.00   0.50    0.12    --  -77.99-146.00-163.00  170
 18  ω     -8.00  37.00   0.50    0.05    --   -0.94 -99.00 -30.00   90
 19  ω     -8.00  17.00   0.50    0.05    --   -0.94 -99.00   0.00   50
 20  ω     28.00 105.00   0.50    0.12    --   76.11 -99.00 120.00  154
 21  ω     66.00 110.00   0.50    0.12    --   76.11-125.00   2.00   88
 22  ω      2.00 106.00   0.50    0.12    --   76.11 -99.00   0.00  208
 23  ω     74.00 100.00   0.50    0.12    --   76.11-146.00-163.00   52
 24  ω      2.00 104.00   0.50    0.12    --   76.11 -77.00-180.00  204
 25  ω      8.00  95.00   0.50    0.12    --   76.11 -57.00-180.00  174
 26  ω     -1.00  69.00   0.50    0.12    --   76.11 -38.00  30.00  140
;
_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      0.0529063000
_diffrn_orient_matrix_UB_12      0.0776393000
_diffrn_orient_matrix_UB_13      0.0584689000
_diffrn_orient_matrix_UB_21      -0.0100734000
_diffrn_orient_matrix_UB_22      -0.0426801000
_diffrn_orient_matrix_UB_23      0.0516909000
_diffrn_orient_matrix_UB_31      0.0776547000
_diffrn_orient_matrix_UB_32      -0.0166394000
_diffrn_orient_matrix_UB_33      -0.0058960000
_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                15638
_reflns_number_total             18752
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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         2.983
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         18752
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.099
_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)+(0.1420P)²+12.6502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C123-C130
 1.52 with sigma of 0.02
 C106-C128
 1.52 with sigma of 0.02
 C123-C129
 1.52 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C126: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
5A
Uanis(C126) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C125) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C123, C129
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Fixed Sof: H12D(0.5) H12E(0.5) H12F(0.5) H12G(0.5) C129(0.5) H12Q(0.5)
 H12R(0.5) H12S(0.5) C130(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
6.a Riding coordinates:
 C4(H4A,H4B,H4C)
6.b Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C102(H10A,H10B), C106(H10C,H10D), C110(H11A,H11B), C123(H12D,
 H12E), C123(H12F,H12G)
6.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C37(H37), C42(H42), C46(H46), C50(H50), C54(H54),
 C58(H58), C62(H62), C66(H66), C70(H70), C71(H71), C73(H73), C74(H74), C82(H82),
  C86(H86), C91(H91), C95(H95), C98(H98), C99(H99), C101(H101), C103(H103),
 C105(H105), C107(H107), C109(H109), C111(H111), C113(H113), C114(H114),
 C115(H115), C118(H118), C119(H119), C122(H122)
6.d Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C125(H12H,H12I,H12J), C126(H12K,H12L,H12M), C128(H12N,
 H12O,H12P), C129(H12Q,H12R,H12S), C130(H13A,H13B,H13C)
;
_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
Sn1 Sn 0.33882(5) 0.33681(3) 0.08045(3) 0.06290(18) Uani 1 1 d . . . . .
Cl1 Cl 0.27034(14) 0.43934(15) 0.04112(12) 0.0617(5) Uani 1 1 d . . . . .
Cl4 Cl 0.20772(19) 0.20351(14) -0.01695(14) 0.0786(7) Uani 1 1 d . . . . .
Cl5 Cl 0.43692(16) 0.33529(17) -0.01061(13) 0.0731(6) Uani 1 1 d . . . . .
Sn3 Sn 0.99389(2) 0.49280(2) 0.59731(2) 0.02549(10) Uani 1 1 d . . . . .
Ti3 Ti 0.94565(6) 0.68845(5) 0.64200(5) 0.02233(18) Uani 1 1 d . . . . .
Ti6 Ti 0.75130(6) 0.47719(5) 0.37153(5) 0.02216(18) Uani 1 1 d . . . . .
Ti7 Ti 0.94077(6) 0.69753(5) 0.45134(5) 0.02139(18) Uani 1 1 d . . . . .
Ti9 Ti 0.76792(6) 0.47048(6) 0.56190(5) 0.02271(18) Uani 1 1 d . . . . .
Ti10 Ti 0.80835(6) 0.28281(6) 0.32379(5) 0.02453(19) Uani 1 1 d . . . . .
Ti12 Ti 0.82493(6) 0.28537(6) 0.51720(5) 0.02405(19) Uani 1 1 d . . . . .
Cl3 Cl 1.00206(10) 0.48886(9) 0.73127(8) 0.0342(3) Uani 1 1 d . . . . .
O5 O 0.8231(3) 0.1624(2) 0.5174(2) 0.0320(8) Uani 1 1 d . . . . .
O11 O 1.0427(2) 0.6680(2) 0.4414(2) 0.0238(7) Uani 1 1 d . . . . .
O12 O 0.7086(3) 0.5545(3) 0.6131(2) 0.0317(8) Uani 1 1 d . . . . .
O16 O 0.9678(2) 0.1664(2) 0.5138(2) 0.0278(7) Uani 1 1 d . . . . .
O19 O 0.8524(2) 0.5832(2) 0.3988(2) 0.0245(7) Uani 1 1 d . . . . .
O20 O 0.9379(2) 0.7129(2) 0.5515(2) 0.0258(7) Uani 1 1 d . . . . .
O21 O 0.8872(2) 0.5663(2) 0.6153(2) 0.0237(7) Uani 1 1 d . . . . .
O23 O 0.8104(2) 0.2596(2) 0.4132(2) 0.0278(7) Uani 1 1 d . . . . .
O24 O 0.6263(2) 0.3646(2) 0.3113(2) 0.0321(8) Uani 1 1 d . . . . .
O25 O 0.7419(2) 0.4857(2) 0.4688(2) 0.0267(7) Uani 1 1 d . . . . .
O27 O 0.8117(2) 0.3987(2) 0.3448(2) 0.0252(7) Uani 1 1 d . . . . .
O28 O 0.8109(3) 0.6941(3) 0.6394(2) 0.0317(8) Uani 1 1 d . . . . .
O29 O 1.0643(2) 0.6891(2) 0.6666(2) 0.0269(7) Uani 1 1 d . . . . .
O31 O 0.8396(2) 0.4037(2) 0.5359(2) 0.0228(6) Uani 1 1 d . . . . .
O32 O 0.6414(2) 0.3599(2) 0.5157(2) 0.0311(8) Uani 1 1 d . . . . .
O33 O 0.7644(3) 0.4254(3) 0.6568(2) 0.0318(8) Uani 1 1 d . . . . .
O35 O 0.6643(3) 0.2445(2) 0.2764(3) 0.0363(9) Uani 1 1 d . . . . .
O36 O 0.6797(2) 0.2387(2) 0.4876(3) 0.0350(9) Uani 1 1 d . . . . .
O38 O 0.8045(3) 0.3044(3) 0.6277(3) 0.0357(9) Uani 1 1 d . . . . .
N6 N 0.8268(3) 0.7508(3) 0.4338(3) 0.0267(8) Uani 1 1 d . . . . .
N9 N 0.6354(3) 0.5342(3) 0.3704(3) 0.0261(8) Uani 1 1 d . . . . .
N10 N 0.9277(3) 0.7193(3) 0.3358(3) 0.0273(9) Uani 1 1 d . . . . .
N11 N 0.7143(3) 0.4989(3) 0.2568(3) 0.0271(9) Uani 1 1 d . . . . .
N13 N 1.0042(3) 0.8362(3) 0.7081(3) 0.0289(9) Uani 1 1 d . . . . .
N14 N 0.7983(3) 0.2380(3) 0.1952(3) 0.0362(10) Uani 1 1 d . . . . .
N16 N 0.9420(3) 0.7056(3) 0.7650(3) 0.0300(9) Uani 1 1 d . . . . .
N17 N 0.7470(3) 0.1282(3) 0.2746(3) 0.0354(10) Uani 1 1 d . . . . .
C17 C 0.8845(4) 0.1283(3) 0.5148(3) 0.0271(10) Uani 1 1 d . . . . .
C18 C 0.5148(4) 0.5615(4) 0.2892(3) 0.0322(11) Uani 1 1 d . . . . .
C26 C 1.0157(4) 0.8609(4) 0.7864(3) 0.0337(11) Uani 1 1 d . . . . .
C33 C 0.4742(4) 0.5768(3) 0.3505(4) 0.0348(12) Uani 1 1 d . . . . .
H33 H 0.420326 0.590172 0.344200 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6679(4) 0.7910(4) 0.3935(4) 0.0368(13) Uani 1 1 d . . . . .
H34 H 0.614209 0.803454 0.380317 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7155(4) 0.7717(3) 0.3376(4) 0.0338(12) Uani 1 1 d . . . . .
C37 C 0.7599(4) 0.4883(4) 0.2034(3) 0.0350(12) Uani 1 1 d . . . . .
H37 H 0.813315 0.474846 0.214541 0.042 Uiso 1 1 calc R U . . .
C39 C 0.6098(4) 0.2856(4) 0.2707(4) 0.0335(11) Uani 1 1 d . . . . .
C41 C 0.7278(5) 0.0894(4) 0.1965(4) 0.0427(14) Uani 1 1 d . . . . .
C42 C 0.7809(4) 0.7705(3) 0.4864(4) 0.0308(11) Uani 1 1 d . . . . .
H42 H 0.802301 0.770206 0.536472 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7007(4) 0.7916(4) 0.4673(4) 0.0353(12) Uani 1 1 d . . . . .
H46 H 0.670236 0.805797 0.504842 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9830(4) 0.7107(4) 0.2902(4) 0.0363(12) Uani 1 1 d . . . . .
H50 H 1.037160 0.701345 0.308974 0.044 Uiso 1 1 calc R U . . .
C54 C 0.6524(5) 0.5169(5) 0.1135(4) 0.0432(14) Uani 1 1 d . . . . .
H54 H 0.631586 0.522048 0.065335 0.052 Uiso 1 1 calc R U . . .
C58 C 0.9055(4) 0.6396(4) 0.7913(4) 0.0372(12) Uani 1 1 d . . . . .
H58 H 0.876571 0.580810 0.756319 0.045 Uiso 1 1 calc R U . . .
C62 C 0.7304(5) 0.4967(4) 0.1300(4) 0.0415(13) Uani 1 1 d . . . . .
H62 H 0.763677 0.488673 0.093488 0.050 Uiso 1 1 calc R U . . .
C66 C 0.6886(4) 0.7703(4) 0.2591(4) 0.0422(14) Uani 1 1 d . . . . .
H66 H 0.633617 0.779112 0.241791 0.051 Uiso 1 1 calc R U . . .
C67 C 0.7964(3) 0.7529(3) 0.3614(3) 0.0275(10) Uani 1 1 d . . . . .
C69 C 0.8509(4) 0.7375(3) 0.3095(3) 0.0298(11) Uani 1 1 d . . . . .
C70 C 0.9633(5) 0.7151(4) 0.2144(4) 0.0415(14) Uani 1 1 d . . . . .
H70 H 1.003721 0.708628 0.183918 0.050 Uiso 1 1 calc R U . . .
C71 C 0.5155(4) 0.5716(4) 0.4201(4) 0.0325(11) Uani 1 1 d . . . . .
H71 H 0.490363 0.582562 0.461937 0.039 Uiso 1 1 calc R U . . .
C73 C 0.5956(4) 0.5498(3) 0.4281(3) 0.0297(10) Uani 1 1 d . . . . .
H73 H 0.622228 0.546010 0.475505 0.036 Uiso 1 1 calc R U . . .
C74 C 0.5223(4) 0.5531(5) 0.1576(4) 0.0425(14) Uani 1 1 d . . . . .
H74 H 0.498822 0.558300 0.110026 0.051 Uiso 1 1 calc R U . . .
C75 C 0.5946(3) 0.5394(3) 0.3014(3) 0.0261(10) Uani 1 1 d . . . . .
C77 C 0.6387(4) 0.5220(3) 0.2409(3) 0.0287(10) Uani 1 1 d . . . . .
C78 C 0.9811(4) 0.7912(4) 0.8172(3) 0.0361(12) Uani 1 1 d . . . . .
C79 C 0.6041(4) 0.5297(4) 0.1696(3) 0.0350(12) Uani 1 1 d . . . . .
C81 C 0.7572(4) 0.1479(4) 0.1539(4) 0.0404(13) Uani 1 1 d . . . . .
C82 C 1.0813(5) 0.9916(4) 0.7244(4) 0.0448(15) Uani 1 1 d . . . . .
H82 H 1.102894 1.034562 0.701611 0.054 Uiso 1 1 calc R U . . .
C83 C 0.7346(4) 0.6405(4) 0.6375(4) 0.0356(12) Uani 1 1 d . . . . .
C85 C 0.8555(4) 0.0306(4) 0.5112(5) 0.0440(15) Uani 1 1 d . U . . .
H85A H 0.794891 0.011240 0.521748 0.053 Uiso 1 1 calc R U . . .
H85B H 0.848837 -0.007544 0.459185 0.053 Uiso 1 1 calc R U . . .
C86 C 0.9092(5) 0.6560(5) 0.8709(4) 0.0463(15) Uani 1 1 d . . . . .
H86 H 0.884067 0.608240 0.887803 0.056 Uiso 1 1 calc R U . . .
C87 C 0.8247(4) 0.7407(4) 0.2340(4) 0.0368(12) Uani 1 1 d . . . . .
C89 C 0.7817(4) 0.3619(4) 0.6719(4) 0.0367(12) Uani 1 1 d . . . . .
C90 C 0.6809(6) -0.0038(4) 0.1565(5) 0.0545(18) Uani 1 1 d . . . . .
C91 C 0.4788(4) 0.5678(4) 0.2147(4) 0.0382(13) Uani 1 1 d . . . . .
H91 H 0.425671 0.582062 0.205431 0.046 Uiso 1 1 calc R U . . .
C93 C 0.9883(5) 0.8129(4) 0.8972(3) 0.0430(14) Uani 1 1 d . . . . .
C94 C 1.0598(5) 0.9519(4) 0.8368(4) 0.0468(15) Uani 1 1 d . . . . .
C95 C 1.0360(4) 0.8996(4) 0.6778(4) 0.0352(12) Uani 1 1 d . . . . .
H95 H 1.028179 0.882876 0.624258 0.042 Uiso 1 1 calc R U . . .
C97 C 0.6210(4) 0.2761(4) 0.4863(4) 0.0367(12) Uani 1 1 d . . . . .
C98 C 0.7397(5) 0.7568(4) 0.2100(4) 0.0422(14) Uani 1 1 d . . . . .
H98 H 0.720710 0.757678 0.159754 0.051 Uiso 1 1 calc R U . . .
C99 C 0.8831(5) 0.7291(4) 0.1861(4) 0.0436(14) Uani 1 1 d . . . . .
H99 H 0.868109 0.730831 0.135782 0.052 Uiso 1 1 calc R U . . .
C101 C 0.6648(5) -0.0179(4) 0.2803(5) 0.0517(17) Uani 1 1 d . . . . .
H101 H 0.642432 -0.052188 0.310190 0.062 Uiso 1 1 calc R U . . .
C102 C 0.5181(4) 0.2165(4) 0.4482(6) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.489599 0.202566 0.488068 0.077 Uiso 1 1 calc R U . . .
H10B H 0.486638 0.249555 0.425359 0.077 Uiso 1 1 calc R U . . .
C103 C 0.9498(6) 0.7424(5) 0.9232(4) 0.0488(16) Uani 1 1 d . . . . .
H103 H 0.951569 0.753678 0.975471 0.059 Uiso 1 1 calc R U . . .
C105 C 0.7154(5) 0.0753(4) 0.3144(4) 0.0435(14) Uani 1 1 d . . . . .
H105 H 0.727607 0.101658 0.368005 0.052 Uiso 1 1 calc R U . . .
C106 C 0.5147(5) 0.2336(5) 0.2098(5) 0.060(2) Uani 1 1 d D U . . .
H10C H 0.477713 0.185310 0.224778 0.071 Uiso 1 1 calc R U . . .
H10D H 0.481025 0.273309 0.207562 0.071 Uiso 1 1 calc R U . . .
C107 C 1.0931(6) 1.0171(4) 0.8027(4) 0.0515(17) Uani 1 1 d . . . . .
H107 H 1.123255 1.077525 0.833640 0.062 Uiso 1 1 calc R U . . .
C109 C 0.8300(5) 0.2929(4) 0.1575(4) 0.0418(14) Uani 1 1 d . . . . .
H109 H 0.860261 0.354261 0.185574 0.050 Uiso 1 1 calc R U . . .
C110 C 0.6624(6) 0.6751(5) 0.6620(6) 0.067(2) Uani 1 1 d . U . . .
H11A H 0.607680 0.652961 0.617172 0.080 Uiso 1 1 calc R U . . .
H11B H 0.642442 0.650799 0.701055 0.080 Uiso 1 1 calc R U . . .
C111 C 1.0317(6) 0.9049(5) 0.9462(4) 0.057(2) Uani 1 1 d . . . . .
H111 H 1.035922 0.919652 0.999099 0.069 Uiso 1 1 calc R U . . .
C113 C 1.0671(7) 0.9715(5) 0.9184(4) 0.059(2) Uani 1 1 d . . . . .
H113 H 1.096393 1.030744 0.952569 0.071 Uiso 1 1 calc R U . . .
C114 C 0.8200(6) 0.2628(5) 0.0771(4) 0.0528(17) Uani 1 1 d . . . . .
H114 H 0.842645 0.303714 0.052652 0.063 Uiso 1 1 calc R U . . .
C115 C 0.6686(7) -0.0385(5) 0.0751(5) 0.073(3) Uani 1 1 d . . . . .
H115 H 0.638397 -0.100199 0.048479 0.087 Uiso 1 1 calc R U . . .
C117 C 0.7440(6) 0.1121(5) 0.0743(4) 0.0558(18) Uani 1 1 d . . . . .
C118 C 0.7769(6) 0.1733(5) 0.0353(5) 0.062(2) Uani 1 1 d . . . . .
H118 H 0.768981 0.152296 -0.018241 0.074 Uiso 1 1 calc R U . . .
C119 C 0.6493(6) -0.0567(5) 0.2020(5) 0.060(2) Uani 1 1 d . . . . .
H119 H 0.617632 -0.118690 0.178156 0.072 Uiso 1 1 calc R U . . .
C121 C 0.5014(5) 0.1298(5) 0.3856(5) 0.0548(18) Uani 1 1 d . . . . .
H12A H 0.528835 0.142838 0.345522 0.082 Uiso 1 1 calc R U . . .
H12B H 0.434807 0.095829 0.363355 0.082 Uiso 1 1 calc R U . . .
H12C H 0.530005 0.095353 0.408047 0.082 Uiso 1 1 calc R U . . .
C122 C 0.6997(8) 0.0157(6) 0.0361(5) 0.080(3) Uani 1 1 d . . . . .
H122 H 0.692825 -0.009011 -0.016932 0.096 Uiso 1 1 calc R U . . .
C123 C 0.7692(8) 0.3502(7) 0.7465(5) 0.075(3) Uani 1 1 d D . . . .
H12D H 0.706696 0.304677 0.734342 0.090 Uiso 0.5 1 calc R U P A 1
H12E H 0.813881 0.324996 0.763936 0.090 Uiso 0.5 1 calc R U P A 1
H12F H 0.702274 0.332991 0.741563 0.090 Uiso 0.5 1 calc R U P B 2
H12G H 0.800454 0.409500 0.786427 0.090 Uiso 0.5 1 calc R U P B 2
C125 C 0.9288(10) 0.0208(8) 0.5707(10) 0.121(5) Uani 1 1 d . U . . .
H12H H 0.989208 0.042181 0.561465 0.181 Uiso 1 1 calc R U . . .
H12I H 0.911137 -0.041363 0.565891 0.181 Uiso 1 1 calc R U . . .
H12J H 0.932313 0.055553 0.622439 0.181 Uiso 1 1 calc R U . . .
C126 C 0.6954(12) 0.7722(10) 0.6937(12) 0.140(6) Uani 1 1 d . U . . .
H12K H 0.731443 0.797842 0.662744 0.210 Uiso 1 1 calc R U . . .
H12L H 0.734323 0.793402 0.746578 0.210 Uiso 1 1 calc R U . . .
H12M H 0.642238 0.789797 0.692820 0.210 Uiso 1 1 calc R U . . .
C128 C 0.5254(9) 0.1951(13) 0.1314(6) 0.144(6) Uani 1 1 d D U . . .
H12N H 0.464208 0.158340 0.094991 0.216 Uiso 1 1 calc R U . . .
H12O H 0.562400 0.158984 0.134263 0.216 Uiso 1 1 calc R U . . .
H12P H 0.556347 0.243003 0.114127 0.216 Uiso 1 1 calc R U . . .
C129 C 0.8001(14) 0.2866(12) 0.7800(11) 0.072(5) Uani 0.5 1 d D . P C 2
H12Q H 0.866975 0.303211 0.788860 0.108 Uiso 0.5 1 calc R U P C 2
H12R H 0.767830 0.226088 0.743764 0.108 Uiso 0.5 1 calc R U P C 2
H12S H 0.785145 0.290236 0.828557 0.108 Uiso 0.5 1 calc R U P C 2
C130 C 0.7781(14) 0.4213(11) 0.8097(8) 0.063(4) Uani 0.5 1 d D . P C 1
H13A H 0.838560 0.468840 0.822576 0.095 Uiso 0.5 1 calc R U P C 1
H13B H 0.773017 0.401769 0.853627 0.095 Uiso 0.5 1 calc R U P C 1
H13C H 0.729118 0.442894 0.797036 0.095 Uiso 0.5 1 calc R U P C 1
N1 N 0.5971(7) -0.0403(7) 0.4651(7) 0.099(3) Uani 1 1 d . . . . .
C1 C 0.6180(7) 0.0200(8) 0.5264(8) 0.079(3) Uani 1 1 d . . . . .
C4 C 0.6428(8) 0.0911(6) 0.5982(7) 0.087(3) Uani 1 1 d . . . . .
H4A H 0.641404 0.144541 0.588671 0.131 Uiso 1 1 d R U . . .
H4B H 0.599444 0.074081 0.627471 0.131 Uiso 1 1 d R U . . .
H4C H 0.705394 0.102381 0.627471 0.131 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
Sn1 Cl1 2.474(2) . ?
Sn1 Cl4 2.463(2) . ?
Sn1 Cl5 2.470(3) . ?
Sn3 Cl3 2.4814(14) . ?
Sn3 O11 2.428(3) 2_766 ?
Sn3 O21 2.373(3) . ?
Sn3 O31 2.272(3) . ?
Ti3 O20 1.821(4) . ?
Ti3 O21 1.832(3) . ?
Ti3 O28 2.124(4) . ?
Ti3 O29 1.819(4) . ?
Ti3 N13 2.232(4) . ?
Ti3 N16 2.234(5) . ?
Ti6 O19 1.831(3) . ?
Ti6 O24 2.091(4) . ?
Ti6 O25 1.806(4) . ?
Ti6 O27 1.853(3) . ?
Ti6 N9 2.288(4) . ?
Ti6 N11 2.254(5) . ?
Ti7 O11 1.828(3) . ?
Ti7 O16 2.111(3) 2_766 ?
Ti7 O19 1.833(4) . ?
Ti7 O20 1.814(4) . ?
Ti7 N6 2.232(4) . ?
Ti7 N10 2.249(5) . ?
Ti9 O12 2.033(4) . ?
Ti9 O21 1.904(4) . ?
Ti9 O25 1.802(4) . ?
Ti9 O31 1.845(3) . ?
Ti9 O32 2.072(4) . ?
Ti9 O33 2.091(4) . ?
Ti10 O23 1.796(4) . ?
Ti10 O27 1.848(3) . ?
Ti10 O29 1.853(4) 2_766 ?
Ti10 O35 2.077(4) . ?
Ti10 N14 2.258(5) . ?
Ti10 N17 2.298(4) . ?
Ti12 O5 2.041(4) . ?
Ti12 O11 1.886(3) 2_766 ?
Ti12 O23 1.813(4) . ?
Ti12 O31 1.840(3) . ?
Ti12 O36 2.062(4) . ?
Ti12 O38 2.084(4) . ?
O5 C17 1.259(6) . ?
O12 C83 1.284(7) . ?
O16 C17 1.258(6) . ?
O24 C39 1.248(7) . ?
O28 C83 1.229(7) . ?
O32 C97 1.266(7) . ?
O33 C89 1.259(7) . ?
O35 C39 1.254(7) . ?
O36 C97 1.258(7) . ?
O38 C89 1.270(7) . ?
N6 C42 1.339(7) . ?
N6 C67 1.353(7) . ?
N9 C73 1.335(7) . ?
N9 C75 1.360(7) . ?
N10 C50 1.322(7) . ?
N10 C69 1.363(7) . ?
N11 C37 1.324(7) . ?
N11 C77 1.357(7) . ?
N13 C26 1.360(7) . ?
N13 C95 1.328(7) . ?
N14 C81 1.363(7) . ?
N14 C109 1.324(9) . ?
N16 C58 1.327(8) . ?
N16 C78 1.360(7) . ?
N17 C41 1.351(8) . ?
N17 C105 1.329(9) . ?
C17 C85 1.526(7) . ?
C18 C33 1.400(9) . ?
C18 C75 1.400(7) . ?
C18 C91 1.439(8) . ?
C26 C78 1.427(8) . ?
C26 C94 1.417(8) . ?
C33 H33 0.9300 . ?
C33 C71 1.372(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.403(9) . ?
C34 C46 1.369(9) . ?
C35 C66 1.432(9) . ?
C35 C67 1.415(7) . ?
C37 H37 0.9300 . ?
C37 C62 1.414(9) . ?
C39 C106 1.514(8) . ?
C41 C81 1.428(10) . ?
C41 C90 1.407(8) . ?
C42 H42 0.9300 . ?
C42 C46 1.412(7) . ?
C46 H46 0.9300 . ?
C50 H50 0.9300 . ?
C50 C70 1.410(9) . ?
C54 H54 0.9300 . ?
C54 C62 1.363(9) . ?
C54 C79 1.398(9) . ?
C58 H58 0.9300 . ?
C58 C86 1.413(8) . ?
C62 H62 0.9300 . ?
C66 H66 0.9300 . ?
C66 C98 1.332(10) . ?
C67 C69 1.418(8) . ?
C69 C87 1.405(8) . ?
C70 H70 0.9300 . ?
C70 C99 1.379(10) . ?
C71 H71 0.9300 . ?
C71 C73 1.399(7) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C74 C79 1.443(8) . ?
C74 C91 1.363(10) . ?
C75 C77 1.428(8) . ?
C77 C79 1.388(8) . ?
C78 C93 1.404(8) . ?
C81 C117 1.386(9) . ?
C82 H82 0.9300 . ?
C82 C95 1.412(8) . ?
C82 C107 1.357(10) . ?
C83 C110 1.501(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C125 1.520(14) . ?
C86 H86 0.9300 . ?
C86 C103 1.370(9) . ?
C87 C98 1.448(8) . ?
C87 C99 1.401(9) . ?
C89 C123 1.484(9) . ?
C90 C115 1.418(12) . ?
C90 C119 1.415(12) . ?
C91 H91 0.9300 . ?
C93 C103 1.391(10) . ?
C93 C111 1.421(9) . ?
C94 C107 1.406(10) . ?
C94 C113 1.435(10) . ?
C95 H95 0.9300 . ?
C97 C102 1.509(8) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C101 H101 0.9300 . ?
C101 C105 1.402(8) . ?
C101 C119 1.365(12) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
C102 C121 1.506(10) . ?
C103 H103 0.9300 . ?
C105 H105 0.9300 . ?
C106 H10C 0.9700 . ?
C106 H10D 0.9700 . ?
C106 C128 1.486(13) . ?
C107 H107 0.9300 . ?
C109 H109 0.9300 . ?
C109 C114 1.401(10) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C110 C126 1.446(15) . ?
C111 H111 0.9300 . ?
C111 C113 1.349(11) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C114 C118 1.360(11) . ?
C115 H115 0.9300 . ?
C115 C122 1.331(14) . ?
C117 C118 1.421(12) . ?
C117 C122 1.443(11) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C122 H122 0.9300 . ?
C123 H12D 0.9700 . ?
C123 H12E 0.9700 . ?
C123 H12F 0.9700 . ?
C123 H12G 0.9700 . ?
C123 C129 1.518(2) . ?
C123 C130 1.376(14) . ?
C125 H12H 0.9600 . ?
C125 H12I 0.9600 . ?
C125 H12J 0.9600 . ?
C126 H12K 0.9600 . ?
C126 H12L 0.9600 . ?
C126 H12M 0.9600 . ?
C128 H12N 0.9600 . ?
C128 H12O 0.9600 . ?
C128 H12P 0.9600 . ?
C129 H12Q 0.9600 . ?
C129 H12R 0.9600 . ?
C129 H12S 0.9600 . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
N1 C1 1.208(14) . ?
C1 C4 1.419(16) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9599 . ?
C4 H4C 0.9598 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Sn1 Cl1 91.61(9) . . ?
Cl4 Sn1 Cl5 90.96(8) . . ?
Cl5 Sn1 Cl1 95.94(7) . . ?
O11 Sn3 Cl3 85.78(9) 2_766 . ?
O21 Sn3 Cl3 86.34(9) . . ?
O21 Sn3 O11 126.93(11) . 2_766 ?
O31 Sn3 Cl3 99.93(9) . . ?
O31 Sn3 O11 64.65(11) . 2_766 ?
O31 Sn3 O21 65.31(12) . . ?
O20 Ti3 O21 107.24(16) . . ?
O20 Ti3 O28 89.04(16) . . ?
O20 Ti3 N13 88.87(17) . . ?
O20 Ti3 N16 157.89(16) . . ?
O21 Ti3 O28 86.74(15) . . ?
O21 Ti3 N13 162.25(17) . . ?
O21 Ti3 N16 89.65(16) . . ?
O28 Ti3 N13 86.12(16) . . ?
O28 Ti3 N16 77.51(16) . . ?
O29 Ti3 O20 102.28(16) . . ?
O29 Ti3 O21 94.47(15) . . ?
O29 Ti3 O28 167.65(16) . . ?
O29 Ti3 N13 89.16(16) . . ?
O29 Ti3 N16 90.19(16) . . ?
N13 Ti3 N16 72.95(17) . . ?
O19 Ti6 O24 163.55(17) . . ?
O19 Ti6 O27 98.37(15) . . ?
O19 Ti6 N9 98.09(15) . . ?
O19 Ti6 N11 84.45(16) . . ?
O24 Ti6 N9 75.78(14) . . ?
O24 Ti6 N11 79.13(16) . . ?
O25 Ti6 O19 97.24(16) . . ?
O25 Ti6 O24 96.91(17) . . ?
O25 Ti6 O27 107.14(16) . . ?
O25 Ti6 N9 81.54(16) . . ?
O25 Ti6 N11 152.65(16) . . ?
O27 Ti6 O24 85.40(15) . . ?
O27 Ti6 N9 160.21(16) . . ?
O27 Ti6 N11 99.55(16) . . ?
N11 Ti6 N9 71.23(16) . . ?
O11 Ti7 O16 87.38(14) . 2_766 ?
O11 Ti7 O19 95.53(15) . . ?
O11 Ti7 N6 161.82(16) . . ?
O11 Ti7 N10 89.78(16) . . ?
O16 Ti7 N6 84.26(14) 2_766 . ?
O16 Ti7 N10 78.68(15) 2_766 . ?
O19 Ti7 O16 166.21(16) . 2_766 ?
O19 Ti7 N6 89.03(15) . . ?
O19 Ti7 N10 87.84(16) . . ?
O20 Ti7 O11 106.54(16) . . ?
O20 Ti7 O16 89.97(15) . 2_766 ?
O20 Ti7 O19 102.04(16) . . ?
O20 Ti7 N6 89.60(16) . . ?
O20 Ti7 N10 159.77(16) . . ?
N6 Ti7 N10 72.78(16) . . ?
O12 Ti9 O32 93.59(15) . . ?
O12 Ti9 O33 85.88(16) . . ?
O21 Ti9 O12 87.31(15) . . ?
O21 Ti9 O32 172.48(16) . . ?
O21 Ti9 O33 93.13(16) . . ?
O25 Ti9 O12 94.56(16) . . ?
O25 Ti9 O21 101.60(16) . . ?
O25 Ti9 O31 95.25(16) . . ?
O25 Ti9 O32 85.78(17) . . ?
O25 Ti9 O33 165.27(16) . . ?
O31 Ti9 O12 168.00(16) . . ?
