# Supplementary Information (SI) for Nanoscale.
# 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-51
_database_code_depnum_ccdc_archive 'CCDC 2365528'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_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(C32 H63 Cl9 O23 Sn3 Ti5), 2(C4 H8 O2)'
_chemical_formula_sum            'C72 H142 Cl18 O50 Sn6 Ti10'
_chemical_formula_weight         3637.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Sn C 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'
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                   12.9762(2)
_cell_length_b                   22.6922(3)
_cell_length_c                   26.2336(3)
_cell_angle_alpha                111.5130(10)
_cell_angle_beta                 96.0020(10)
_cell_angle_gamma                96.3570(10)
_cell_volume                     7053.79(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    64995
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      60.3770
_cell_measurement_theta_min      1.9640
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    11.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26942
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.001
_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  0.0480
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            101285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.427
_diffrn_reflns_theta_min         1.843
_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 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00 112.00   0.50    0.11    --   76.57  77.00 -60.00  126
  2  ω     84.00 110.00   0.50    0.11    --   76.57 153.00 121.00   52
  3  ω     92.00 137.00   0.50    0.11    --   76.57 121.00 -37.00   90
  4  ω     79.00 150.00   0.50    0.11    --   76.57 125.00-180.00  142
  5  ω     54.00 151.00   0.50    0.11    --   76.57  57.00 -60.00  194
  6  ω      1.00  62.00   0.50    0.11    --   76.57 -38.00 -30.00  122
  7  ω     52.00 107.00   0.50    0.11    --   76.57-121.00-120.00  110
  8  ω     78.00 108.00   0.50    0.11    --   76.57-153.00  80.00   60
  9  ω     20.00 110.00   0.50    0.11    --   76.57-125.00 120.00  180
 10  ω    -17.00  75.00   0.50    0.05    --   -0.78  38.00  60.00  184
 11  ω    -96.00 -65.00   0.50    0.11    --  -78.14  57.00 -30.00   62
 12  ω    -71.00  -1.00   0.50    0.11    --  -78.14  38.00 -60.00  140
 13  ω    -39.00 -13.00   0.50    0.11    --  -78.14  57.00 -30.00   52
 14  ω    -79.00  -9.00   0.50    0.11    --  -78.14  57.00 150.00  140
 15  ω    -92.00 -21.00   0.50    0.11    --  -78.14  77.00 150.00  142
 16  ω   -131.00 -88.00   0.50    0.11    --  -78.14 153.00 121.00   86
 17  ω    -73.00   6.00   0.50    0.05    --   -0.78 -57.00 -90.00  158
 18  ω   -108.00 -18.00   0.50    0.11    --  -78.14 121.00 -37.00  180
 19  ω    -18.00  21.00   0.50    0.05    --   -0.78 -57.00  90.00   78
 20  ω    -70.00 -44.00   0.50    0.05    --   -0.78 -57.00  90.00   52
 21  ω   -151.00-126.00   0.50    0.11    --  -78.14 -77.00 -30.00   50
 22  ω   -140.00-115.00   0.50    0.11    --  -78.14 -77.00 -60.00   50
 23  ω   -152.00 -55.00   0.50    0.11    --  -78.14 -57.00-180.00  194
 24  ω    -96.00 -49.00   0.50    0.11    --  -78.14 -77.00 -60.00   94
 25  ω   -131.00-104.00   0.50    0.11    --  -78.14 -57.00 120.00   54
 26  ω   -151.00 -88.00   0.50    0.11    --  -78.14 -99.00  90.00  126
 27  ω   -106.00 -74.00   0.50    0.11    --  -78.14-153.00  80.00   64
 28  ω   -141.00-116.00   0.50    0.11    --  -78.14-121.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0421341000
_diffrn_orient_matrix_UB_12      -0.0504263000
_diffrn_orient_matrix_UB_13      0.0101213000
_diffrn_orient_matrix_UB_21      -0.0348175000
_diffrn_orient_matrix_UB_22      -0.0318972000
_diffrn_orient_matrix_UB_23      -0.0542909000
_diffrn_orient_matrix_UB_31      0.0898235000
_diffrn_orient_matrix_UB_32      -0.0238958000
_diffrn_orient_matrix_UB_33      -0.0060859000
_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                26925
_reflns_number_total             31498
_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         3.483
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1417
_refine_ls_number_reflns         31498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+21.4931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H41 of O41, H50 of O50, H43 of O43, H40 of O40
 At 1.5 times of:
  All C(H,H,H) groups, H23 of O23, H47 of O47, All O(H,H) groups
2.a Riding coordinates:
 O47(H47), O23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B),
 C18(H18A,H18B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C30(H30A,H30B),
  C36(H36A,H36B), C40(H40A,H40B), C48(H48A,H48B), C52(H52A,H52B), C54(H54A,
 H54B), C58(H58A,H58B), C60(H60A,H60B), C62(H62A,H62B), C68(H68A,H68B),
 C70(H70A,H70B), C3(H3A,H3B), C9(H9A,H9B), C12(H12A,H12B), C15(H15A,H15B),
 C21(H21A,H21B), C25(H25A,H25B), C27(H27C,H27D), C32(H32A,H32B), C34(H34A,H34B),
  C37(H37A,H37B), C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B),
 C64(H64A,H64B), C72(H72A,H72B), C33(H33A,H33B), C35(H35A,H35B), C69(H69A,H69B),
  C71(H71A,H71B), C29(H29A,H29B), C61(H61A,H61B), C63(H63A,H63B), C65(H65A,H65B)
2.c Aromatic/amide H refined with riding coordinates:
 O40(H40), O43(H43), O41(H41), O50(H50)
2.d X=CH2 refined with riding coordinates:
 O27(H27A,H27B), O39(H39A,H39B)
2.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C19(H19A,H19B,H19C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C66(H66A,H66B,H66C), C7(H7A,H7B,H7C), C17(H17A,
 H17B,H17C), C31(H31A,H31B,H31C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C67(H67A,H67B,H67C)
;
_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 0.58470(2) 0.19383(2) 0.75175(2) 0.02303(6) Uani 1 1 d . . . . .
Sn3 Sn 0.44438(3) 0.41767(2) 0.83597(2) 0.03201(8) Uani 1 1 d . . . . .
Sn4 Sn 0.08775(2) 0.21872(2) 0.57683(2) 0.02173(6) Uani 1 1 d . . . . .
Ti1 Ti 0.37999(5) -0.01355(3) 0.49916(3) 0.01584(13) Uani 1 1 d . . . . .
Ti4 Ti 0.52262(5) 0.11347(3) 0.59585(3) 0.01625(13) Uani 1 1 d . . . . .
Ti5 Ti 0.39531(6) 0.27434(3) 0.73466(3) 0.02058(14) Uani 1 1 d . . . . .
Ti6 Ti 0.41719(5) 0.11910(3) 0.48682(3) 0.01651(13) Uani 1 1 d . . . . .
Ti8 Ti 0.34627(5) 0.22588(3) 0.58572(3) 0.01558(13) Uani 1 1 d . . . . .
Cl1 Cl 0.56946(10) 0.09197(5) 0.75719(4) 0.0322(2) Uani 1 1 d . . . . .
Cl4 Cl 0.04206(8) 0.16059(5) 0.47857(4) 0.0330(2) Uani 1 1 d . . . . .
Cl5 Cl 0.26511(12) 0.42620(7) 0.83939(5) 0.0453(3) Uani 1 1 d . . . . .
Cl6 Cl -0.01041(9) 0.29984(5) 0.57595(4) 0.0319(2) Uani 1 1 d . . . . .
Cl8 Cl 0.76395(9) 0.20844(5) 0.74188(4) 0.0334(2) Uani 1 1 d . . . . .
Cl10 Cl 0.62183(10) 0.25202(5) 0.85016(4) 0.0344(2) Uani 1 1 d . . . . .
Cl11 Cl -0.03510(11) 0.15024(6) 0.59846(7) 0.0512(3) Uani 1 1 d . . . . .
Cl13 Cl 0.49874(14) 0.44731(6) 0.93123(4) 0.0521(4) Uani 1 1 d . . . . .
Cl14 Cl 0.49051(11) 0.51906(5) 0.83096(5) 0.0400(3) Uani 1 1 d . . . . .
O1 O 0.5003(2) -0.05885(12) 0.49318(10) 0.0163(5) Uani 1 1 d . . . . .
O4 O 0.3673(2) -0.05632(12) 0.41742(10) 0.0181(5) Uani 1 1 d . . . . .
O6 O 0.3303(2) 0.18379(12) 0.49830(10) 0.0176(5) Uani 1 1 d . . . . .
O8 O 0.4154(2) 0.03606(12) 0.58125(10) 0.0177(5) Uani 1 1 d . . . . .
O12 O 0.3019(2) 0.04872(12) 0.48377(10) 0.0176(5) Uani 1 1 d . . . . .
O14 O 0.2265(2) 0.26913(12) 0.56880(10) 0.0176(5) Uani 1 1 d . . . . .
O15 O 0.3766(2) 0.25422(13) 0.66156(10) 0.0210(6) Uani 1 1 d . . . . .
O16 O 0.4195(2) 0.15404(12) 0.57045(10) 0.0174(5) Uani 1 1 d . . . . .
O18 O 0.6296(2) 0.17668(13) 0.58108(11) 0.0208(5) Uani 1 1 d . . . . .
O20 O 0.4341(2) 0.28929(13) 0.57844(10) 0.0199(5) Uani 1 1 d . . . . .
O22 O 0.2830(2) -0.06405(13) 0.51345(11) 0.0202(5) Uani 1 1 d . . . . .
O26 O 0.5532(2) 0.27545(13) 0.73882(11) 0.0233(6) Uani 1 1 d . . . . .
O27 O 0.1280(2) 0.27521(14) 0.66372(12) 0.0257(6) Uani 1 1 d . . . . .
H27A H 0.185181 0.267630 0.684943 0.039 Uiso 1 1 calc R U . . .
H27B H 0.088683 0.307894 0.681095 0.039 Uiso 1 1 calc R U . . .