O31 Ti9 O21 83.95(14) . . ?
O31 Ti9 O32 94.02(15) . . ?
O31 Ti9 O33 86.39(15) . . ?
O32 Ti9 O33 79.50(16) . . ?
O23 Ti10 O27 106.49(16) . . ?
O23 Ti10 O29 96.28(16) . 2_766 ?
O23 Ti10 O35 100.59(17) . . ?
O23 Ti10 N14 150.47(17) . . ?
O23 Ti10 N17 80.31(18) . . ?
O27 Ti10 O29 96.91(15) . 2_766 ?
O27 Ti10 O35 84.61(15) . . ?
O27 Ti10 N14 102.98(17) . . ?
O27 Ti10 N17 158.54(17) . . ?
O29 Ti10 O35 161.89(18) 2_766 . ?
O29 Ti10 N14 81.97(17) 2_766 . ?
O29 Ti10 N17 102.62(16) 2_766 . ?
O35 Ti10 N14 80.11(18) . . ?
O35 Ti10 N17 74.06(16) . . ?
N14 Ti10 N17 71.44(19) . . ?
O5 Ti12 O36 91.47(15) . . ?
O5 Ti12 O38 86.12(16) . . ?
O11 Ti12 O5 88.43(15) 2_766 . ?
O11 Ti12 O36 172.18(17) 2_766 . ?
O11 Ti12 O38 92.41(16) 2_766 . ?
O23 Ti12 O5 95.12(16) . . ?
O23 Ti12 O11 102.16(16) . 2_766 ?
O23 Ti12 O31 94.33(16) . . ?
O23 Ti12 O36 85.64(17) . . ?
O23 Ti12 O38 165.40(16) . . ?
O31 Ti12 O5 169.44(17) . . ?
O31 Ti12 O11 84.96(14) . 2_766 ?
O31 Ti12 O36 93.97(15) . . ?
O31 Ti12 O38 85.94(16) . . ?
O36 Ti12 O38 79.78(17) . . ?
C17 O5 Ti12 132.1(3) . . ?
Ti7 O11 Sn3 113.26(15) . 2_766 ?
Ti7 O11 Ti12 140.8(2) . 2_766 ?
Ti12 O11 Sn3 101.30(14) 2_766 2_766 ?
C83 O12 Ti9 132.8(3) . . ?
C17 O16 Ti7 133.5(3) . 2_766 ?
Ti6 O19 Ti7 163.0(2) . . ?
Ti7 O20 Ti3 157.2(2) . . ?
Ti3 O21 Sn3 111.72(15) . . ?
Ti3 O21 Ti9 141.20(19) . . ?
Ti9 O21 Sn3 102.31(14) . . ?
Ti10 O23 Ti12 156.5(2) . . ?
C39 O24 Ti6 132.9(3) . . ?
Ti9 O25 Ti6 155.2(2) . . ?
Ti10 O27 Ti6 147.5(2) . . ?
C83 O28 Ti3 134.2(4) . . ?
Ti3 O29 Ti10 161.5(2) . 2_766 ?
Ti9 O31 Sn3 108.20(15) . . ?
Ti12 O31 Sn3 108.84(15) . . ?
Ti12 O31 Ti9 135.27(19) . . ?
C97 O32 Ti9 133.2(3) . . ?
C89 O33 Ti9 132.8(4) . . ?
C39 O35 Ti10 135.0(3) . . ?
C97 O36 Ti12 134.1(4) . . ?
C89 O38 Ti12 133.2(4) . . ?
C42 N6 Ti7 124.4(4) . . ?
C42 N6 C67 119.0(5) . . ?
C67 N6 Ti7 116.1(3) . . ?
C73 N9 Ti6 124.9(4) . . ?
C73 N9 C75 117.4(4) . . ?
C75 N9 Ti6 116.8(3) . . ?
C50 N10 Ti7 126.6(4) . . ?
C50 N10 C69 118.2(5) . . ?
C69 N10 Ti7 115.1(4) . . ?
C37 N11 Ti6 124.2(4) . . ?
C37 N11 C77 118.1(5) . . ?
C77 N11 Ti6 117.6(4) . . ?
C26 N13 Ti3 116.2(4) . . ?
C95 N13 Ti3 124.7(4) . . ?
C95 N13 C26 118.8(5) . . ?
C81 N14 Ti10 117.6(4) . . ?
C109 N14 Ti10 124.5(4) . . ?
C109 N14 C81 117.9(5) . . ?
C58 N16 Ti3 125.6(4) . . ?
C58 N16 C78 117.6(5) . . ?
C78 N16 Ti3 116.8(4) . . ?
C41 N17 Ti10 116.6(4) . . ?
C105 N17 Ti10 124.9(4) . . ?
C105 N17 C41 117.6(5) . . ?
O5 C17 C85 117.3(5) . . ?
O16 C17 O5 126.4(5) . . ?
O16 C17 C85 116.3(4) . . ?
C33 C18 C75 118.2(5) . . ?
C33 C18 C91 123.1(5) . . ?
C75 C18 C91 118.7(5) . . ?
N13 C26 C78 117.4(5) . . ?
N13 C26 C94 122.4(6) . . ?
C94 C26 C78 120.1(5) . . ?
C18 C33 H33 120.7 . . ?
C71 C33 C18 118.6(5) . . ?
C71 C33 H33 120.7 . . ?
C35 C34 H34 120.1 . . ?
C46 C34 H34 120.1 . . ?
C46 C34 C35 119.9(5) . . ?
C34 C35 C66 124.8(5) . . ?
C34 C35 C67 117.1(6) . . ?
C67 C35 C66 118.1(6) . . ?
N11 C37 H37 118.8 . . ?
N11 C37 C62 122.3(5) . . ?
C62 C37 H37 118.8 . . ?
O24 C39 O35 125.9(5) . . ?
O24 C39 C106 117.5(5) . . ?
O35 C39 C106 116.7(5) . . ?
N17 C41 C81 117.0(5) . . ?
N17 C41 C90 123.4(7) . . ?
C90 C41 C81 119.6(6) . . ?
N6 C42 H42 119.3 . . ?
N6 C42 C46 121.3(6) . . ?
C46 C42 H42 119.3 . . ?
C34 C46 C42 119.8(5) . . ?
C34 C46 H46 120.1 . . ?
C42 C46 H46 120.1 . . ?
N10 C50 H50 118.6 . . ?
N10 C50 C70 122.8(6) . . ?
C70 C50 H50 118.6 . . ?
C62 C54 H54 120.3 . . ?
C62 C54 C79 119.5(6) . . ?
C79 C54 H54 120.3 . . ?
N16 C58 H58 119.0 . . ?
N16 C58 C86 122.0(6) . . ?
C86 C58 H58 119.0 . . ?
C37 C62 H62 120.5 . . ?
C54 C62 C37 119.1(6) . . ?
C54 C62 H62 120.5 . . ?
C35 C66 H66 118.9 . . ?
C98 C66 C35 122.2(6) . . ?
C98 C66 H66 118.9 . . ?
N6 C67 C35 122.8(5) . . ?
N6 C67 C69 117.0(4) . . ?
C35 C67 C69 120.2(5) . . ?
N10 C69 C67 117.3(5) . . ?
N10 C69 C87 122.7(5) . . ?
C87 C69 C67 120.0(5) . . ?
C50 C70 H70 120.5 . . ?
C99 C70 C50 119.1(6) . . ?
C99 C70 H70 120.5 . . ?
C33 C71 H71 120.1 . . ?
C33 C71 C73 119.8(5) . . ?
C73 C71 H71 120.1 . . ?
N9 C73 C71 122.8(5) . . ?
N9 C73 H73 118.6 . . ?
C71 C73 H73 118.6 . . ?
C79 C74 H74 119.3 . . ?
C91 C74 H74 119.3 . . ?
C91 C74 C79 121.3(6) . . ?
N9 C75 C18 123.1(5) . . ?
N9 C75 C77 116.0(4) . . ?
C18 C75 C77 120.9(5) . . ?
N11 C77 C75 117.2(5) . . ?
N11 C77 C79 123.0(5) . . ?
C79 C77 C75 119.8(5) . . ?
N16 C78 C26 116.2(5) . . ?
N16 C78 C93 123.8(6) . . ?
C93 C78 C26 120.0(5) . . ?
C54 C79 C74 123.0(6) . . ?
C77 C79 C54 117.9(5) . . ?
C77 C79 C74 119.0(6) . . ?
N14 C81 C41 117.0(5) . . ?
N14 C81 C117 123.1(7) . . ?
C117 C81 C41 119.9(6) . . ?
C95 C82 H82 120.1 . . ?
C107 C82 H82 120.1 . . ?
C107 C82 C95 119.7(6) . . ?
O12 C83 C110 115.3(5) . . ?
O28 C83 O12 125.3(5) . . ?
O28 C83 C110 119.4(5) . . ?
C17 C85 H85A 109.5 . . ?
C17 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C125 C85 C17 110.5(6) . . ?
C125 C85 H85A 109.5 . . ?
C125 C85 H85B 109.5 . . ?
C58 C86 H86 120.1 . . ?
C103 C86 C58 119.9(6) . . ?
C103 C86 H86 120.1 . . ?
C69 C87 C98 118.8(6) . . ?
C99 C87 C69 117.9(5) . . ?
C99 C87 C98 123.3(6) . . ?
O33 C89 O38 126.1(5) . . ?
O33 C89 C123 116.7(6) . . ?
O38 C89 C123 117.1(6) . . ?
C41 C90 C115 119.2(8) . . ?
C41 C90 C119 116.3(7) . . ?
C119 C90 C115 124.5(7) . . ?
C18 C91 H91 119.9 . . ?
C74 C91 C18 120.2(5) . . ?
C74 C91 H91 119.9 . . ?
C78 C93 C111 118.6(6) . . ?
C103 C93 C78 117.3(5) . . ?
C103 C93 C111 124.1(6) . . ?
C26 C94 C113 118.3(6) . . ?
C107 C94 C26 117.1(6) . . ?
C107 C94 C113 124.5(6) . . ?
N13 C95 C82 122.0(6) . . ?
N13 C95 H95 119.0 . . ?
C82 C95 H95 119.0 . . ?
O32 C97 C102 117.3(5) . . ?
O36 C97 O32 125.0(5) . . ?
O36 C97 C102 117.6(5) . . ?
C66 C98 C87 120.6(6) . . ?
C66 C98 H98 119.7 . . ?
C87 C98 H98 119.7 . . ?
C70 C99 C87 119.2(6) . . ?
C70 C99 H99 120.4 . . ?
C87 C99 H99 120.4 . . ?
C105 C101 H101 121.1 . . ?
C119 C101 H101 121.1 . . ?
C119 C101 C105 117.8(7) . . ?
C97 C102 H10A 108.8 . . ?
C97 C102 H10B 108.8 . . ?
H10A C102 H10B 107.7 . . ?
C121 C102 C97 113.9(6) . . ?
C121 C102 H10A 108.8 . . ?
C121 C102 H10B 108.8 . . ?
C86 C103 C93 119.4(6) . . ?
C86 C103 H103 120.3 . . ?
C93 C103 H103 120.3 . . ?
N17 C105 C101 123.9(7) . . ?
N17 C105 H105 118.0 . . ?
C101 C105 H105 118.0 . . ?
C39 C106 H10C 109.4 . . ?
C39 C106 H10D 109.4 . . ?
H10C C106 H10D 108.0 . . ?
C128 C106 C39 111.3(7) . . ?
C128 C106 H10C 109.4 . . ?
C128 C106 H10D 109.4 . . ?
C82 C107 C94 119.9(6) . . ?
C82 C107 H107 120.0 . . ?
C94 C107 H107 120.0 . . ?
N14 C109 H109 118.5 . . ?
N14 C109 C114 122.9(6) . . ?
C114 C109 H109 118.5 . . ?
C83 C110 H11A 108.7 . . ?
C83 C110 H11B 108.7 . . ?
H11A C110 H11B 107.6 . . ?
C126 C110 C83 114.3(8) . . ?
C126 C110 H11A 108.7 . . ?
C126 C110 H11B 108.7 . . ?
C93 C111 H111 118.9 . . ?
C113 C111 C93 122.2(6) . . ?
C113 C111 H111 118.9 . . ?
C94 C113 H113 119.7 . . ?
C111 C113 C94 120.7(6) . . ?
C111 C113 H113 119.7 . . ?
C109 C114 H114 120.3 . . ?
C118 C114 C109 119.4(7) . . ?
C118 C114 H114 120.3 . . ?
C90 C115 H115 119.5 . . ?
C122 C115 C90 121.0(7) . . ?
C122 C115 H115 119.5 . . ?
C81 C117 C118 117.5(6) . . ?
C81 C117 C122 118.7(8) . . ?
C118 C117 C122 123.8(7) . . ?
C114 C118 C117 119.2(7) . . ?
C114 C118 H118 120.4 . . ?
C117 C118 H118 120.4 . . ?
C90 C119 H119 119.6 . . ?
C101 C119 C90 120.8(6) . . ?
C101 C119 H119 119.6 . . ?
C102 C121 H12A 109.5 . . ?
C102 C121 H12B 109.5 . . ?
C102 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C115 C122 C117 121.4(8) . . ?
C115 C122 H122 119.3 . . ?
C117 C122 H122 119.3 . . ?
C89 C123 H12D 106.9 . . ?
C89 C123 H12E 106.9 . . ?
C89 C123 H12F 106.3 . . ?
C89 C123 H12G 106.3 . . ?
C89 C123 C129 123.9(9) . . ?
H12D C123 H12E 106.7 . . ?
H12F C123 H12G 106.4 . . ?
C129 C123 H12F 106.3 . . ?
C129 C123 H12G 106.3 . . ?
C130 C123 C89 121.7(9) . . ?
C130 C123 H12D 106.9 . . ?
C130 C123 H12E 106.9 . . ?
C85 C125 H12H 109.5 . . ?
C85 C125 H12I 109.5 . . ?
C85 C125 H12J 109.5 . . ?
H12H C125 H12I 109.5 . . ?
H12H C125 H12J 109.5 . . ?
H12I C125 H12J 109.5 . . ?
C110 C126 H12K 109.5 . . ?
C110 C126 H12L 109.5 . . ?
C110 C126 H12M 109.5 . . ?
H12K C126 H12L 109.5 . . ?
H12K C126 H12M 109.5 . . ?
H12L C126 H12M 109.5 . . ?
C106 C128 H12N 109.5 . . ?
C106 C128 H12O 109.5 . . ?
C106 C128 H12P 109.5 . . ?
H12N C128 H12O 109.5 . . ?
H12N C128 H12P 109.5 . . ?
H12O C128 H12P 109.5 . . ?
C123 C129 H12Q 109.5 . . ?
C123 C129 H12R 109.5 . . ?
C123 C129 H12S 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
H12Q C129 H12S 109.5 . . ?
H12R C129 H12S 109.5 . . ?
C123 C130 H13A 109.5 . . ?
C123 C130 H13B 109.5 . . ?
C123 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
N1 C1 C4 179.8(14) . . ?
C1 C4 H4A 110.1 . . ?
C1 C4 H4B 109.8 . . ?
C1 C4 H4C 108.4 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti3 O28 C83 O12 -22.4(10) . . . . ?
Ti3 O28 C83 C110 160.2(6) . . . . ?
Ti3 N13 C26 C78 -6.0(7) . . . . ?
Ti3 N13 C26 C94 174.3(5) . . . . ?
Ti3 N13 C95 C82 -173.2(5) . . . . ?
Ti3 N16 C58 C86 177.6(5) . . . . ?
Ti3 N16 C78 C26 3.1(7) . . . . ?
Ti3 N16 C78 C93 -177.0(5) . . . . ?
Ti6 O24 C39 O35 26.2(10) . . . . ?
Ti6 O24 C39 C106 -154.9(5) . . . . ?
Ti6 N9 C73 C71 -170.0(4) . . . . ?
Ti6 N9 C75 C18 171.3(4) . . . . ?
Ti6 N9 C75 C77 -9.5(5) . . . . ?
Ti6 N11 C37 C62 175.6(4) . . . . ?
Ti6 N11 C77 C75 6.1(6) . . . . ?
Ti6 N11 C77 C79 -174.3(4) . . . . ?
Ti7 O16 C17 O5 21.6(9) 2_766 . . . ?
Ti7 O16 C17 C85 -159.3(4) 2_766 . . . ?
Ti7 N6 C42 C46 -170.8(4) . . . . ?
Ti7 N6 C67 C35 170.2(4) . . . . ?
Ti7 N6 C67 C69 -11.4(6) . . . . ?
Ti7 N10 C50 C70 172.2(4) . . . . ?
Ti7 N10 C69 C67 8.5(6) . . . . ?
Ti7 N10 C69 C87 -171.1(4) . . . . ?
Ti9 O12 C83 O28 -5.6(10) . . . . ?
Ti9 O12 C83 C110 171.9(6) . . . . ?
Ti9 O32 C97 O36 9.5(10) . . . . ?
Ti9 O32 C97 C102 -171.6(6) . . . . ?
Ti9 O33 C89 O38 -2.4(10) . . . . ?
Ti9 O33 C89 C123 -178.9(6) . . . . ?
Ti10 O35 C39 O24 -19.9(10) . . . . ?
Ti10 O35 C39 C106 161.3(5) . . . . ?
Ti10 N14 C81 C41 -2.7(7) . . . . ?
Ti10 N14 C81 C117 177.8(6) . . . . ?
Ti10 N14 C109 C114 -178.0(5) . . . . ?
Ti10 N17 C41 C81 6.8(7) . . . . ?
Ti10 N17 C41 C90 -173.0(6) . . . . ?
Ti10 N17 C105 C101 169.4(5) . . . . ?
Ti12 O5 C17 O16 2.6(9) . . . . ?
Ti12 O5 C17 C85 -176.5(4) . . . . ?
Ti12 O36 C97 O32 -10.7(10) . . . . ?
Ti12 O36 C97 C102 170.4(6) . . . . ?
Ti12 O38 C89 O33 0.5(10) . . . . ?
Ti12 O38 C89 C123 176.9(6) . . . . ?
O5 Ti12 O23 Ti10 -168.4(5) . . . . ?
O5 Ti12 O31 Sn3 47.1(9) . . . . ?
O5 Ti12 O31 Ti9 -97.3(8) . . . . ?
O5 C17 C85 C125 -131.9(9) . . . . ?
O11 Ti7 O19 Ti6 132.0(7) . . . . ?
O11 Ti7 O20 Ti3 -42.7(6) . . . . ?
O11 Ti12 O23 Ti10 -78.9(5) 2_766 . . . ?
O11 Ti12 O31 Sn3 -4.30(16) 2_766 . . . ?
O11 Ti12 O31 Ti9 -148.7(3) 2_766 . . . ?
O12 Ti9 O25 Ti6 167.1(5) . . . . ?
O12 Ti9 O31 Sn3 -39.4(8) . . . . ?
O12 Ti9 O31 Ti12 105.2(7) . . . . ?
O12 C83 C110 C126 176.4(11) . . . . ?
O16 Ti7 O11 Sn3 178.22(18) 2_766 . . 2_766 ?
O16 Ti7 O11 Ti12 28.5(3) 2_766 . . 2_766 ?
O16 Ti7 O19 Ti6 -126.3(7) 2_766 . . . ?
O16 Ti7 O20 Ti3 -130.0(6) 2_766 . . . ?
O16 C17 C85 C125 48.9(10) . . . . ?
O19 Ti6 O25 Ti9 -88.3(5) . . . . ?
O19 Ti6 O27 Ti10 165.3(4) . . . . ?
O19 Ti7 O11 Sn3 -15.29(19) . . . 2_766 ?
O19 Ti7 O11 Ti12 -165.0(3) . . . 2_766 ?
O19 Ti7 O20 Ti3 56.8(6) . . . . ?
O20 Ti3 O21 Sn3 89.23(18) . . . . ?
O20 Ti3 O21 Ti9 -60.3(3) . . . . ?
O20 Ti3 O29 Ti10 32.2(7) . . . 2_766 ?
O20 Ti7 O11 Sn3 89.04(19) . . . 2_766 ?
O20 Ti7 O11 Ti12 -60.7(3) . . . 2_766 ?
O20 Ti7 O19 Ti6 23.8(7) . . . . ?
O21 Ti3 O20 Ti7 -41.2(6) . . . . ?
O21 Ti3 O29 Ti10 141.0(7) . . . 2_766 ?
O21 Ti9 O25 Ti6 78.9(5) . . . . ?
O21 Ti9 O31 Sn3 4.08(16) . . . . ?
O21 Ti9 O31 Ti12 148.7(3) . . . . ?
O23 Ti10 O27 Ti6 -65.7(4) . . . . ?
O23 Ti12 O31 Sn3 -106.15(17) . . . . ?
O23 Ti12 O31 Ti9 109.4(3) . . . . ?
O24 Ti6 O19 Ti7 125.9(7) . . . . ?
O24 Ti6 O25 Ti9 100.1(5) . . . . ?
O24 Ti6 O27 Ti10 -30.9(4) . . . . ?
O24 C39 C106 C128 126.9(11) . . . . ?
O25 Ti6 O19 Ti7 -23.2(7) . . . . ?
O25 Ti6 O27 Ti10 65.0(4) . . . . ?
O25 Ti9 O31 Sn3 105.23(17) . . . . ?
O25 Ti9 O31 Ti12 -110.2(3) . . . . ?
O27 Ti6 O19 Ti7 -131.8(7) . . . . ?
O27 Ti6 O25 Ti9 12.9(6) . . . . ?
O27 Ti10 O23 Ti12 -12.6(6) . . . . ?
O28 Ti3 O20 Ti7 -127.5(6) . . . . ?
O28 Ti3 O21 Sn3 177.21(18) . . . . ?
O28 Ti3 O21 Ti9 27.7(3) . . . . ?
O28 Ti3 O29 Ti10 -123.9(8) . . . 2_766 ?
O28 C83 C110 C126 -5.9(15) . . . . ?
O29 Ti3 O20 Ti7 57.5(6) . . . . ?
O29 Ti3 O21 Sn3 -15.11(19) . . . . ?
O29 Ti3 O21 Ti9 -164.6(3) . . . . ?
O29 Ti10 O23 Ti12 86.5(5) 2_766 . . . ?
O29 Ti10 O27 Ti6 -164.3(4) 2_766 . . . ?
O31 Ti9 O25 Ti6 -6.0(5) . . . . ?
O31 Ti12 O23 Ti10 6.9(6) . . . . ?
O32 Ti9 O25 Ti6 -99.7(5) . . . . ?
O32 Ti9 O31 Sn3 -168.64(17) . . . . ?
O32 Ti9 O31 Ti12 -24.1(3) . . . . ?
O32 C97 C102 C121 153.8(7) . . . . ?
O33 Ti9 O25 Ti6 -101.8(7) . . . . ?
O33 Ti9 O31 Sn3 -89.45(17) . . . . ?
O33 Ti9 O31 Ti12 55.1(3) . . . . ?
O33 C89 C123 C129 -170.7(13) . . . . ?
O33 C89 C123 C130 -26.9(16) . . . . ?
O35 Ti10 O23 Ti12 -100.1(5) . . . . ?
O35 Ti10 O27 Ti6 33.8(4) . . . . ?
O35 C39 C106 C128 -54.2(12) . . . . ?
O36 Ti12 O23 Ti10 100.5(5) . . . . ?
O36 Ti12 O31 Sn3 167.93(17) . . . . ?
O36 Ti12 O31 Ti9 23.5(3) . . . . ?
O36 C97 C102 C121 -27.2(11) . . . . ?
O38 Ti12 O23 Ti10 97.4(8) . . . . ?
O38 Ti12 O31 Sn3 88.49(17) . . . . ?
O38 Ti12 O31 Ti9 -55.9(3) . . . . ?
O38 C89 C123 C129 12.6(16) . . . . ?
O38 C89 C123 C130 156.4(12) . . . . ?
N6 Ti7 O11 Sn3 -119.2(5) . . . 2_766 ?
N6 Ti7 O11 Ti12 91.1(6) . . . 2_766 ?
N6 Ti7 O19 Ti6 -65.6(7) . . . . ?
N6 Ti7 O20 Ti3 145.8(6) . . . . ?
N6 C42 C46 C34 0.8(8) . . . . ?
N6 C67 C69 N10 1.8(7) . . . . ?
N6 C67 C69 C87 -178.5(5) . . . . ?
N9 Ti6 O19 Ti7 59.2(7) . . . . ?
N9 Ti6 O25 Ti9 174.6(5) . . . . ?
N9 Ti6 O27 Ti10 -48.8(7) . . . . ?
N9 C75 C77 N11 2.3(7) . . . . ?
N9 C75 C77 C79 -177.2(5) . . . . ?
N10 Ti7 O11 Sn3 -103.10(17) . . . 2_766 ?
N10 Ti7 O11 Ti12 107.2(3) . . . 2_766 ?
N10 Ti7 O19 Ti6 -138.4(7) . . . . ?
N10 Ti7 O20 Ti3 174.7(4) . . . . ?
N10 C50 C70 C99 0.1(10) . . . . ?
N10 C69 C87 C98 177.4(5) . . . . ?
N10 C69 C87 C99 -3.2(8) . . . . ?
N11 Ti6 O19 Ti7 129.3(7) . . . . ?
N11 Ti6 O25 Ti9 179.8(4) . . . . ?
N11 Ti6 O27 Ti10 -109.0(4) . . . . ?
N11 C37 C62 C54 0.3(10) . . . . ?
N11 C77 C79 C54 -2.9(8) . . . . ?
N11 C77 C79 C74 179.0(5) . . . . ?
N13 Ti3 O20 Ti7 146.4(6) . . . . ?
N13 Ti3 O21 Sn3 -116.4(5) . . . . ?
N13 Ti3 O21 Ti9 94.1(6) . . . . ?
N13 Ti3 O29 Ti10 -56.4(7) . . . 2_766 ?
N13 C26 C78 N16 1.9(8) . . . . ?
N13 C26 C78 C93 -178.0(6) . . . . ?
N13 C26 C94 C107 -0.8(10) . . . . ?
N13 C26 C94 C113 178.8(7) . . . . ?
N14 Ti10 O23 Ti12 171.3(4) . . . . ?
N14 Ti10 O27 Ti6 112.3(4) . . . . ?
N14 C81 C117 C118 1.1(11) . . . . ?
N14 C81 C117 C122 180.0(8) . . . . ?
N14 C109 C114 C118 -0.7(11) . . . . ?
N16 Ti3 O20 Ti7 -179.5(4) . . . . ?
N16 Ti3 O21 Sn3 -105.28(18) . . . . ?
N16 Ti3 O21 Ti9 105.2(3) . . . . ?
N16 Ti3 O29 Ti10 -129.4(7) . . . 2_766 ?
N16 C58 C86 C103 1.3(11) . . . . ?
N16 C78 C93 C103 -2.4(10) . . . . ?
N16 C78 C93 C111 179.2(7) . . . . ?
N17 Ti10 O23 Ti12 -171.7(6) . . . . ?
N17 Ti10 O27 Ti6 40.2(8) . . . . ?
N17 C41 C81 N14 -2.8(9) . . . . ?
N17 C41 C81 C117 176.7(6) . . . . ?
N17 C41 C90 C115 -176.5(7) . . . . ?
N17 C41 C90 C119 3.3(11) . . . . ?
C18 C33 C71 C73 -1.1(8) . . . . ?
C18 C75 C77 N11 -178.5(5) . . . . ?
C18 C75 C77 C79 2.0(8) . . . . ?
C26 N13 C95 C82 0.1(9) . . . . ?
C26 C78 C93 C103 177.5(6) . . . . ?
C26 C78 C93 C111 -0.9(10) . . . . ?
C26 C94 C107 C82 0.8(11) . . . . ?
C26 C94 C113 C111 -0.7(13) . . . . ?
C33 C18 C75 N9 -1.5(8) . . . . ?
C33 C18 C75 C77 179.3(5) . . . . ?
C33 C18 C91 C74 179.2(6) . . . . ?
C33 C71 C73 N9 0.7(8) . . . . ?
C34 C35 C66 C98 175.9(6) . . . . ?
C34 C35 C67 N6 1.7(7) . . . . ?
C34 C35 C67 C69 -176.6(5) . . . . ?
C35 C34 C46 C42 -1.6(8) . . . . ?
C35 C66 C98 C87 1.4(10) . . . . ?
C35 C67 C69 N10 -179.7(5) . . . . ?
C35 C67 C69 C87 -0.1(7) . . . . ?
C37 N11 C77 C75 -175.6(5) . . . . ?
C37 N11 C77 C79 3.9(8) . . . . ?
C41 N17 C105 C101 0.9(10) . . . . ?
C41 C81 C117 C118 -178.4(7) . . . . ?
C41 C81 C117 C122 0.5(12) . . . . ?
C41 C90 C115 C122 -0.8(15) . . . . ?
C41 C90 C119 C101 -0.3(12) . . . . ?
C42 N6 C67 C35 -2.5(7) . . . . ?
C42 N6 C67 C69 175.9(4) . . . . ?
C46 C34 C35 C66 -179.2(5) . . . . ?
C46 C34 C35 C67 0.4(8) . . . . ?
C50 N10 C69 C67 -175.6(5) . . . . ?
C50 N10 C69 C87 4.8(8) . . . . ?
C50 C70 C99 C87 1.5(10) . . . . ?
C58 N16 C78 C26 -177.2(5) . . . . ?
C58 N16 C78 C93 2.7(9) . . . . ?
C58 C86 C103 C93 -1.0(11) . . . . ?
C62 C54 C79 C74 178.6(6) . . . . ?
C62 C54 C79 C77 0.6(9) . . . . ?
C66 C35 C67 N6 -178.7(5) . . . . ?
C66 C35 C67 C69 2.9(7) . . . . ?
C67 N6 C42 C46 1.2(7) . . . . ?
C67 C35 C66 C98 -3.7(9) . . . . ?
C67 C69 C87 C98 -2.2(8) . . . . ?
C67 C69 C87 C99 177.2(5) . . . . ?
C69 N10 C50 C70 -3.2(8) . . . . ?
C69 C87 C98 C66 1.5(9) . . . . ?
C69 C87 C99 C70 0.0(9) . . . . ?
C73 N9 C75 C18 1.1(7) . . . . ?
C73 N9 C75 C77 -179.7(4) . . . . ?
C75 N9 C73 C71 -0.6(7) . . . . ?
C75 C18 C33 C71 1.5(8) . . . . ?
C75 C18 C91 C74 -0.4(9) . . . . ?
C75 C77 C79 C54 176.6(5) . . . . ?
C75 C77 C79 C74 -1.5(8) . . . . ?
C77 N11 C37 C62 -2.5(8) . . . . ?
C78 N16 C58 C86 -2.1(9) . . . . ?
C78 C26 C94 C107 179.4(7) . . . . ?
C78 C26 C94 C113 -1.0(10) . . . . ?
C78 C93 C103 C86 1.5(11) . . . . ?
C78 C93 C111 C113 -0.8(13) . . . . ?
C79 C54 C62 C37 0.7(10) . . . . ?
C79 C74 C91 C18 0.9(10) . . . . ?
C81 N14 C109 C114 2.4(9) . . . . ?
C81 C41 C90 C115 3.7(11) . . . . ?
C81 C41 C90 C119 -176.6(7) . . . . ?
C81 C117 C118 C114 0.6(13) . . . . ?
C81 C117 C122 C115 2.5(15) . . . . ?
C90 C41 C81 N14 177.0(6) . . . . ?
C90 C41 C81 C117 -3.5(10) . . . . ?
C90 C115 C122 C117 -2.3(17) . . . . ?
C91 C18 C33 C71 -178.1(5) . . . . ?
C91 C18 C75 N9 178.1(5) . . . . ?
C91 C18 C75 C77 -1.1(8) . . . . ?
C91 C74 C79 C54 -177.9(6) . . . . ?
C91 C74 C79 C77 0.1(9) . . . . ?
C93 C111 C113 C94 1.6(14) . . . . ?
C94 C26 C78 N16 -178.3(6) . . . . ?
C94 C26 C78 C93 1.8(9) . . . . ?
C95 N13 C26 C78 -179.9(5) . . . . ?
C95 N13 C26 C94 0.4(9) . . . . ?
C95 C82 C107 C94 -0.4(11) . . . . ?
C98 C87 C99 C70 179.3(6) . . . . ?
C99 C87 C98 C66 -177.8(6) . . . . ?
C103 C93 C111 C113 -179.0(9) . . . . ?
C105 N17 C41 C81 176.3(6) . . . . ?
C105 N17 C41 C90 -3.5(10) . . . . ?
C105 C101 C119 C90 -2.0(12) . . . . ?
C107 C82 C95 N13 -0.1(10) . . . . ?
C107 C94 C113 C111 178.8(9) . . . . ?
C109 N14 C81 C41 176.9(6) . . . . ?
C109 N14 C81 C117 -2.6(9) . . . . ?
C109 C114 C118 C117 -0.8(13) . . . . ?
C111 C93 C103 C86 179.8(8) . . . . ?
C113 C94 C107 C82 -178.8(8) . . . . ?
C115 C90 C119 C101 179.4(8) . . . . ?
C118 C117 C122 C115 -178.8(10) . . . . ?
C119 C90 C115 C122 179.5(10) . . . . ?
C119 C101 C105 N17 1.8(11) . . . . ?
C122 C117 C118 C114 -178.2(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.026 -0.526 1.000 852.5 301.1 '2 CH3CH2COO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.083
_oxdiff_exptl_absorpt_empirical_full_min 0.554
####################################################################### 
# 
# 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_TOC-62
_database_code_depnum_ccdc_archive 'CCDC 2311715'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-05-22
_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         'C132 H132 Cl2 N16 O38 Sn2 Ti12, 2(Cl3 Sn)'
_chemical_formula_sum            'C132 H132 Cl8 N16 O38 Sn4 Ti12'
_chemical_formula_weight         3883.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Sn C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   18.3926(3)
_cell_length_b                   19.1341(4)
_cell_length_c                   25.1686(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.912(2)
_cell_angle_gamma                90
_cell_volume                     8825.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23766
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      59.8430
_cell_measurement_theta_min      2.0910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.003
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.175
_diffrn_reflns_theta_min         2.007
_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 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00 144.00   0.50    1.32    --   75.34  57.00 -30.00  182
  2  ω    109.00 145.00   0.50    1.32    --   75.34 106.00 -28.00   72
  3  ω     80.00 109.00   0.50    1.32    --   75.34 125.00 -30.00   58
  4  ω    113.00 145.00   0.50    1.32    --   75.34 125.00 -30.00   64
  5  ω    -70.00  -9.00   0.50    1.32    --  -78.15  38.00-180.00  122
  6  ω   -102.00  -4.00   0.50    1.32    --  -78.15 106.00 -28.00  196
  7  ω      1.00  72.00   0.50    0.33    --   -1.41  57.00 -60.00  142
  8  ω     35.00  60.00   0.50    1.32    --   75.34 -38.00 -90.00   50
  9  ω     31.00  56.00   0.50    1.32    --   75.34-106.00-127.00   50
 10  ω     29.00  64.00   0.50    1.32    --   75.34-125.00-150.00   70
 11  ω     81.00 106.00   0.50    1.32    --   75.34-125.00-150.00   50
 12  ω     -2.00  69.00   0.50    1.32    --   75.34 -38.00-120.00  142
 13  ω     67.00 106.00   0.50    1.32    --   75.34 -99.00 150.00   78
 14  ω      1.00  28.00   0.50    1.32    --   75.34 -99.00 150.00   54
 15  ω    -35.00  22.00   0.50    0.33    --   -1.41 -57.00 150.00  114
 16  ω     -8.00  33.00   0.50    0.33    --   -1.41 -99.00 -90.00   82
 17  ω   -142.00 -88.00   0.50    1.32    --  -78.15 -99.00-180.00  108
 18  ω   -119.00 -94.00   0.50    1.32    --  -78.15-106.00-127.00   50
 19  ω   -150.00 -84.00   0.50    1.32    --  -78.15-125.00 150.00  132
;
_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      0.0431474000
_diffrn_orient_matrix_UB_12      0.0144543000
_diffrn_orient_matrix_UB_13      0.0442198000
_diffrn_orient_matrix_UB_21      -0.0057173000
_diffrn_orient_matrix_UB_22      -0.0663406000
_diffrn_orient_matrix_UB_23      0.0161184000
_diffrn_orient_matrix_UB_31      0.0586666000
_diffrn_orient_matrix_UB_32      -0.0170662000
_diffrn_orient_matrix_UB_33      -0.0252557000
_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                12817
_reflns_number_total             19507
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         2.422
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         19507
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.1040
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1700P)²+34.4415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2967
_refine_ls_wR_factor_ref         0.3273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-C2 = C2-C7
 1.52 with sigma of 0.02
 C5-C43
 1.5 with sigma of 0.01
 C7-C2
 1.5 with sigma of 0.01
 C63-C54
 1.52 with sigma of 0.02
 O17-C2
 1.2 with sigma of 0.01
3. Rigid bond restraints
 C2, C7, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C38, C47
 with sigma for 1-2 distances of 1 and sigma for 1-3 distances of 0.02
 O17, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O14, O14, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C43, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(O17)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C47) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C1, C47, C38, O1, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O14, C43, C5, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6.a Riding coordinates:
 C7(H7A,H7B,H7C), C43(H43), C56(H56A,H56B,H56C), C65(H65A,H65B,H65C)
6.b Ternary CH refined with riding coordinates:
 C2(H2)
6.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C42(H42A,H42B), C47(H47A,H47B), C54(H54A,H54B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C13(H13), C15(H15), C17(H17), C19(H19), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C31(H31), C33(H33), C35(H35),
  C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C49(H49),
 C50(H50), C51(H51), C53(H53), C55(H55), C57(H57), C60(H60), C61(H61), C64(H64),
  C66(H66)
6.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C63(H63A,H63B,
 H63C), C1(H1A,H1B,H1C)
;
_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
Sn1 Sn 0.750000 0.64657(4) 0.750000 0.0524(2) Uani 1 2 d S T P . .
Sn3 Sn 0.750000 0.84538(5) 0.750000 0.0652(3) Uani 1 2 d S T P . .
Ti1 Ti 0.63974(7) 0.64448(8) 0.63490(6) 0.0442(3) Uani 1 1 d . . . . .
Ti2 Ti 0.56829(9) 0.84918(9) 0.75793(7) 0.0571(4) Uani 1 1 d . . . . .
Ti3 Ti 0.62679(8) 0.83238(9) 0.62990(7) 0.0563(4) Uani 1 1 d . . . . .
Ti4 Ti 0.55440(7) 0.66152(8) 0.75346(6) 0.0459(3) Uani 1 1 d . . . . .
Ti5 Ti 0.82201(9) 0.83875(9) 0.62059(7) 0.0566(4) Uani 1 1 d . . . . .
Ti6 Ti 0.82911(7) 0.65242(8) 0.62324(6) 0.0465(3) Uani 1 1 d . . . . .
Cl1 Cl 0.750000 0.52015(18) 0.750000 0.0598(7) Uani 1 2 d S T P . .
Cl5 Cl 0.750000 0.9715(2) 0.750000 0.0899(12) Uani 1 2 d S T P . .
O19 O 0.8855(3) 0.6464(3) 0.6862(2) 0.0450(11) Uani 1 1 d . . . . .
O2 O 0.4759(3) 0.8577(4) 0.7060(3) 0.0670(18) Uani 1 1 d . . . . .
O3 O 0.9299(4) 0.8574(4) 0.6044(3) 0.0682(16) Uani 1 1 d . . . . .
O4 O 0.6241(3) 0.6408(3) 0.7065(2) 0.0473(12) Uani 1 1 d . . . . .
O5 O 0.4771(3) 0.6565(3) 0.6881(2) 0.0561(14) Uani 1 1 d . . . . .
O6 O 0.7411(3) 0.6397(3) 0.6520(2) 0.0479(12) Uani 1 1 d . . . . .
O7 O 0.6554(3) 0.6310(3) 0.5554(2) 0.0525(13) Uani 1 1 d . . . . .
O8 O 0.6275(3) 0.7381(3) 0.6245(3) 0.0545(14) Uani 1 1 d . . . . .
O9 O 0.7762(3) 0.6333(3) 0.5485(2) 0.0537(13) Uani 1 1 d . . . . .
O10 O 0.5303(3) 0.6306(3) 0.6137(2) 0.0519(13) Uani 1 1 d . . . . .
O11 O 0.6278(3) 0.8519(3) 0.7005(3) 0.0579(15) Uani 1 1 d . . . . .
O12 O 0.5513(3) 0.7552(3) 0.7573(3) 0.0561(14) Uani 1 1 d . . . . .
O13 O 0.5129(3) 0.8382(3) 0.6251(3) 0.0622(16) Uani 1 1 d . . . . .
O14 O 0.6374(3) 0.5342(3) 0.6326(2) 0.0512(12) Uani 1 1 d . U . . .
O15 O 0.7252(3) 0.8461(3) 0.6264(3) 0.0587(15) Uani 1 1 d . . . . .
O16 O 0.8509(3) 0.8534(3) 0.6915(3) 0.0544(14) Uani 1 1 d . . . . .
O17 O 0.5630(4) 0.9585(4) 0.7565(4) 0.083(2) Uani 1 1 d D U . . .
O18 O 0.8330(3) 0.7456(3) 0.6105(2) 0.0545(14) Uani 1 1 d . . . . .
N1 N 0.5209(3) 0.5487(4) 0.7598(3) 0.0496(15) Uani 1 1 d . . . . .
N2 N 0.6013(4) 0.8404(5) 0.5424(4) 0.067(2) Uani 1 1 d . . . . .
N3 N 0.8191(4) 0.9538(4) 0.6001(4) 0.068(2) Uani 1 1 d . . . . .
N4 N 0.4486(4) 0.6592(4) 0.7916(3) 0.0577(18) Uani 1 1 d . . . . .
N5 N 0.8031(4) 0.8492(4) 0.5323(4) 0.065(2) Uani 1 1 d . . . . .
N6 N 0.8518(4) 0.5380(4) 0.6149(3) 0.0566(18) Uani 1 1 d . . . . .
N7 N 0.6187(4) 0.9475(5) 0.6076(4) 0.070(2) Uani 1 1 d . . . . .
N8 N 0.9312(4) 0.6425(5) 0.5799(3) 0.064(2) Uani 1 1 d . . . . .
O1 O 1.0002(4) 0.8636(4) 0.6807(3) 0.0726(17) Uani 1 1 d . U . . .
C2 C 0.5220(7) 1.0063(7) 0.7580(8) 0.125(5) Uani 1 1 d D U . . .
H2 H 0.509491 1.003146 0.718642 0.150 Uiso 1 1 calc R U . . .
C3 C 0.6277(6) 0.9996(6) 0.6415(7) 0.091(4) Uani 1 1 d . . . . .
H3 H 0.634681 0.990228 0.678611 0.109 Uiso 1 1 calc R U . . .
C4 C 0.5597(4) 0.4942(5) 0.7460(3) 0.0528(19) Uani 1 1 d . . . . .
H4 H 0.605448 0.502598 0.732235 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5596(6) 0.4953(7) 0.5596(4) 0.090(3) Uani 1 1 d D U . . .
H5A H 0.511458 0.476121 0.565267 0.135 Uiso 1 1 calc R U . . .
H5B H 0.578909 0.471796 0.529235 0.135 Uiso 1 1 calc R U . . .
H5C H 0.555213 0.545510 0.552344 0.135 Uiso 1 1 calc R U . . .
C6 C 0.4565(4) 0.5350(5) 0.7802(4) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.4451(7) 0.9990(8) 0.7677(8) 0.130(5) Uani 1 1 d D U . . .
H7A H 0.463237 0.995089 0.805363 0.195 Uiso 1 1 d R U . . .
H7B H 0.431217 0.952639 0.753793 0.195 Uiso 1 1 d R U . . .
H7C H 0.402417 1.029898 0.764383 0.195 Uiso 1 1 d R U . . .
C8 C 0.4168(5) 0.5952(5) 0.7950(4) 0.065(2) Uani 1 1 d . . . . .
C9 C 0.9440(7) 0.4531(8) 0.5963(6) 0.098(4) Uani 1 1 d . . . . .
C10 C 0.4757(4) 0.6366(5) 0.6389(3) 0.0510(19) Uani 1 1 d . . . . .
C11 C 0.7818(7) 1.0510(9) 0.4752(7) 0.101(4) Uani 1 1 d . . . . .
H11 H 0.779701 1.097773 0.462581 0.121 Uiso 1 1 calc R U . . .
C12 C 0.8037(5) 0.9711(6) 0.5480(5) 0.072(3) Uani 1 1 d . . . . .
C13 C 0.3180(7) 0.5176(8) 0.8160(7) 0.106(5) Uani 1 1 d . . . . .
H13 H 0.270407 0.511701 0.827409 0.127 Uiso 1 1 calc R U . . .
C14 C 0.7112(4) 0.6254(4) 0.5296(3) 0.0477(17) Uani 1 1 d . . . . .
C15 C 0.8989(8) 0.3996(7) 0.6143(6) 0.094(4) Uani 1 1 d . . . . .
H15 H 0.914580 0.352359 0.613975 0.112 Uiso 1 1 calc R U . . .
C16 C 0.4279(6) 0.4691(6) 0.7834(6) 0.081(3) Uani 1 1 d . . . . .
C17 C 0.5696(7) 0.8601(9) 0.4350(5) 0.102(5) Uani 1 1 d . . . . .
H17 H 0.559869 0.866153 0.397629 0.123 Uiso 1 1 calc R U . . .
C18 C 0.3483(6) 0.5873(7) 0.8139(5) 0.083(3) Uani 1 1 d . . . . .
C19 C 0.5888(6) 0.7859(7) 0.5107(5) 0.080(3) Uani 1 1 d . . . . .
H19 H 0.591405 0.740593 0.526266 0.096 Uiso 1 1 calc R U . . .
C20 C 0.9177(5) 0.5214(7) 0.5960(5) 0.075(3) Uani 1 1 d . . . . .
C21 C 0.3736(6) 0.5529(7) 0.6340(5) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.325616 0.542397 0.615849 0.121 Uiso 1 1 calc R U . . .
H21B H 0.369184 0.558777 0.672257 0.121 Uiso 1 1 calc R U . . .
H21C H 0.407255 0.514371 0.628433 0.121 Uiso 1 1 calc R U . . .
C22 C 0.5957(5) 0.9062(7) 0.5207(4) 0.074(3) Uani 1 1 d . . . . .
C23 C 0.8100(7) 1.0919(7) 0.5685(7) 0.101(5) Uani 1 1 d . . . . .
H23 H 0.807153 1.139513 0.557818 0.121 Uiso 1 1 calc R U . . .
C24 C 0.5367(6) 0.4251(5) 0.7506(5) 0.072(3) Uani 1 1 d . . . . .
H24 H 0.566246 0.387522 0.740285 0.087 Uiso 1 1 calc R U . . .
C25 C 0.5721(7) 0.7910(9) 0.4558(5) 0.094(4) Uani 1 1 d . . . . .
H25 H 0.562913 0.751132 0.433741 0.113 Uiso 1 1 calc R U . . .
C26 C 0.7943(5) 0.9143(7) 0.5128(5) 0.073(3) Uani 1 1 d . . . . .
C27 C 0.9703(6) 0.6952(8) 0.5640(5) 0.090(4) Uani 1 1 d . . . . .
H27 H 0.950490 0.741079 0.564355 0.108 Uiso 1 1 calc R U . . .
C28 C 0.8111(5) 0.4862(5) 0.6320(4) 0.063(2) Uani 1 1 d . . . . .
H28 H 0.765285 0.497393 0.644663 0.076 Uiso 1 1 calc R U . . .
C29 C 1.0686(7) 0.6221(12) 0.5461(7) 0.134(7) Uani 1 1 d . . . . .
H29 H 1.116739 0.615970 0.535989 0.161 Uiso 1 1 calc R U . . .
C30 C 0.7630(6) 0.5945(6) 0.4419(5) 0.077(3) Uani 1 1 d . . . . .
H30A H 0.749531 0.592443 0.403424 0.116 Uiso 1 1 calc R U . . .
H30B H 0.781201 0.548804 0.454504 0.116 Uiso 1 1 calc R U . . .
H30C H 0.801143 0.629798 0.449366 0.116 Uiso 1 1 calc R U . . .
C31 C 1.0144(10) 0.4409(11) 0.5774(8) 0.130(6) Uani 1 1 d . . . . .
H31 H 1.033412 0.394790 0.576844 0.156 Uiso 1 1 calc R U . . .
C32 C 0.6971(5) 0.6139(6) 0.4703(4) 0.065(2) Uani 1 1 d . . . . .
H32A H 0.660268 0.576299 0.464178 0.078 Uiso 1 1 calc R U . . .
H32B H 0.675673 0.657093 0.453940 0.078 Uiso 1 1 calc R U . . .
C33 C 0.3440(6) 0.7104(7) 0.8235(6) 0.091(4) Uani 1 1 d . . . . .
H33 H 0.319223 0.751849 0.832187 0.110 Uiso 1 1 calc R U . . .
C34 C 0.7985(6) 1.0393(6) 0.5301(5) 0.075(3) Uani 1 1 d . . . . .
C35 C 0.7765(9) 0.8059(8) 0.4438(5) 0.101(4) Uani 1 1 d . . . . .
H35 H 0.770385 0.766157 0.421216 0.121 Uiso 1 1 calc R U . . .
C36 C 0.9601(5) 0.5777(7) 0.5794(4) 0.071(3) Uani 1 1 d . . . . .
C37 C 0.5808(6) 0.9190(8) 0.4665(6) 0.088(4) Uani 1 1 d . . . . .
C38 C 0.9887(6) 0.8684(6) 0.6304(5) 0.078(2) Uani 1 1 d . U . . .
C39 C 0.5748(8) 0.9896(8) 0.4470(6) 0.096(4) Uani 1 1 d . . . . .
H39 H 0.562863 0.999036 0.410276 0.115 Uiso 1 1 calc R U . . .
C40 C 0.8298(7) 1.0045(6) 0.6361(6) 0.084(3) Uani 1 1 d . . . . .
H40 H 0.840823 0.992804 0.672580 0.100 Uiso 1 1 calc R U . . .
C41 C 0.6142(6) 1.0857(6) 0.5750(8) 0.102(5) Uani 1 1 d . . . . .
H41 H 0.612372 1.133376 0.564566 0.122 Uiso 1 1 calc R U . . .
C42 C 0.4024(5) 0.6187(6) 0.6118(4) 0.066(2) Uani 1 1 d . . . . .
H42A H 0.367917 0.657402 0.616742 0.079 Uiso 1 1 calc R U . . .
H42B H 0.406459 0.612902 0.573099 0.079 Uiso 1 1 calc R U . . .
C43 C 0.6088(5) 0.4842(5) 0.6071(4) 0.0647(18) Uani 1 1 d D U . . .
H43 H 0.651021 0.483433 0.584577 0.078 Uiso 1 1 d R U . . .
C44 C 0.4122(5) 0.7140(6) 0.8047(5) 0.072(3) Uani 1 1 d . . . . .
H44 H 0.433724 0.758749 0.801183 0.086 Uiso 1 1 calc R U . . .
C45 C 0.6273(7) 1.0690(7) 0.6235(8) 0.112(6) Uani 1 1 d . . . . .
H45 H 0.637417 1.105170 0.648959 0.134 Uiso 1 1 calc R U . . .
C46 C 0.8333(7) 0.4157(6) 0.6319(4) 0.080(3) Uani 1 1 d . . . . .
H46 H 0.802823 0.379985 0.644088 0.096 Uiso 1 1 calc R U . . .
C47 C 1.0540(7) 0.8895(9) 0.6010(6) 0.105(4) Uani 1 1 d . U . . .
H47A H 1.088717 0.849978 0.600939 0.125 Uiso 1 1 calc R U . . .
H47B H 1.079429 0.929304 0.619684 0.125 Uiso 1 1 calc R U . . .
C48 C 0.6066(5) 0.9630(6) 0.5574(5) 0.074(3) Uani 1 1 d . . . . .
C49 C 0.3122(7) 0.6461(9) 0.8294(7) 0.111(5) Uani 1 1 d . . . . .
H49 H 0.266308 0.642335 0.843861 0.133 Uiso 1 1 calc R U . . .
C50 C 0.7950(7) 0.7965(7) 0.4992(5) 0.084(3) Uani 1 1 d . . . . .
H50 H 0.801730 0.750386 0.512737 0.101 Uiso 1 1 calc R U . . .
C51 C 0.3554(7) 0.4612(8) 0.8023(7) 0.107(5) Uani 1 1 d . . . . .
H51 H 0.334720 0.415957 0.804938 0.129 Uiso 1 1 calc R U . . .
C52 C 0.7766(7) 0.9288(8) 0.4565(5) 0.090(4) Uani 1 1 d . . . . .
C53 C 0.5865(8) 1.0407(9) 0.4817(7) 0.108(5) Uani 1 1 d . . . . .
H53 H 0.584166 1.087120 0.468205 0.130 Uiso 1 1 calc R U . . .
C54 C 0.3869(5) 0.8366(7) 0.6351(4) 0.080(3) Uani 1 1 d D . . . .
H54A H 0.384517 0.799464 0.607606 0.096 Uiso 1 1 calc R U . . .
H54B H 0.369945 0.880627 0.617332 0.096 Uiso 1 1 calc R U . . .
C55 C 1.0390(8) 0.6860(10) 0.5469(6) 0.109(5) Uani 1 1 d . . . . .
H55 H 1.065470 0.725205 0.535704 0.130 Uiso 1 1 calc R U . . .
C56 C 0.6265(6) 0.4140(5) 0.6244(5) 0.073(2) Uani 1 1 d . . . . .
H56A H 0.672417 0.394550 0.640576 0.110 Uiso 1 1 d R U . . .
H56B H 0.606127 0.382770 0.596026 0.110 Uiso 1 1 d R U . . .
H56C H 0.591747 0.418630 0.651606 0.110 Uiso 1 1 d R U . . .
C57 C 0.7687(8) 0.9994(10) 0.4403(8) 0.114(5) Uani 1 1 d . . . . .
H57 H 0.754003 1.010089 0.404117 0.137 Uiso 1 1 calc R U . . .
C58 C 0.6023(6) 1.0325(7) 0.5371(5) 0.076(3) Uani 1 1 d . . . . .
C59 C 1.0278(7) 0.5651(10) 0.5601(6) 0.107(5) Uani 1 1 d . . . . .
C60 C 0.7675(9) 0.8713(10) 0.4226(6) 0.112(5) Uani 1 1 d . . . . .
H60 H 0.755199 0.877440 0.385428 0.135 Uiso 1 1 calc R U . . .
C61 C 1.0536(9) 0.4951(12) 0.5604(8) 0.136(8) Uani 1 1 d . . . . .
H61 H 1.100134 0.486041 0.548126 0.163 Uiso 1 1 calc R U . . .
C62 C 0.4644(5) 0.8456(5) 0.6568(5) 0.064(2) Uani 1 1 d . . . . .
C63 C 0.3357(8) 0.8181(11) 0.6766(7) 0.130(6) Uani 1 1 d D U . . .
H63A H 0.285111 0.822860 0.661276 0.195 Uiso 1 1 calc R U . . .
H63B H 0.344154 0.849561 0.707195 0.195 Uiso 1 1 calc R U . . .
H63C H 0.344498 0.769726 0.688266 0.195 Uiso 1 1 calc R U . . .
C64 C 0.4708(6) 0.4124(6) 0.7703(6) 0.084(3) Uani 1 1 d . . . . .
H64 H 0.454494 0.365882 0.774937 0.101 Uiso 1 1 calc R U . . .
C65 C 0.5385(11) 1.0793(7) 0.7536(9) 0.148(6) Uani 1 1 d D U . . .
H65A H 0.577887 1.074641 0.729986 0.222 Uiso 1 1 d R U . . .
H65B H 0.555457 1.107771 0.784626 0.222 Uiso 1 1 d R U . . .
H65C H 0.496367 1.101941 0.734326 0.222 Uiso 1 1 d R U . . .
C66 C 0.8249(7) 1.0759(6) 0.6206(8) 0.101(5) Uani 1 1 d . . . . .
H66 H 0.832100 1.111901 0.646563 0.121 Uiso 1 1 calc R U . . .
Sn2 Sn 0.74048(4) 0.29534(4) 0.53247(3) 0.0710(2) Uani 1 1 d . . . . .
Cl2 Cl 0.7749(2) 0.24483(18) 0.44856(17) 0.1024(11) Uani 1 1 d . . . . .
Cl3 Cl 0.60968(15) 0.2672(2) 0.51094(17) 0.1066(12) Uani 1 1 d . . . . .
Cl4 Cl 0.73495(14) 0.41531(14) 0.49841(11) 0.0709(6) Uani 1 1 d . . . . .
C1 C 1.0295(13) 0.9106(16) 0.5432(9) 0.191(9) Uani 1 1 d . U . . .
H1A H 1.013288 0.869020 0.522827 0.287 Uiso 1 1 calc R U . . .
H1B H 1.070541 0.932173 0.526884 0.287 Uiso 1 1 calc R U . . .
H1C H 0.989230 0.944124 0.543140 0.287 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
Sn1 Cl1 2.419(4) . ?
Sn1 O4 2.477(5) . ?
Sn1 O4 2.477(5) 2_656 ?
Sn1 O6 2.462(5) 2_656 ?
Sn1 O6 2.462(5) . ?
Sn3 Cl5 2.412(4) . ?
Sn3 O11 2.477(6) . ?
Sn3 O11 2.477(6) 2_656 ?
Sn3 O16 2.469(6) 2_656 ?
Sn3 O16 2.469(6) . ?
Ti1 O4 1.851(6) . ?
Ti1 O6 1.879(5) . ?
Ti1 O7 2.061(6) . ?
Ti1 O8 1.822(6) . ?
Ti1 O10 2.055(5) . ?
Ti1 O14 2.111(6) . ?
Ti2 O2 2.059(7) . ?
Ti2 O11 1.888(6) . ?
Ti2 O12 1.825(6) . ?
Ti2 O16 1.874(7) 2_656 ?
Ti2 O17 2.094(7) . ?
Ti2 O1 2.093(7) 2_656 ?
Ti3 O8 1.809(6) . ?
Ti3 O11 1.814(7) . ?
Ti3 O13 2.091(6) . ?
Ti3 O15 1.838(6) . ?
Ti3 N2 2.217(9) . ?
Ti3 N7 2.275(8) . ?
Ti4 O19 1.824(5) 2_656 ?
Ti4 O4 1.859(6) . ?
Ti4 O5 2.082(6) . ?
Ti4 O12 1.796(6) . ?
Ti4 N1 2.255(7) . ?
Ti4 N4 2.244(7) . ?
Ti5 O3 2.090(6) . ?
Ti5 O15 1.805(6) . ?
Ti5 O16 1.840(7) . ?
Ti5 O18 1.814(6) . ?
Ti5 N3 2.260(8) . ?
Ti5 N5 2.229(9) . ?
Ti6 O19 1.821(5) . ?
Ti6 O6 1.845(6) . ?
Ti6 O9 2.075(6) . ?
Ti6 O18 1.815(6) . ?
Ti6 N6 2.243(8) . ?
Ti6 N8 2.259(7) . ?
O2 C62 1.259(13) . ?
O3 C38 1.234(13) . ?
O5 C10 1.293(11) . ?
O7 C14 1.265(10) . ?
O9 C14 1.258(9) . ?
O10 C10 1.239(10) . ?
O13 C62 1.255(12) . ?
O14 C43 1.244(11) . ?
O17 C2 1.188(9) . ?
N1 C4 1.327(11) . ?
N1 C6 1.356(10) . ?
N2 C19 1.322(16) . ?
N2 C22 1.373(13) . ?
N3 C12 1.359(14) . ?
N3 C40 1.330(15) . ?
N4 C8 1.363(12) . ?
N4 C44 1.301(12) . ?
N5 C26 1.343(14) . ?
N5 C50 1.308(15) . ?
N6 C20 1.376(12) . ?
N6 C28 1.335(13) . ?
N7 C3 1.313(17) . ?
N7 C48 1.300(15) . ?
N8 C27 1.322(15) . ?
N8 C36 1.350(14) . ?
O1 C38 1.270(14) . ?
C2 H2 1.0000 . ?
C2 C7 1.463(8) . ?
C2 C65 1.436(15) . ?
C3 H3 0.9500 . ?
C3 C45 1.402(17) . ?
C4 H4 0.9500 . ?
C4 C24 1.396(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C43 1.452(8) . ?
C6 C8 1.431(14) . ?
C6 C16 1.372(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9803 . ?
C7 H7C 0.9800 . ?
C8 C18 1.391(13) . ?
C9 C15 1.42(2) . ?
C9 C20 1.393(17) . ?
C9 C31 1.44(2) . ?
C10 C42 1.498(11) . ?
C11 H11 0.9500 . ?
C11 C34 1.406(19) . ?
C11 C57 1.33(2) . ?
C12 C26 1.404(17) . ?
C12 C34 1.380(15) . ?
C13 H13 0.9500 . ?
C13 C18 1.448(19) . ?
C13 C51 1.34(2) . ?
C14 C32 1.511(12) . ?
C15 H15 0.9500 . ?
C15 C46 1.356(18) . ?
C16 C51 1.461(15) . ?
C16 C64 1.398(16) . ?
C17 H17 0.9500 . ?
C17 C25 1.42(2) . ?
C17 C37 1.38(2) . ?
C18 C49 1.381(19) . ?
C19 H19 0.9500 . ?
C19 C25 1.395(16) . ?
C20 C36 1.414(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C42 1.492(15) . ?
C22 C37 1.389(16) . ?
C22 C48 1.429(18) . ?
C23 H23 0.9500 . ?
C23 C34 1.40(2) . ?
C23 C66 1.35(2) . ?
C24 H24 0.9500 . ?
C24 C64 1.371(15) . ?
C25 H25 0.9500 . ?
C26 C52 1.454(17) . ?
C27 H27 0.9500 . ?
C27 C55 1.381(17) . ?
C28 H28 0.9500 . ?
C28 C46 1.411(14) . ?
C29 H29 0.9500 . ?
C29 C55 1.34(2) . ?
C29 C59 1.39(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C32 1.504(14) . ?
C31 H31 0.9500 . ?
C31 C61 1.35(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C44 1.380(14) . ?
C33 C49 1.375(19) . ?
C35 H35 0.9500 . ?
C35 C50 1.417(18) . ?
C35 C60 1.37(2) . ?
C36 C59 1.396(14) . ?
C37 C39 1.438(19) . ?
C38 C47 1.518(15) . ?
C39 H39 0.9500 . ?
C39 C53 1.32(2) . ?
C40 H40 0.9500 . ?
C40 C66 1.422(16) . ?
C41 H41 0.9500 . ?
C41 C45 1.26(2) . ?
C41 C58 1.40(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 1.0001 . ?
C43 C56 1.440(14) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C1 1.54(3) . ?
C48 C58 1.424(15) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.41(2) . ?
C52 C60 1.39(2) . ?
C53 H53 0.9500 . ?
C53 C58 1.41(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C62 1.493(13) . ?
C54 C63 1.508(14) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9801 . ?
C56 H56B 0.9799 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C59 C61 1.42(3) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9799 . ?
C66 H66 0.9500 . ?
Sn2 Cl2 2.454(4) . ?
Sn2 Cl3 2.479(3) . ?
Sn2 Cl4 2.450(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sn1 O4 87.45(13) . . ?
Cl1 Sn1 O4 87.45(13) . 2_656 ?
Cl1 Sn1 O6 86.95(13) . 2_656 ?
Cl1 Sn1 O6 86.95(13) . . ?
O4 Sn1 O4 174.9(3) . 2_656 ?
O6 Sn1 O4 64.87(18) 2_656 2_656 ?
O6 Sn1 O4 64.87(18) . . ?
O6 Sn1 O4 114.83(18) 2_656 . ?
O6 Sn1 O4 114.83(18) . 2_656 ?
O6 Sn1 O6 173.9(3) 2_656 . ?
Cl5 Sn3 O11 87.11(14) . . ?
Cl5 Sn3 O11 87.11(14) . 2_656 ?
Cl5 Sn3 O16 86.44(13) . . ?
Cl5 Sn3 O16 86.44(13) . 2_656 ?
O11 Sn3 O11 174.2(3) 2_656 . ?
O16 Sn3 O11 113.1(2) . . ?
O16 Sn3 O11 113.1(2) 2_656 2_656 ?
O16 Sn3 O11 66.5(2) . 2_656 ?
O16 Sn3 O11 66.5(2) 2_656 . ?
O16 Sn3 O16 172.9(3) . 2_656 ?
O4 Ti1 O6 90.5(2) . . ?
O4 Ti1 O7 170.6(3) . . ?
O4 Ti1 O10 91.0(2) . . ?
O4 Ti1 O14 89.1(2) . . ?
O6 Ti1 O7 89.9(2) . . ?
O6 Ti1 O10 169.6(3) . . ?
O6 Ti1 O14 88.6(2) . . ?