O28 O 0.5407(2) 0.14719(12) 0.66635(10) 0.0209(6) Uani 1 1 d . . . . .
O32 O 0.4277(2) 0.36835(13) 0.74981(11) 0.0221(6) Uani 1 1 d . . . . .
O34 O 0.5547(2) 0.17520(13) 0.49998(11) 0.0210(6) Uani 1 1 d . . . . .
O37 O 0.4130(3) 0.32152(14) 0.81941(11) 0.0270(6) Uani 1 1 d . . . . .
O38 O 0.3941(2) 0.08503(13) 0.41369(10) 0.0202(5) Uani 1 1 d . . . . .
O40 O 0.2087(2) 0.17147(13) 0.58539(11) 0.0222(6) Uani 1 1 d . . . . .
H40 H 0.202509 0.130957 0.588691 0.027 Uiso 1 1 calc R U . . .
O42 O 0.4226(2) 0.19881(13) 0.75260(11) 0.0238(6) Uani 1 1 d . . . . .
O43 O 0.6070(3) 0.40146(16) 0.82593(13) 0.0407(8) Uani 1 1 d . . . . .
H43 H 0.643353 0.386059 0.850631 0.049 Uiso 1 1 calc R U . . .
O47 O 0.2272(4) 0.09785(19) 0.64910(16) 0.0659(14) Uani 1 1 d . . . . .
H47 H 0.229862 0.138002 0.670990 0.099 Uiso 1 1 d R U . . .
O48 O 0.2543(2) 0.25260(14) 0.73710(11) 0.0269(6) Uani 1 1 d . . . . .
C1 C 0.6070(3) 0.37524(19) 0.72485(18) 0.0262(9) Uani 1 1 d . . . . .
C2 C 0.3106(6) 0.1987(3) 0.9063(2) 0.0559(16) Uani 1 1 d . . . . .
H2A H 0.365694 0.173669 0.892138 0.084 Uiso 1 1 calc R U . . .
H2B H 0.268239 0.177320 0.925256 0.084 Uiso 1 1 calc R U . . .
H2C H 0.342899 0.241784 0.932385 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2661(3) -0.01306(19) 0.61106(16) 0.0218(8) Uani 1 1 d . . . . .
C5 C 0.6621(4) 0.4127(2) 0.7844(2) 0.0390(11) Uani 1 1 d . . . . .
H5A H 0.732937 0.400977 0.788126 0.047 Uiso 1 1 calc R U . . .
H5B H 0.670989 0.459065 0.791613 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6283(3) 0.19489(18) 0.54127(16) 0.0221(8) Uani 1 1 d . . . . .
C8 C 0.3197(3) 0.29204(18) 0.49952(15) 0.0201(8) Uani 1 1 d . . . . .
C10 C 0.4284(3) 0.31230(18) 0.53458(16) 0.0224(8) Uani 1 1 d . . . . .
H10A H 0.481054 0.295453 0.510635 0.027 Uiso 1 1 calc R U . . .
H10B H 0.445540 0.359724 0.550485 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2417(5) 0.2035(3) 0.8587(2) 0.0433(13) Uani 1 1 d . . . . .
H13A H 0.190535 0.231996 0.874110 0.052 Uiso 1 1 calc R U . . .
H13B H 0.201260 0.160407 0.836068 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2123(3) 0.03173(19) 0.44067(15) 0.0209(8) Uani 1 1 d . . . . .
H14A H 0.183012 0.070983 0.443088 0.025 Uiso 1 1 calc R U . . .
H14B H 0.157420 0.002239 0.446880 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4949(3) 0.38914(19) 0.71693(16) 0.0230(8) Uani 1 1 d . . . . .
H16A H 0.497485 0.435867 0.727034 0.028 Uiso 1 1 calc R U . . .
H16B H 0.464059 0.367261 0.677259 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3012(3) 0.21939(18) 0.46488(15) 0.0197(8) Uani 1 1 d . . . . .
H18A H 0.226120 0.205002 0.448410 0.024 Uiso 1 1 calc R U . . .
H18B H 0.342981 0.210518 0.434172 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1447(4) -0.0442(3) 0.28015(19) 0.0425(13) Uani 1 1 d . . . . .
H19A H 0.074928 -0.053577 0.257919 0.064 Uiso 1 1 calc R U . . .
H19B H 0.175177 -0.083754 0.271245 0.064 Uiso 1 1 calc R U . . .
H19C H 0.190070 -0.012561 0.271782 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2396(3) -0.00056(19) 0.38224(16) 0.0222(8) Uani 1 1 d . . . . .
C23 C 0.3834(4) 0.0121(2) 0.62222(18) 0.0314(10) Uani 1 1 d . . . . .
H23A H 0.401458 0.047073 0.659440 0.038 Uiso 1 1 calc R U . . .
H23B H 0.422768 -0.022820 0.622276 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2351(3) 0.30877(18) 0.53709(16) 0.0214(8) Uani 1 1 d . . . . .
H24A H 0.252917 0.354387 0.562667 0.026 Uiso 1 1 calc R U . . .
H24B H 0.166606 0.303054 0.513949 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6098(4) 0.30341(19) 0.70666(18) 0.0264(9) Uani 1 1 d . . . . .
H26A H 0.578801 0.281495 0.667003 0.032 Uiso 1 1 calc R U . . .
H26B H 0.683730 0.296495 0.710562 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2784(3) -0.06334(18) 0.37623(16) 0.0215(8) Uani 1 1 d . . . . .
H30A H 0.220054 -0.093591 0.378860 0.026 Uiso 1 1 calc R U . . .
H30B H 0.298298 -0.082424 0.338891 0.026 Uiso 1 1 calc R U . . .
C36 C 0.3105(4) 0.3255(2) 0.45791(17) 0.0273(9) Uani 1 1 d . . . . .
H36A H 0.372893 0.320765 0.438888 0.033 Uiso 1 1 calc R U . . .
H36B H 0.248090 0.302671 0.429406 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2977(4) 0.2288(2) 0.81994(17) 0.0295(10) Uani 1 1 d . . . . .
C40 C 0.1351(4) -0.0174(2) 0.34167(17) 0.0302(10) Uani 1 1 d . . . . .
H40A H 0.086861 -0.049220 0.349116 0.036 Uiso 1 1 calc R U . . .
H40B H 0.102423 0.021834 0.349740 0.036 Uiso 1 1 calc R U . . .
C48 C 0.3605(4) 0.1778(2) 0.78731(17) 0.0295(9) Uani 1 1 d . . . . .
H48A H 0.407600 0.167220 0.813788 0.035 Uiso 1 1 calc R U . . .
H48B H 0.311242 0.138256 0.763762 0.035 Uiso 1 1 calc R U . . .
C51 C 0.3016(5) 0.3964(2) 0.4824(2) 0.0417(12) Uani 1 1 d . . . . .
H51A H 0.309472 0.414915 0.454375 0.063 Uiso 1 1 calc R U . . .
H51B H 0.356816 0.418730 0.514537 0.063 Uiso 1 1 calc R U . . .
H51C H 0.232678 0.401325 0.494132 0.063 Uiso 1 1 calc R U . . .
C52 C 0.2420(4) -0.0288(2) 0.66142(18) 0.0296(9) Uani 1 1 d . . . . .
H52A H 0.284418 -0.061475 0.664202 0.036 Uiso 1 1 calc R U . . .
H52B H 0.265274 0.010440 0.695381 0.036 Uiso 1 1 calc R U . . .
C53 C 0.1287(4) -0.0531(3) 0.6604(2) 0.0413(12) Uani 1 1 d . . . . .
H53A H 0.103041 -0.090465 0.625895 0.062 Uiso 1 1 calc R U . . .
H53B H 0.086738 -0.019186 0.662445 0.062 Uiso 1 1 calc R U . . .
H53C H 0.122615 -0.065477 0.692164 0.062 Uiso 1 1 calc R U . . .
C54 C 0.6650(4) 0.3985(2) 0.6854(2) 0.0370(11) Uani 1 1 d . . . . .
H54A H 0.630768 0.372486 0.646813 0.044 Uiso 1 1 calc R U . . .
H54B H 0.655757 0.443538 0.693141 0.044 Uiso 1 1 calc R U . . .
C55 C 0.7816(4) 0.3952(3) 0.6891(3) 0.0483(13) Uani 1 1 d . . . . .
H55A H 0.810478 0.410217 0.662095 0.072 Uiso 1 1 calc R U . . .
H55B H 0.792259 0.350755 0.680885 0.072 Uiso 1 1 calc R U . . .
H55C H 0.817433 0.422483 0.726538 0.072 Uiso 1 1 calc R U . . .
C58 C 0.3681(4) 0.2924(2) 0.85418(17) 0.0335(11) Uani 1 1 d . . . . .
H58A H 0.326734 0.321960 0.878388 0.040 Uiso 1 1 calc R U . . .
H58B H 0.425258 0.285212 0.878269 0.040 Uiso 1 1 calc R U . . .
C60 C 0.2020(4) 0.0364(2) 0.6030(2) 0.0372(12) Uani 1 1 d . . . . .
H60A H 0.215229 0.042318 0.568598 0.045 Uiso 1 1 calc R U . . .
H60B H 0.126307 0.019868 0.598536 0.045 Uiso 1 1 calc R U . . .
C62 C 0.2115(4) 0.2383(2) 0.77969(18) 0.0340(10) Uani 1 1 d . . . . .
H62A H 0.158683 0.198799 0.762796 0.041 Uiso 1 1 calc R U . . .
H62B H 0.175633 0.273847 0.800629 0.041 Uiso 1 1 calc R U . . .
C66 C 0.7177(4) 0.2432(3) 0.5424(2) 0.0384(11) Uani 1 1 d . . . . .
H66A H 0.732282 0.278488 0.578938 0.058 Uiso 1 1 calc R U . . .
H66B H 0.699169 0.260134 0.513823 0.058 Uiso 1 1 calc R U . . .