O7 Ti1 O14 81.6(2) . . ?
O8 Ti1 O4 98.6(3) . . ?
O8 Ti1 O6 100.8(3) . . ?
O8 Ti1 O7 90.5(3) . . ?
O8 Ti1 O10 89.1(3) . . ?
O8 Ti1 O14 167.7(3) . . ?
O10 Ti1 O7 86.9(2) . . ?
O10 Ti1 O14 81.1(2) . . ?
O2 Ti2 O17 82.9(3) . . ?
O2 Ti2 O1 86.7(3) . 2_656 ?
O11 Ti2 O2 90.7(3) . . ?
O11 Ti2 O17 89.4(3) . . ?
O11 Ti2 O1 170.6(3) . 2_656 ?
O12 Ti2 O2 86.6(3) . . ?
O12 Ti2 O11 97.5(3) . . ?
O12 Ti2 O16 100.0(3) . 2_656 ?
O12 Ti2 O17 167.5(3) . . ?
O12 Ti2 O1 91.4(3) . 2_656 ?
O16 Ti2 O2 172.3(3) 2_656 . ?
O16 Ti2 O11 92.3(3) 2_656 . ?
O16 Ti2 O17 90.1(3) 2_656 . ?
O16 Ti2 O1 89.2(3) 2_656 2_656 ?
O1 Ti2 O17 81.4(3) 2_656 . ?
O8 Ti3 O11 106.3(3) . . ?
O8 Ti3 O13 93.6(3) . . ?
O8 Ti3 O15 97.2(3) . . ?
O8 Ti3 N2 89.8(3) . . ?
O8 Ti3 N7 161.4(4) . . ?
O11 Ti3 O13 88.4(3) . . ?
O11 Ti3 O15 95.1(3) . . ?
O11 Ti3 N2 160.4(3) . . ?
O11 Ti3 N7 92.1(3) . . ?
O13 Ti3 N2 79.2(3) . . ?
O13 Ti3 N7 83.7(3) . . ?
O15 Ti3 O13 167.2(3) . . ?
O15 Ti3 N2 93.9(3) . . ?
O15 Ti3 N7 83.9(3) . . ?
N2 Ti3 N7 71.6(4) . . ?
O19 Ti4 O4 95.4(2) 2_656 . ?
O19 Ti4 O5 167.1(3) 2_656 . ?
O19 Ti4 N1 86.5(2) 2_656 . ?
O19 Ti4 N4 97.2(3) 2_656 . ?
O4 Ti4 O5 87.1(2) . . ?
O4 Ti4 N1 92.8(3) . . ?
O4 Ti4 N4 159.9(3) . . ?
O5 Ti4 N1 80.8(2) . . ?
O5 Ti4 N4 77.2(3) . . ?
O12 Ti4 O19 97.6(3) . 2_656 ?
O12 Ti4 O4 105.9(3) . . ?
O12 Ti4 O5 93.8(3) . . ?
O12 Ti4 N1 160.4(3) . . ?
O12 Ti4 N4 88.0(3) . . ?
N4 Ti4 N1 72.5(3) . . ?
O3 Ti5 N3 78.1(3) . . ?
O3 Ti5 N5 81.9(3) . . ?
O15 Ti5 O3 164.2(3) . . ?
O15 Ti5 O16 96.5(3) . . ?
O15 Ti5 O18 102.2(3) . . ?
O15 Ti5 N3 86.5(3) . . ?
O15 Ti5 N5 90.2(3) . . ?
O16 Ti5 O3 87.9(3) . . ?
O16 Ti5 N3 94.1(3) . . ?
O16 Ti5 N5 164.0(3) . . ?
O18 Ti5 O3 91.2(3) . . ?
O18 Ti5 O16 105.0(3) . . ?
O18 Ti5 N3 157.7(3) . . ?
O18 Ti5 N5 87.6(3) . . ?
N5 Ti5 N3 71.7(3) . . ?
O19 Ti6 O6 96.0(2) . . ?
O19 Ti6 O9 164.9(3) . . ?
O19 Ti6 N6 85.6(2) . . ?
O19 Ti6 N8 88.8(3) . . ?
O6 Ti6 O9 88.5(2) . . ?
O6 Ti6 N6 94.9(3) . . ?
O6 Ti6 N8 166.3(3) . . ?
O9 Ti6 N6 79.6(3) . . ?
O9 Ti6 N8 83.8(3) . . ?
O18 Ti6 O19 100.8(3) . . ?
O18 Ti6 O6 104.4(3) . . ?
O18 Ti6 O9 92.0(3) . . ?
O18 Ti6 N6 158.8(3) . . ?
O18 Ti6 N8 87.1(3) . . ?
N6 Ti6 N8 72.7(3) . . ?
Ti6 O19 Ti4 166.9(3) . 2_656 ?
C62 O2 Ti2 132.0(6) . . ?
C38 O3 Ti5 136.9(7) . . ?
Ti1 O4 Sn1 102.2(2) . . ?
Ti1 O4 Ti4 141.6(3) . . ?
Ti4 O4 Sn1 112.3(3) . . ?
C10 O5 Ti4 136.5(5) . . ?
Ti1 O6 Sn1 101.9(2) . . ?
Ti6 O6 Sn1 113.6(2) . . ?
Ti6 O6 Ti1 142.3(3) . . ?
C14 O7 Ti1 134.1(5) . . ?
Ti3 O8 Ti1 166.2(4) . . ?
C14 O9 Ti6 136.0(5) . . ?
C10 O10 Ti1 132.3(6) . . ?
Ti2 O11 Sn3 100.0(3) . . ?
Ti3 O11 Sn3 114.6(3) . . ?
Ti3 O11 Ti2 141.8(4) . . ?
Ti4 O12 Ti2 167.9(4) . . ?
C62 O13 Ti3 137.0(7) . . ?
C43 O14 Ti1 142.2(6) . . ?
Ti5 O15 Ti3 167.2(4) . . ?
Ti2 O16 Sn3 100.7(3) 2_656 . ?
Ti5 O16 Sn3 113.6(3) . . ?
Ti5 O16 Ti2 143.0(3) . 2_656 ?
C2 O17 Ti2 142.9(9) . . ?
Ti5 O18 Ti6 159.1(4) . . ?
C4 N1 Ti4 125.3(5) . . ?
C4 N1 C6 117.0(8) . . ?
C6 N1 Ti4 117.7(6) . . ?
C19 N2 Ti3 123.7(7) . . ?
C19 N2 C22 118.7(10) . . ?
C22 N2 Ti3 117.5(8) . . ?
C12 N3 Ti5 117.2(8) . . ?
C40 N3 Ti5 123.8(8) . . ?
C40 N3 C12 119.0(10) . . ?
C8 N4 Ti4 115.9(6) . . ?
C44 N4 Ti4 125.1(7) . . ?
C44 N4 C8 118.4(8) . . ?
C26 N5 Ti5 116.8(8) . . ?
C50 N5 Ti5 124.4(7) . . ?
C50 N5 C26 118.6(10) . . ?
C20 N6 Ti6 115.7(7) . . ?
C28 N6 Ti6 125.4(6) . . ?
C28 N6 C20 118.4(9) . . ?
C3 N7 Ti3 125.0(8) . . ?
C48 N7 Ti3 117.6(8) . . ?
C48 N7 C3 117.4(11) . . ?
C27 N8 Ti6 125.3(8) . . ?
C27 N8 C36 118.3(9) . . ?
C36 N8 Ti6 115.2(7) . . ?
C38 O1 Ti2 133.3(7) . 2_656 ?
O17 C2 H2 90.9 . . ?
O17 C2 C7 123.8(12) . . ?
O17 C2 C65 127.5(13) . . ?
C7 C2 H2 90.9 . . ?
C65 C2 H2 90.9 . . ?
C65 C2 C7 108.6(12) . . ?
N7 C3 H3 119.6 . . ?
N7 C3 C45 120.9(15) . . ?
C45 C3 H3 119.6 . . ?
N1 C4 H4 118.4 . . ?
N1 C4 C24 123.3(8) . . ?
C24 C4 H4 118.4 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C43 C5 H5A 109.5 . . ?
C43 C5 H5B 109.5 . . ?
C43 C5 H5C 109.5 . . ?
N1 C6 C8 115.2(8) . . ?
N1 C6 C16 123.5(9) . . ?
C16 C6 C8 121.1(8) . . ?
C2 C7 H7A 85.1 . . ?
C2 C7 H7B 104.6 . . ?
C2 C7 H7C 135.0 . . ?
H7A C7 H7B 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C6 118.4(7) . . ?
N4 C8 C18 121.7(10) . . ?
C18 C8 C6 120.0(9) . . ?
C15 C9 C31 123.9(14) . . ?
C20 C9 C15 117.8(11) . . ?
C20 C9 C31 118.3(16) . . ?
O5 C10 C42 116.5(8) . . ?
O10 C10 O5 124.6(7) . . ?
O10 C10 C42 118.9(8) . . ?
C34 C11 H11 118.6 . . ?
C57 C11 H11 118.6 . . ?
C57 C11 C34 122.9(14) . . ?
N3 C12 C26 115.1(9) . . ?
N3 C12 C34 123.4(12) . . ?
C34 C12 C26 121.5(11) . . ?
C18 C13 H13 119.2 . . ?
C51 C13 H13 119.2 . . ?
C51 C13 C18 121.6(10) . . ?
O7 C14 C32 116.2(7) . . ?
O9 C14 O7 125.7(7) . . ?
O9 C14 C32 117.9(8) . . ?
C9 C15 H15 119.9 . . ?
C46 C15 C9 120.3(11) . . ?
C46 C15 H15 119.9 . . ?
C6 C16 C51 118.7(11) . . ?
C6 C16 C64 118.1(9) . . ?
C64 C16 C51 123.1(10) . . ?
C25 C17 H17 118.3 . . ?
C37 C17 H17 118.3 . . ?
C37 C17 C25 123.3(12) . . ?
C8 C18 C13 118.4(11) . . ?
C49 C18 C8 118.6(11) . . ?
C49 C18 C13 123.0(10) . . ?
N2 C19 H19 118.2 . . ?
N2 C19 C25 123.7(13) . . ?
C25 C19 H19 118.2 . . ?
N6 C20 C9 122.0(12) . . ?
N6 C20 C36 116.8(10) . . ?
C9 C20 C36 121.0(10) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C21 H21A 109.5 . . ?
C42 C21 H21B 109.5 . . ?
C42 C21 H21C 109.5 . . ?
N2 C22 C37 123.6(14) . . ?
N2 C22 C48 116.0(9) . . ?
C37 C22 C48 120.4(12) . . ?
C34 C23 H23 119.5 . . ?
C66 C23 H23 119.5 . . ?
C66 C23 C34 120.9(12) . . ?
C4 C24 H24 120.6 . . ?
C64 C24 C4 118.8(10) . . ?
C64 C24 H24 120.6 . . ?
C17 C25 H25 122.3 . . ?
C19 C25 C17 115.3(15) . . ?
C19 C25 H25 122.3 . . ?
N5 C26 C12 118.9(10) . . ?
N5 C26 C52 122.9(12) . . ?
C12 C26 C52 118.3(11) . . ?
N8 C27 H27 118.9 . . ?
N8 C27 C55 122.2(14) . . ?
C55 C27 H27 118.9 . . ?
N6 C28 H28 118.7 . . ?
N6 C28 C46 122.6(10) . . ?
C46 C28 H28 118.7 . . ?
C55 C29 H29 120.5 . . ?
C55 C29 C59 119.1(12) . . ?
C59 C29 H29 120.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
C9 C31 H31 120.0 . . ?
C61 C31 C9 120.0(15) . . ?
C61 C31 H31 120.0 . . ?
C14 C32 H32A 108.4 . . ?
C14 C32 H32B 108.4 . . ?
C30 C32 C14 115.3(8) . . ?
C30 C32 H32A 108.4 . . ?
C30 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C44 C33 H33 120.3 . . ?
C49 C33 H33 120.3 . . ?
C49 C33 C44 119.4(11) . . ?
C12 C34 C11 118.4(14) . . ?
C12 C34 C23 116.8(12) . . ?
C23 C34 C11 124.8(13) . . ?
C50 C35 H35 119.6 . . ?
C60 C35 H35 119.6 . . ?
C60 C35 C50 120.8(15) . . ?
N8 C36 C20 118.0(8) . . ?
N8 C36 C59 121.7(13) . . ?
C59 C36 C20 120.2(12) . . ?
C17 C37 C22 115.2(12) . . ?
C17 C37 C39 124.6(13) . . ?
C22 C37 C39 120.1(15) . . ?
O3 C38 O1 125.5(10) . . ?
O3 C38 C47 118.9(12) . . ?
O1 C38 C47 115.7(11) . . ?
C37 C39 H39 121.0 . . ?
C53 C39 C37 118.0(14) . . ?
C53 C39 H39 121.0 . . ?
N3 C40 H40 119.6 . . ?
N3 C40 C66 120.9(13) . . ?
C66 C40 H40 119.6 . . ?
C45 C41 H41 120.6 . . ?
C45 C41 C58 118.8(13) . . ?
C58 C41 H41 120.6 . . ?
C10 C42 H42A 109.5 . . ?
C10 C42 H42B 109.5 . . ?
C21 C42 C10 110.9(7) . . ?
C21 C42 H42A 109.5 . . ?
C21 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
O14 C43 C5 121.2(9) . . ?
O14 C43 H43 89.4 . . ?
O14 C43 C56 119.2(9) . . ?
C5 C43 H43 89.7 . . ?
C56 C43 C5 119.6(10) . . ?
C56 C43 H43 89.5 . . ?
N4 C44 C33 123.2(11) . . ?
N4 C44 H44 118.4 . . ?
C33 C44 H44 118.4 . . ?
C3 C45 H45 118.5 . . ?
C41 C45 C3 123.0(18) . . ?
C41 C45 H45 118.5 . . ?
C15 C46 C28 118.8(13) . . ?
C15 C46 H46 120.6 . . ?
C28 C46 H46 120.6 . . ?
C38 C47 H47A 109.6 . . ?
C38 C47 H47B 109.6 . . ?
C38 C47 C1 110.5(13) . . ?
H47A C47 H47B 108.1 . . ?
C1 C47 H47A 109.6 . . ?
C1 C47 H47B 109.6 . . ?
N7 C48 C22 117.3(10) . . ?
N7 C48 C58 124.2(13) . . ?
C58 C48 C22 118.5(11) . . ?
C18 C49 H49 120.7 . . ?
C33 C49 C18 118.6(10) . . ?
C33 C49 H49 120.7 . . ?
N5 C50 C35 122.2(12) . . ?
N5 C50 H50 118.9 . . ?
C35 C50 H50 118.9 . . ?
C13 C51 C16 120.2(11) . . ?
C13 C51 H51 119.9 . . ?
C16 C51 H51 119.9 . . ?
C57 C52 C26 118.1(16) . . ?
C60 C52 C26 116.8(12) . . ?
C60 C52 C57 125.0(14) . . ?
C39 C53 H53 117.2 . . ?
C39 C53 C58 125.5(14) . . ?
C58 C53 H53 117.2 . . ?
H54A C54 H54B 107.7 . . ?
C62 C54 H54A 108.8 . . ?
C62 C54 H54B 108.8 . . ?
C62 C54 C63 113.9(10) . . ?
C63 C54 H54A 108.8 . . ?
C63 C54 H54B 108.8 . . ?
C27 C55 H55 119.8 . . ?
C29 C55 C27 120.4(15) . . ?
C29 C55 H55 119.8 . . ?
C43 C56 H56A 130.1 . . ?
C43 C56 H56B 106.7 . . ?
C43 C56 H56C 89.0 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C11 C57 C52 120.7(16) . . ?
C11 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
C41 C58 C48 115.7(12) . . ?
C41 C58 C53 127.0(13) . . ?
C53 C58 C48 117.4(14) . . ?
C29 C59 C36 118.1(14) . . ?
C29 C59 C61 123.8(14) . . ?
C36 C59 C61 117.9(16) . . ?
C35 C60 C52 118.7(14) . . ?
C35 C60 H60 120.7 . . ?
C52 C60 H60 120.7 . . ?
C31 C61 C59 122.5(13) . . ?
C31 C61 H61 118.8 . . ?
C59 C61 H61 118.8 . . ?
O2 C62 C54 117.2(9) . . ?
O13 C62 O2 125.3(9) . . ?
O13 C62 C54 117.5(10) . . ?
C54 C63 H63A 109.5 . . ?
C54 C63 H63B 109.5 . . ?
C54 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C16 C64 H64 120.5 . . ?
C24 C64 C16 118.9(10) . . ?
C24 C64 H64 120.5 . . ?
C2 C65 H65A 97.5 . . ?
C2 C65 H65B 122.3 . . ?
C2 C65 H65C 107.7 . . ?
H65A C65 H65B 109.4 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C23 C66 C40 119.0(15) . . ?
C23 C66 H66 120.5 . . ?
C40 C66 H66 120.5 . . ?
Cl2 Sn2 Cl3 92.49(14) . . ?
Cl4 Sn2 Cl2 94.23(12) . . ?
Cl4 Sn2 Cl3 96.68(10) . . ?
C47 C1 H1A 109.5 . . ?
C47 C1 H1B 109.5 . . ?
C47 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ti1 O7 C14 O9 -6.8(14) . . . . ?
Ti1 O7 C14 C32 178.3(6) . . . . ?
Ti1 O10 C10 O5 1.9(13) . . . . ?
Ti1 O10 C10 C42 -176.8(6) . . . . ?
Ti1 O14 C43 C5 2.8(17) . . . . ?
Ti1 O14 C43 C56 -178.8(7) . . . . ?
Ti2 O2 C62 O13 -15.6(15) . . . . ?
Ti2 O2 C62 C54 161.9(7) . . . . ?
Ti2 O17 C2 C7 6(3) . . . . ?
Ti2 O17 C2 C65 -177.1(14) . . . . ?
Ti2 O1 C38 O3 -9(2) 2_656 . . . ?
Ti2 O1 C38 C47 171.4(9) 2_656 . . . ?
Ti3 O13 C62 O2 5.9(16) . . . . ?
Ti3 O13 C62 C54 -171.6(7) . . . . ?
Ti3 N2 C19 C25 179.3(9) . . . . ?
Ti3 N2 C22 C37 179.3(8) . . . . ?
Ti3 N2 C22 C48 -0.4(10) . . . . ?
Ti3 N7 C3 C45 175.0(9) . . . . ?
Ti3 N7 C48 C22 3.1(11) . . . . ?
Ti3 N7 C48 C58 -178.1(7) . . . . ?
Ti4 O5 C10 O10 -20.1(13) . . . . ?
Ti4 O5 C10 C42 158.7(7) . . . . ?
Ti4 N1 C4 C24 -179.9(7) . . . . ?
Ti4 N1 C6 C8 0.5(10) . . . . ?
Ti4 N1 C6 C16 176.1(9) . . . . ?
Ti4 N4 C8 C6 7.2(12) . . . . ?
Ti4 N4 C8 C18 -174.7(9) . . . . ?
Ti4 N4 C44 C33 173.6(10) . . . . ?
Ti5 O3 C38 O1 8(2) . . . . ?
Ti5 O3 C38 C47 -171.6(9) . . . . ?
Ti5 N3 C12 C26 -2.5(10) . . . . ?
Ti5 N3 C12 C34 178.5(7) . . . . ?
Ti5 N3 C40 C66 -178.0(9) . . . . ?
Ti5 N5 C26 C12 5.5(11) . . . . ?
Ti5 N5 C26 C52 -175.7(8) . . . . ?
Ti5 N5 C50 C35 174.1(10) . . . . ?
Ti6 O9 C14 O7 3.6(14) . . . . ?
Ti6 O9 C14 C32 178.5(7) . . . . ?
Ti6 N6 C20 C9 170.1(9) . . . . ?
Ti6 N6 C20 C36 -5.6(11) . . . . ?
Ti6 N6 C28 C46 -171.3(7) . . . . ?
Ti6 N8 C27 C55 167.4(10) . . . . ?
Ti6 N8 C36 C20 12.3(12) . . . . ?
Ti6 N8 C36 C59 -171.8(9) . . . . ?
O19 Ti4 O4 Sn1 -18.5(3) 2_656 . . . ?
O19 Ti4 O4 Ti1 -170.8(5) 2_656 . . . ?
O19 Ti4 O12 Ti2 70(2) 2_656 . . . ?
O19 Ti6 O6 Sn1 11.2(3) . . . . ?
O19 Ti6 O6 Ti1 169.9(5) . . . . ?
O19 Ti6 O18 Ti5 -60.5(11) . . . . ?
O2 Ti2 O11 Sn3 178.7(3) . . . . ?
O2 Ti2 O11 Ti3 -26.2(6) . . . . ?
O2 Ti2 O12 Ti4 128(2) . . . . ?
O3 Ti5 O15 Ti3 146.3(15) . . . . ?
O3 Ti5 O16 Sn3 178.2(3) . . . . ?
O3 Ti5 O16 Ti2 -25.7(6) . . . 2_656 ?
O3 Ti5 O18 Ti6 131.3(11) . . . . ?
O3 C38 C47 C1 14(2) . . . . ?
O4 Ti1 O6 Sn1 -5.9(2) . . . . ?
O4 Ti1 O6 Ti6 -166.0(5) . . . . ?
O4 Ti1 O8 Ti3 38.3(16) . . . . ?
O4 Ti4 O12 Ti2 -28(2) . . . . ?
O5 Ti4 O4 Sn1 174.1(3) . . . . ?
O5 Ti4 O4 Ti1 21.8(5) . . . . ?
O5 Ti4 O12 Ti2 -116(2) . . . . ?
O5 C10 C42 C21 -69.6(12) . . . . ?
O6 Ti1 O4 Sn1 5.9(2) . . . . ?
O6 Ti1 O4 Ti4 159.8(5) . . . . ?
O6 Ti1 O8 Ti3 -53.9(16) . . . . ?
O6 Ti6 O19 Ti4 -111.2(14) . . . 2_656 ?
O6 Ti6 O18 Ti5 38.7(11) . . . . ?
O7 Ti1 O6 Sn1 -176.5(2) . . . . ?
O7 Ti1 O6 Ti6 23.3(5) . . . . ?
O7 Ti1 O8 Ti3 -143.9(16) . . . . ?
O7 C14 C32 C30 -169.5(9) . . . . ?
O8 Ti1 O4 Sn1 -95.2(3) . . . . ?
O8 Ti1 O4 Ti4 58.7(5) . . . . ?
O8 Ti1 O6 Sn1 93.0(3) . . . . ?
O8 Ti1 O6 Ti6 -67.1(6) . . . . ?
O8 Ti3 O11 Sn3 80.7(3) . . . . ?
O8 Ti3 O11 Ti2 -72.3(6) . . . . ?
O8 Ti3 O15 Ti5 4.4(19) . . . . ?
O9 Ti6 O19 Ti4 142.1(12) . . . 2_656 ?
O9 Ti6 O6 Sn1 176.7(3) . . . . ?
O9 Ti6 O6 Ti1 -24.6(5) . . . . ?
O9 Ti6 O18 Ti5 127.6(11) . . . . ?
O9 C14 C32 C30 15.2(13) . . . . ?
O10 Ti1 O4 Sn1 175.6(2) . . . . ?
O10 Ti1 O4 Ti4 -30.5(5) . . . . ?
O10 Ti1 O6 Sn1 -104.6(13) . . . . ?
O10 Ti1 O6 Ti6 95.3(14) . . . . ?
O10 Ti1 O8 Ti3 129.2(16) . . . . ?
O10 C10 C42 C21 109.3(10) . . . . ?
O11 Ti2 O12 Ti4 38(2) . . . . ?
O11 Ti3 O8 Ti1 -28.2(16) . . . . ?
O11 Ti3 O15 Ti5 111.5(18) . . . . ?
O12 Ti2 O11 Sn3 -94.6(3) . . . . ?
O12 Ti2 O11 Ti3 60.5(6) . . . . ?
O12 Ti4 O4 Sn1 81.0(3) . . . . ?
O12 Ti4 O4 Ti1 -71.3(5) . . . . ?
O13 Ti3 O8 Ti1 -117.6(16) . . . . ?
O13 Ti3 O11 Sn3 174.0(3) . . . . ?
O13 Ti3 O11 Ti2 21.0(6) . . . . ?
O13 Ti3 O15 Ti5 -142.8(15) . . . . ?
O14 Ti1 O4 Sn1 94.5(2) . . . . ?
O14 Ti1 O4 Ti4 -111.6(5) . . . . ?
O14 Ti1 O6 Sn1 -95.0(2) . . . . ?
O14 Ti1 O6 Ti6 104.9(5) . . . . ?
O14 Ti1 O8 Ti3 166.6(10) . . . . ?
O15 Ti3 O8 Ti1 69.3(16) . . . . ?
O15 Ti3 O11 Sn3 -18.3(3) . . . . ?
O15 Ti3 O11 Ti2 -171.3(6) . . . . ?
O15 Ti5 O16 Sn3 13.4(3) . . . . ?
O15 Ti5 O16 Ti2 169.5(5) . . . 2_656 ?
O15 Ti5 O18 Ti6 -57.1(11) . . . . ?
O16 Ti2 O11 Sn3 5.7(3) 2_656 . . . ?
O16 Ti2 O11 Ti3 160.9(6) 2_656 . . . ?
O16 Ti2 O12 Ti4 -56(2) 2_656 . . . ?
O16 Ti5 O15 Ti3 -108.0(18) . . . . ?
O16 Ti5 O18 Ti6 43.1(11) . . . . ?
O17 Ti2 O11 Sn3 95.8(3) . . . . ?
O17 Ti2 O11 Ti3 -109.0(6) . . . . ?
O17 Ti2 O12 Ti4 160.9(16) . . . . ?
O18 Ti5 O15 Ti3 -1.1(19) . . . . ?
O18 Ti5 O16 Sn3 -91.1(3) . . . . ?
O18 Ti5 O16 Ti2 65.0(6) . . . 2_656 ?
O18 Ti6 O19 Ti4 -5.3(15) . . . 2_656 ?
O18 Ti6 O6 Sn1 -91.6(3) . . . . ?
O18 Ti6 O6 Ti1 67.1(6) . . . . ?
N1 Ti4 O4 Sn1 -105.3(3) . . . . ?
N1 Ti4 O4 Ti1 102.4(5) . . . . ?
N1 Ti4 O12 Ti2 170.8(15) . . . . ?
N1 C4 C24 C64 0.1(16) . . . . ?
N1 C6 C8 N4 -5.1(13) . . . . ?
N1 C6 C8 C18 176.7(10) . . . . ?
N1 C6 C16 C51 -175.3(11) . . . . ?
N1 C6 C16 C64 7.0(18) . . . . ?
N2 Ti3 O8 Ti1 163.2(16) . . . . ?
N2 Ti3 O11 Sn3 -135.4(8) . . . . ?
N2 Ti3 O11 Ti2 71.7(12) . . . . ?
N2 Ti3 O15 Ti5 -85.9(19) . . . . ?
N2 C19 C25 C17 0.5(18) . . . . ?
N2 C22 C37 C17 1.7(16) . . . . ?
N2 C22 C37 C39 179.2(10) . . . . ?
N2 C22 C48 N7 -1.9(13) . . . . ?
N2 C22 C48 C58 179.3(8) . . . . ?
N3 Ti5 O15 Ti3 158.2(19) . . . . ?
N3 Ti5 O16 Sn3 100.3(3) . . . . ?
N3 Ti5 O16 Ti2 -103.6(5) . . . 2_656 ?
N3 Ti5 O18 Ti6 -168.3(8) . . . . ?
N3 C12 C26 N5 -2.0(13) . . . . ?
N3 C12 C26 C52 179.1(9) . . . . ?
N3 C12 C34 C11 -179.6(10) . . . . ?
N3 C12 C34 C23 -0.1(15) . . . . ?
N3 C40 C66 C23 -0.7(19) . . . . ?
N4 Ti4 O4 Sn1 -147.2(7) . . . . ?
N4 Ti4 O4 Ti1 60.5(10) . . . . ?
N4 Ti4 O12 Ti2 167(2) . . . . ?
N4 C8 C18 C13 179.7(12) . . . . ?
N4 C8 C18 C49 -0.1(19) . . . . ?
N5 Ti5 O15 Ti3 86.5(19) . . . . ?
N5 Ti5 O16 Sn3 127.7(10) . . . . ?
N5 Ti5 O16 Ti2 -76.2(13) . . . 2_656 ?
N5 Ti5 O18 Ti6 -146.8(11) . . . . ?
N5 C26 C52 C57 -179.8(11) . . . . ?
N5 C26 C52 C60 1.2(18) . . . . ?
N6 Ti6 O19 Ti4 154.3(15) . . . 2_656 ?
N6 Ti6 O6 Sn1 97.2(3) . . . . ?
N6 Ti6 O6 Ti1 -104.0(5) . . . . ?
N6 Ti6 O18 Ti5 -166.5(7) . . . . ?
N6 C20 C36 N8 -4.5(14) . . . . ?
N6 C20 C36 C59 179.5(10) . . . . ?
N6 C28 C46 C15 0.6(15) . . . . ?
N7 Ti3 O8 Ti1 161.5(12) . . . . ?
N7 Ti3 O11 Sn3 -102.4(3) . . . . ?
N7 Ti3 O11 Ti2 104.7(6) . . . . ?
N7 Ti3 O15 Ti5 -156.9(19) . . . . ?
N7 C3 C45 C41 4(2) . . . . ?
N7 C48 C58 C41 1.8(15) . . . . ?
N7 C48 C58 C53 -178.0(10) . . . . ?
N8 Ti6 O19 Ti4 81.6(15) . . . 2_656 ?
N8 Ti6 O6 Sn1 121.5(12) . . . . ?
N8 Ti6 O6 Ti1 -79.7(13) . . . . ?
N8 Ti6 O18 Ti5 -148.7(11) . . . . ?
N8 C27 C55 C29 0(2) . . . . ?
N8 C36 C59 C29 6(2) . . . . ?
N8 C36 C59 C61 -179.0(13) . . . . ?
O1 Ti2 O12 Ti4 -145(2) 2_656 . . . ?
O1 C38 C47 C1 -166.4(17) . . . . ?
C3 N7 C48 C22 -179.1(9) . . . . ?
C3 N7 C48 C58 -0.3(15) . . . . ?
C4 N1 C6 C8 179.5(8) . . . . ?
C4 N1 C6 C16 -4.8(14) . . . . ?
C4 C24 C64 C16 2.0(19) . . . . ?
C6 N1 C4 C24 1.1(13) . . . . ?
C6 C8 C18 C13 -2.2(18) . . . . ?
C6 C8 C18 C49 178.1(13) . . . . ?
C6 C16 C51 C13 0(2) . . . . ?
C6 C16 C64 C24 -5(2) . . . . ?
C8 N4 C44 C33 2.1(17) . . . . ?
C8 C6 C16 C51 0.1(18) . . . . ?
C8 C6 C16 C64 -177.6(11) . . . . ?
C8 C18 C49 C33 3(2) . . . . ?
C9 C15 C46 C28 0.1(18) . . . . ?
C9 C20 C36 N8 179.7(11) . . . . ?
C9 C20 C36 C59 3.7(17) . . . . ?
C9 C31 C61 C59 0(3) . . . . ?
C12 N3 C40 C66 0.3(16) . . . . ?
C12 C26 C52 C57 -0.9(16) . . . . ?
C12 C26 C52 C60 -179.9(12) . . . . ?
C13 C18 C49 C33 -177.0(15) . . . . ?
C15 C9 C20 N6 3.3(18) . . . . ?
C15 C9 C20 C36 178.8(11) . . . . ?
C15 C9 C31 C61 179.3(18) . . . . ?
C16 C6 C8 N4 179.1(11) . . . . ?
C16 C6 C8 C18 0.9(16) . . . . ?
C17 C37 C39 C53 179.6(14) . . . . ?
C18 C13 C51 C16 -2(3) . . . . ?
C19 N2 C22 C37 -3.1(14) . . . . ?
C19 N2 C22 C48 177.3(9) . . . . ?
C20 N6 C28 C46 0.7(13) . . . . ?
C20 C9 C15 C46 -2(2) . . . . ?
C20 C9 C31 C61 1(3) . . . . ?
C20 C36 C59 C29 -177.9(13) . . . . ?
C20 C36 C59 C61 -3.2(19) . . . . ?
C22 N2 C19 C25 1.8(16) . . . . ?
C22 C37 C39 C53 2.4(19) . . . . ?
C22 C48 C58 C41 -179.4(9) . . . . ?
C22 C48 C58 C53 0.7(15) . . . . ?
C25 C17 C37 C22 0.8(19) . . . . ?
C25 C17 C37 C39 -176.6(12) . . . . ?
C26 N5 C50 C35 -0.7(17) . . . . ?
C26 C12 C34 C11 1.5(15) . . . . ?
C26 C12 C34 C23 -179.1(10) . . . . ?
C26 C52 C57 C11 4(2) . . . . ?
C26 C52 C60 C35 -1(2) . . . . ?
C27 N8 C36 C20 -179.4(10) . . . . ?
C27 N8 C36 C59 -3.5(16) . . . . ?
C28 N6 C20 C9 -2.7(15) . . . . ?
C28 N6 C20 C36 -178.5(9) . . . . ?
C29 C59 C61 C31 175.9(19) . . . . ?
C31 C9 C15 C46 179.4(14) . . . . ?
C31 C9 C20 N6 -178.0(12) . . . . ?
C31 C9 C20 C36 -2.4(19) . . . . ?
C34 C11 C57 C52 -5(2) . . . . ?
C34 C12 C26 N5 177.1(9) . . . . ?
C34 C12 C26 C52 -1.8(14) . . . . ?
C34 C23 C66 C40 1(2) . . . . ?
C36 N8 C27 C55 0.4(18) . . . . ?
C36 C59 C61 C31 1(3) . . . . ?
C37 C17 C25 C19 -1.9(19) . . . . ?
C37 C22 C48 N7 178.4(9) . . . . ?
C37 C22 C48 C58 -0.4(14) . . . . ?
C37 C39 C53 C58 -2(2) . . . . ?
C39 C53 C58 C41 -179.2(14) . . . . ?
C39 C53 C58 C48 1(2) . . . . ?
C40 N3 C12 C26 179.1(9) . . . . ?
C40 N3 C12 C34 0.1(14) . . . . ?
C44 N4 C8 C6 179.5(10) . . . . ?
C44 N4 C8 C18 -2.4(16) . . . . ?
C44 C33 C49 C18 -3(2) . . . . ?
C45 C41 C58 C48 -0.2(17) . . . . ?
C45 C41 C58 C53 179.6(13) . . . . ?
C48 N7 C3 C45 -2.6(16) . . . . ?
C48 C22 C37 C17 -178.6(10) . . . . ?
C48 C22 C37 C39 -1.1(16) . . . . ?
C49 C33 C44 N4 1(2) . . . . ?
C50 N5 C26 C12 -179.3(9) . . . . ?
C50 N5 C26 C52 -0.5(15) . . . . ?
C50 C35 C60 C52 0(2) . . . . ?
C51 C13 C18 C8 3(2) . . . . ?
C51 C13 C18 C49 -177.7(17) . . . . ?
C51 C16 C64 C24 177.1(14) . . . . ?
C55 C29 C59 C36 -6(2) . . . . ?
C55 C29 C59 C61 179.7(17) . . . . ?
C57 C11 C34 C12 2(2) . . . . ?
C57 C11 C34 C23 -177.5(14) . . . . ?
C57 C52 C60 C35 -179.8(15) . . . . ?
C58 C41 C45 C3 -3(2) . . . . ?
C59 C29 C55 C27 3(3) . . . . ?
C60 C35 C50 N5 1(2) . . . . ?
C60 C52 C57 C11 -176.9(15) . . . . ?
C63 C54 C62 O2 -20.6(17) . . . . ?
C63 C54 C62 O13 157.1(12) . . . . ?
C64 C16 C51 C13 177.7(16) . . . . ?
C66 C23 C34 C11 179.1(12) . . . . ?
C66 C23 C34 C12 -0.3(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.533 -0.205 0.250 1043.5 488.8 ?
2 -0.344 0.205 0.750 1043.5 488.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.787
_oxdiff_exptl_absorpt_empirical_full_min 0.325
####################################################################### 
# 
# 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_TOC-63
_database_code_depnum_ccdc_archive 'CCDC 2311716'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2023-12-02 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_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         
'C114 H118 Cl6 N12 O51 Sn6 Ti14, Cl3 Sn, C3 H5 O2'
_chemical_formula_sum            'C117 H123 Cl9 N12 O53 Sn7 Ti14'
_chemical_formula_weight         4365.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Sn C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.2993(3)
_cell_length_b                   30.2530(5)
_cell_length_c                   30.1640(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.3500(10)
_cell_angle_gamma                90
_cell_volume                     17267.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29967
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      59.6620
_cell_measurement_theta_min      2.3930
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    10.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8576
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            127140
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.136
_diffrn_reflns_theta_min         2.030
_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 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  71.00   0.50    1.95    --   75.32 -38.00 -90.00  146
  2  ω     -2.00  70.00   0.50    1.95    --   75.32 -38.00  30.00  144
  3  ω      1.00  52.00   0.50    1.95    --   75.32 -19.00  30.00  102
  4  ω     92.00 140.00   0.50    1.95    --   75.32  89.00 161.00   96
  5  ω     60.00  89.00   0.50    1.95    --   75.32 -19.00  30.00   58
  6  ω     33.00  71.00   0.50    1.95    --   75.32 -38.00  60.00   76
  7  ω     33.00 103.00   0.50    1.95    --   75.32 -89.00  45.00  140
  8  ω    -32.00   2.00   0.50    0.49    --   -1.41  89.00 161.00   68
  9  ω    -78.00 -34.00   0.50    1.95    --  -78.14  89.00 161.00   88
 10  ω     26.00  72.00   0.50    0.49    --   -1.41  57.00-180.00   92
 11  ω     -7.00  37.00   0.50    0.49    --   -1.41 -99.00 -90.00   88
 12  ω     -6.00  37.00   0.50    0.49    --   -1.41 -99.00 -30.00   86
 13  ω    -17.00  28.00   0.50    0.49    --   -1.41 -89.00  45.00   90
 14  ω   -151.00 -81.00   0.50    1.95    --  -78.14 -89.00  45.00  140
 15  ω   -149.00 -94.00   0.50    1.95    --  -78.14 -99.00   0.00  110
 16  ω   -126.00-101.00   0.50    1.95    --  -78.14 -99.00 -30.00   50
 17  ω   -139.00 -80.00   0.50    1.95    --  -78.14-125.00-150.00  118
 18  ω   -142.00-115.00   0.50    1.95    --  -78.14 -99.00-180.00   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      0.0624752000
_diffrn_orient_matrix_UB_12      -0.0092321000
_diffrn_orient_matrix_UB_13      0.0266493000
_diffrn_orient_matrix_UB_21      -0.0013650000
_diffrn_orient_matrix_UB_22      0.0389657000
_diffrn_orient_matrix_UB_23      0.0207944000
_diffrn_orient_matrix_UB_31      -0.0333699000
_diffrn_orient_matrix_UB_32      -0.0187594000
_diffrn_orient_matrix_UB_33      0.0301358000
_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                24893
_reflns_number_total             37982
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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         6.203
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1923
_refine_ls_number_reflns         37982
_refine_ls_number_restraints     2362
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      1.006
_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)+(0.1251P)²+213.9473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2397
_refine_ls_wR_factor_ref         0.2688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C109-C112
 1.52 with sigma of 0.02
 C29-C81
 1.52 with sigma of 0.02
3. Rigid bond restraints
 C67, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C27, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C58
\\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66
\\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74
\\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82
\\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90
\\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98
\\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105
\\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112
\\sim C114 \\sim C116 \\sim C117 \\sim C57 \\sim C113 \\sim C115: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(C57) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O51) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C112) \\sim Ueq, Uanis(C109) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C111) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C108) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C115) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(C111) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C95) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C108) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C109) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 C57(H57A,H57B,H57C)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C27(H27A,H27B), C34(H34A,H34B), C38(H38A,H38B), C42(H42A,
 H42B), C67(H67A,H67B), C74(H74A,H74B), C75(H75A,H75B), C77(H77A,H77B),
 C78(H78A,H78B), C81(H81A,H81B), C85(H85A,H85B), C90(H90A,H90B), C109(H10P,
 H10Q), C115(H11G,H11H)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C10(H10), C13(H13), C17(H17), C18(H18), C19(H19),
 C21(H21), C22(H22), C25(H25), C30(H30), C31(H31), C33(H33), C36(H36), C37(H37),
  C39(H39), C43(H43), C46(H46), C49(H49), C50(H50), C52(H52), C56(H56),
 C58(H58), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C69(H69), C73(H73),
  C79(H79), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C91(H91),
 C93(H93), C96(H96), C99(H99), C100(H100), C102(H102), C104(H104), C110(H110),
 C114(H114), C116(H116), C117(H117)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C54(H54A,H54B,
 H54C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C101(H10A,H10B,H10C), C103(H10D,H10E,H10F), C105(H10G,H10H,H10I), C107(H10J,
 H10K,H10L), C108(H10M,H10N,H10O), C111(H11A,H11B,H11C), C112(H11D,H11E,H11F)
;
_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
Sn1 Sn 0.71726(4) 0.40469(2) 0.28768(2) 0.03757(17) Uani 1 1 d . . . . .
Sn2 Sn 0.69113(4) 0.52145(2) 0.30761(2) 0.03940(17) Uani 1 1 d . . . . .
Sn4 Sn 0.39743(4) 0.38736(3) 0.34931(3) 0.04356(19) Uani 1 1 d . . . . .
Sn5 Sn 0.92133(4) 0.67035(2) 0.32321(3) 0.04478(19) Uani 1 1 d . . . . .
Sn6 Sn 1.01096(4) 0.55847(3) 0.33200(3) 0.04210(18) Uani 1 1 d . . . . .
Sn7 Sn 0.47885(5) 0.28105(3) 0.38931(3) 0.0543(2) Uani 1 1 d . . . . .
Ti1 Ti 0.84859(9) 0.56184(6) 0.30380(6) 0.0308(4) Uani 1 1 d . . . . .
Ti2 Ti 0.57505(10) 0.35808(6) 0.23912(6) 0.0333(4) Uani 1 1 d . . . . .
Ti3 Ti 0.84149(10) 0.45035(6) 0.42038(6) 0.0363(4) Uani 1 1 d . . . . .
Ti4 Ti 0.60595(10) 0.52142(6) 0.40390(6) 0.0339(4) Uani 1 1 d . . . . .
Ti5 Ti 0.86459(10) 0.43239(6) 0.21632(6) 0.0364(4) Uani 1 1 d . . . . .
Ti6 Ti 0.67760(10) 0.41945(6) 0.43477(6) 0.0356(4) Uani 1 1 d . . . . .
Ti7 Ti 0.55451(10) 0.37430(6) 0.33978(6) 0.0337(4) Uani 1 1 d . . . . .
Ti8 Ti 0.62492(10) 0.48716(6) 0.14482(6) 0.0311(4) Uani 1 1 d . . . . .
Ti9 Ti 0.77720(10) 0.55800(6) 0.40753(6) 0.0329(4) Uani 1 1 d . . . . .
Ti10 Ti 0.91590(10) 0.45467(6) 0.32982(6) 0.0352(4) Uani 1 1 d . . . . .
Ti11 Ti 0.69617(10) 0.38078(6) 0.16914(6) 0.0334(4) Uani 1 1 d . . . . .
Ti12 Ti 0.77801(10) 0.53400(6) 0.20341(6) 0.0317(4) Uani 1 1 d . . . . .
Ti13 Ti 0.48894(10) 0.48136(6) 0.31532(6) 0.0330(4) Uani 1 1 d . . . . .
Ti14 Ti 0.48871(10) 0.45666(6) 0.20429(6) 0.0332(4) Uani 1 1 d . . . . .
Cl1 Cl 0.62717(15) 0.58855(9) 0.27505(9) 0.0441(6) Uani 1 1 d . . . . .
Cl4 Cl 0.77270(15) 0.33490(9) 0.31750(10) 0.0460(6) Uani 1 1 d . . . . .
Cl5 Cl 0.3504(2) 0.30212(14) 0.38736(18) 0.0885(14) Uani 1 1 d . . . . .
Cl6 Cl 0.9388(2) 0.67646(11) 0.24470(11) 0.0623(9) Uani 1 1 d . . . . .
Cl8 Cl 1.05298(19) 0.66503(12) 0.35374(13) 0.0695(10) Uani 1 1 d . . . . .
Cl9 Cl 0.4473(2) 0.24487(10) 0.31464(11) 0.0641(9) Uani 1 1 d . . . . .
O1 O 0.5145(4) 0.4800(2) 0.2602(2) 0.0331(15) Uani 1 1 d . . . . .
O2 O 0.8649(4) 0.4329(2) 0.2762(2) 0.0334(15) Uani 1 1 d . . . . .
O3 O 0.8893(4) 0.3890(2) 0.4161(3) 0.0419(18) Uani 1 1 d . . . . .
O4 O 0.3910(4) 0.4404(2) 0.2205(3) 0.0425(18) Uani 1 1 d . . . . .
O5 O 0.7771(4) 0.5308(2) 0.2652(2) 0.0358(15) Uani 1 1 d . . . . .
O6 O 0.3784(4) 0.3543(2) 0.2836(3) 0.0453(19) Uani 1 1 d . . . . .
O7 O 0.7799(4) 0.4005(2) 0.1968(2) 0.0354(16) Uani 1 1 d . . . . .
O8 O 0.8007(4) 0.6201(2) 0.2760(2) 0.0323(15) Uani 1 1 d . . . . .
O9 O 0.6862(3) 0.5423(2) 0.3829(2) 0.0313(14) Uani 1 1 d . . . . .
O10 O 0.7396(4) 0.4215(3) 0.4980(2) 0.0445(19) Uani 1 1 d . . . . .
O11 O 0.6897(4) 0.5132(2) 0.1889(2) 0.0325(15) Uani 1 1 d . . . . .
O12 O 0.6559(4) 0.4305(2) 0.1423(2) 0.0339(15) Uani 1 1 d . . . . .
O14 O 0.6866(4) 0.5069(2) 0.0973(2) 0.0348(15) Uani 1 1 d . . . . .
O15 O 0.6087(4) 0.3441(2) 0.1356(3) 0.0420(18) Uani 1 1 d . . . . .
O16 O 0.8836(4) 0.5637(2) 0.2378(2) 0.0330(15) Uani 1 1 d . . . . .
O17 O 0.7530(4) 0.4261(2) 0.4087(2) 0.0381(16) Uani 1 1 d . . . . .
O18 O 0.9254(4) 0.6024(2) 0.3269(2) 0.0381(16) Uani 1 1 d . . . . .
O19 O 0.6327(4) 0.5668(2) 0.4578(2) 0.0417(18) Uani 1 1 d . . . . .
O20 O 0.5745(4) 0.4913(2) 0.3519(2) 0.0356(15) Uani 1 1 d . . . . .
O21 O 0.7764(4) 0.5473(2) 0.1354(2) 0.0386(16) Uani 1 1 d . . . . .
O22 O 0.9397(4) 0.3928(3) 0.3554(3) 0.0478(19) Uani 1 1 d . . . . .
O23 O 0.7973(4) 0.5570(2) 0.3481(2) 0.0338(15) Uani 1 1 d . . . . .
O24 O 0.8467(4) 0.4581(2) 0.3607(2) 0.0376(16) Uani 1 1 d . . . . .
O25 O 0.9713(4) 0.4496(3) 0.2280(3) 0.0481(19) Uani 1 1 d . . . . .
O26 O 0.7560(4) 0.5997(2) 0.2048(2) 0.0366(16) Uani 1 1 d . . . . .
O27 O 0.8504(4) 0.4307(3) 0.4880(2) 0.048(2) Uani 1 1 d . . . . .
O28 O 0.7496(4) 0.5765(2) 0.4657(2) 0.0388(17) Uani 1 1 d . . . . .
O29 O 0.6091(4) 0.3866(2) 0.2938(2) 0.0325(15) Uani 1 1 d . . . . .
O30 O 0.9490(4) 0.4667(3) 0.4458(2) 0.0418(18) Uani 1 1 d . . . . .
O31 O 0.8202(4) 0.5093(2) 0.4309(2) 0.0403(17) Uani 1 1 d . . . . .
O32 O 0.4844(4) 0.4201(2) 0.3260(2) 0.0322(15) Uani 1 1 d . . . . .
O33 O 0.4700(4) 0.5477(2) 0.3133(2) 0.0393(17) Uani 1 1 d . . . . .
O34 O 0.5164(4) 0.3987(2) 0.2079(2) 0.0370(16) Uani 1 1 d . . . . .
O35 O 0.5161(4) 0.5115(2) 0.4304(3) 0.0442(19) Uani 1 1 d . . . . .
O36 O 0.5554(4) 0.4786(2) 0.1767(2) 0.0350(15) Uani 1 1 d . . . . .
O37 O 0.6078(4) 0.2988(2) 0.2720(2) 0.0413(17) Uani 1 1 d . . . . .
O38 O 0.9959(4) 0.4718(3) 0.3845(3) 0.0455(19) Uani 1 1 d . . . . .
O39 O 0.5967(4) 0.3113(2) 0.3427(3) 0.0417(17) Uani 1 1 d . . . . .
O40 O 0.6625(4) 0.3730(2) 0.2236(2) 0.0339(15) Uani 1 1 d . . . . .
O41 O 0.4893(4) 0.3445(2) 0.2738(2) 0.0389(16) Uani 1 1 d . . . . .
O42 O 0.3815(4) 0.4772(3) 0.2833(2) 0.0404(17) Uani 1 1 d . . . . .
O43 O 0.4848(4) 0.3458(2) 0.3682(2) 0.0443(19) Uani 1 1 d . . . . .
O44 O 0.4367(4) 0.4855(3) 0.3719(3) 0.0423(18) Uani 1 1 d . . . . .
O45 O 1.0019(4) 0.5622(3) 0.2593(3) 0.0446(18) Uani 1 1 d . . . . .
O46 O 0.6141(4) 0.3978(2) 0.3848(2) 0.0392(17) Uani 1 1 d . . . . .
O47 O 0.8347(4) 0.4860(2) 0.1970(2) 0.0373(16) Uani 1 1 d . . . . .
O48 O 0.9177(4) 0.5168(2) 0.3172(2) 0.0338(15) Uani 1 1 d . . . . .
O49 O 1.0076(4) 0.4499(3) 0.3026(3) 0.050(2) Uani 1 1 d . . . . .
O50 O 0.5464(4) 0.5752(3) 0.3736(3) 0.0414(17) Uani 1 1 d . . . . .
O52 O 0.5525(4) 0.3145(2) 0.1870(2) 0.0394(17) Uani 1 1 d . . . . .
O53 O 0.6448(4) 0.4752(3) 0.4391(2) 0.0396(17) Uani 1 1 d . . . . .
N1 N 0.5420(5) 0.4786(3) 0.0835(3) 0.0348(19) Uani 1 1 d . . . . .
N2 N 0.4259(5) 0.5164(3) 0.1786(3) 0.041(2) Uani 1 1 d . . . . .
N3 N 0.5759(5) 0.5542(3) 0.1275(3) 0.0327(18) Uani 1 1 d . . . . .
N4 N 0.7477(5) 0.6297(3) 0.3934(3) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.8940(6) 0.4193(3) 0.1491(4) 0.050(2) Uani 1 1 d . . . . .
N6 N 0.4161(5) 0.4377(3) 0.1385(3) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.9115(5) 0.3639(3) 0.2191(4) 0.050(3) Uani 1 1 d . . . . .
N8 N 0.6033(5) 0.3911(3) 0.4752(3) 0.042(2) Uani 1 1 d . . . . .
N9 N 0.7326(5) 0.3645(3) 0.1052(3) 0.0371(19) Uani 1 1 d . . . . .
N10 N 0.8724(5) 0.5984(3) 0.4316(3) 0.0368(19) Uani 1 1 d . . . . .
N11 N 0.7383(5) 0.3100(3) 0.1751(3) 0.0366(19) Uani 1 1 d . . . . .
N12 N 0.7034(5) 0.3465(3) 0.4453(3) 0.040(2) Uani 1 1 d . . . . .
C1 C 0.9998(6) 0.4727(4) 0.4260(4) 0.049(2) Uani 1 1 d . U . . .
C2 C 0.4961(7) 0.6306(4) 0.1061(4) 0.0476(17) Uani 1 1 d . U . . .
H2 H 0.469687 0.657122 0.099166 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4108(7) 0.3981(4) 0.1200(4) 0.0456(18) Uani 1 1 d . U . . .
H3 H 0.446014 0.376759 0.131188 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9280(7) 0.3490(5) 0.1794(5) 0.0593(17) Uani 1 1 d . U . . .
C5 C 0.5618(7) 0.3246(4) 0.5068(4) 0.0465(18) Uani 1 1 d . U . . .
C6 C 0.7834(7) 0.2229(4) 0.1717(5) 0.0570(19) Uani 1 1 d . U . . .
H6 H 0.797786 0.192894 0.170946 0.068 Uiso 1 1 calc R U . . .
C7 C 0.9191(7) 0.3787(5) 0.1425(5) 0.0580(17) Uani 1 1 d . U . . .
C8 C 0.7566(7) 0.3236(4) 0.1006(4) 0.0490(15) Uani 1 1 d . U . . .
C9 C 0.6660(7) 0.2779(4) 0.4719(4) 0.0452(18) Uani 1 1 d . U . . .
C10 C 0.3370(7) 0.5868(4) 0.1479(4) 0.0528(17) Uani 1 1 d . U . . .
H10 H 0.306081 0.610842 0.137934 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7831(7) 0.2500(4) 0.1351(4) 0.0517(17) Uani 1 1 d . U . . .
C12 C 0.6901(7) 0.5830(4) 0.4775(4) 0.050(2) Uani 1 1 d . U . . .
C13 C 0.9938(7) 0.6087(4) 0.4707(4) 0.053(2) Uani 1 1 d . U . . .
H13 H 1.037296 0.595946 0.485313 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4987(11) 0.2462(6) 0.1310(6) 0.087(4) Uani 1 1 d . U . . .
H14A H 0.453861 0.259307 0.135028 0.131 Uiso 1 1 calc R U . . .
H14B H 0.524189 0.234686 0.159968 0.131 Uiso 1 1 calc R U . . .
H14C H 0.489173 0.222109 0.108942 0.131 Uiso 1 1 calc R U . . .
C15 C 0.7420(6) 0.5291(4) 0.1004(4) 0.043(2) Uani 1 1 d . U . . .
C16 C 0.9463(7) 0.5641(4) 0.2296(4) 0.048(2) Uani 1 1 d . U . . .
C17 C 0.8040(7) 0.2648(4) 0.0599(4) 0.0530(17) Uani 1 1 d . U . . .
H17 H 0.819492 0.254688 0.033633 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9853(7) 0.6533(4) 0.4686(4) 0.054(2) Uani 1 1 d . U . . .
H18 H 1.023976 0.671915 0.480990 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7600(7) 0.2796(4) 0.4306(4) 0.0465(19) Uani 1 1 d . U . . .
H19 H 0.794974 0.265325 0.417555 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5175(7) 0.5544(4) 0.0939(4) 0.0442(15) Uani 1 1 d . U . . .
C21 C 0.3986(7) 0.5505(4) 0.0249(4) 0.0458(16) Uani 1 1 d . U . . .
H21 H 0.358542 0.549664 0.000882 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9093(8) 0.7191(4) 0.4454(4) 0.0545(19) Uani 1 1 d . U . . .
H22 H 0.946418 0.738890 0.457716 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3951(7) 0.3194(5) 0.2168(4) 0.054(3) Uani 1 1 d . U . . .
H23A H 0.406292 0.287501 0.219708 0.065 Uiso 1 1 calc R U . . .
H23B H 0.420794 0.331679 0.194200 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8664(7) 0.6428(4) 0.4307(4) 0.0478(17) Uani 1 1 d . U . . .
C25 C 0.4153(7) 0.5884(4) 0.0465(4) 0.0471(16) Uani 1 1 d . U . . .
H25 H 0.386170 0.613602 0.038261 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3163(9) 0.3241(6) 0.1980(6) 0.084(4) Uani 1 1 d . U . . .
H26A H 0.302905 0.304984 0.171449 0.126 Uiso 1 1 calc R U . . .
H26B H 0.305467 0.354903 0.189252 0.126 Uiso 1 1 calc R U . . .
H26C H 0.289800 0.315395 0.221162 0.126 Uiso 1 1 calc R U . . .
C27 C 0.7359(7) 0.6734(4) 0.2260(4) 0.050(3) Uani 1 1 d . U . . .
H27A H 0.768933 0.690244 0.211145 0.060 Uiso 1 1 calc R U . . .
H27B H 0.690986 0.670328 0.203742 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5698(7) 0.3158(4) 0.1482(4) 0.047(2) Uani 1 1 d . U . . .
C29 C 1.0216(9) 0.3164(7) 0.3940(9) 0.113(5) Uani 1 1 d D U . . .
H29A H 1.029819 0.322087 0.363485 0.169 Uiso 1 1 calc R U . . .
H29B H 1.032574 0.285419 0.402033 0.169 Uiso 1 1 calc R U . . .
H29C H 1.052072 0.335681 0.415622 0.169 Uiso 1 1 calc R U . . .
C30 C 0.3554(7) 0.3859(4) 0.0843(4) 0.0500(19) Uani 1 1 d . U . . .
H30 H 0.352995 0.356771 0.072486 0.060 Uiso 1 1 calc R U . . .
C31 C 0.5555(7) 0.4137(4) 0.4919(4) 0.0499(19) Uani 1 1 d . U . . .
H31 H 0.553720 0.444833 0.487648 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7808(7) 0.3095(4) 0.0614(4) 0.0492(17) Uani 1 1 d . U . . .
C33 C 0.7531(7) 0.3819(4) 0.0317(4) 0.0503(19) Uani 1 1 d . U . . .
H33 H 0.750960 0.402923 0.008099 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7715(7) 0.5329(5) 0.0572(4) 0.054(2) Uani 1 1 d . U . . .
H34A H 0.781975 0.502707 0.047702 0.064 Uiso 1 1 calc R U . . .
H34B H 0.733927 0.545177 0.033204 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6594(6) 0.3232(4) 0.4672(4) 0.0424(16) Uani 1 1 d . U . . .
C36 C 0.7514(6) 0.3251(4) 0.4278(4) 0.0439(19) Uani 1 1 d . U . . .
H36 H 0.781297 0.341646 0.412470 0.053 Uiso 1 1 calc R U . . .
C37 C 0.8048(7) 0.2363(4) 0.0947(4) 0.0522(18) Uani 1 1 d . U . . .
H37 H 0.819971 0.206746 0.092095 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4060(7) 0.4852(5) 0.4437(5) 0.058(2) Uani 1 1 d . U . . .
H38A H 0.400810 0.452750 0.445631 0.070 Uiso 1 1 calc R U . . .
H38B H 0.426342 0.496162 0.474402 0.070 Uiso 1 1 calc R U . . .
C39 C 0.5111(7) 0.3508(4) 0.5221(4) 0.0489(19) Uani 1 1 d . U . . .
H39 H 0.478369 0.337100 0.537561 0.059 Uiso 1 1 calc R U . . .
C40 C 0.7660(6) 0.6280(4) 0.2367(4) 0.040(2) Uani 1 1 d . U . . .
C41 C 0.3729(7) 0.5108(4) 0.1426(4) 0.0479(15) Uani 1 1 d . U . . .
C42 C 1.0714(7) 0.4836(6) 0.4531(5) 0.066(3) Uani 1 1 d . U . . .
H42A H 1.072588 0.515902 0.458354 0.079 Uiso 1 1 calc R U . . .
H42B H 1.075105 0.469325 0.483017 0.079 Uiso 1 1 calc R U . . .
C43 C 0.3916(7) 0.5920(4) 0.1823(4) 0.0516(19) Uani 1 1 d . U . . .
H43 H 0.400450 0.620083 0.196292 0.062 Uiso 1 1 calc R U . . .
C44 C 0.4568(7) 0.4950(4) 0.4133(4) 0.048(2) Uani 1 1 d . U . . .
C45 C 0.3553(7) 0.4553(4) 0.2476(4) 0.050(2) Uani 1 1 d . U . . .
C46 C 0.8460(7) 0.7354(4) 0.4252(4) 0.0553(19) Uani 1 1 d . U . . .
H46 H 0.839532 0.766453 0.422635 0.066 Uiso 1 1 calc R U . . .
C47 C 0.9214(7) 0.6722(4) 0.4487(4) 0.0502(18) Uani 1 1 d . U . . .
C48 C 0.7587(7) 0.2936(4) 0.1375(4) 0.0500(16) Uani 1 1 d . U . . .
C49 C 0.5076(7) 0.3946(4) 0.5154(4) 0.0495(19) Uani 1 1 d . U . . .
H49 H 0.473705 0.412144 0.526374 0.059 Uiso 1 1 calc R U . . .
C50 C 0.9559(8) 0.2777(5) 0.2112(5) 0.0654(19) Uani 1 1 d . U . . .
H50 H 0.969394 0.247761 0.208644 0.078 Uiso 1 1 calc R U . . .
C51 C 0.4379(6) 0.5117(4) 0.0361(4) 0.0442(16) Uani 1 1 d . U . . .
C52 C 0.5253(6) 0.4404(4) 0.0622(4) 0.0409(18) Uani 1 1 d . U . . .
H52 H 0.555114 0.415694 0.071203 0.049 Uiso 1 1 calc R U . . .
C53 C 0.8066(7) 0.4199(4) 0.5114(4) 0.051(3) Uani 1 1 d . U . . .
C54 C 0.7222(10) 0.6989(6) 0.2632(6) 0.081(4) Uani 1 1 d . U . . .
H54A H 0.701723 0.727461 0.252131 0.122 Uiso 1 1 calc R U . . .
H54B H 0.766588 0.703890 0.284799 0.122 Uiso 1 1 calc R U . . .
H54C H 0.689050 0.682994 0.278151 0.122 Uiso 1 1 calc R U . . .
C55 C 0.4234(7) 0.3409(4) 0.2611(4) 0.050(2) Uani 1 1 d . U . . .
C56 C 0.7307(7) 0.3935(4) 0.0715(4) 0.0487(18) Uani 1 1 d . U . . .
H56 H 0.713666 0.422583 0.074674 0.058 Uiso 1 1 calc R U . . .
C58 C 0.5701(7) 0.2776(4) 0.5125(4) 0.0472(18) Uani 1 1 d . U . . .
H58 H 0.539723 0.262115 0.528300 0.057 Uiso 1 1 calc R U . . .
C59 C 1.0164(7) 0.4522(5) 0.2635(5) 0.056(3) Uani 1 1 d . U . . .
C60 C 0.4760(7) 0.5922(4) 0.0820(4) 0.0459(16) Uani 1 1 d . U . . .
C61 C 0.8887(7) 0.4480(5) 0.1167(5) 0.0542(18) Uani 1 1 d . U . . .
H61 H 0.871981 0.476877 0.121163 0.065 Uiso 1 1 calc R U . . .
C62 C 0.9189(7) 0.3369(5) 0.2538(5) 0.060(2) Uani 1 1 d . U . . .
H62 H 0.909023 0.347803 0.281375 0.072 Uiso 1 1 calc R U . . .
C63 C 0.7883(7) 0.7066(4) 0.4075(4) 0.0518(19) Uani 1 1 d . U . . .
C64 C 0.7373(7) 0.2828(4) 0.2088(4) 0.0498(19) Uani 1 1 d . U . . .
H64 H 0.718727 0.292899 0.233846 0.060 Uiso 1 1 calc R U . . .
C65 C 0.9070(7) 0.4375(5) 0.0751(5) 0.060(2) Uani 1 1 d . U . . .
H65 H 0.904009 0.459147 0.051944 0.072 Uiso 1 1 calc R U . . .
C66 C 0.7185(7) 0.7212(4) 0.3864(4) 0.0545(19) Uani 1 1 d . U . . .
H66 H 0.707911 0.751857 0.384085 0.065 Uiso 1 1 calc R U . . .
C67 C 0.4723(8) 0.6257(4) 0.3248(5) 0.061(3) Uani 1 1 d . U . . .
H67A H 0.509728 0.647466 0.336414 0.073 Uiso 1 1 calc R U . . .
H67B H 0.462075 0.627517 0.291380 0.073 Uiso 1 1 calc R U . . .
C68 C 0.4981(6) 0.5137(4) 0.0705(4) 0.0420(15) Uani 1 1 d . U . . .
C69 C 0.6675(8) 0.6908(4) 0.3697(5) 0.056(2) Uani 1 1 d . U . . .
H69 H 0.621594 0.699851 0.354861 0.067 Uiso 1 1 calc R U . . .
C70 C 0.3666(7) 0.4686(4) 0.1214(4) 0.0482(15) Uani 1 1 d . U . . .