H66C H 0.780226 0.222792 0.535192 0.058 Uiso 1 1 calc R U . . .
C68 C 0.3169(4) 0.0449(2) 0.36797(16) 0.0262(9) Uani 1 1 d . . . . .
H68A H 0.352525 0.019205 0.337745 0.031 Uiso 1 1 calc R U . . .
H68B H 0.277187 0.072231 0.354049 0.031 Uiso 1 1 calc R U . . .
C70 C 0.2413(4) -0.0738(2) 0.55830(17) 0.0271(9) Uani 1 1 d . . . . .
H70A H 0.271251 -0.108851 0.565323 0.032 Uiso 1 1 calc R U . . .
H70B H 0.164274 -0.086931 0.548120 0.032 Uiso 1 1 calc R U . . .
Sn2 Sn 0.09103(2) 0.70332(2) 0.85952(2) 0.03179(7) Uani 1 1 d . . . . .
Sn5 Sn 0.53022(3) 0.84312(2) 0.74629(2) 0.03317(8) Uani 1 1 d . . . . .
Sn6 Sn 0.40972(2) 0.59061(2) 0.62671(2) 0.02896(7) Uani 1 1 d . . . . .
Ti2 Ti 0.34967(6) 0.74446(3) 0.87840(3) 0.01943(14) Uani 1 1 d . . . . .
Ti3 Ti 0.50563(6) 0.89820(3) 0.89769(3) 0.01874(14) Uani 1 1 d . . . . .
Ti7 Ti 0.44058(6) 0.85877(3) 0.99214(3) 0.02007(14) Uani 1 1 d . . . . .
Ti9 Ti 0.36756(6) 0.71449(3) 0.73506(3) 0.02272(15) Uani 1 1 d . . . . .
Ti10 Ti 0.37876(6) 0.98733(3) 0.99043(3) 0.01839(13) Uani 1 1 d . . . . .
Cl2 Cl 0.06438(12) 0.75140(7) 0.95359(7) 0.0656(5) Uani 1 1 d . . . . .
Cl3 Cl 0.42946(12) 0.58371(6) 0.53702(5) 0.0478(3) Uani 1 1 d . . . . .
Cl7 Cl 0.71406(11) 0.87238(6) 0.77458(6) 0.0521(4) Uani 1 1 d . . . . .
Cl9 Cl 0.48781(10) 0.50175(5) 0.62706(5) 0.0437(3) Uani 1 1 d . . . . .
Cl12 Cl 0.23412(9) 0.53889(5) 0.60711(4) 0.0344(2) Uani 1 1 d . . . . .
Cl15 Cl 0.55215(14) 0.79422(6) 0.65050(5) 0.0565(4) Uani 1 1 d . . . . .
Cl16 Cl -0.00877(10) 0.60493(5) 0.84832(5) 0.0377(3) Uani 1 1 d . . . . .
Cl17 Cl -0.04205(12) 0.75001(8) 0.82640(10) 0.0728(5) Uani 1 1 d . . . . .
Cl18 Cl 0.48897(13) 0.93898(5) 0.73983(5) 0.0496(4) Uani 1 1 d . . . . .
O2 O 0.2354(2) 0.67690(13) 0.87916(11) 0.0252(6) Uani 1 1 d . . . . .
O5 O 0.2703(2) 1.02089(14) 0.97264(11) 0.0256(6) Uani 1 1 d . . . . .
O7 O 0.3160(2) 0.90607(13) 0.99263(11) 0.0216(6) Uani 1 1 d . . . . .
O9 O 0.5802(2) 0.83068(13) 0.98596(12) 0.0257(6) Uani 1 1 d . . . . .
O10 O 0.4938(2) 1.05942(12) 1.01251(10) 0.0183(5) Uani 1 1 d . . . . .
O13 O 0.4438(2) 0.69693(13) 0.89211(11) 0.0255(6) Uani 1 1 d . . . . .
O17 O 0.5232(3) 0.75211(14) 0.74933(12) 0.0287(7) Uani 1 1 d . . . . .
O19 O 0.3651(3) 0.67900(14) 0.64976(11) 0.0300(7) Uani 1 1 d . . . . .
O21 O 0.2220(3) 0.70284(14) 0.71961(11) 0.0285(6) Uani 1 1 d . . . . .
O23 O 0.1847(3) 0.86109(16) 0.82085(13) 0.0403(8) Uani 1 1 d . . . . .
H23 H 0.182618 0.870767 0.792795 0.060 Uiso 1 1 d R U . . .
O24 O 0.3922(2) 0.95227(13) 0.90947(10) 0.0204(5) Uani 1 1 d . . . . .
O25 O 0.3685(2) 0.72461(13) 0.80575(11) 0.0227(6) Uani 1 1 d . . . . .
O29 O 0.4147(2) 0.62875(13) 0.71388(11) 0.0237(6) Uani 1 1 d . . . . .
O30 O 0.3886(2) 1.02068(12) 1.07269(10) 0.0212(6) Uani 1 1 d . . . . .
O31 O 0.6288(2) 0.85496(13) 0.91559(11) 0.0247(6) Uani 1 1 d . . . . .
O33 O 0.4434(3) 0.88068(14) 1.06410(11) 0.0269(6) Uani 1 1 d . . . . .
O35 O 0.3727(3) 0.79786(14) 0.72604(11) 0.0298(7) Uani 1 1 d . . . . .
O36 O 0.4202(2) 0.83141(12) 0.90771(10) 0.0214(6) Uani 1 1 d . . . . .
O39 O 0.1105(2) 0.65418(15) 0.77480(12) 0.0298(7) Uani 1 1 d . . . . .
H39A H 0.162351 0.672261 0.759372 0.045 Uiso 1 1 calc R U . . .
H39B H 0.067266 0.614361 0.752745 0.045 Uiso 1 1 calc R U . . .
O41 O 0.5683(3) 0.65037(16) 0.65543(13) 0.0382(8) Uani 1 1 d . . . . .
H41 H 0.588566 0.679286 0.638343 0.046 Uiso 1 1 calc R U . . .
O44 O 0.5069(2) 0.87539(13) 0.82800(11) 0.0235(6) Uani 1 1 d . . . . .
O46 O 0.3529(2) 0.77758(13) 0.96653(11) 0.0234(6) Uani 1 1 d . . . . .
O50 O 0.2089(2) 0.77276(13) 0.86441(13) 0.0289(6) Uani 1 1 d . . . . .
H50 H 0.200107 0.812116 0.860790 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2183(4) 1.0306(2) 0.92618(18) 0.0323(10) Uani 1 1 d . . . . .
H3A H 0.248113 1.073110 0.926996 0.039 Uiso 1 1 calc R U . . .
H3B H 0.142767 1.030507 0.928963 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7301(4) 0.7925(3) 0.9491(2) 0.0424(12) Uani 1 1 d . . . . .
H7A H 0.786009 0.818043 0.980118 0.064 Uiso 1 1 calc R U . . .
H7B H 0.757302 0.783585 0.914045 0.064 Uiso 1 1 calc R U . . .
H7C H 0.705497 0.751988 0.952667 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6421(4) 0.6467(2) 0.6995(2) 0.0404(12) Uani 1 1 d . . . . .
H9A H 0.707319 0.676939 0.705105 0.049 Uiso 1 1 calc R U . . .
H9B H 0.660345 0.602882 0.687007 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2287(5) 0.7439(2) 0.64566(18) 0.0367(11) Uani 1 1 d . . . . .
C12 C 0.5969(4) 0.7335(2) 0.78308(18) 0.0309(10) Uani 1 1 d . . . . .
H12A H 0.575016 0.742569 0.819898 0.037 Uiso 1 1 calc R U . . .
H12B H 0.667142 0.758938 0.788672 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1558(5) 0.7622(3) 0.6052(2) 0.0485(14) Uani 1 1 d . . . . .
H15A H 0.122460 0.798407 0.627302 0.058 Uiso 1 1 calc R U . . .
H15B H 0.199649 0.777721 0.582553 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0697(6) 0.7087(3) 0.5662(3) 0.068(2) Uani 1 1 d . . . . .
H17A H 0.029767 0.724492 0.541401 0.102 Uiso 1 1 calc R U . . .
H17B H 0.022484 0.694863 0.587906 0.102 Uiso 1 1 calc R U . . .
H17C H 0.101348 0.672309 0.544088 0.102 Uiso 1 1 calc R U . . .
C20 C 0.6031(4) 0.6617(2) 0.75561(19) 0.0318(10) Uani 1 1 d . . . . .
C21 C 0.2017(4) 0.9250(2) 1.1257(2) 0.0372(11) Uani 1 1 d . . . . .
H21A H 0.234031 0.945311 1.165221 0.045 Uiso 1 1 calc R U . . .
H21B H 0.146477 0.949750 1.119870 0.045 Uiso 1 1 calc R U . . .
C25 C 0.2914(4) 0.8072(2) 0.68866(18) 0.0352(11) Uani 1 1 d . . . . .
H25A H 0.324144 0.832359 0.669001 0.042 Uiso 1 1 calc R U . . .
H25B H 0.242506 0.832546 0.710693 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6851(4) 0.6486(2) 0.7961(2) 0.0434(12) Uani 1 1 d . . . . .
H27C H 0.749336 0.680622 0.804831 0.052 Uiso 1 1 calc R U . . .
H27D H 0.656750 0.655748 0.831096 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6408(3) 0.8291(2) 0.95007(17) 0.0261(9) Uani 1 1 d . . . . .
C31 C 0.7157(5) 0.5830(3) 0.7760(3) 0.0519(15) Uani 1 1 d . . . . .
H31A H 0.755238 0.577844 0.745228 0.078 Uiso 1 1 calc R U . . .
H31B H 0.652337 0.550405 0.763321 0.078 Uiso 1 1 calc R U . . .
H31C H 0.759460 0.577821 0.806407 0.078 Uiso 1 1 calc R U . . .
C32 C 0.4979(3) 0.6206(2) 0.75111(19) 0.0283(9) Uani 1 1 d . . . . .