C71 C 0.3256(7) 0.5448(4) 0.1262(4) 0.0517(17) Uani 1 1 d . U . . .
C72 C 0.4991(7) 0.5789(4) 0.3393(4) 0.048(2) Uani 1 1 d . U . . .
C73 C 0.6181(7) 0.2553(4) 0.4966(4) 0.0480(18) Uani 1 1 d . U . . .
H73 H 0.621897 0.224258 0.501064 0.058 Uiso 1 1 calc R U . . .
C74 C 0.2767(7) 0.4476(5) 0.2382(5) 0.061(3) Uani 1 1 d . U . . .
H74A H 0.254714 0.468585 0.256536 0.073 Uiso 1 1 calc R U . . .
H74B H 0.267252 0.417331 0.247867 0.073 Uiso 1 1 calc R U . . .
C75 C 0.6922(8) 0.6128(5) 0.5178(5) 0.059(3) Uani 1 1 d . U . . .
H75A H 0.644519 0.625522 0.516120 0.071 Uiso 1 1 calc R U . . .
H75B H 0.702972 0.594499 0.545501 0.071 Uiso 1 1 calc R U . . .
C76 C 0.6141(7) 0.2872(3) 0.3123(4) 0.041(2) Uani 1 1 d . U . . .
C77 C 0.8336(8) 0.4028(5) 0.5582(4) 0.065(3) Uani 1 1 d . U . . .
H77A H 0.859698 0.374998 0.555694 0.078 Uiso 1 1 calc R U . . .
H77B H 0.868100 0.424408 0.574329 0.078 Uiso 1 1 calc R U . . .
C78 C 0.6443(7) 0.2426(4) 0.3253(4) 0.049(2) Uani 1 1 d . U . . .
H78A H 0.695331 0.246093 0.338218 0.059 Uiso 1 1 calc R U . . .
H78B H 0.621594 0.230758 0.349515 0.059 Uiso 1 1 calc R U . . .
C79 C 0.2595(7) 0.4940(5) 0.0716(4) 0.0534(18) Uani 1 1 d . U . . .
H79 H 0.219206 0.488396 0.048600 0.064 Uiso 1 1 calc R U . . .
C80 C 0.9226(7) 0.3720(4) 0.3889(5) 0.054(3) Uani 1 1 d . U . . .
C81 C 0.9468(7) 0.3254(5) 0.3954(6) 0.063(3) Uani 1 1 d D U . . .
H81A H 0.937993 0.315105 0.424950 0.075 Uiso 1 1 calc R U . . .
H81B H 0.917027 0.307186 0.371735 0.075 Uiso 1 1 calc R U . . .
C82 C 0.3094(7) 0.4589(4) 0.0857(4) 0.0515(17) Uani 1 1 d . U . . .
C83 C 0.7625(7) 0.2396(4) 0.2093(5) 0.055(2) Uani 1 1 d . U . . .
H83 H 0.765206 0.221775 0.235517 0.066 Uiso 1 1 calc R U . . .
C84 C 0.7780(7) 0.3405(4) 0.0269(4) 0.0518(17) Uani 1 1 d . U . . .
H84 H 0.793624 0.332716 0.000012 0.062 Uiso 1 1 calc R U . . .
C85 C 0.5410(9) 0.2795(5) 0.1148(5) 0.064(3) Uani 1 1 d . U . . .
H85A H 0.512077 0.293486 0.087611 0.076 Uiso 1 1 calc R U . . .
H85B H 0.581361 0.264732 0.105187 0.076 Uiso 1 1 calc R U . . .
C86 C 0.2681(7) 0.5341(5) 0.0899(4) 0.0536(17) Uani 1 1 d . U . . .
H86 H 0.234934 0.556533 0.078461 0.064 Uiso 1 1 calc R U . . .
C87 C 0.9288(8) 0.3965(5) 0.0687(5) 0.0646(18) Uani 1 1 d . U . . .
H87 H 0.938585 0.388688 0.040027 0.078 Uiso 1 1 calc R U . . .
C88 C 0.7162(7) 0.2555(4) 0.4530(4) 0.0484(19) Uani 1 1 d . U . . .
H88 H 0.720399 0.224244 0.455442 0.058 Uiso 1 1 calc R U . . .
C89 C 0.9374(8) 0.3650(5) 0.1027(5) 0.0605(17) Uani 1 1 d . U . . .
C90 C 1.0940(8) 0.4600(6) 0.2585(5) 0.070(3) Uani 1 1 d . U . . .
H90A H 1.097189 0.487991 0.241979 0.084 Uiso 1 1 calc R U . . .
H90B H 1.109388 0.435613 0.240890 0.084 Uiso 1 1 calc R U . . .
C91 C 0.3056(7) 0.4162(4) 0.0671(4) 0.0512(18) Uani 1 1 d . U . . .
H91 H 0.268451 0.408644 0.042616 0.061 Uiso 1 1 calc R U . . .
C92 C 0.7984(7) 0.6602(4) 0.4097(4) 0.0483(17) Uani 1 1 d . U . . .
C93 C 0.9410(8) 0.2921(5) 0.2522(6) 0.064(2) Uani 1 1 d . U . . .
H93 H 0.945294 0.273046 0.277676 0.077 Uiso 1 1 calc R U . . .
C94 C 0.9521(8) 0.3047(5) 0.1746(5) 0.0613(18) Uani 1 1 d . U . . .
C95 C 0.3370(8) 0.5044(6) 0.4293(6) 0.078(4) Uani 1 1 d . U . . .
H95A H 0.314029 0.491212 0.400495 0.117 Uiso 1 1 calc R U . . .
H95B H 0.341620 0.536355 0.425540 0.117 Uiso 1 1 calc R U . . .
H95C H 0.308405 0.498655 0.452194 0.117 Uiso 1 1 calc R U . . .
C96 C 0.9361(7) 0.5818(4) 0.4507(4) 0.049(2) Uani 1 1 d . U . . .
H96 H 0.942621 0.550645 0.450783 0.059 Uiso 1 1 calc R U . . .
C97 C 0.7805(9) 0.3938(6) 0.5870(5) 0.075(4) Uani 1 1 d . U . . .
H97A H 0.742752 0.375011 0.570303 0.112 Uiso 1 1 calc R U . . .
H97B H 0.760253 0.421759 0.594777 0.112 Uiso 1 1 calc R U . . .
H97C H 0.803451 0.378638 0.614712 0.112 Uiso 1 1 calc R U . . .
C98 C 0.8352(8) 0.5600(5) 0.0594(5) 0.064(3) Uani 1 1 d . U . . .
H98A H 0.852030 0.557251 0.030880 0.096 Uiso 1 1 calc R U . . .
H98B H 0.872081 0.549714 0.084390 0.096 Uiso 1 1 calc R U . . .
H98C H 0.824070 0.590950 0.064302 0.096 Uiso 1 1 calc R U . . .
C99 C 0.9599(8) 0.3210(5) 0.0988(5) 0.0637(17) Uani 1 1 d . U . . .
H99 H 0.970415 0.311422 0.070807 0.076 Uiso 1 1 calc R U . . .
C100 C 0.5554(7) 0.6297(4) 0.1404(4) 0.047(2) Uani 1 1 d . U . . .
H100 H 0.570468 0.655634 0.157231 0.056 Uiso 1 1 calc R U . . .
C101 C 1.1319(9) 0.4727(7) 0.4374(6) 0.090(5) Uani 1 1 d . U . . .
H10A H 1.128944 0.485005 0.407019 0.135 Uiso 1 1 calc R U . . .
H10B H 1.136322 0.440519 0.436279 0.135 Uiso 1 1 calc R U . . .
H10C H 1.173238 0.485042 0.457792 0.135 Uiso 1 1 calc R U . . .
C102 C 0.9666(8) 0.2941(5) 0.1312(5) 0.0650(18) Uani 1 1 d . U . . .
H102 H 0.982150 0.264977 0.126459 0.078 Uiso 1 1 calc R U . . .
C103 C 0.6365(10) 0.2098(5) 0.2887(5) 0.072(4) Uani 1 1 d . U . . .
H10D H 0.658418 0.221140 0.264268 0.109 Uiso 1 1 calc R U . . .
H10E H 0.586139 0.204348 0.276969 0.109 Uiso 1 1 calc R U . . .
H10F H 0.659581 0.182194 0.300310 0.109 Uiso 1 1 calc R U . . .
C104 C 0.4671(6) 0.4344(4) 0.0276(4) 0.0443(17) Uani 1 1 d . U . . .
H104 H 0.457237 0.406248 0.013868 0.053 Uiso 1 1 calc R U . . .
C105 C 0.7439(10) 0.6498(6) 0.5227(6) 0.085(4) Uani 1 1 d . U . . .
H10G H 0.733717 0.668599 0.495745 0.127 Uiso 1 1 calc R U . . .
H10H H 0.791864 0.637786 0.526073 0.127 Uiso 1 1 calc R U . . .
H10I H 0.740313 0.667309 0.549452 0.127 Uiso 1 1 calc R U . . .
C106 C 0.6085(6) 0.3480(4) 0.4837(4) 0.0445(16) Uani 1 1 d . U . . .
C107 C 1.1453(10) 0.4626(8) 0.3079(7) 0.100(5) Uani 1 1 d . U . . .
H10J H 1.194317 0.457368 0.304900 0.150 Uiso 1 1 calc R U . . .
H10K H 1.131215 0.440011 0.327693 0.150 Uiso 1 1 calc R U . . .
H10L H 1.141553 0.491910 0.321039 0.150 Uiso 1 1 calc R U . . .
C108 C 0.2420(9) 0.4533(7) 0.1887(6) 0.084(4) Uani 1 1 d . U . . .
H10M H 0.191091 0.448006 0.184867 0.126 Uiso 1 1 calc R U . . .
H10N H 0.262468 0.432097 0.170288 0.126 Uiso 1 1 calc R U . . .
H10O H 0.250161 0.483437 0.178927 0.126 Uiso 1 1 calc R U . . .
C109 C 0.9524(7) 0.5679(5) 0.1800(5) 0.059(3) Uani 1 1 d D U . . .
H10P H 0.908736 0.555885 0.161019 0.071 Uiso 1 1 calc R U . . .
H10Q H 0.955130 0.599634 0.172426 0.071 Uiso 1 1 calc R U . . .
C110 C 0.5923(6) 0.5910(4) 0.1499(4) 0.0424(18) Uani 1 1 d . U . . .
H110 H 0.631976 0.590843 0.174156 0.051 Uiso 1 1 calc R U . . .
C111 C 0.4081(11) 0.6369(7) 0.3418(8) 0.110(5) Uani 1 1 d . U . . .
H11A H 0.366905 0.634778 0.317028 0.165 Uiso 1 1 calc R U . . .
H11B H 0.412093 0.667140 0.353666 0.165 Uiso 1 1 calc R U . . .
H11C H 0.402654 0.616304 0.365898 0.165 Uiso 1 1 calc R U . . .
C112 C 1.0154(11) 0.5443(8) 0.1678(8) 0.114(6) Uani 1 1 d D U . . .
H11D H 1.058989 0.555664 0.186633 0.171 Uiso 1 1 calc R U . . .
H11E H 1.016294 0.549567 0.135869 0.171 Uiso 1 1 calc R U . . .
H11F H 1.011531 0.512542 0.173043 0.171 Uiso 1 1 calc R U . . .
C114 C 0.6852(7) 0.6457(4) 0.3752(4) 0.0484(19) Uani 1 1 d . U . . .
H114 H 0.648663 0.624893 0.364779 0.058 Uiso 1 1 calc R U . . .
C116 C 0.4236(7) 0.4701(4) 0.0135(4) 0.0466(16) Uani 1 1 d . U . . .
H116 H 0.384543 0.466998 -0.011039 0.056 Uiso 1 1 calc R U . . .
C117 C 0.4366(7) 0.5557(4) 0.1981(4) 0.0472(18) Uani 1 1 d . U . . .
H117 H 0.474765 0.559726 0.222913 0.057 Uiso 1 1 calc R U . . .
Sn3 Sn 0.38337(10) 0.29995(4) -0.04087(4) 0.0987(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3575(4) 0.2723(2) 0.0306(2) 0.139(3) Uani 1 1 d . . . . .
Cl3 Cl 0.3299(2) 0.37373(15) -0.04063(14) 0.0846(12) Uani 1 1 d . . . . .
Cl7 Cl 0.5010(3) 0.32810(13) 0.00193(16) 0.0859(13) Uani 1 1 d . . . . .
O13 O 1.0975(9) 0.3874(6) 0.1533(7) 0.139(6) Uani 1 1 d . U . . .
O51 O 1.1436(8) 0.3284(6) 0.1311(6) 0.125(5) Uani 1 1 d . U . . .
C57 C 1.1314(13) 0.3583(8) 0.0430(9) 0.123(6) Uani 1 1 d . U . . .
H57A H 1.178166 0.345342 0.053889 0.185 Uiso 1 1 d R U . . .
H57B H 1.095166 0.335352 0.041609 0.185 Uiso 1 1 d R U . . .
H57C H 1.129236 0.370692 0.012699 0.185 Uiso 1 1 d R U . . .
C113 C 1.1237(11) 0.3674(7) 0.1210(7) 0.088(3) Uani 1 1 d . U . . .
C115 C 1.1179(11) 0.3965(7) 0.0778(7) 0.096(4) Uani 1 1 d . U . . .
H11G H 1.154692 0.419731 0.081462 0.115 Uiso 1 1 calc R U . . .
H11H H 1.070573 0.410112 0.068762 0.115 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
Sn1 Cl4 2.456(3) . ?
Sn1 O29 2.201(7) . ?
Sn1 O40 2.228(6) . ?
Sn2 Cl1 2.476(3) . ?
Sn2 O5 2.304(7) . ?
Sn2 O9 2.377(6) . ?
Sn2 O23 2.422(7) . ?
Sn4 O6 2.186(8) . ?
Sn4 O32 2.181(7) . ?
Sn4 O43 2.092(9) . ?
Sn5 Cl6 2.464(3) . ?
Sn5 Cl8 2.532(4) . ?
Sn5 O18 2.058(7) . ?
Sn6 O18 2.102(8) . ?
Sn6 O45 2.167(8) . ?
Sn6 O48 2.171(7) . ?
Sn7 Cl5 2.549(5) . ?
Sn7 Cl9 2.470(3) . ?
Sn7 O43 2.069(7) . ?
Ti1 O5 1.873(7) . ?
Ti1 O8 2.088(7) . ?
Ti1 O16 2.225(7) . ?
Ti1 O18 1.945(7) . ?
Ti1 O23 1.818(7) . ?
Ti1 O48 1.895(7) . ?
Ti2 O29 1.864(7) . ?
Ti2 O34 1.804(8) . ?
Ti2 O37 2.085(8) . ?
Ti2 O40 1.892(7) . ?
Ti2 O41 2.165(7) . ?
Ti2 O52 2.032(7) . ?
Ti3 O3 2.089(8) . ?
Ti3 O17 1.827(8) . ?
Ti3 O24 1.839(7) . ?
Ti3 O27 2.097(7) . ?
Ti3 O30 2.124(7) . ?
Ti3 O31 1.871(8) . ?
Ti4 O9 1.892(7) . ?
Ti4 O19 2.113(7) . ?
Ti4 O20 1.812(7) . ?
Ti4 O35 2.069(8) . ?
Ti4 O50 2.095(8) . ?
Ti4 O53 1.826(8) . ?
Ti5 O2 1.805(7) . ?
Ti5 O7 1.890(8) . ?
Ti5 O25 2.086(8) . ?
Ti5 O47 1.781(7) . ?
Ti5 N5 2.245(10) . ?
Ti5 N7 2.257(9) . ?
Ti6 O10 2.043(7) . ?
Ti6 O17 1.797(8) . ?
Ti6 O46 1.865(7) . ?
Ti6 O53 1.814(8) . ?
Ti6 N8 2.229(9) . ?
Ti6 N12 2.271(9) . ?
Ti7 O29 1.934(6) . ?
Ti7 O32 1.924(7) . ?
Ti7 O39 2.069(8) . ?
Ti7 O41 2.316(7) . ?
Ti7 O43 1.934(7) . ?
Ti7 O46 1.748(7) . ?
Ti8 O11 1.816(7) . ?
Ti8 O12 1.822(7) . ?
Ti8 O14 2.120(7) . ?
Ti8 O36 1.817(7) . ?
Ti8 N1 2.211(9) . ?
Ti8 N3 2.255(8) . ?
Ti9 O9 1.831(7) . ?
Ti9 O23 1.908(7) . ?
Ti9 O28 2.010(7) . ?
Ti9 O31 1.768(8) . ?
Ti9 N4 2.261(9) . ?
Ti9 N10 2.207(8) . ?
Ti10 O2 1.842(7) . ?
Ti10 O22 2.043(8) . ?
Ti10 O24 1.775(8) . ?
Ti10 O38 2.090(8) . ?
Ti10 O48 1.918(7) . ?
Ti10 O49 2.098(8) . ?
Ti11 O7 1.770(8) . ?
Ti11 O12 1.810(7) . ?
Ti11 O15 2.106(8) . ?
Ti11 O40 1.897(7) . ?
Ti11 N9 2.233(9) . ?
Ti11 N11 2.286(9) . ?
Ti12 O5 1.870(7) . ?
Ti12 O11 1.788(7) . ?
Ti12 O16 2.282(7) . ?
Ti12 O21 2.084(7) . ?
Ti12 O26 2.034(7) . ?
Ti12 O47 1.851(7) . ?
Ti13 O1 1.824(7) . ?
Ti13 O20 1.822(7) . ?
Ti13 O32 1.887(7) . ?
Ti13 O33 2.038(8) . ?
Ti13 O42 2.112(7) . ?
Ti13 O44 2.150(7) . ?
Ti14 O1 1.807(7) . ?
Ti14 O4 2.099(8) . ?
Ti14 O34 1.831(7) . ?
Ti14 O36 1.791(7) . ?
Ti14 N2 2.230(9) . ?
Ti14 N6 2.267(9) . ?
O3 C80 1.246(16) . ?
O4 C45 1.252(14) . ?
O6 C55 1.270(15) . ?
O8 C40 1.263(12) . ?
O10 C53 1.277(15) . ?
O14 C15 1.251(13) . ?
O15 C28 1.245(14) . ?
O16 C16 1.281(14) . ?
O19 C12 1.249(14) . ?
O21 C15 1.257(14) . ?
O22 C80 1.287(15) . ?
O25 C59 1.244(16) . ?
O26 C40 1.275(13) . ?
O27 C53 1.247(14) . ?
O28 C12 1.284(15) . ?
O30 C1 1.259(14) . ?
O33 C72 1.285(13) . ?
O35 C44 1.263(14) . ?
O37 C76 1.248(12) . ?
O38 C1 1.241(15) . ?
O39 C76 1.268(13) . ?
O41 C55 1.259(14) . ?
O42 C45 1.281(14) . ?
O44 C44 1.265(13) . ?
O45 C16 1.258(15) . ?
O49 C59 1.225(16) . ?
O50 C72 1.242(15) . ?
O52 C28 1.279(14) . ?
N1 C52 1.330(13) . ?
N1 C68 1.369(14) . ?
N2 C41 1.348(15) . ?
N2 C117 1.323(15) . ?
N3 C20 1.360(14) . ?
N3 C110 1.306(14) . ?
N4 C92 1.362(14) . ?
N4 C114 1.316(16) . ?
N5 C7 1.348(16) . ?
N5 C61 1.298(17) . ?
N6 C3 1.316(15) . ?
N6 C70 1.364(15) . ?
N7 C4 1.373(17) . ?
N7 C62 1.313(18) . ?
N8 C31 1.327(16) . ?
N8 C106 1.329(15) . ?
N9 C8 1.339(14) . ?
N9 C56 1.337(15) . ?
N10 C24 1.350(15) . ?
N10 C96 1.349(15) . ?
N11 C48 1.366(15) . ?
N11 C64 1.309(15) . ?
N12 C35 1.370(14) . ?
N12 C36 1.323(16) . ?
C1 C42 1.497(17) . ?
C2 H2 0.9500 . ?
C2 C60 1.386(17) . ?
C2 C100 1.384(17) . ?
C3 H3 0.9500 . ?
C3 C30 1.407(16) . ?
C4 C7 1.41(2) . ?
C4 C94 1.435(19) . ?
C5 C39 1.406(18) . ?
C5 C58 1.437(17) . ?
C5 C106 1.430(16) . ?
C6 H6 0.9500 . ?
C6 C11 1.376(19) . ?
C6 C83 1.372(18) . ?
C7 C89 1.382(19) . ?
C8 C32 1.419(17) . ?
C8 C48 1.432(18) . ?
C9 C35 1.379(16) . ?
C9 C73 1.466(16) . ?
C9 C88 1.393(18) . ?
C10 H10 0.9500 . ?
C10 C43 1.334(18) . ?
C10 C71 1.427(18) . ?
C11 C37 1.426(17) . ?
C11 C48 1.406(17) . ?
C12 C75 1.508(16) . ?
C13 H13 0.9500 . ?
C13 C18 1.360(18) . ?
C13 C96 1.415(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C85 1.44(2) . ?
C15 C34 1.527(16) . ?
C16 C109 1.527(17) . ?
C17 H17 0.9500 . ?
C17 C32 1.429(17) . ?
C17 C37 1.356(19) . ?
C18 H18 0.9500 . ?
C18 C47 1.384(19) . ?
C19 H19 0.9500 . ?
C19 C36 1.386(16) . ?
C19 C88 1.389(17) . ?
C20 C60 1.399(16) . ?
C20 C68 1.432(16) . ?
C21 H21 0.9500 . ?
C21 C25 1.327(17) . ?
C21 C51 1.402(17) . ?
C22 H22 0.9500 . ?
C22 C46 1.346(19) . ?
C22 C47 1.440(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C26 1.52(2) . ?
C23 C55 1.489(17) . ?
C24 C47 1.409(16) . ?
C24 C92 1.439(18) . ?
C25 H25 0.9500 . ?
C25 C60 1.428(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C40 1.502(16) . ?
C27 C54 1.43(2) . ?
C28 C85 1.520(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C81 1.478(16) . ?
C30 H30 0.9500 . ?
C30 C91 1.356(18) . ?
C31 H31 0.9500 . ?
C31 C49 1.395(17) . ?
C32 C84 1.393(18) . ?
C33 H33 0.9500 . ?
C33 C56 1.399(17) . ?
C33 C84 1.359(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C98 1.468(19) . ?
C35 C106 1.403(17) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C44 1.497(17) . ?
C38 C95 1.44(2) . ?
C39 H39 0.9500 . ?
C39 C49 1.341(17) . ?
C41 C70 1.423(17) . ?
C41 C71 1.398(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C101 1.38(2) . ?
C43 H43 0.9500 . ?
C43 C117 1.422(17) . ?
C45 C74 1.506(18) . ?
C46 H46 0.9500 . ?
C46 C63 1.431(17) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C93 1.39(2) . ?
C50 C94 1.37(2) . ?
C51 C68 1.397(16) . ?
C51 C116 1.435(17) . ?
C52 H52 0.9500 . ?
C52 C104 1.386(16) . ?
C53 C77 1.500(16) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 H56 0.9500 . ?
C58 H58 0.9500 . ?
C58 C73 1.311(18) . ?
C59 C90 1.552(19) . ?
C61 H61 0.9500 . ?
C61 C65 1.406(18) . ?
C62 H62 0.9500 . ?
C62 C93 1.425(19) . ?
C63 C66 1.442(19) . ?
C63 C92 1.417(17) . ?
C64 H64 0.9500 . ?
C64 C83 1.393(17) . ?
C65 H65 0.9500 . ?
C65 C87 1.336(19) . ?
C66 H66 0.9500 . ?
C66 C69 1.369(18) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C72 1.540(18) . ?
C67 C111 1.47(2) . ?
C69 H69 0.9500 . ?
C69 C114 1.410(18) . ?
C70 C82 1.414(17) . ?
C71 C86 1.434(18) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C108 1.52(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C105 1.486(19) . ?
C76 C78 1.492(16) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C97 1.49(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C103 1.471(19) . ?
C79 H79 0.9500 . ?
C79 C82 1.443(18) . ?
C79 C86 1.328(19) . ?
C80 C81 1.487(18) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C91 1.403(18) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C89 1.39(2) . ?
C88 H88 0.9500 . ?
C89 C99 1.413(19) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C107 1.62(2) . ?
C91 H91 0.9500 . ?
C93 H93 0.9500 . ?
C94 C102 1.43(2) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99 0.9500 . ?
C99 C102 1.26(2) . ?
C100 H100 0.9500 . ?
C100 C110 1.371(16) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H102 0.9500 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H104 0.9500 . ?
C104 C116 1.382(17) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C109 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C109 C112 1.516(16) . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C114 H114 0.9500 . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
Sn3 Cl2 2.454(5) . ?
Sn3 Cl3 2.460(5) . ?
Sn3 Cl7 2.529(6) . ?
O13 C113 1.33(2) . ?
O51 C113 1.26(2) . ?
C57 H57A 0.9797 . ?
C57 H57B 0.9799 . ?
C57 H57C 0.9805 . ?
C57 C115 1.62(3) . ?
C113 C115 1.56(3) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O29 Sn1 Cl4 96.16(19) . . ?
O29 Sn1 O40 70.7(3) . . ?
O40 Sn1 Cl4 92.66(19) . . ?
O5 Sn2 Cl1 92.06(19) . . ?
O5 Sn2 O9 131.8(2) . . ?
O5 Sn2 O23 66.1(2) . . ?
O9 Sn2 Cl1 92.92(18) . . ?
O9 Sn2 O23 65.8(2) . . ?
O23 Sn2 Cl1 98.15(17) . . ?
O32 Sn4 O6 85.3(3) . . ?
O43 Sn4 O6 87.3(3) . . ?
O43 Sn4 O32 74.3(3) . . ?
Cl6 Sn5 Cl8 92.10(13) . . ?
O18 Sn5 Cl6 96.6(2) . . ?
O18 Sn5 Cl8 83.8(2) . . ?
O18 Sn6 O45 89.2(3) . . ?
O18 Sn6 O48 75.2(3) . . ?
O45 Sn6 O48 85.6(3) . . ?
Cl9 Sn7 Cl5 91.47(16) . . ?
O43 Sn7 Cl5 82.5(3) . . ?
O43 Sn7 Cl9 99.0(2) . . ?
O5 Ti1 O8 87.7(3) . . ?
O5 Ti1 O16 76.9(3) . . ?
O5 Ti1 O18 162.7(3) . . ?
O5 Ti1 O48 100.0(3) . . ?
O8 Ti1 O16 78.9(3) . . ?
O18 Ti1 O8 81.7(3) . . ?
O18 Ti1 O16 87.7(3) . . ?
O23 Ti1 O5 88.6(3) . . ?
O23 Ti1 O8 95.7(3) . . ?
O23 Ti1 O16 164.7(3) . . ?
O23 Ti1 O18 105.9(3) . . ?
O23 Ti1 O48 104.3(3) . . ?
O48 Ti1 O8 158.6(3) . . ?
O48 Ti1 O16 83.4(3) . . ?
O48 Ti1 O18 85.6(3) . . ?
O29 Ti2 O37 87.5(3) . . ?
O29 Ti2 O40 86.1(3) . . ?
O29 Ti2 O41 80.1(3) . . ?
O29 Ti2 O52 165.9(3) . . ?
O34 Ti2 O29 102.9(3) . . ?
O34 Ti2 O37 158.9(3) . . ?
O34 Ti2 O40 102.0(3) . . ?
O34 Ti2 O41 85.4(3) . . ?
O34 Ti2 O52 91.2(3) . . ?
O37 Ti2 O41 78.3(3) . . ?
O40 Ti2 O37 97.0(3) . . ?
O40 Ti2 O41 165.6(3) . . ?
O40 Ti2 O52 91.7(3) . . ?
O52 Ti2 O37 78.9(3) . . ?
O52 Ti2 O41 100.6(3) . . ?
O3 Ti3 O27 81.7(3) . . ?
O3 Ti3 O30 79.5(3) . . ?
O17 Ti3 O3 92.2(3) . . ?
O17 Ti3 O24 95.2(3) . . ?
O17 Ti3 O27 88.2(3) . . ?
O17 Ti3 O30 166.5(3) . . ?
O17 Ti3 O31 100.8(3) . . ?
O24 Ti3 O3 86.7(3) . . ?
O24 Ti3 O27 168.1(4) . . ?
O24 Ti3 O30 95.0(3) . . ?
O24 Ti3 O31 95.7(3) . . ?
O27 Ti3 O30 80.1(3) . . ?
O31 Ti3 O3 166.5(3) . . ?
O31 Ti3 O27 94.8(3) . . ?
O31 Ti3 O30 87.0(3) . . ?
O9 Ti4 O19 87.0(3) . . ?
O9 Ti4 O35 168.7(3) . . ?
O9 Ti4 O50 90.6(3) . . ?
O20 Ti4 O9 92.0(3) . . ?
O20 Ti4 O19 169.2(3) . . ?
O20 Ti4 O35 95.7(3) . . ?
O20 Ti4 O50 87.2(3) . . ?
O20 Ti4 O53 98.4(3) . . ?
O35 Ti4 O19 83.9(3) . . ?
O35 Ti4 O50 81.5(3) . . ?
O50 Ti4 O19 82.0(3) . . ?
O53 Ti4 O9 100.4(3) . . ?
O53 Ti4 O19 92.4(3) . . ?
O53 Ti4 O35 86.7(3) . . ?
O53 Ti4 O50 167.4(3) . . ?
O2 Ti5 O7 98.6(3) . . ?
O2 Ti5 O25 91.2(3) . . ?
O2 Ti5 N5 162.4(4) . . ?
O2 Ti5 N7 92.8(4) . . ?
O7 Ti5 O25 160.8(3) . . ?
O7 Ti5 N5 89.1(3) . . ?
O7 Ti5 N7 81.8(3) . . ?
O25 Ti5 N5 77.3(4) . . ?
O25 Ti5 N7 81.3(4) . . ?
O47 Ti5 O2 104.8(3) . . ?
O47 Ti5 O7 99.2(3) . . ?
O47 Ti5 O25 94.2(4) . . ?
O47 Ti5 N5 89.4(4) . . ?
O47 Ti5 N7 161.9(4) . . ?
N5 Ti5 N7 72.5(4) . . ?
O10 Ti6 N8 79.8(3) . . ?
O10 Ti6 N12 80.0(3) . . ?
O17 Ti6 O10 91.7(3) . . ?
O17 Ti6 O46 98.4(3) . . ?
O17 Ti6 O53 104.5(3) . . ?
O17 Ti6 N8 161.2(4) . . ?
O17 Ti6 N12 89.8(3) . . ?
O46 Ti6 O10 159.5(3) . . ?
O46 Ti6 N8 85.2(3) . . ?
O46 Ti6 N12 82.1(3) . . ?
O53 Ti6 O10 93.0(3) . . ?
O53 Ti6 O46 101.6(3) . . ?
O53 Ti6 N8 92.7(4) . . ?
O53 Ti6 N12 164.3(3) . . ?
N8 Ti6 N12 72.3(4) . . ?
O29 Ti7 O39 86.7(3) . . ?
O29 Ti7 O41 75.0(3) . . ?
O32 Ti7 O29 99.5(3) . . ?
O32 Ti7 O39 158.0(3) . . ?
O32 Ti7 O41 81.6(3) . . ?
O32 Ti7 O43 84.0(3) . . ?
O39 Ti7 O41 79.7(3) . . ?
O43 Ti7 O29 158.0(3) . . ?
O43 Ti7 O39 82.6(3) . . ?
O43 Ti7 O41 84.2(3) . . ?
O46 Ti7 O29 96.4(3) . . ?
O46 Ti7 O32 101.7(3) . . ?
O46 Ti7 O39 98.5(3) . . ?
O46 Ti7 O41 171.2(3) . . ?
O46 Ti7 O43 104.2(3) . . ?
O11 Ti8 O12 104.7(3) . . ?
O11 Ti8 O14 88.6(3) . . ?
O11 Ti8 O36 98.6(3) . . ?
O11 Ti8 N1 160.8(3) . . ?
O11 Ti8 N3 88.6(3) . . ?
O12 Ti8 O14 90.2(3) . . ?
O12 Ti8 N1 92.5(3) . . ?
O12 Ti8 N3 164.3(3) . . ?
O14 Ti8 N1 83.0(3) . . ?
O14 Ti8 N3 81.7(3) . . ?
O36 Ti8 O12 99.8(3) . . ?
O36 Ti8 O14 165.7(3) . . ?
O36 Ti8 N1 86.5(3) . . ?
O36 Ti8 N3 86.1(3) . . ?