H32A H 0.506573 0.574826 0.737605 0.034 Uiso 1 1 calc R U . . .
H32B H 0.477338 0.632243 0.788440 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3458(4) 0.9735(2) 0.86866(17) 0.0294(9) Uani 1 1 d . . . . .
H34A H 0.352664 0.943088 0.831317 0.035 Uiso 1 1 calc R U . . .
H34B H 0.384601 1.016003 0.874181 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3536(5) 0.6228(2) 0.9901(2) 0.0410(12) Uani 1 1 d . . . . .
H37A H 0.363910 0.579738 0.965064 0.049 Uiso 1 1 calc R U . . .
H37B H 0.416921 0.641077 1.018811 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3464(4) 0.66577(19) 0.95589(17) 0.0298(10) Uani 1 1 d . . . . .
C41 C 0.3024(5) 0.7011(2) 0.61329(18) 0.0394(12) Uani 1 1 d . . . . .
H41A H 0.260781 0.663819 0.581957 0.047 Uiso 1 1 calc R U . . .
H41B H 0.349146 0.725678 0.597948 0.047 Uiso 1 1 calc R U . . .
C42 C 0.4506(4) 0.6705(2) 0.93348(17) 0.0288(9) Uani 1 1 d . . . . .
H42A H 0.506624 0.697675 0.964488 0.035 Uiso 1 1 calc R U . . .
H42B H 0.469951 0.627170 0.917655 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2302(4) 0.9786(2) 0.87131(18) 0.0313(10) Uani 1 1 d . . . . .
C44 C 0.3817(4) 0.9026(2) 1.10645(18) 0.0350(11) Uani 1 1 d . . . . .
H44A H 0.426384 0.935818 1.139700 0.042 Uiso 1 1 calc R U . . .
H44B H 0.355403 0.866414 1.116598 0.042 Uiso 1 1 calc R U . . .
C45 C 0.1620(4) 0.7091(2) 0.67341(18) 0.0359(11) Uani 1 1 d . . . . .
H45A H 0.104226 0.733079 0.686307 0.043 Uiso 1 1 calc R U . . .
H45B H 0.130318 0.665944 0.645948 0.043 Uiso 1 1 calc R U . . .
C46 C 0.2420(4) 0.8976(2) 1.02849(17) 0.0289(9) Uani 1 1 d . . . . .
H46A H 0.221528 0.851196 1.019682 0.035 Uiso 1 1 calc R U . . .
H46B H 0.177916 0.914894 1.020919 0.035 Uiso 1 1 calc R U . . .
C47 C 0.1684(4) 0.9149(2) 0.86672(19) 0.0346(10) Uani 1 1 d . . . . .
H47A H 0.188673 0.907933 0.901268 0.042 Uiso 1 1 calc R U . . .
H47B H 0.092590 0.917886 0.863494 0.042 Uiso 1 1 calc R U . . .
C49 C 0.1892(5) 0.9983(3) 0.8234(2) 0.0450(13) Uani 1 1 d . . . . .
H49A H 0.239253 1.035195 0.824638 0.054 Uiso 1 1 calc R U . . .
H49B H 0.190175 0.962254 0.787948 0.054 Uiso 1 1 calc R U . . .
C50 C 0.3318(4) 0.7334(2) 0.99353(18) 0.0307(10) Uani 1 1 d . . . . .
H50A H 0.258938 0.732700 1.001666 0.037 Uiso 1 1 calc R U . . .
H50B H 0.380135 0.747783 1.029093 0.037 Uiso 1 1 calc R U . . .
C56 C 0.2875(4) 0.9310(2) 1.08955(17) 0.0290(9) Uani 1 1 d . . . . .
C57 C 0.2620(5) 0.6146(3) 1.0181(2) 0.0498(14) Uani 1 1 d . . . . .
H57A H 0.200496 0.590797 0.990046 0.075 Uiso 1 1 calc R U . . .
H57B H 0.247177 0.656855 1.041009 0.075 Uiso 1 1 calc R U . . .
H57C H 0.278100 0.590751 1.041622 0.075 Uiso 1 1 calc R U . . .
C59 C 0.1491(5) 0.8566(3) 1.1143(2) 0.0533(16) Uani 1 1 d . . . . .
H59A H 0.104484 0.838905 1.077882 0.080 Uiso 1 1 calc R U . . .
H59B H 0.106042 0.857415 1.143017 0.080 Uiso 1 1 calc R U . . .
H59C H 0.203125 0.829779 1.114701 0.080 Uiso 1 1 calc R U . . .
C64 C 0.2546(4) 0.6349(2) 0.90778(18) 0.0321(10) Uani 1 1 d . . . . .
H64A H 0.270722 0.594247 0.881357 0.038 Uiso 1 1 calc R U . . .
H64B H 0.190573 0.624734 0.922371 0.038 Uiso 1 1 calc R U . . .
C67 C 0.0816(6) 1.0162(4) 0.8224(3) 0.069(2) Uani 1 1 d . . . . .
H67A H 0.062704 1.024859 0.789016 0.103 Uiso 1 1 calc R U . . .
H67B H 0.080729 1.054630 0.855403 0.103 Uiso 1 1 calc R U . . .
H67C H 0.030831 0.980706 0.822276 0.103 Uiso 1 1 calc R U . . .
C72 C 0.3158(4) 1.0032(2) 1.10460(18) 0.0298(10) Uani 1 1 d . . . . .
H72A H 0.250507 1.020516 1.099459 0.036 Uiso 1 1 calc R U . . .
H72B H 0.346434 1.023807 1.144380 0.036 Uiso 1 1 calc R U . . .
O3 O 0.7296(4) 0.6617(2) 0.9828(2) 0.0766(15) Uani 1 1 d . . . . .
O49 O 0.8363(5) 0.5616(3) 0.9804(3) 0.0888(17) Uani 1 1 d . . . . .
C33 C 0.6775(5) 0.6060(4) 0.9852(3) 0.0610(17) Uani 1 1 d . . . . .
H33A H 0.648883 0.574807 0.947150 0.073 Uiso 1 1 calc R U . . .
H33B H 0.618026 0.616150 1.005954 0.073 Uiso 1 1 calc R U . . .
C35 C 0.8117(9) 0.6456(6) 0.9502(6) 0.125(5) Uani 1 1 d . . . . .
H35A H 0.847426 0.684637 0.946916 0.150 Uiso 1 1 calc R U . . .
H35B H 0.781559 0.614329 0.912478 0.150 Uiso 1 1 calc R U . . .
C69 C 0.8891(7) 0.6175(5) 0.9768(4) 0.083(2) Uani 1 1 d . . . . .
H69A H 0.946202 0.606641 0.954407 0.100 Uiso 1 1 calc R U . . .
H69B H 0.920491 0.648939 1.014333 0.100 Uiso 1 1 calc R U . . .
C71 C 0.7494(8) 0.5778(5) 1.0125(4) 0.098(3) Uani 1 1 d . . . . .
H71A H 0.711758 0.538597 1.014650 0.117 Uiso 1 1 calc R U . . .
H71B H 0.777424 0.608636 1.050669 0.117 Uiso 1 1 calc R U . . .
O11 O 0.1521(3) 0.40091(16) 0.70067(14) 0.0380(8) Uani 1 1 d . . . . .
O45 O 0.1351(3) 0.53271(16) 0.73838(14) 0.0387(8) Uani 1 1 d . . . . .
C29 C 0.2350(4) 0.5110(3) 0.7385(3) 0.0486(14) Uani 1 1 d . . . . .
H29A H 0.257970 0.508989 0.774943 0.058 Uiso 1 1 calc R U . . .
H29B H 0.288090 0.541754 0.732629 0.058 Uiso 1 1 calc R U . . .
C61 C 0.2275(5) 0.4461(3) 0.6937(3) 0.0485(14) Uani 1 1 d . . . . .
H61A H 0.207873 0.448575 0.657145 0.058 Uiso 1 1 calc R U . . .
H61B H 0.296809 0.431766 0.694387 0.058 Uiso 1 1 calc R U . . .
C63 C 0.0522(5) 0.4216(3) 0.7012(4) 0.076(3) Uani 1 1 d . . . . .
H63A H 0.000484 0.390489 0.707505 0.091 Uiso 1 1 calc R U . . .
H63B H 0.027762 0.423250 0.664783 0.091 Uiso 1 1 calc R U . . .
C65 C 0.0594(6) 0.4864(3) 0.7459(4) 0.082(3) Uani 1 1 d . . . . .
H65A H -0.010219 0.500270 0.745456 0.098 Uiso 1 1 calc R U . . .
H65B H 0.080037 0.484042 0.782405 0.098 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 2.3557(10) . ?
Sn1 Cl8 2.3676(12) . ?
Sn1 Cl10 2.3956(10) . ?
Sn1 O26 2.076(3) . ?
Sn1 O28 2.080(3) . ?
Sn1 O42 2.120(3) . ?
Sn3 Cl5 2.3638(14) . ?
Sn3 Cl13 2.3426(11) . ?
Sn3 Cl14 2.3668(12) . ?
Sn3 O32 2.097(3) . ?
Sn3 O37 2.046(3) . ?
Sn3 O43 2.208(4) . ?
Sn4 Cl4 2.3977(11) . ?
Sn4 Cl6 2.3570(10) . ?
Sn4 Cl11 2.3591(12) . ?
Sn4 O14 2.097(3) . ?
Sn4 O27 2.138(3) . ?
Sn4 O40 2.034(3) . ?
Ti1 Ti4 3.1778(9) 2_656 ?
Ti1 O1 2.069(3) 2_656 ?
Ti1 O1 1.951(3) . ?
Ti1 O4 1.983(3) . ?
Ti1 O8 2.004(3) . ?
Ti1 O12 1.959(3) . ?
Ti1 O22 1.770(3) . ?
Ti4 O1 2.175(2) 2_656 ?
Ti4 O4 2.007(3) 2_656 ?
Ti4 O8 2.006(3) . ?
Ti4 O16 1.902(3) . ?
Ti4 O18 2.053(3) . ?