N1 Ti8 N3 73.2(3) . . ?
O9 Ti9 O23 88.4(3) . . ?
O9 Ti9 O28 91.6(3) . . ?
O9 Ti9 N4 89.3(3) . . ?
O9 Ti9 N10 161.4(3) . . ?
O23 Ti9 O28 164.2(3) . . ?
O23 Ti9 N4 85.9(3) . . ?
O23 Ti9 N10 90.4(3) . . ?
O28 Ti9 N4 78.3(3) . . ?
O28 Ti9 N10 84.6(3) . . ?
O31 Ti9 O9 106.4(3) . . ?
O31 Ti9 O23 101.2(3) . . ?
O31 Ti9 O28 93.9(3) . . ?
O31 Ti9 N4 162.8(3) . . ?
O31 Ti9 N10 92.0(3) . . ?
N10 Ti9 N4 72.1(3) . . ?
O2 Ti10 O22 92.7(3) . . ?
O2 Ti10 O38 164.9(3) . . ?
O2 Ti10 O48 101.7(3) . . ?
O2 Ti10 O49 88.7(3) . . ?
O22 Ti10 O38 81.5(3) . . ?
O22 Ti10 O49 86.6(3) . . ?
O24 Ti10 O2 98.9(3) . . ?
O24 Ti10 O22 89.5(3) . . ?
O24 Ti10 O38 95.0(3) . . ?
O24 Ti10 O48 95.2(3) . . ?
O24 Ti10 O49 171.6(3) . . ?
O38 Ti10 O49 77.1(3) . . ?
O48 Ti10 O22 163.9(3) . . ?
O48 Ti10 O38 82.8(3) . . ?
O48 Ti10 O49 86.6(3) . . ?
O7 Ti11 O12 101.7(3) . . ?
O7 Ti11 O15 167.3(3) . . ?
O7 Ti11 O40 94.0(3) . . ?
O7 Ti11 N9 93.8(3) . . ?
O7 Ti11 N11 90.0(3) . . ?
O12 Ti11 O15 89.5(3) . . ?
O12 Ti11 O40 107.5(3) . . ?
O12 Ti11 N9 88.7(3) . . ?
O12 Ti11 N11 158.3(3) . . ?
O15 Ti11 N9 80.2(3) . . ?
O15 Ti11 N11 77.5(3) . . ?
O40 Ti11 O15 88.4(3) . . ?
O40 Ti11 N9 160.2(3) . . ?
O40 Ti11 N11 89.6(3) . . ?
N9 Ti11 N11 72.2(3) . . ?
O5 Ti12 O16 75.5(3) . . ?
O5 Ti12 O21 171.7(3) . . ?
O5 Ti12 O26 89.2(3) . . ?
O11 Ti12 O5 91.8(3) . . ?
O11 Ti12 O16 166.6(3) . . ?
O11 Ti12 O21 89.9(3) . . ?
O11 Ti12 O26 98.9(3) . . ?
O11 Ti12 O47 104.7(3) . . ?
O21 Ti12 O16 102.1(3) . . ?
O26 Ti12 O16 77.1(3) . . ?
O26 Ti12 O21 82.5(3) . . ?
O47 Ti12 O5 100.7(3) . . ?
O47 Ti12 O16 82.1(3) . . ?
O47 Ti12 O21 86.8(3) . . ?
O47 Ti12 O26 154.0(3) . . ?
O1 Ti13 O32 99.4(3) . . ?
O1 Ti13 O33 94.2(3) . . ?
O1 Ti13 O42 90.0(3) . . ?
O1 Ti13 O44 167.8(3) . . ?
O20 Ti13 O1 100.3(3) . . ?
O20 Ti13 O32 97.2(3) . . ?
O20 Ti13 O33 89.5(3) . . ?
O20 Ti13 O42 168.1(3) . . ?
O20 Ti13 O44 91.2(3) . . ?
O32 Ti13 O33 163.4(3) . . ?
O32 Ti13 O42 86.8(3) . . ?
O32 Ti13 O44 82.9(3) . . ?
O33 Ti13 O42 83.8(3) . . ?
O33 Ti13 O44 81.8(3) . . ?
O42 Ti13 O44 78.1(3) . . ?
O1 Ti14 O4 88.2(3) . . ?
O1 Ti14 O34 107.2(3) . . ?
O1 Ti14 N2 92.2(3) . . ?
O1 Ti14 N6 157.8(3) . . ?
O4 Ti14 N2 79.6(3) . . ?
O4 Ti14 N6 73.5(3) . . ?
O34 Ti14 O4 91.4(3) . . ?
O34 Ti14 N2 158.5(3) . . ?
O34 Ti14 N6 86.1(3) . . ?
O36 Ti14 O1 101.4(3) . . ?
O36 Ti14 O4 163.0(3) . . ?
O36 Ti14 O34 98.9(3) . . ?
O36 Ti14 N2 85.9(3) . . ?
O36 Ti14 N6 93.7(3) . . ?
N2 Ti14 N6 72.6(4) . . ?
Ti14 O1 Ti13 141.7(4) . . ?
Ti5 O2 Ti10 141.1(4) . . ?
C80 O3 Ti3 134.3(8) . . ?
C45 O4 Ti14 134.6(7) . . ?
Ti1 O5 Sn2 103.8(3) . . ?
Ti12 O5 Sn2 135.2(4) . . ?
Ti12 O5 Ti1 116.4(4) . . ?
C55 O6 Sn4 128.4(8) . . ?
Ti11 O7 Ti5 166.5(4) . . ?
C40 O8 Ti1 130.3(7) . . ?
Ti4 O9 Sn2 114.9(3) . . ?
Ti9 O9 Sn2 103.9(3) . . ?
Ti9 O9 Ti4 137.2(4) . . ?
C53 O10 Ti6 131.6(7) . . ?
Ti12 O11 Ti8 144.9(4) . . ?
Ti11 O12 Ti8 151.5(4) . . ?
C15 O14 Ti8 133.3(7) . . ?
C28 O15 Ti11 133.7(8) . . ?
Ti1 O16 Ti12 89.7(3) . . ?
C16 O16 Ti1 129.7(7) . . ?
C16 O16 Ti12 135.0(7) . . ?
Ti6 O17 Ti3 140.1(4) . . ?
Sn5 O18 Sn6 131.0(4) . . ?
Ti1 O18 Sn5 126.3(4) . . ?
Ti1 O18 Sn6 99.2(3) . . ?
C12 O19 Ti4 132.9(8) . . ?
Ti4 O20 Ti13 135.7(4) . . ?
C15 O21 Ti12 130.1(7) . . ?
C80 O22 Ti10 132.2(8) . . ?
Ti1 O23 Sn2 101.2(3) . . ?
Ti1 O23 Ti9 158.5(4) . . ?
Ti9 O23 Sn2 99.9(3) . . ?
Ti10 O24 Ti3 134.2(4) . . ?
C59 O25 Ti5 131.4(8) . . ?
C40 O26 Ti12 132.1(7) . . ?
C53 O27 Ti3 133.6(8) . . ?
C12 O28 Ti9 133.7(7) . . ?
Ti2 O29 Sn1 102.4(3) . . ?
Ti2 O29 Ti7 113.5(3) . . ?
Ti7 O29 Sn1 140.1(4) . . ?
C1 O30 Ti3 131.2(7) . . ?
Ti9 O31 Ti3 146.0(4) . . ?
Ti7 O32 Sn4 99.0(3) . . ?
Ti13 O32 Sn4 124.4(3) . . ?
Ti13 O32 Ti7 133.6(4) . . ?
C72 O33 Ti13 130.7(8) . . ?
Ti2 O34 Ti14 146.0(4) . . ?
C44 O35 Ti4 131.4(7) . . ?
Ti14 O36 Ti8 166.3(4) . . ?
C76 O37 Ti2 131.8(7) . . ?
C1 O38 Ti10 133.7(7) . . ?
C76 O39 Ti7 131.0(7) . . ?
Ti2 O40 Sn1 100.5(3) . . ?
Ti2 O40 Ti11 135.9(4) . . ?
Ti11 O40 Sn1 120.9(3) . . ?
Ti2 O41 Ti7 90.2(3) . . ?
C55 O41 Ti2 133.7(8) . . ?
C55 O41 Ti7 130.0(7) . . ?
C45 O42 Ti13 127.2(8) . . ?
Sn7 O43 Sn4 124.2(4) . . ?
Ti7 O43 Sn4 101.8(3) . . ?
Ti7 O43 Sn7 130.2(5) . . ?
C44 O44 Ti13 134.1(7) . . ?
C16 O45 Sn6 127.7(7) . . ?
Ti7 O46 Ti6 176.3(5) . . ?
Ti5 O47 Ti12 147.2(4) . . ?
Ti1 O48 Sn6 98.4(3) . . ?
Ti1 O48 Ti10 135.1(4) . . ?
Ti10 O48 Sn6 125.1(4) . . ?
C59 O49 Ti10 131.3(9) . . ?
C72 O50 Ti4 133.1(7) . . ?
C28 O52 Ti2 129.3(7) . . ?
Ti6 O53 Ti4 141.3(4) . . ?
C52 N1 Ti8 125.0(7) . . ?
C52 N1 C68 117.3(10) . . ?
C68 N1 Ti8 117.0(7) . . ?
C41 N2 Ti14 116.9(8) . . ?
C117 N2 Ti14 123.2(8) . . ?
C117 N2 C41 119.8(10) . . ?
C20 N3 Ti8 115.2(7) . . ?
C110 N3 Ti8 126.7(7) . . ?
C110 N3 C20 117.5(9) . . ?
C92 N4 Ti9 116.4(8) . . ?
C114 N4 Ti9 127.4(8) . . ?
C114 N4 C92 115.9(10) . . ?
C7 N5 Ti5 117.1(9) . . ?
C61 N5 Ti5 124.5(8) . . ?
C61 N5 C7 118.4(12) . . ?
C3 N6 Ti14 125.8(8) . . ?
C3 N6 C70 118.3(10) . . ?
C70 N6 Ti14 115.0(8) . . ?
C4 N7 Ti5 115.4(9) . . ?
C62 N7 Ti5 125.5(9) . . ?
C62 N7 C4 118.9(11) . . ?
C31 N8 Ti6 125.4(8) . . ?
C31 N8 C106 117.7(10) . . ?
C106 N8 Ti6 116.9(8) . . ?
C8 N9 Ti11 117.9(8) . . ?
C56 N9 Ti11 123.1(7) . . ?
C56 N9 C8 119.0(10) . . ?
C24 N10 Ti9 118.8(8) . . ?
C96 N10 Ti9 124.4(7) . . ?
C96 N10 C24 116.6(9) . . ?
C48 N11 Ti11 115.5(7) . . ?
C64 N11 Ti11 126.3(8) . . ?
C64 N11 C48 117.8(10) . . ?
C35 N12 Ti6 115.4(8) . . ?
C36 N12 Ti6 124.8(7) . . ?
C36 N12 C35 119.3(10) . . ?
O30 C1 C42 119.6(12) . . ?
O38 C1 O30 125.3(11) . . ?
O38 C1 C42 115.0(11) . . ?
C60 C2 H2 120.7 . . ?
C100 C2 H2 120.7 . . ?
C100 C2 C60 118.5(11) . . ?
N6 C3 H3 118.5 . . ?
N6 C3 C30 123.1(12) . . ?
C30 C3 H3 118.5 . . ?
N7 C4 C7 117.7(12) . . ?
N7 C4 C94 121.9(13) . . ?
C7 C4 C94 120.3(13) . . ?
C39 C5 C58 126.0(11) . . ?
C39 C5 C106 115.3(11) . . ?
C106 C5 C58 118.7(12) . . ?
C11 C6 H6 120.4 . . ?
C83 C6 H6 120.4 . . ?
C83 C6 C11 119.2(12) . . ?
N5 C7 C4 117.0(12) . . ?
N5 C7 C89 124.2(14) . . ?
C89 C7 C4 118.8(13) . . ?
N9 C8 C32 122.8(12) . . ?
N9 C8 C48 117.5(10) . . ?
C32 C8 C48 119.6(11) . . ?
C35 C9 C73 117.4(12) . . ?
C35 C9 C88 120.0(11) . . ?
C88 C9 C73 122.6(11) . . ?
C43 C10 H10 120.4 . . ?
C43 C10 C71 119.1(12) . . ?
C71 C10 H10 120.4 . . ?
C6 C11 C37 123.8(12) . . ?
C6 C11 C48 117.8(12) . . ?
C48 C11 C37 118.3(12) . . ?
O19 C12 O28 124.4(10) . . ?
O19 C12 C75 120.0(12) . . ?
O28 C12 C75 115.6(11) . . ?
C18 C13 H13 120.8 . . ?
C18 C13 C96 118.3(12) . . ?
C96 C13 H13 120.8 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C85 C14 H14A 109.5 . . ?
C85 C14 H14B 109.5 . . ?
C85 C14 H14C 109.5 . . ?
O14 C15 O21 126.9(10) . . ?
O14 C15 C34 115.6(10) . . ?
O21 C15 C34 117.4(10) . . ?
O16 C16 C109 116.6(11) . . ?
O45 C16 O16 124.5(10) . . ?
O45 C16 C109 118.9(11) . . ?
C32 C17 H17 118.9 . . ?
C37 C17 H17 118.9 . . ?
C37 C17 C32 122.2(12) . . ?
C13 C18 H18 119.4 . . ?
C13 C18 C47 121.2(11) . . ?
C47 C18 H18 119.4 . . ?
C36 C19 H19 120.8 . . ?
C36 C19 C88 118.3(12) . . ?
C88 C19 H19 120.8 . . ?
N3 C20 C60 122.9(11) . . ?
N3 C20 C68 117.5(10) . . ?
C60 C20 C68 119.6(11) . . ?
C25 C21 H21 118.8 . . ?
C25 C21 C51 122.5(12) . . ?
C51 C21 H21 118.8 . . ?
C46 C22 H22 119.6 . . ?
C46 C22 C47 120.7(12) . . ?
C47 C22 H22 119.6 . . ?
H23A C23 H23B 107.2 . . ?
C26 C23 H23A 108.0 . . ?
C26 C23 H23B 108.0 . . ?
C55 C23 H23A 108.0 . . ?
C55 C23 H23B 108.0 . . ?
C55 C23 C26 117.2(12) . . ?
N10 C24 C47 124.4(12) . . ?
N10 C24 C92 116.1(10) . . ?
C47 C24 C92 119.5(11) . . ?
C21 C25 H25 119.3 . . ?
C21 C25 C60 121.4(12) . . ?
C60 C25 H25 119.3 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 107.3 . . ?
C40 C27 H27A 108.1 . . ?
C40 C27 H27B 108.1 . . ?
C54 C27 H27A 108.1 . . ?
C54 C27 H27B 108.1 . . ?
C54 C27 C40 116.6(12) . . ?
O15 C28 O52 125.5(10) . . ?
O15 C28 C85 117.2(11) . . ?
O52 C28 C85 117.3(11) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C81 C29 H29A 109.5 . . ?
C81 C29 H29B 109.5 . . ?
C81 C29 H29C 109.5 . . ?
C3 C30 H30 120.3 . . ?
C91 C30 C3 119.4(12) . . ?
C91 C30 H30 120.3 . . ?
N8 C31 H31 118.0 . . ?
N8 C31 C49 124.0(12) . . ?
C49 C31 H31 118.0 . . ?
C8 C32 C17 117.9(12) . . ?
C84 C32 C8 116.7(11) . . ?
C84 C32 C17 125.5(11) . . ?
C56 C33 H33 120.1 . . ?
C84 C33 H33 120.1 . . ?
C84 C33 C56 119.9(13) . . ?
C15 C34 H34A 108.1 . . ?
C15 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
C98 C34 C15 116.9(11) . . ?
C98 C34 H34A 108.1 . . ?
C98 C34 H34B 108.1 . . ?
N12 C35 C9 120.4(11) . . ?
N12 C35 C106 116.1(10) . . ?
C9 C35 C106 123.5(10) . . ?
N12 C36 C19 123.1(11) . . ?
N12 C36 H36 118.5 . . ?
C19 C36 H36 118.5 . . ?
C11 C37 H37 119.4 . . ?
C17 C37 C11 121.1(12) . . ?
C17 C37 H37 119.4 . . ?
H38A C38 H38B 107.6 . . ?
C44 C38 H38A 108.6 . . ?
C44 C38 H38B 108.6 . . ?
C95 C38 H38A 108.6 . . ?
C95 C38 H38B 108.6 . . ?
C95 C38 C44 114.5(13) . . ?
C5 C39 H39 119.1 . . ?
C49 C39 C5 121.7(11) . . ?
C49 C39 H39 119.1 . . ?
O8 C40 O26 123.7(10) . . ?
O8 C40 C27 119.1(10) . . ?
O26 C40 C27 117.1(10) . . ?
N2 C41 C70 117.3(11) . . ?
N2 C41 C71 122.1(12) . . ?
C71 C41 C70 120.6(12) . . ?
C1 C42 H42A 107.1 . . ?
C1 C42 H42B 107.1 . . ?
H42A C42 H42B 106.8 . . ?
C101 C42 C1 120.8(14) . . ?
C101 C42 H42A 107.1 . . ?
C101 C42 H42B 107.1 . . ?
C10 C43 H43 119.8 . . ?
C10 C43 C117 120.5(13) . . ?
C117 C43 H43 119.8 . . ?
O35 C44 O44 124.8(10) . . ?
O35 C44 C38 118.6(11) . . ?
O44 C44 C38 116.6(11) . . ?
O4 C45 O42 124.0(11) . . ?
O4 C45 C74 119.0(11) . . ?
O42 C45 C74 117.0(11) . . ?
C22 C46 H46 119.4 . . ?
C22 C46 C63 121.1(13) . . ?
C63 C46 H46 119.4 . . ?
C18 C47 C22 123.7(11) . . ?
C18 C47 C24 116.6(11) . . ?
C24 C47 C22 119.7(12) . . ?
N11 C48 C8 116.6(10) . . ?
N11 C48 C11 122.5(12) . . ?
C11 C48 C8 120.8(11) . . ?
C31 C49 H49 121.1 . . ?
C39 C49 C31 117.8(13) . . ?
C39 C49 H49 121.1 . . ?
C93 C50 H50 118.5 . . ?
C94 C50 H50 118.5 . . ?
C94 C50 C93 123.0(14) . . ?
C21 C51 C116 125.2(11) . . ?
C68 C51 C21 118.3(11) . . ?
C68 C51 C116 116.5(11) . . ?
N1 C52 H52 117.9 . . ?
N1 C52 C104 124.1(11) . . ?
C104 C52 H52 117.9 . . ?
O10 C53 C77 116.9(11) . . ?
O27 C53 O10 124.6(10) . . ?
O27 C53 C77 118.4(12) . . ?
C27 C54 H54A 109.5 . . ?
C27 C54 H54B 109.5 . . ?
C27 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 C23 116.8(11) . . ?
O41 C55 O6 124.3(11) . . ?
O41 C55 C23 118.9(11) . . ?
N9 C56 C33 121.4(11) . . ?
N9 C56 H56 119.3 . . ?
C33 C56 H56 119.3 . . ?
C5 C58 H58 118.8 . . ?
C73 C58 C5 122.5(11) . . ?
C73 C58 H58 118.8 . . ?
O25 C59 C90 116.8(12) . . ?
O49 C59 O25 128.3(13) . . ?
O49 C59 C90 114.9(13) . . ?
C2 C60 C20 117.7(11) . . ?
C2 C60 C25 124.2(11) . . ?
C20 C60 C25 118.1(11) . . ?
N5 C61 H61 119.1 . . ?
N5 C61 C65 121.7(13) . . ?
C65 C61 H61 119.1 . . ?
N7 C62 H62 118.2 . . ?
N7 C62 C93 123.5(14) . . ?
C93 C62 H62 118.2 . . ?
C46 C63 C66 124.7(12) . . ?
C92 C63 C46 119.8(12) . . ?
C92 C63 C66 115.5(11) . . ?
N11 C64 H64 118.6 . . ?
N11 C64 C83 122.7(12) . . ?
C83 C64 H64 118.6 . . ?
C61 C65 H65 120.7 . . ?
C87 C65 C61 118.7(15) . . ?
C87 C65 H65 120.7 . . ?
C63 C66 H66 120.0 . . ?
C69 C66 C63 120.0(12) . . ?
C69 C66 H66 120.0 . . ?
H67A C67 H67B 107.9 . . ?
C72 C67 H67A 109.3 . . ?
C72 C67 H67B 109.3 . . ?
C111 C67 H67A 109.3 . . ?
C111 C67 H67B 109.3 . . ?
C111 C67 C72 111.8(14) . . ?
N1 C68 C20 116.1(10) . . ?
N1 C68 C51 123.8(10) . . ?
C51 C68 C20 120.1(11) . . ?
C66 C69 H69 121.1 . . ?
C66 C69 C114 117.8(13) . . ?
C114 C69 H69 121.1 . . ?
N6 C70 C41 117.1(11) . . ?
N6 C70 C82 121.9(12) . . ?
C82 C70 C41 120.9(12) . . ?
C10 C71 C86 125.2(12) . . ?
C41 C71 C10 117.5(12) . . ?
C41 C71 C86 117.2(12) . . ?
O33 C72 C67 114.8(12) . . ?
O50 C72 O33 127.1(12) . . ?
O50 C72 C67 118.1(11) . . ?
C9 C73 H73 119.8 . . ?
C58 C73 C9 120.5(12) . . ?
C58 C73 H73 119.8 . . ?
C45 C74 H74A 108.8 . . ?
C45 C74 H74B 108.8 . . ?
C45 C74 C108 113.6(12) . . ?
H74A C74 H74B 107.7 . . ?
C108 C74 H74A 108.8 . . ?
C108 C74 H74B 108.8 . . ?
C12 C75 H75A 108.2 . . ?
C12 C75 H75B 108.2 . . ?
H75A C75 H75B 107.4 . . ?
C105 C75 C12 116.2(11) . . ?
C105 C75 H75A 108.2 . . ?
C105 C75 H75B 108.2 . . ?
O37 C76 O39 123.8(10) . . ?
O37 C76 C78 118.0(10) . . ?
O39 C76 C78 118.3(10) . . ?
C53 C77 H77A 108.0 . . ?
C53 C77 H77B 108.0 . . ?
H77A C77 H77B 107.2 . . ?
C97 C77 C53 117.3(12) . . ?
C97 C77 H77A 108.0 . . ?
C97 C77 H77B 108.0 . . ?
C76 C78 H78A 108.3 . . ?
C76 C78 H78B 108.3 . . ?
H78A C78 H78B 107.4 . . ?
C103 C78 C76 115.7(11) . . ?
C103 C78 H78A 108.3 . . ?
C103 C78 H78B 108.3 . . ?
C82 C79 H79 119.0 . . ?
C86 C79 H79 119.0 . . ?
C86 C79 C82 121.9(12) . . ?
O3 C80 O22 124.0(12) . . ?
O3 C80 C81 119.6(12) . . ?
O22 C80 C81 116.3(13) . . ?
C29 C81 C80 117.0(13) . . ?
C29 C81 H81A 108.0 . . ?
C29 C81 H81B 108.0 . . ?
C80 C81 H81A 108.0 . . ?
C80 C81 H81B 108.0 . . ?
H81A C81 H81B 107.3 . . ?
C70 C82 C79 116.5(12) . . ?
C91 C82 C70 117.9(12) . . ?
C91 C82 C79 125.5(12) . . ?
C6 C83 C64 119.6(13) . . ?
C6 C83 H83 120.2 . . ?
C64 C83 H83 120.2 . . ?
C32 C84 H84 119.9 . . ?
C33 C84 C32 120.2(12) . . ?
C33 C84 H84 119.9 . . ?
C14 C85 C28 115.9(12) . . ?
C14 C85 H85A 108.3 . . ?
C14 C85 H85B 108.3 . . ?
C28 C85 H85A 108.3 . . ?
C28 C85 H85B 108.3 . . ?
H85A C85 H85B 107.4 . . ?
C71 C86 H86 118.7 . . ?
C79 C86 C71 122.5(13) . . ?
C79 C86 H86 118.7 . . ?
C65 C87 H87 119.1 . . ?
C65 C87 C89 121.8(14) . . ?
C89 C87 H87 119.1 . . ?
C9 C88 H88 120.6 . . ?
C19 C88 C9 118.7(11) . . ?
C19 C88 H88 120.6 . . ?
C7 C89 C87 115.1(13) . . ?
C7 C89 C99 119.4(15) . . ?
C87 C89 C99 125.4(14) . . ?
C59 C90 H90A 109.6 . . ?
C59 C90 H90B 109.6 . . ?
C59 C90 C107 110.2(13) . . ?
H90A C90 H90B 108.1 . . ?
C107 C90 H90A 109.6 . . ?
C107 C90 H90B 109.6 . . ?
C30 C91 C82 119.3(12) . . ?
C30 C91 H91 120.3 . . ?
C82 C91 H91 120.3 . . ?
N4 C92 C24 116.0(11) . . ?
N4 C92 C63 124.9(12) . . ?
C63 C92 C24 119.0(11) . . ?
C50 C93 C62 116.2(15) . . ?
C50 C93 H93 121.9 . . ?
C62 C93 H93 121.9 . . ?
C50 C94 C4 116.4(13) . . ?
C50 C94 C102 128.1(14) . . ?
C102 C94 C4 115.5(14) . . ?
C38 C95 H95A 109.5 . . ?
C38 C95 H95B 109.5 . . ?
C38 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N10 C96 C13 122.9(12) . . ?
N10 C96 H96 118.6 . . ?
C13 C96 H96 118.6 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C34 C98 H98A 109.5 . . ?
C34 C98 H98B 109.5 . . ?
C34 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C89 C99 H99 119.0 . . ?
C102 C99 C89 122.0(15) . . ?
C102 C99 H99 119.0 . . ?
C2 C100 H100 120.2 . . ?
C110 C100 C2 119.6(11) . . ?
C110 C100 H100 120.2 . . ?
C42 C101 H10A 109.5 . . ?
C42 C101 H10B 109.5 . . ?
C42 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C94 C102 H102 118.1 . . ?
C99 C102 C94 123.8(14) . . ?
C99 C102 H102 118.1 . . ?
C78 C103 H10D 109.5 . . ?
C78 C103 H10E 109.5 . . ?
C78 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C52 C104 H104 120.5 . . ?
C116 C104 C52 118.9(11) . . ?
C116 C104 H104 120.5 . . ?
C75 C105 H10G 109.5 . . ?
C75 C105 H10H 109.5 . . ?
C75 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
N8 C106 C5 123.3(12) . . ?
N8 C106 C35 119.1(10) . . ?
C35 C106 C5 117.5(11) . . ?
C90 C107 H10J 109.5 . . ?
C90 C107 H10K 109.5 . . ?
C90 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C74 C108 H10M 109.5 . . ?
C74 C108 H10N 109.5 . . ?
C74 C108 H10O 109.5 . . ?
H10M C108 H10N 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C16 C109 H10P 108.5 . . ?
C16 C109 H10Q 108.5 . . ?
H10P C109 H10Q 107.5 . . ?
C112 C109 C16 114.9(14) . . ?
C112 C109 H10P 108.5 . . ?
C112 C109 H10Q 108.5 . . ?
N3 C110 C100 123.8(11) . . ?
N3 C110 H110 118.1 . . ?
C100 C110 H110 118.1 . . ?
C67 C111 H11A 109.5 . . ?
C67 C111 H11B 109.5 . . ?
C67 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C109 C112 H11D 109.5 . . ?
C109 C112 H11E 109.5 . . ?
C109 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N4 C114 C69 125.9(11) . . ?
N4 C114 H114 117.1 . . ?
C69 C114 H114 117.1 . . ?
C51 C116 H116 120.3 . . ?
C104 C116 C51 119.4(11) . . ?
C104 C116 H116 120.3 . . ?
N2 C117 C43 120.8(12) . . ?
N2 C117 H117 119.6 . . ?
C43 C117 H117 119.6 . . ?
Cl2 Sn3 Cl3 98.6(2) . . ?
Cl2 Sn3 Cl7 89.08(19) . . ?
Cl3 Sn3 Cl7 91.63(13) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.4 . . ?
C115 C57 H57A 108.8 . . ?
C115 C57 H57B 109.2 . . ?
C115 C57 H57C 110.4 . . ?
O13 C113 C115 112(2) . . ?
O51 C113 O13 113(2) . . ?
O51 C113 C115 134(2) . . ?
C57 C115 H11G 112.1 . . ?
C57 C115 H11H 112.1 . . ?
C113 C115 C57 98.4(17) . . ?
C113 C115 H11G 112.1 . . ?
C113 C115 H11H 112.1 . . ?
H11G C115 H11H 109.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn4 O6 C55 O41 0.3(18) . . . . ?
Sn4 O6 C55 C23 -179.7(8) . . . . ?
Sn6 O45 C16 O16 -0.7(17) . . . . ?
Sn6 O45 C16 C109 178.2(8) . . . . ?
Ti1 O8 C40 O26 -2.6(16) . . . . ?
Ti1 O8 C40 C27 178.8(8) . . . . ?
Ti1 O16 C16 O45 2.0(17) . . . . ?
Ti1 O16 C16 C109 -176.9(8) . . . . ?
Ti2 O37 C76 O39 3.8(18) . . . . ?
Ti2 O37 C76 C78 -175.7(8) . . . . ?
Ti2 O41 C55 O6 -143.0(10) . . . . ?
Ti2 O41 C55 C23 37.0(17) . . . . ?
Ti2 O52 C28 O15 4.5(19) . . . . ?
Ti2 O52 C28 C85 -176.2(9) . . . . ?
Ti3 O3 C80 O22 5(2) . . . . ?
Ti3 O3 C80 C81 -177.0(9) . . . . ?
Ti3 O27 C53 O10 -5(2) . . . . ?
Ti3 O27 C53 C77 173.3(10) . . . . ?
Ti3 O30 C1 O38 3.2(19) . . . . ?
Ti3 O30 C1 C42 -179.3(9) . . . . ?
Ti4 O19 C12 O28 5(2) . . . . ?
Ti4 O19 C12 C75 -175.7(9) . . . . ?
Ti4 O35 C44 O44 -9(2) . . . . ?
Ti4 O35 C44 C38 169.7(9) . . . . ?
Ti4 O50 C72 O33 4.4(19) . . . . ?
Ti4 O50 C72 C67 -173.9(8) . . . . ?
Ti5 O25 C59 O49 -9(2) . . . . ?
Ti5 O25 C59 C90 171.9(9) . . . . ?
Ti5 N5 C7 C4 -3.3(16) . . . . ?
Ti5 N5 C7 C89 177.9(11) . . . . ?
Ti5 N5 C61 C65 -179.0(10) . . . . ?
Ti5 N7 C4 C7 4.4(16) . . . . ?
Ti5 N7 C4 C94 -174.2(11) . . . . ?
Ti5 N7 C62 C93 172.3(10) . . . . ?
Ti6 O10 C53 O27 24(2) . . . . ?
Ti6 O10 C53 C77 -154.0(10) . . . . ?
Ti6 N8 C31 C49 177.1(9) . . . . ?
Ti6 N8 C106 C5 -176.1(9) . . . . ?
Ti6 N8 C106 C35 0.1(13) . . . . ?
Ti6 N12 C35 C9 174.2(8) . . . . ?
Ti6 N12 C35 C106 -5.6(12) . . . . ?
Ti6 N12 C36 C19 -172.3(8) . . . . ?
Ti7 O39 C76 O37 -0.1(18) . . . . ?
Ti7 O39 C76 C78 179.4(8) . . . . ?
Ti7 O41 C55 O6 0.9(18) . . . . ?
Ti7 O41 C55 C23 -179.0(8) . . . . ?
Ti8 O14 C15 O21 -1.5(18) . . . . ?
Ti8 O14 C15 C34 176.2(8) . . . . ?
Ti8 N1 C52 C104 170.7(8) . . . . ?
Ti8 N1 C68 C20 9.4(13) . . . . ?
Ti8 N1 C68 C51 -171.6(9) . . . . ?
Ti8 N3 C20 C60 173.1(9) . . . . ?
Ti8 N3 C20 C68 -6.2(13) . . . . ?
Ti8 N3 C110 C100 -172.8(9) . . . . ?
Ti9 O28 C12 O19 22.1(19) . . . . ?
Ti9 O28 C12 C75 -157.2(9) . . . . ?
Ti9 N4 C92 C24 4.8(13) . . . . ?
Ti9 N4 C92 C63 -174.6(10) . . . . ?
Ti9 N4 C114 C69 175.4(9) . . . . ?
Ti9 N10 C24 C47 174.1(10) . . . . ?