Ti4 O28 1.701(3) . ?
Ti5 O15 1.783(3) . ?
Ti5 O26 2.037(3) . ?
Ti5 O32 2.007(3) . ?
Ti5 O37 2.058(3) . ?
Ti5 O42 1.994(3) . ?
Ti5 O48 1.855(3) . ?
Ti6 O1 2.006(3) 2_656 ?
Ti6 O6 1.905(3) . ?
Ti6 O12 2.036(3) . ?
Ti6 O16 2.037(2) . ?
Ti6 O34 1.993(3) . ?
Ti6 O38 1.763(3) . ?
Ti8 O6 2.113(2) . ?
Ti8 O14 2.022(3) . ?
Ti8 O15 1.836(3) . ?
Ti8 O16 1.914(3) . ?
Ti8 O20 1.814(3) . ?
Ti8 O40 2.053(3) . ?
O4 C30 1.448(4) . ?
O6 C18 1.443(4) . ?
O8 C23 1.447(5) . ?
O12 C14 1.444(4) . ?
O14 C24 1.435(4) . ?
O18 C6 1.255(5) . ?
O20 C10 1.426(4) . ?
O22 C70 1.422(5) . ?
O26 C26 1.440(5) . ?
O27 H27A 0.9500 . ?
O27 H27B 0.9500 . ?
O32 C16 1.446(5) . ?
O34 C6 1.273(5) . ?
O37 C58 1.440(5) . ?
O38 C68 1.420(5) . ?
O40 H40 0.9500 . ?
O42 C48 1.446(5) . ?
O43 H43 0.9500 . ?
O43 C5 1.446(7) . ?
O47 H47 0.8754 . ?
O47 C60 1.446(6) . ?
O48 C62 1.420(5) . ?
C1 C5 1.526(6) . ?
C1 C16 1.531(6) . ?
C1 C26 1.527(5) . ?
C1 C54 1.546(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C13 1.503(8) . ?
C4 C23 1.524(6) . ?
C4 C52 1.542(5) . ?
C4 C60 1.530(6) . ?
C4 C70 1.525(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C66 1.496(6) . ?
C8 C10 1.523(6) . ?
C8 C18 1.539(5) . ?
C8 C24 1.537(5) . ?
C8 C36 1.543(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C39 1.544(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C22 1.536(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C40 1.526(6) . ?
C22 C30 1.523(5) . ?
C22 C40 1.551(6) . ?
C22 C68 1.531(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C51 1.522(6) . ?
C39 C48 1.538(6) . ?
C39 C58 1.520(7) . ?
C39 C62 1.544(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.506(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.519(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
Sn2 Cl2 2.3850(14) . ?
Sn2 Cl16 2.3552(11) . ?
Sn2 Cl17 2.3719(16) . ?
Sn2 O2 2.100(3) . ?
Sn2 O39 2.147(3) . ?
Sn2 O50 2.029(3) . ?
Sn5 Cl7 2.3664(15) . ?
Sn5 Cl15 2.4086(11) . ?
Sn5 Cl18 2.3572(13) . ?
Sn5 O17 2.088(3) . ?
Sn5 O35 2.103(3) . ?
Sn5 O44 2.063(3) . ?
Sn6 Cl3 2.3432(12) . ?
Sn6 Cl9 2.3574(13) . ?
Sn6 Cl12 2.3568(12) . ?
Sn6 O19 2.041(3) . ?
Sn6 O29 2.118(3) . ?
Sn6 O41 2.225(3) . ?
Ti2 O2 2.018(3) . ?
Ti2 O13 1.808(3) . ?
Ti2 O25 1.841(3) . ?
Ti2 O36 1.914(3) . ?
Ti2 O46 2.147(3) . ?
Ti2 O50 2.043(3) . ?
Ti3 O10 2.193(2) 2_677 ?
Ti3 O24 1.996(3) . ?
Ti3 O30 2.011(3) 2_677 ?
Ti3 O31 2.066(3) . ?
Ti3 O36 1.891(3) . ?
Ti3 O44 1.710(3) . ?
Ti7 O7 2.036(3) . ?
Ti7 O9 1.989(3) . ?
Ti7 O10 2.006(3) 2_677 ?
Ti7 O33 1.762(3) . ?
Ti7 O36 2.048(3) . ?
Ti7 O46 1.900(3) . ?
Ti9 O17 2.043(3) . ?
Ti9 O19 2.077(3) . ?
Ti9 O21 1.858(3) . ?
Ti9 O25 1.781(3) . ?
Ti9 O29 2.003(3) . ?
Ti9 O35 1.986(3) . ?
Ti10 O5 1.772(3) . ?
Ti10 O7 1.955(3) . ?
Ti10 O10 1.955(3) . ?
Ti10 O10 2.055(3) 2_677 ?
Ti10 O24 2.011(3) . ?
Ti10 O30 1.992(3) . ?
O2 C64 1.439(5) . ?
O5 C3 1.431(5) . ?
O7 C46 1.457(5) . ?
O9 C28 1.282(5) . ?
O13 C42 1.419(5) . ?
O17 C12 1.437(6) . ?
O19 C41 1.452(6) . ?
O21 C45 1.432(5) . ?
O23 H23 0.8403 . ?
O23 C47 1.420(6) . ?
O24 C34 1.431(5) . ?
O29 C32 1.453(5) . ?
O30 C72 1.441(5) . ?
O31 C28 1.251(5) . ?
O33 C44 1.412(5) . ?
O35 C25 1.451(6) . ?
O39 H39A 0.9500 . ?
O39 H39B 0.9500 . ?
O41 H41 0.9500 . ?
O41 C9 1.455(7) . ?
O46 C50 1.442(5) . ?
O50 H50 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C43 1.527(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C28 1.496(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C20 1.539(7) . ?
C11 C15 1.547(7) . ?
C11 C25 1.536(7) . ?
C11 C41 1.533(7) . ?
C11 C45 1.517(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C20 1.535(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C17 1.524(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C27 1.554(7) . ?
C20 C32 1.534(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C56 1.562(6) . ?
C21 C59 1.532(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C31 1.501(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C43 1.524(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.553(6) . ?
C37 C57 1.489(8) . ?
C38 C42 1.538(7) . ?
C38 C50 1.537(6) . ?
C38 C64 1.534(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.530(7) . ?
C43 C49 1.546(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C56 1.540(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C56 1.517(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C67 1.497(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C56 C72 1.528(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O3 C33 1.392(8) . ?
O3 C35 1.431(10) . ?
O49 C69 1.414(10) . ?
O49 C71 1.476(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C71 1.455(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C69 1.491(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O11 C61 1.412(6) . ?
O11 C63 1.426(7) . ?
O45 C29 1.438(7) . ?
O45 C65 1.439(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C61 1.495(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C65 1.492(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 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
Cl1 Sn1 Cl8 99.67(4) . . ?
Cl1 Sn1 Cl10 94.69(4) . . ?
Cl8 Sn1 Cl10 92.74(4) . . ?
O26 Sn1 Cl1 163.84(9) . . ?
O26 Sn1 Cl8 94.93(9) . . ?
O26 Sn1 Cl10 91.48(8) . . ?
O26 Sn1 O28 85.01(10) . . ?
O26 Sn1 O42 71.15(11) . . ?
O28 Sn1 Cl1 87.79(8) . . ?
O28 Sn1 Cl8 91.20(9) . . ?
O28 Sn1 Cl10 174.93(8) . . ?
O28 Sn1 O42 84.78(11) . . ?
O42 Sn1 Cl1 93.82(8) . . ?
O42 Sn1 Cl8 165.76(8) . . ?
O42 Sn1 Cl10 90.64(8) . . ?
Cl5 Sn3 Cl14 94.96(5) . . ?
Cl13 Sn3 Cl5 97.54(5) . . ?
Cl13 Sn3 Cl14 98.36(4) . . ?
O32 Sn3 Cl5 96.37(9) . . ?
O32 Sn3 Cl13 160.96(8) . . ?
O32 Sn3 Cl14 93.31(8) . . ?
O32 Sn3 O43 79.00(11) . . ?
O37 Sn3 Cl5 90.77(10) . . ?
O37 Sn3 Cl13 94.72(8) . . ?
O37 Sn3 Cl14 164.89(8) . . ?
O37 Sn3 O32 72.13(11) . . ?
O37 Sn3 O43 85.36(13) . . ?
O43 Sn3 Cl5 174.70(9) . . ?
O43 Sn3 Cl13 86.40(9) . . ?
O43 Sn3 Cl14 87.94(10) . . ?
Cl6 Sn4 Cl4 92.99(4) . . ?
Cl6 Sn4 Cl11 101.01(5) . . ?
Cl11 Sn4 Cl4 93.97(5) . . ?
O14 Sn4 Cl4 92.78(7) . . ?
O14 Sn4 Cl6 93.02(7) . . ?
O14 Sn4 Cl11 164.07(8) . . ?
O14 Sn4 O27 85.78(11) . . ?
O27 Sn4 Cl4 176.92(8) . . ?
O27 Sn4 Cl6 84.38(8) . . ?
O27 Sn4 Cl11 88.11(9) . . ?
O40 Sn4 Cl4 94.75(8) . . ?
O40 Sn4 Cl6 162.61(8) . . ?
O40 Sn4 Cl11 93.97(9) . . ?
O40 Sn4 O14 71.09(10) . . ?
O40 Sn4 O27 87.36(11) . . ?
O1 Ti1 Ti4 90.49(7) 2_656 2_656 ?
O1 Ti1 Ti4 42.27(7) . 2_656 ?
O1 Ti1 O1 79.14(11) . 2_656 ?
O1 Ti1 O4 79.45(10) . . ?
O1 Ti1 O8 95.69(11) . . ?
O1 Ti1 O12 151.31(11) . . ?
O4 Ti1 Ti4 37.47(7) . 2_656 ?
O4 Ti1 O1 95.18(11) . 2_656 ?
O4 Ti1 O8 170.97(12) . . ?
O8 Ti1 Ti4 137.93(8) . 2_656 ?
O8 Ti1 O1 76.34(10) . 2_656 ?
O12 Ti1 Ti4 120.78(8) . 2_656 ?
O12 Ti1 O1 78.12(11) . 2_656 ?
O12 Ti1 O4 85.40(10) . . ?
O12 Ti1 O8 95.71(10) . . ?
O22 Ti1 Ti4 102.28(9) . 2_656 ?
O22 Ti1 O1 103.35(12) . . ?
O22 Ti1 O1 163.59(11) . 2_656 ?
O22 Ti1 O4 101.23(12) . . ?
O22 Ti1 O8 87.25(12) . . ?
O22 Ti1 O12 103.42(12) . . ?
O4 Ti4 O1 73.79(10) 2_656 2_656 ?
O4 Ti4 O18 85.29(11) 2_656 . ?
O8 Ti4 O1 73.94(10) . 2_656 ?
O8 Ti4 O4 88.56(11) . 2_656 ?
O8 Ti4 O18 159.67(11) . . ?
O16 Ti4 O1 78.87(10) . 2_656 ?
O16 Ti4 O4 151.66(11) . 2_656 ?
O16 Ti4 O8 91.03(11) . . ?
O16 Ti4 O18 85.36(11) . . ?
O18 Ti4 O1 85.74(10) . 2_656 ?
O28 Ti4 O1 172.80(11) . 2_656 ?
O28 Ti4 O4 101.47(12) . 2_656 ?
O28 Ti4 O8 100.79(12) . . ?
O28 Ti4 O16 106.43(12) . . ?
O28 Ti4 O18 99.41(12) . . ?
O15 Ti5 O26 92.59(12) . . ?
O15 Ti5 O32 91.58(12) . . ?
O15 Ti5 O37 164.70(12) . . ?
O15 Ti5 O42 111.06(12) . . ?
O15 Ti5 O48 94.53(13) . . ?
O26 Ti5 O37 90.64(12) . . ?
O32 Ti5 O26 85.87(12) . . ?
O32 Ti5 O37 73.73(11) . . ?
O42 Ti5 O26 74.55(12) . . ?
O42 Ti5 O32 150.31(12) . . ?
O42 Ti5 O37 84.22(11) . . ?
O48 Ti5 O26 162.78(12) . . ?
O48 Ti5 O32 109.55(13) . . ?
O48 Ti5 O37 86.61(13) . . ?
O48 Ti5 O42 88.26(13) . . ?
O1 Ti6 O12 77.83(11) 2_656 . ?
O1 Ti6 O16 79.99(10) 2_656 . ?
O6 Ti6 O1 156.47(11) . 2_656 ?
O6 Ti6 O12 95.64(11) . . ?
O6 Ti6 O16 76.97(10) . . ?
O6 Ti6 O34 97.76(12) . . ?
O12 Ti6 O16 85.82(11) . . ?
O34 Ti6 O1 86.23(11) . 2_656 ?
O34 Ti6 O12 163.73(11) . . ?
O34 Ti6 O16 88.25(11) . . ?
O38 Ti6 O1 103.18(11) . 2_656 ?
O38 Ti6 O6 98.93(12) . . ?
O38 Ti6 O12 86.69(12) . . ?
O38 Ti6 O16 171.06(13) . . ?
O38 Ti6 O34 100.25(12) . . ?
O14 Ti8 O6 82.63(10) . . ?
O14 Ti8 O40 72.25(11) . . ?
O15 Ti8 O6 170.66(11) . . ?
O15 Ti8 O14 106.69(11) . . ?
O15 Ti8 O16 95.96(11) . . ?
O15 Ti8 O40 90.88(12) . . ?
O16 Ti8 O6 74.95(10) . . ?
O16 Ti8 O14 152.23(11) . . ?
O16 Ti8 O40 91.93(11) . . ?
O20 Ti8 O6 84.11(11) . . ?
O20 Ti8 O14 87.28(12) . . ?
O20 Ti8 O15 96.62(12) . . ?
O20 Ti8 O16 106.18(12) . . ?
O20 Ti8 O40 159.47(12) . . ?
O40 Ti8 O6 91.56(11) . . ?
Ti1 O1 Ti1 100.86(11) . 2_656 ?
Ti1 O1 Ti4 100.61(11) . 2_656 ?
Ti1 O1 Ti4 100.46(11) 2_656 2_656 ?
Ti1 O1 Ti6 150.42(14) . 2_656 ?
Ti6 O1 Ti1 100.56(11) 2_656 2_656 ?
Ti6 O1 Ti4 95.29(10) 2_656 2_656 ?
Ti1 O4 Ti4 105.60(12) . 2_656 ?
C30 O4 Ti1 127.5(2) . . ?
C30 O4 Ti4 123.9(2) . 2_656 ?
Ti6 O6 Ti8 102.48(11) . . ?
C18 O6 Ti6 130.9(2) . . ?
C18 O6 Ti8 120.7(2) . . ?
Ti1 O8 Ti4 108.90(12) . . ?
C23 O8 Ti1 123.9(2) . . ?
C23 O8 Ti4 126.1(2) . . ?
Ti1 O12 Ti6 103.35(12) . . ?
C14 O12 Ti1 124.2(2) . . ?
C14 O12 Ti6 116.6(2) . . ?
Ti8 O14 Sn4 107.42(11) . . ?
C24 O14 Sn4 126.5(2) . . ?
C24 O14 Ti8 122.0(2) . . ?
Ti5 O15 Ti8 173.53(18) . . ?
Ti4 O16 Ti6 103.36(11) . . ?
Ti4 O16 Ti8 148.25(14) . . ?
Ti8 O16 Ti6 105.01(11) . . ?
C6 O18 Ti4 130.5(3) . . ?
C10 O20 Ti8 128.5(2) . . ?
C70 O22 Ti1 141.7(3) . . ?
Ti5 O26 Sn1 107.05(13) . . ?
C26 O26 Sn1 124.2(2) . . ?
C26 O26 Ti5 119.3(2) . . ?
Sn4 O27 H27A 120.0 . . ?
Sn4 O27 H27B 120.0 . . ?
H27A O27 H27B 120.0 . . ?
Ti4 O28 Sn1 171.67(18) . . ?
Ti5 O32 Sn3 107.05(12) . . ?
C16 O32 Sn3 121.3(2) . . ?
C16 O32 Ti5 119.1(2) . . ?
C6 O34 Ti6 129.9(3) . . ?
Sn3 O37 Ti5 107.08(13) . . ?
C58 O37 Sn3 126.4(2) . . ?
C58 O37 Ti5 121.9(3) . . ?
C68 O38 Ti6 141.9(3) . . ?
Sn4 O40 Ti8 108.65(12) . . ?
Sn4 O40 H40 125.7 . . ?
Ti8 O40 H40 125.7 . . ?
Ti5 O42 Sn1 106.99(13) . . ?
C48 O42 Sn1 124.3(2) . . ?
C48 O42 Ti5 121.0(2) . . ?
Sn3 O43 H43 117.8 . . ?
C5 O43 Sn3 124.5(3) . . ?
C5 O43 H43 117.8 . . ?
C60 O47 H47 163.8 . . ?
C62 O48 Ti5 126.8(3) . . ?
C5 C1 C16 111.3(4) . . ?
C5 C1 C26 111.8(4) . . ?
C5 C1 C54 109.0(4) . . ?
C16 C1 C54 105.6(4) . . ?
C26 C1 C16 111.9(4) . . ?
C26 C1 C54 107.0(3) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C2 H2A 109.5 . . ?
C13 C2 H2B 109.5 . . ?
C13 C2 H2C 109.5 . . ?
C23 C4 C52 106.1(3) . . ?
C23 C4 C60 111.1(4) . . ?
C23 C4 C70 109.1(4) . . ?
C60 C4 C52 111.8(3) . . ?
C70 C4 C52 110.2(3) . . ?
C70 C4 C60 108.5(4) . . ?
O43 C5 C1 114.2(4) . . ?
O43 C5 H5A 108.7 . . ?
O43 C5 H5B 108.7 . . ?
C1 C5 H5A 108.7 . . ?
C1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O18 C6 O34 123.9(4) . . ?
O18 C6 C66 118.4(4) . . ?
O34 C6 C66 117.6(4) . . ?
C10 C8 C18 109.9(3) . . ?
C10 C8 C24 110.1(3) . . ?
C10 C8 C36 110.8(3) . . ?
C18 C8 C36 106.6(3) . . ?
C24 C8 C18 109.9(3) . . ?
C24 C8 C36 109.6(3) . . ?
O20 C10 C8 111.8(3) . . ?
O20 C10 H10A 109.3 . . ?
O20 C10 H10B 109.3 . . ?
C8 C10 H10A 109.3 . . ?
C8 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C2 C13 H13A 108.2 . . ?
C2 C13 H13B 108.2 . . ?
C2 C13 C39 116.5(5) . . ?
H13A C13 H13B 107.3 . . ?
C39 C13 H13A 108.2 . . ?
C39 C13 H13B 108.2 . . ?
O12 C14 H14A 109.0 . . ?
O12 C14 H14B 109.0 . . ?
O12 C14 C22 112.8(3) . . ?
H14A C14 H14B 107.8 . . ?
C22 C14 H14A 109.0 . . ?
C22 C14 H14B 109.0 . . ?
O32 C16 C1 113.2(3) . . ?
O32 C16 H16A 108.9 . . ?
O32 C16 H16B 108.9 . . ?
C1 C16 H16A 108.9 . . ?
C1 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
O6 C18 C8 111.4(3) . . ?
O6 C18 H18A 109.3 . . ?
O6 C18 H18B 109.3 . . ?
C8 C18 H18A 109.3 . . ?
C8 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C40 C19 H19A 109.5 . . ?
C40 C19 H19B 109.5 . . ?
C40 C19 H19C 109.5 . . ?
C14 C22 C40 106.0(3) . . ?
C30 C22 C14 110.1(3) . . ?
C30 C22 C40 107.5(3) . . ?
C30 C22 C68 112.9(3) . . ?