Ti9 N10 C24 C92 -5.9(14) . . . . ?
Ti9 N10 C96 C13 -172.0(9) . . . . ?
Ti10 O22 C80 O3 -6(2) . . . . ?
Ti10 O22 C80 C81 176.1(9) . . . . ?
Ti10 O38 C1 O30 -8(2) . . . . ?
Ti10 O38 C1 C42 174.7(9) . . . . ?
Ti10 O49 C59 O25 -16(2) . . . . ?
Ti10 O49 C59 C90 163.6(9) . . . . ?
Ti11 O15 C28 O52 32.7(19) . . . . ?
Ti11 O15 C28 C85 -146.7(10) . . . . ?
Ti11 N9 C8 C32 179.7(10) . . . . ?
Ti11 N9 C8 C48 -1.6(15) . . . . ?
Ti11 N9 C56 C33 -179.1(9) . . . . ?
Ti11 N11 C48 C8 4.8(14) . . . . ?
Ti11 N11 C48 C11 -177.4(10) . . . . ?
Ti11 N11 C64 C83 178.2(10) . . . . ?
Ti12 O16 C16 O45 -143.1(9) . . . . ?
Ti12 O16 C16 C109 37.9(16) . . . . ?
Ti12 O21 C15 O14 21.2(18) . . . . ?
Ti12 O21 C15 C34 -156.5(8) . . . . ?
Ti12 O26 C40 O8 7.5(16) . . . . ?
Ti12 O26 C40 C27 -173.9(8) . . . . ?
Ti13 O33 C72 O50 -1.5(18) . . . . ?
Ti13 O33 C72 C67 176.8(8) . . . . ?
Ti13 O42 C45 O4 -16.1(18) . . . . ?
Ti13 O42 C45 C74 164.4(9) . . . . ?
Ti13 O44 C44 O35 11(2) . . . . ?
Ti13 O44 C44 C38 -168.1(9) . . . . ?
Ti14 O4 C45 O42 -23(2) . . . . ?
Ti14 O4 C45 C74 156.4(10) . . . . ?
Ti14 N2 C41 C70 -6.5(14) . . . . ?
Ti14 N2 C41 C71 173.6(9) . . . . ?
Ti14 N2 C117 C43 -175.3(9) . . . . ?
Ti14 N6 C3 C30 166.7(9) . . . . ?
Ti14 N6 C70 C41 9.1(14) . . . . ?
Ti14 N6 C70 C82 -167.9(9) . . . . ?
O1 Ti13 O20 Ti4 145.6(6) . . . . ?
O1 Ti13 O32 Sn4 -133.0(4) . . . . ?
O1 Ti13 O32 Ti7 70.7(5) . . . . ?
O1 Ti14 O34 Ti2 -22.2(9) . . . . ?
O1 Ti14 O36 Ti8 130.3(18) . . . . ?
O2 Ti5 O7 Ti11 131.4(18) . . . . ?
O2 Ti5 O47 Ti12 -32.7(9) . . . . ?
O2 Ti10 O24 Ti3 145.6(6) . . . . ?
O3 Ti3 O17 Ti6 118.2(7) . . . . ?
O3 Ti3 O24 Ti10 -52.8(6) . . . . ?
O3 Ti3 O31 Ti9 132.7(12) . . . . ?
O3 C80 C81 C29 -130.4(17) . . . . ?
O4 Ti14 O1 Ti13 14.4(7) . . . . ?
O4 Ti14 O34 Ti2 -110.8(8) . . . . ?
O4 Ti14 O36 Ti8 -106(2) . . . . ?
O4 C45 C74 C108 -41.2(19) . . . . ?
O5 Ti1 O23 Sn2 -4.0(3) . . . . ?
O5 Ti1 O23 Ti9 164.1(11) . . . . ?
O5 Ti1 O48 Sn6 153.6(3) . . . . ?
O5 Ti1 O48 Ti10 -40.4(6) . . . . ?
O5 Ti12 O11 Ti8 -160.3(7) . . . . ?
O5 Ti12 O47 Ti5 29.7(9) . . . . ?
O7 Ti5 O2 Ti10 -177.1(6) . . . . ?
O7 Ti5 O47 Ti12 68.8(9) . . . . ?
O7 Ti11 O12 Ti8 -59.5(10) . . . . ?
O7 Ti11 O40 Sn1 16.0(4) . . . . ?
O7 Ti11 O40 Ti2 173.3(5) . . . . ?
O8 Ti1 O5 Sn2 -91.5(3) . . . . ?
O8 Ti1 O5 Ti12 68.0(4) . . . . ?
O8 Ti1 O23 Sn2 83.5(3) . . . . ?
O8 Ti1 O23 Ti9 -108.4(11) . . . . ?
O8 Ti1 O48 Sn6 43.9(9) . . . . ?
O8 Ti1 O48 Ti10 -150.1(6) . . . . ?
O9 Ti4 O20 Ti13 -139.7(6) . . . . ?
O9 Ti4 O53 Ti6 -73.5(7) . . . . ?
O9 Ti9 O31 Ti3 52.7(8) . . . . ?
O10 Ti6 O17 Ti3 -27.6(7) . . . . ?
O10 Ti6 O53 Ti4 157.0(7) . . . . ?
O10 C53 C77 C97 -7(2) . . . . ?
O11 Ti8 O12 Ti11 38.1(10) . . . . ?
O11 Ti8 O36 Ti14 -124.0(18) . . . . ?
O11 Ti12 O5 Sn2 -13.6(5) . . . . ?
O11 Ti12 O5 Ti1 -164.9(4) . . . . ?
O11 Ti12 O47 Ti5 -65.0(9) . . . . ?
O12 Ti8 O11 Ti12 71.9(7) . . . . ?
O12 Ti8 O36 Ti14 -17.3(19) . . . . ?
O12 Ti11 O7 Ti5 -20.5(19) . . . . ?
O12 Ti11 O40 Sn1 -87.6(4) . . . . ?
O12 Ti11 O40 Ti2 69.7(6) . . . . ?
O14 Ti8 O11 Ti12 -17.9(7) . . . . ?
O14 Ti8 O12 Ti11 126.6(9) . . . . ?
O14 Ti8 O36 Ti14 116.8(19) . . . . ?
O14 C15 C34 C98 178.1(12) . . . . ?
O15 Ti11 O7 Ti5 130.3(17) . . . . ?
O15 Ti11 O12 Ti8 126.7(9) . . . . ?
O15 Ti11 O40 Sn1 -176.5(4) . . . . ?
O15 Ti11 O40 Ti2 -19.3(6) . . . . ?
O15 C28 C85 C14 177.4(15) . . . . ?
O16 Ti1 O5 Sn2 -170.7(3) . . . . ?
O16 Ti1 O5 Ti12 -11.1(4) . . . . ?
O16 Ti1 O23 Sn2 14.8(12) . . . . ?
O16 Ti1 O23 Ti9 -177.1(8) . . . . ?
O16 Ti1 O48 Sn6 78.3(3) . . . . ?
O16 Ti1 O48 Ti10 -115.8(5) . . . . ?
O16 Ti12 O5 Sn2 162.2(5) . . . . ?
O16 Ti12 O5 Ti1 10.9(4) . . . . ?
O16 Ti12 O11 Ti8 -178.1(9) . . . . ?
O16 Ti12 O47 Ti5 103.3(8) . . . . ?
O16 C16 C109 C112 -147.9(15) . . . . ?
O17 Ti3 O24 Ti10 -144.7(6) . . . . ?
O17 Ti3 O31 Ti9 -63.5(8) . . . . ?
O17 Ti6 O53 Ti4 64.4(7) . . . . ?
O18 Ti1 O5 Sn2 -143.7(10) . . . . ?
O18 Ti1 O5 Ti12 15.9(13) . . . . ?
O18 Ti1 O23 Sn2 166.6(3) . . . . ?
O18 Ti1 O23 Ti9 -25.3(12) . . . . ?
O18 Ti1 O48 Sn6 -9.9(3) . . . . ?
O18 Ti1 O48 Ti10 156.1(6) . . . . ?
O19 Ti4 O9 Sn2 -166.1(4) . . . . ?
O19 Ti4 O9 Ti9 40.8(6) . . . . ?
O19 Ti4 O20 Ti13 -55.2(19) . . . . ?
O19 Ti4 O53 Ti6 -160.9(7) . . . . ?
O19 C12 C75 C105 -144.9(15) . . . . ?
O20 Ti4 O9 Sn2 3.2(4) . . . . ?
O20 Ti4 O9 Ti9 -149.9(6) . . . . ?
O20 Ti4 O53 Ti6 20.1(7) . . . . ?
O20 Ti13 O1 Ti14 152.3(6) . . . . ?
O20 Ti13 O32 Sn4 125.2(4) . . . . ?
O20 Ti13 O32 Ti7 -31.1(5) . . . . ?
O21 Ti12 O11 Ti8 27.8(7) . . . . ?
O21 Ti12 O47 Ti5 -154.0(9) . . . . ?
O21 C15 C34 C98 -3.9(18) . . . . ?
O22 Ti10 O2 Ti5 -117.6(6) . . . . ?
O22 Ti10 O24 Ti3 53.0(6) . . . . ?
O22 C80 C81 C29 48(2) . . . . ?
O23 Ti1 O5 Sn2 4.3(3) . . . . ?
O23 Ti1 O5 Ti12 163.8(4) . . . . ?
O23 Ti1 O48 Sn6 -115.2(3) . . . . ?
O23 Ti1 O48 Ti10 50.8(6) . . . . ?
O23 Ti9 O9 Sn2 12.0(3) . . . . ?
O23 Ti9 O9 Ti4 167.0(6) . . . . ?
O23 Ti9 O31 Ti3 -38.9(8) . . . . ?
O24 Ti3 O17 Ti6 -154.9(6) . . . . ?
O24 Ti3 O31 Ti9 32.9(8) . . . . ?
O24 Ti10 O2 Ti5 152.5(6) . . . . ?
O25 Ti5 O2 Ti10 19.4(7) . . . . ?
O25 Ti5 O7 Ti11 -108.9(19) . . . . ?
O25 Ti5 O47 Ti12 -125.0(8) . . . . ?
O25 C59 C90 C107 180.0(14) . . . . ?
O26 Ti12 O5 Sn2 85.3(5) . . . . ?
O26 Ti12 O5 Ti1 -66.0(4) . . . . ?
O26 Ti12 O11 Ti8 110.2(7) . . . . ?
O26 Ti12 O47 Ti5 140.5(7) . . . . ?
O27 Ti3 O17 Ti6 36.5(7) . . . . ?
O27 Ti3 O24 Ti10 -38.3(19) . . . . ?
O27 Ti3 O31 Ti9 -152.6(8) . . . . ?
O27 C53 C77 C97 174.8(14) . . . . ?
O28 Ti9 O9 Sn2 176.2(3) . . . . ?
O28 Ti9 O9 Ti4 -28.8(6) . . . . ?
O28 Ti9 O31 Ti3 145.5(8) . . . . ?
O28 C12 C75 C105 34(2) . . . . ?
O29 Ti2 O34 Ti14 14.9(8) . . . . ?
O29 Ti2 O40 Sn1 3.6(3) . . . . ?
O29 Ti2 O40 Ti11 -156.7(6) . . . . ?
O30 Ti3 O17 Ti6 66.4(18) . . . . ?
O30 Ti3 O24 Ti10 26.4(6) . . . . ?
O30 Ti3 O31 Ti9 127.6(8) . . . . ?
O30 C1 C42 C101 153.0(16) . . . . ?
O31 Ti3 O17 Ti6 -58.1(7) . . . . ?
O31 Ti3 O24 Ti10 113.9(6) . . . . ?
O31 Ti9 O9 Sn2 -89.2(4) . . . . ?
O31 Ti9 O9 Ti4 65.8(6) . . . . ?
O32 Ti13 O1 Ti14 53.1(7) . . . . ?
O32 Ti13 O20 Ti4 -113.4(6) . . . . ?
O33 Ti13 O1 Ti14 -117.5(6) . . . . ?
O33 Ti13 O20 Ti4 51.4(6) . . . . ?
O33 Ti13 O32 Sn4 11.8(13) . . . . ?
O33 Ti13 O32 Ti7 -144.5(9) . . . . ?
O34 Ti2 O29 Sn1 -105.1(3) . . . . ?
O34 Ti2 O29 Ti7 92.6(4) . . . . ?
O34 Ti2 O40 Sn1 105.9(3) . . . . ?
O34 Ti2 O40 Ti11 -54.3(6) . . . . ?
O34 Ti14 O1 Ti13 -76.6(7) . . . . ?
O34 Ti14 O36 Ti8 20.6(19) . . . . ?
O35 Ti4 O9 Sn2 -129.3(16) . . . . ?
O35 Ti4 O9 Ti9 77.6(19) . . . . ?
O35 Ti4 O20 Ti13 32.0(6) . . . . ?
O35 Ti4 O53 Ti6 115.4(7) . . . . ?
O36 Ti8 O11 Ti12 174.5(7) . . . . ?
O36 Ti8 O12 Ti11 -63.5(10) . . . . ?
O36 Ti14 O1 Ti13 -179.7(6) . . . . ?
O36 Ti14 O34 Ti2 82.8(8) . . . . ?
O37 Ti2 O29 Sn1 93.5(3) . . . . ?
O37 Ti2 O29 Ti7 -68.8(4) . . . . ?
O37 Ti2 O34 Ti14 132.7(8) . . . . ?
O37 Ti2 O40 Sn1 -83.4(3) . . . . ?
O37 Ti2 O40 Ti11 116.3(5) . . . . ?
O37 C76 C78 C103 -24.8(18) . . . . ?
O38 Ti10 O2 Ti5 -50.8(15) . . . . ?
O38 Ti10 O24 Ti3 -28.5(6) . . . . ?
O38 C1 C42 C101 -29(2) . . . . ?
O39 C76 C78 C103 155.7(12) . . . . ?
O40 Ti2 O29 Sn1 -3.7(3) . . . . ?
O40 Ti2 O29 Ti7 -166.0(4) . . . . ?
O40 Ti2 O34 Ti14 -73.8(8) . . . . ?
O40 Ti11 O7 Ti5 -129.3(18) . . . . ?
O40 Ti11 O12 Ti8 38.6(10) . . . . ?
O41 Ti2 O29 Sn1 172.0(3) . . . . ?
O41 Ti2 O29 Ti7 9.7(4) . . . . ?
O41 Ti2 O34 Ti14 93.7(8) . . . . ?
O41 Ti2 O40 Sn1 -13.7(14) . . . . ?
O41 Ti2 O40 Ti11 -174.0(9) . . . . ?
O42 Ti13 O1 Ti14 -33.7(7) . . . . ?
O42 Ti13 O20 Ti4 -4(2) . . . . ?
O42 Ti13 O32 Sn4 -43.5(4) . . . . ?
O42 Ti13 O32 Ti7 160.2(5) . . . . ?
O42 C45 C74 C108 138.3(14) . . . . ?
O44 Ti13 O1 Ti14 -46.9(18) . . . . ?
O44 Ti13 O20 Ti4 -30.4(6) . . . . ?
O44 Ti13 O32 Sn4 34.9(4) . . . . ?
O44 Ti13 O32 Ti7 -121.4(5) . . . . ?
O45 C16 C109 C112 33.2(19) . . . . ?
O46 Ti6 O17 Ti3 170.4(6) . . . . ?
O46 Ti6 O53 Ti4 -37.5(7) . . . . ?
O47 Ti5 O2 Ti10 -75.2(7) . . . . ?
O47 Ti5 O7 Ti11 24.7(19) . . . . ?
O47 Ti12 O5 Sn2 -118.9(5) . . . . ?
O47 Ti12 O5 Ti1 89.8(4) . . . . ?
O47 Ti12 O11 Ti8 -58.8(7) . . . . ?
O48 Ti1 O5 Sn2 108.6(3) . . . . ?
O48 Ti1 O5 Ti12 -91.8(4) . . . . ?
O48 Ti1 O23 Sn2 -104.0(3) . . . . ?
O48 Ti1 O23 Ti9 64.1(11) . . . . ?
O48 Ti10 O2 Ti5 55.2(7) . . . . ?
O48 Ti10 O24 Ti3 -111.6(6) . . . . ?
O49 Ti10 O2 Ti5 -31.0(7) . . . . ?
O49 C59 C90 C107 0.7(19) . . . . ?
O50 Ti4 O9 Sn2 -84.1(3) . . . . ?
O50 Ti4 O9 Ti9 122.8(6) . . . . ?
O50 Ti4 O20 Ti13 -49.2(6) . . . . ?
O50 Ti4 O53 Ti6 136.1(12) . . . . ?
O52 Ti2 O29 Sn1 77.8(13) . . . . ?
O52 Ti2 O29 Ti7 -84.5(13) . . . . ?
O52 Ti2 O34 Ti14 -165.8(8) . . . . ?
O52 Ti2 O40 Sn1 -162.4(3) . . . . ?
O52 Ti2 O40 Ti11 37.3(6) . . . . ?
O52 C28 C85 C14 -2(2) . . . . ?
O53 Ti4 O9 Sn2 102.1(4) . . . . ?
O53 Ti4 O9 Ti9 -51.0(6) . . . . ?
O53 Ti4 O20 Ti13 119.5(6) . . . . ?
O53 Ti6 O17 Ti3 66.0(7) . . . . ?
N1 Ti8 O11 Ti12 -81.5(13) . . . . ?
N1 Ti8 O12 Ti11 -150.4(9) . . . . ?
N1 Ti8 O36 Ti14 74.6(19) . . . . ?
N1 C52 C104 C116 1.0(18) . . . . ?
N2 Ti14 O1 Ti13 93.9(7) . . . . ?
N2 Ti14 O34 Ti2 -175.5(7) . . . . ?
N2 Ti14 O36 Ti8 -138.3(19) . . . . ?
N2 C41 C70 N6 -1.9(17) . . . . ?
N2 C41 C70 C82 175.1(11) . . . . ?
N2 C41 C71 C10 2.6(19) . . . . ?
N2 C41 C71 C86 -175.4(11) . . . . ?
N3 Ti8 O11 Ti12 -99.7(7) . . . . ?
N3 Ti8 O12 Ti11 -174.5(9) . . . . ?
N3 Ti8 O36 Ti14 148.0(19) . . . . ?
N3 C20 C60 C2 -0.4(18) . . . . ?
N3 C20 C60 C25 -179.2(11) . . . . ?
N3 C20 C68 N1 -1.9(15) . . . . ?
N3 C20 C68 C51 179.0(10) . . . . ?
N4 Ti9 O9 Sn2 97.9(3) . . . . ?
N4 Ti9 O9 Ti4 -107.1(6) . . . . ?
N4 Ti9 O31 Ti3 -152.2(9) . . . . ?
N5 Ti5 O2 Ti10 67.8(14) . . . . ?
N5 Ti5 O7 Ti11 -64.5(18) . . . . ?
N5 Ti5 O47 Ti12 157.8(9) . . . . ?
N5 C7 C89 C87 0(2) . . . . ?
N5 C7 C89 C99 -177.0(13) . . . . ?
N5 C61 C65 C87 2(2) . . . . ?
N6 Ti14 O1 Ti13 48.3(12) . . . . ?
N6 Ti14 O34 Ti2 175.9(8) . . . . ?
N6 Ti14 O36 Ti8 -66.0(19) . . . . ?
N6 C3 C30 C91 1.6(19) . . . . ?
N6 C70 C82 C79 178.1(11) . . . . ?
N6 C70 C82 C91 -1.7(18) . . . . ?
N7 Ti5 O2 Ti10 100.7(7) . . . . ?
N7 Ti5 O7 Ti11 -137.0(19) . . . . ?
N7 Ti5 O47 Ti12 160.5(9) . . . . ?
N7 C4 C7 N5 -1(2) . . . . ?
N7 C4 C7 C89 178.1(13) . . . . ?
N7 C4 C94 C50 2(2) . . . . ?
N7 C4 C94 C102 179.4(13) . . . . ?
N7 C62 C93 C50 1(2) . . . . ?
N8 Ti6 O17 Ti3 -89.9(12) . . . . ?
N8 Ti6 O53 Ti4 -123.1(7) . . . . ?
N8 C31 C49 C39 1.1(19) . . . . ?
N9 Ti11 O7 Ti5 68.9(18) . . . . ?
N9 Ti11 O12 Ti8 -153.1(9) . . . . ?
N9 Ti11 O40 Sn1 129.2(9) . . . . ?
N9 Ti11 O40 Ti2 -73.6(12) . . . . ?
N9 C8 C32 C17 -179.0(12) . . . . ?
N9 C8 C32 C84 -0.5(19) . . . . ?
N9 C8 C48 N11 -2.2(18) . . . . ?
N9 C8 C48 C11 179.9(12) . . . . ?
N10 Ti9 O9 Sn2 98.3(10) . . . . ?
N10 Ti9 O9 Ti4 -106.7(11) . . . . ?
N10 Ti9 O31 Ti3 -129.7(8) . . . . ?
N10 C24 C47 C18 -0.3(19) . . . . ?
N10 C24 C47 C22 179.3(11) . . . . ?
N10 C24 C92 N4 0.6(16) . . . . ?
N10 C24 C92 C63 -180.0(11) . . . . ?
N11 Ti11 O7 Ti5 141.1(18) . . . . ?
N11 Ti11 O12 Ti8 179.1(7) . . . . ?
N11 Ti11 O40 Sn1 106.0(4) . . . . ?
N11 Ti11 O40 Ti2 -96.7(6) . . . . ?
N11 C64 C83 C6 -6(2) . . . . ?
N12 Ti6 O17 Ti3 -107.6(7) . . . . ?
N12 Ti6 O53 Ti4 -139.8(10) . . . . ?
N12 C35 C106 N8 3.8(15) . . . . ?
N12 C35 C106 C5 -179.8(10) . . . . ?
C2 C100 C110 N3 1.8(19) . . . . ?
C3 N6 C70 C41 178.9(11) . . . . ?
C3 N6 C70 C82 1.9(17) . . . . ?
C3 C30 C91 C82 -1.3(19) . . . . ?
C4 N7 C62 C93 -2(2) . . . . ?
C4 C7 C89 C87 -178.3(13) . . . . ?
C4 C7 C89 C99 4(2) . . . . ?
C4 C94 C102 C99 1(2) . . . . ?
C5 C39 C49 C31 1.1(18) . . . . ?
C5 C58 C73 C9 -0.1(18) . . . . ?
C6 C11 C37 C17 -179.3(14) . . . . ?
C6 C11 C48 N11 3(2) . . . . ?
C6 C11 C48 C8 -179.6(13) . . . . ?
C7 N5 C61 C65 1(2) . . . . ?
C7 C4 C94 C50 -176.9(14) . . . . ?
C7 C4 C94 C102 1(2) . . . . ?
C7 C89 C99 C102 -3(2) . . . . ?
C8 N9 C56 C33 -0.1(18) . . . . ?
C8 C32 C84 C33 0.0(19) . . . . ?
C9 C35 C106 N8 -176.0(11) . . . . ?
C9 C35 C106 C5 0.4(17) . . . . ?
C10 C43 C117 N2 1.1(19) . . . . ?
C10 C71 C86 C79 -178.6(13) . . . . ?
C11 C6 C83 C64 4(2) . . . . ?
C13 C18 C47 C22 180.0(13) . . . . ?
C13 C18 C47 C24 -0.4(19) . . . . ?
C17 C32 C84 C33 178.3(13) . . . . ?
C18 C13 C96 N10 -3.2(19) . . . . ?
C20 N3 C110 C100 -2.3(17) . . . . ?
C21 C25 C60 C2 -179.6(12) . . . . ?
C21 C25 C60 C20 -0.8(18) . . . . ?
C21 C51 C68 N1 -177.7(10) . . . . ?
C21 C51 C68 C20 1.3(17) . . . . ?
C21 C51 C116 C104 179.2(11) . . . . ?
C22 C46 C63 C66 178.4(13) . . . . ?
C22 C46 C63 C92 -2(2) . . . . ?
C24 N10 C96 C13 2.5(17) . . . . ?
C25 C21 C51 C68 -2.1(18) . . . . ?
C25 C21 C51 C116 -178.6(12) . . . . ?
C26 C23 C55 O6 12.5(19) . . . . ?
C26 C23 C55 O41 -167.5(14) . . . . ?
C31 N8 C106 C5 4.9(16) . . . . ?
C31 N8 C106 C35 -178.9(10) . . . . ?
C32 C8 C48 N11 176.6(11) . . . . ?
C32 C8 C48 C11 -1(2) . . . . ?
C32 C17 C37 C11 -1(2) . . . . ?
C35 N12 C36 C19 -0.5(16) . . . . ?
C35 C9 C73 C58 1.4(17) . . . . ?
C35 C9 C88 C19 1.6(17) . . . . ?
C36 N12 C35 C9 1.7(16) . . . . ?
C36 N12 C35 C106 -178.1(10) . . . . ?
C36 C19 C88 C9 -0.5(17) . . . . ?
C37 C11 C48 N11 -178.6(12) . . . . ?
C37 C11 C48 C8 -1(2) . . . . ?
C37 C17 C32 C8 -1(2) . . . . ?
C37 C17 C32 C84 -179.5(13) . . . . ?
C39 C5 C58 C73 178.9(12) . . . . ?
C39 C5 C106 N8 -2.8(17) . . . . ?
C39 C5 C106 C35 -179.0(10) . . . . ?
C41 N2 C117 C43 1.7(17) . . . . ?
C41 C70 C82 C79 1.3(18) . . . . ?
C41 C70 C82 C91 -178.5(12) . . . . ?
C41 C71 C86 C79 -1(2) . . . . ?
C43 C10 C71 C41 0.2(19) . . . . ?
C43 C10 C71 C86 178.0(13) . . . . ?
C46 C22 C47 C18 179.3(13) . . . . ?
C46 C22 C47 C24 0(2) . . . . ?
C46 C63 C66 C69 178.5(13) . . . . ?
C46 C63 C92 N4 -179.1(12) . . . . ?
C46 C63 C92 C24 1.5(18) . . . . ?
C47 C22 C46 C63 2(2) . . . . ?
C47 C24 C92 N4 -179.4(11) . . . . ?
C47 C24 C92 C63 0.0(18) . . . . ?
C48 N11 C64 C83 6.3(19) . . . . ?
C48 C8 C32 C17 2.3(19) . . . . ?
C48 C8 C32 C84 -179.2(12) . . . . ?
C48 C11 C37 C17 2(2) . . . . ?
C50 C94 C102 C99 178.2(17) . . . . ?
C51 C21 C25 C60 1.9(19) . . . . ?
C52 N1 C68 C20 -179.9(10) . . . . ?
C52 N1 C68 C51 -0.8(16) . . . . ?
C52 C104 C116 C51 -2.7(17) . . . . ?
C54 C27 C40 O8 -25.1(18) . . . . ?
C54 C27 C40 O26 156.2(13) . . . . ?
C56 N9 C8 C32 0.6(18) . . . . ?
C56 N9 C8 C48 179.3(11) . . . . ?
C56 C33 C84 C32 1(2) . . . . ?
C58 C5 C39 C49 179.6(12) . . . . ?
C58 C5 C106 N8 177.2(10) . . . . ?
C58 C5 C106 C35 1.0(16) . . . . ?
C60 C2 C100 C110 -0.5(18) . . . . ?
C60 C20 C68 N1 178.7(10) . . . . ?
C60 C20 C68 C51 -0.3(17) . . . . ?
C61 N5 C7 C4 176.5(13) . . . . ?
C61 N5 C7 C89 -2(2) . . . . ?
C61 C65 C87 C89 -4(2) . . . . ?
C62 N7 C4 C7 179.6(13) . . . . ?
C62 N7 C4 C94 1(2) . . . . ?
C63 C66 C69 C114 1.9(19) . . . . ?
C64 N11 C48 C8 177.6(12) . . . . ?
C64 N11 C48 C11 -4.6(18) . . . . ?
C65 C87 C89 C7 3(2) . . . . ?
C65 C87 C89 C99 179.9(15) . . . . ?
C66 C63 C92 N4 0.0(18) . . . . ?
C66 C63 C92 C24 -179.3(11) . . . . ?
C66 C69 C114 N4 -3(2) . . . . ?
C68 N1 C52 C104 0.8(16) . . . . ?
C68 C20 C60 C2 178.9(11) . . . . ?
C68 C20 C60 C25 0.1(17) . . . . ?
C68 C51 C116 C104 2.6(17) . . . . ?
C70 N6 C3 C30 -1.9(17) . . . . ?
C70 C41 C71 C10 -177.3(12) . . . . ?
C70 C41 C71 C86 4.7(18) . . . . ?
C70 C82 C91 C30 1.3(19) . . . . ?
C71 C10 C43 C117 -2(2) . . . . ?
C71 C41 C70 N6 178.0(11) . . . . ?
C71 C41 C70 C82 -5.0(19) . . . . ?
C73 C9 C35 N12 178.6(10) . . . . ?
C73 C9 C35 C106 -1.6(17) . . . . ?
C73 C9 C88 C19 -179.3(11) . . . . ?
C79 C82 C91 C30 -178.5(12) . . . . ?
C82 C79 C86 C71 -3(2) . . . . ?
C83 C6 C11 C37 178.9(13) . . . . ?
C83 C6 C11 C48 -2(2) . . . . ?
C84 C33 C56 N9 -0.5(19) . . . . ?
C86 C79 C82 C70 2.7(19) . . . . ?
C86 C79 C82 C91 -177.5(13) . . . . ?
C87 C89 C99 C102 -180.0(16) . . . . ?
C88 C9 C35 N12 -2.2(17) . . . . ?
C88 C9 C35 C106 177.5(11) . . . . ?
C88 C9 C73 C58 -177.7(12) . . . . ?
C88 C19 C36 N12 -0.1(17) . . . . ?
C89 C99 C102 C94 0(3) . . . . ?
C92 N4 C114 C69 2.4(18) . . . . ?
C92 C24 C47 C18 179.7(12) . . . . ?
C92 C24 C47 C22 -0.7(18) . . . . ?
C92 C63 C66 C69 -0.6(18) . . . . ?
C93 C50 C94 C4 -3(2) . . . . ?
C93 C50 C94 C102 179.4(15) . . . . ?
C94 C4 C7 N5 177.8(13) . . . . ?
C94 C4 C7 C89 -3(2) . . . . ?
C94 C50 C93 C62 2(2) . . . . ?
C95 C38 C44 O35 126.7(15) . . . . ?
C95 C38 C44 O44 -54.3(18) . . . . ?
C96 N10 C24 C47 -0.7(17) . . . . ?
C96 N10 C24 C92 179.3(11) . . . . ?
C96 C13 C18 C47 2(2) . . . . ?
C100 C2 C60 C20 -0.2(18) . . . . ?
C100 C2 C60 C25 178.6(12) . . . . ?
C106 N8 C31 C49 -4.1(17) . . . . ?
C106 C5 C39 C49 -0.4(17) . . . . ?
C106 C5 C58 C73 -1.1(18) . . . . ?
C110 N3 C20 C60 1.5(16) . . . . ?
C110 N3 C20 C68 -177.8(10) . . . . ?
C111 C67 C72 O33 85.3(17) . . . . ?
C111 C67 C72 O50 -96.2(17) . . . . ?
C114 N4 C92 C24 178.5(11) . . . . ?
C114 N4 C92 C63 -0.9(17) . . . . ?
C116 C51 C68 N1 -0.9(17) . . . . ?
C116 C51 C68 C20 178.1(11) . . . . ?
C117 N2 C41 C70 176.4(11) . . . . ?
C117 N2 C41 C71 -3.6(18) . . . . ?
O13 C113 C115 C57 -164.1(17) . . . . ?
O51 C113 C115 C57 11(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 1517.7 458.5 ?
2 0.000 0.500 1.000 1517.7 458.5 ?
3 0.331 0.685 0.403 11.3 0.0 ?
4 0.331 0.815 0.903 11.3 0.0 ?
5 0.465 0.186 0.239 28.0 0.0 ?
6 0.465 0.314 0.739 28.0 0.0 ?
7 0.535 0.686 0.261 28.0 0.0 ?
8 0.535 0.814 0.761 28.0 0.0 ?
9 0.669 0.185 0.097 11.3 0.0 ?
10 0.669 0.315 0.597 11.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.419
_oxdiff_exptl_absorpt_empirical_full_min 0.387

# start Validation Reply Form
_vrf_PLAT097_TOC-63              
;
PROBLEM: Large Reported Max. (Positive) Residual Density 6.21 eA-3
RESPONSE: High residual density is caused by truncation effects of 
heavy metal atoms (Sn).
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# end Validation Reply Form