C68 C22 C14 111.7(3) . . ?
C68 C22 C40 108.4(3) . . ?
O8 C23 C4 112.2(3) . . ?
O8 C23 H23A 109.2 . . ?
O8 C23 H23B 109.2 . . ?
C4 C23 H23A 109.2 . . ?
C4 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O14 C24 C8 111.6(3) . . ?
O14 C24 H24A 109.3 . . ?
O14 C24 H24B 109.3 . . ?
C8 C24 H24A 109.3 . . ?
C8 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O26 C26 C1 112.1(3) . . ?
O26 C26 H26A 109.2 . . ?
O26 C26 H26B 109.2 . . ?
C1 C26 H26A 109.2 . . ?
C1 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O4 C30 C22 113.9(3) . . ?
O4 C30 H30A 108.8 . . ?
O4 C30 H30B 108.8 . . ?
C22 C30 H30A 108.8 . . ?
C22 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C8 C36 H36A 108.3 . . ?
C8 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C51 C36 C8 115.9(4) . . ?
C51 C36 H36A 108.3 . . ?
C51 C36 H36B 108.3 . . ?
C13 C39 C62 107.2(4) . . ?
C48 C39 C13 108.2(4) . . ?
C48 C39 C62 110.0(4) . . ?
C58 C39 C13 109.5(4) . . ?
C58 C39 C48 111.8(4) . . ?
C58 C39 C62 110.2(4) . . ?
C19 C40 C22 115.4(4) . . ?
C19 C40 H40A 108.4 . . ?
C19 C40 H40B 108.4 . . ?
C22 C40 H40A 108.4 . . ?
C22 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
O42 C48 C39 112.7(3) . . ?
O42 C48 H48A 109.1 . . ?
O42 C48 H48B 109.1 . . ?
C39 C48 H48A 109.1 . . ?
C39 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C36 C51 H51A 109.5 . . ?
C36 C51 H51B 109.5 . . ?
C36 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C4 C52 H52A 108.3 . . ?
C4 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C53 C52 C4 115.8(4) . . ?
C53 C52 H52A 108.3 . . ?
C53 C52 H52B 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C1 C54 H54A 108.3 . . ?
C1 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C55 C54 C1 115.9(4) . . ?
C55 C54 H54A 108.3 . . ?
C55 C54 H54B 108.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O37 C58 C39 111.5(3) . . ?
O37 C58 H58A 109.3 . . ?
O37 C58 H58B 109.3 . . ?
C39 C58 H58A 109.3 . . ?
C39 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
O47 C60 C4 112.5(4) . . ?
O47 C60 H60A 109.1 . . ?
O47 C60 H60B 109.1 . . ?
C4 C60 H60A 109.1 . . ?
C4 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
O48 C62 C39 111.4(4) . . ?
O48 C62 H62A 109.3 . . ?
O48 C62 H62B 109.3 . . ?
C39 C62 H62A 109.3 . . ?
C39 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C6 C66 H66A 109.5 . . ?
C6 C66 H66B 109.5 . . ?
C6 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O38 C68 C22 113.4(3) . . ?
O38 C68 H68A 108.9 . . ?
O38 C68 H68B 108.9 . . ?
C22 C68 H68A 108.9 . . ?
C22 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
O22 C70 C4 111.6(3) . . ?
O22 C70 H70A 109.3 . . ?
O22 C70 H70B 109.3 . . ?
C4 C70 H70A 109.3 . . ?
C4 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
Cl16 Sn2 Cl2 91.84(5) . . ?
Cl16 Sn2 Cl17 99.45(5) . . ?
Cl17 Sn2 Cl2 93.44(7) . . ?
O2 Sn2 Cl2 94.67(9) . . ?
O2 Sn2 Cl16 94.38(8) . . ?
O2 Sn2 Cl17 163.72(9) . . ?
O2 Sn2 O39 85.05(11) . . ?
O39 Sn2 Cl2 176.29(9) . . ?
O39 Sn2 Cl16 84.50(9) . . ?
O39 Sn2 Cl17 87.75(10) . . ?
O50 Sn2 Cl2 95.75(9) . . ?
O50 Sn2 Cl16 164.00(9) . . ?
O50 Sn2 Cl17 94.14(10) . . ?
O50 Sn2 O2 71.01(11) . . ?
O50 Sn2 O39 87.66(12) . . ?
Cl7 Sn5 Cl15 91.33(5) . . ?
Cl18 Sn5 Cl7 99.91(6) . . ?
Cl18 Sn5 Cl15 94.80(5) . . ?
O17 Sn5 Cl7 95.18(10) . . ?
O17 Sn5 Cl15 87.46(8) . . ?
O17 Sn5 Cl18 164.67(10) . . ?
O17 Sn5 O35 71.05(12) . . ?
O35 Sn5 Cl7 166.09(9) . . ?
O35 Sn5 Cl15 90.11(8) . . ?
O35 Sn5 Cl18 93.75(9) . . ?
O44 Sn5 Cl7 90.58(9) . . ?
O44 Sn5 Cl15 173.99(8) . . ?
O44 Sn5 Cl18 90.49(8) . . ?
O44 Sn5 O17 86.69(11) . . ?
O44 Sn5 O35 86.68(11) . . ?
Cl3 Sn6 Cl9 98.97(5) . . ?
Cl3 Sn6 Cl12 98.18(5) . . ?
Cl12 Sn6 Cl9 96.65(4) . . ?
O19 Sn6 Cl3 94.15(9) . . ?
O19 Sn6 Cl9 163.11(9) . . ?
O19 Sn6 Cl12 91.94(10) . . ?
O19 Sn6 O29 71.35(11) . . ?
O19 Sn6 O41 81.48(13) . . ?
O29 Sn6 Cl3 160.88(8) . . ?
O29 Sn6 Cl9 93.39(8) . . ?
O29 Sn6 Cl12 94.78(8) . . ?
O29 Sn6 O41 78.39(11) . . ?
O41 Sn6 Cl3 87.37(9) . . ?
O41 Sn6 Cl9 88.51(10) . . ?
O41 Sn6 Cl12 171.71(9) . . ?
O2 Ti2 O46 81.84(11) . . ?
O2 Ti2 O50 72.40(12) . . ?
O13 Ti2 O2 87.75(13) . . ?
O13 Ti2 O25 94.67(13) . . ?
O13 Ti2 O36 106.45(13) . . ?
O13 Ti2 O46 82.70(12) . . ?
O13 Ti2 O50 160.15(13) . . ?
O25 Ti2 O2 107.33(12) . . ?
O25 Ti2 O36 97.66(12) . . ?
O25 Ti2 O46 170.41(13) . . ?
O25 Ti2 O50 91.70(13) . . ?
O36 Ti2 O2 150.20(12) . . ?
O36 Ti2 O46 74.41(11) . . ?
O36 Ti2 O50 91.26(12) . . ?
O50 Ti2 O46 93.83(12) . . ?
O24 Ti3 O10 73.46(10) . 2_677 ?
O24 Ti3 O30 88.46(12) . 2_677 ?
O24 Ti3 O31 159.74(11) . . ?
O30 Ti3 O10 73.39(10) 2_677 2_677 ?
O30 Ti3 O31 85.28(12) 2_677 . ?
O31 Ti3 O10 86.29(11) . 2_677 ?
O36 Ti3 O10 79.41(10) . 2_677 ?
O36 Ti3 O24 91.70(12) . . ?
O36 Ti3 O30 151.56(11) . 2_677 ?
O36 Ti3 O31 84.83(12) . . ?
O44 Ti3 O10 172.36(12) . 2_677 ?
O44 Ti3 O24 102.03(13) . . ?
O44 Ti3 O30 100.60(12) . 2_677 ?
O44 Ti3 O31 98.06(13) . . ?
O44 Ti3 O36 107.15(13) . . ?
O7 Ti7 O36 87.89(11) . . ?
O9 Ti7 O7 164.81(12) . . ?
O9 Ti7 O10 87.31(12) . 2_677 ?
O9 Ti7 O36 86.60(12) . . ?
O10 Ti7 O7 77.82(11) 2_677 . ?
O10 Ti7 O36 80.49(11) 2_677 . ?
O33 Ti7 O7 87.50(13) . . ?
O33 Ti7 O9 98.84(14) . . ?
O33 Ti7 O10 102.43(12) . 2_677 ?
O33 Ti7 O36 173.89(14) . . ?
O33 Ti7 O46 99.13(13) . . ?
O46 Ti7 O7 92.66(12) . . ?
O46 Ti7 O9 99.87(13) . . ?
O46 Ti7 O10 155.94(11) . 2_677 ?
O46 Ti7 O36 77.08(11) . . ?
O17 Ti9 O19 91.65(13) . . ?
O21 Ti9 O17 163.09(13) . . ?
O21 Ti9 O19 86.55(13) . . ?
O21 Ti9 O29 109.33(13) . . ?
O21 Ti9 O35 88.72(14) . . ?
O25 Ti9 O17 92.23(13) . . ?
O25 Ti9 O19 165.82(13) . . ?
O25 Ti9 O21 93.59(13) . . ?
O25 Ti9 O29 93.71(12) . . ?
O25 Ti9 O35 111.34(12) . . ?
O29 Ti9 O17 86.09(12) . . ?
O29 Ti9 O19 72.96(12) . . ?
O35 Ti9 O17 74.37(13) . . ?
O35 Ti9 O19 82.84(11) . . ?
O35 Ti9 O29 148.39(13) . . ?
O5 Ti10 Ti3 101.14(10) . 2_677 ?
O5 Ti10 O7 104.47(14) . . ?
O5 Ti10 O10 102.00(13) . . ?
O5 Ti10 O10 163.75(12) . 2_677 ?
O5 Ti10 O24 87.52(12) . . ?
O5 Ti10 O30 100.64(13) . . ?
O7 Ti10 Ti3 120.03(8) . 2_677 ?
O7 Ti10 O10 78.52(11) . 2_677 ?
O7 Ti10 O24 96.35(11) . . ?
O7 Ti10 O30 84.90(11) . . ?
O10 Ti10 Ti3 42.31(7) . 2_677 ?
O10 Ti10 Ti3 90.70(8) 2_677 2_677 ?
O10 Ti10 O7 151.19(12) . . ?
O10 Ti10 O10 79.27(11) . 2_677 ?
O10 Ti10 O24 95.96(11) . . ?
O10 Ti10 O30 79.20(11) . . ?
O24 Ti10 Ti3 138.23(9) . 2_677 ?
O24 Ti10 O10 76.26(11) . 2_677 ?
O30 Ti10 Ti3 37.15(8) . 2_677 ?
O30 Ti10 O10 95.51(11) . 2_677 ?
O30 Ti10 O24 171.19(12) . . ?
Ti2 O2 Sn2 107.28(13) . . ?
C64 O2 Sn2 127.1(3) . . ?
C64 O2 Ti2 121.9(3) . . ?
C3 O5 Ti10 140.0(3) . . ?
Ti10 O7 Ti7 103.02(13) . . ?
C46 O7 Ti7 114.5(3) . . ?
C46 O7 Ti10 126.7(2) . . ?
C28 O9 Ti7 129.8(3) . . ?
Ti7 O10 Ti3 94.67(10) 2_677 2_677 ?
Ti7 O10 Ti10 100.59(12) 2_677 2_677 ?
Ti10 O10 Ti3 100.80(11) . 2_677 ?
Ti10 O10 Ti3 100.59(11) 2_677 2_677 ?
Ti10 O10 Ti7 150.77(15) . 2_677 ?
Ti10 O10 Ti10 100.72(11) . 2_677 ?
C42 O13 Ti2 128.6(3) . . ?
Ti9 O17 Sn5 106.34(15) . . ?
C12 O17 Sn5 125.8(2) . . ?
C12 O17 Ti9 119.9(3) . . ?
Sn6 O19 Ti9 107.90(13) . . ?
C41 O19 Sn6 125.0(2) . . ?
C41 O19 Ti9 122.7(3) . . ?
C45 O21 Ti9 126.0(3) . . ?
C47 O23 H23 108.7 . . ?
Ti3 O24 Ti10 109.34(12) . . ?
C34 O24 Ti3 123.8(2) . . ?
C34 O24 Ti10 125.5(2) . . ?
Ti9 O25 Ti2 168.98(18) . . ?
Ti9 O29 Sn6 107.76(13) . . ?
C32 O29 Sn6 121.8(2) . . ?
C32 O29 Ti9 118.4(2) . . ?
Ti10 O30 Ti3 106.10(12) . 2_677 ?
C72 O30 Ti3 124.0(2) . 2_677 ?
C72 O30 Ti10 127.7(2) . . ?
C28 O31 Ti3 129.3(3) . . ?
C44 O33 Ti7 142.1(3) . . ?
Ti9 O35 Sn5 107.92(15) . . ?
C25 O35 Sn5 125.9(3) . . ?
C25 O35 Ti9 120.5(3) . . ?
Ti2 O36 Ti7 105.37(12) . . ?
Ti3 O36 Ti2 149.11(15) . . ?
Ti3 O36 Ti7 103.27(12) . . ?
Sn2 O39 H39A 120.0 . . ?
Sn2 O39 H39B 120.0 . . ?
H39A O39 H39B 120.0 . . ?
Sn6 O41 H41 118.9 . . ?
C9 O41 Sn6 122.2(3) . . ?
C9 O41 H41 118.9 . . ?
Ti3 O44 Sn5 171.05(18) . . ?
Ti7 O46 Ti2 102.13(12) . . ?
C50 O46 Ti2 121.5(2) . . ?
C50 O46 Ti7 131.0(3) . . ?
Sn2 O50 Ti2 109.07(14) . . ?
Sn2 O50 H50 125.5 . . ?
Ti2 O50 H50 125.5 . . ?
O5 C3 H3A 109.3 . . ?
O5 C3 H3B 109.3 . . ?
O5 C3 C43 111.6(4) . . ?
H3A C3 H3B 108.0 . . ?
C43 C3 H3A 109.3 . . ?
C43 C3 H3B 109.3 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C28 C7 H7A 109.5 . . ?
C28 C7 H7B 109.5 . . ?
C28 C7 H7C 109.5 . . ?
O41 C9 H9A 108.4 . . ?
O41 C9 H9B 108.4 . . ?
O41 C9 C20 115.4(4) . . ?
H9A C9 H9B 107.5 . . ?
C20 C9 H9A 108.4 . . ?
C20 C9 H9B 108.4 . . ?
C25 C11 C15 106.3(4) . . ?
C41 C11 C15 109.2(4) . . ?
C41 C11 C25 110.6(5) . . ?
C45 C11 C15 109.1(5) . . ?
C45 C11 C25 110.7(4) . . ?
C45 C11 C41 110.8(4) . . ?
O17 C12 H12A 109.5 . . ?
O17 C12 H12B 109.5 . . ?
O17 C12 C20 110.8(3) . . ?
H12A C12 H12B 108.1 . . ?
C20 C12 H12A 109.5 . . ?
C20 C12 H12B 109.5 . . ?
C11 C15 H15A 108.4 . . ?
C11 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C17 C15 C11 115.7(4) . . ?
C17 C15 H15A 108.4 . . ?
C17 C15 H15B 108.4 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C20 C27 109.2(4) . . ?
C12 C20 C9 110.7(4) . . ?
C12 C20 C27 105.2(4) . . ?
C32 C20 C9 113.0(4) . . ?
C32 C20 C12 110.9(4) . . ?
C32 C20 C27 107.5(4) . . ?
H21A C21 H21B 107.4 . . ?
C56 C21 H21A 108.3 . . ?
C56 C21 H21B 108.3 . . ?
C59 C21 H21A 108.3 . . ?
C59 C21 H21B 108.3 . . ?
C59 C21 C56 115.8(4) . . ?
O35 C25 C11 113.1(3) . . ?
O35 C25 H25A 109.0 . . ?
O35 C25 H25B 109.0 . . ?
C11 C25 H25A 109.0 . . ?
C11 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C20 C27 H27C 108.2 . . ?
C20 C27 H27D 108.2 . . ?
H27C C27 H27D 107.4 . . ?
C31 C27 C20 116.3(4) . . ?
C31 C27 H27C 108.2 . . ?
C31 C27 H27D 108.2 . . ?
O9 C28 C7 117.0(4) . . ?
O31 C28 O9 124.5(4) . . ?
O31 C28 C7 118.6(4) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O29 C32 C20 112.5(4) . . ?
O29 C32 H32A 109.1 . . ?
O29 C32 H32B 109.1 . . ?
C20 C32 H32A 109.1 . . ?
C20 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
O24 C34 H34A 109.1 . . ?
O24 C34 H34B 109.1 . . ?
O24 C34 C43 112.7(4) . . ?
H34A C34 H34B 107.8 . . ?
C43 C34 H34A 109.1 . . ?
C43 C34 H34B 109.1 . . ?
H37A C37 H37B 107.3 . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
C57 C37 H37A 108.2 . . ?
C57 C37 H37B 108.2 . . ?
C57 C37 C38 116.5(5) . . ?
C42 C38 C37 107.8(4) . . ?
C50 C38 C37 109.8(3) . . ?
C50 C38 C42 108.7(4) . . ?
C64 C38 C37 109.1(4) . . ?
C64 C38 C42 110.3(4) . . ?
C64 C38 C50 111.0(4) . . ?
O19 C41 C11 109.8(3) . . ?
O19 C41 H41A 109.7 . . ?
O19 C41 H41B 109.7 . . ?
C11 C41 H41A 109.7 . . ?
C11 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O13 C42 C38 111.9(4) . . ?
O13 C42 H42A 109.2 . . ?
O13 C42 H42B 109.2 . . ?
C38 C42 H42A 109.2 . . ?
C38 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C3 C43 C47 108.5(4) . . ?
C3 C43 C49 108.6(4) . . ?
C34 C43 C3 110.2(4) . . ?
C34 C43 C47 110.8(4) . . ?
C34 C43 C49 107.1(4) . . ?
C47 C43 C49 111.6(4) . . ?
O33 C44 H44A 108.9 . . ?
O33 C44 H44B 108.9 . . ?
O33 C44 C56 113.2(3) . . ?
H44A C44 H44B 107.8 . . ?
C56 C44 H44A 108.9 . . ?
C56 C44 H44B 108.9 . . ?
O21 C45 C11 112.0(4) . . ?
O21 C45 H45A 109.2 . . ?
O21 C45 H45B 109.2 . . ?
C11 C45 H45A 109.2 . . ?
C11 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
O7 C46 H46A 109.1 . . ?
O7 C46 H46B 109.1 . . ?
O7 C46 C56 112.4(3) . . ?
H46A C46 H46B 107.9 . . ?
C56 C46 H46A 109.1 . . ?
C56 C46 H46B 109.1 . . ?
O23 C47 C43 113.7(4) . . ?
O23 C47 H47A 108.8 . . ?
O23 C47 H47B 108.8 . . ?
C43 C47 H47A 108.8 . . ?
C43 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C43 C49 H49A 108.0 . . ?
C43 C49 H49B 108.0 . . ?
H49A C49 H49B 107.3 . . ?
C67 C49 C43 117.1(5) . . ?
C67 C49 H49A 108.0 . . ?
C67 C49 H49B 108.0 . . ?
O46 C50 C38 109.9(3) . . ?
O46 C50 H50A 109.7 . . ?
O46 C50 H50B 109.7 . . ?
C38 C50 H50A 109.7 . . ?
C38 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C44 C56 C21 107.9(4) . . ?
C46 C56 C21 109.8(4) . . ?
C46 C56 C44 112.8(4) . . ?
C46 C56 C72 110.0(4) . . ?
C72 C56 C21 104.3(3) . . ?
C72 C56 C44 111.6(4) . . ?
C37 C57 H57A 109.5 . . ?
C37 C57 H57B 109.5 . . ?
C37 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C21 C59 H59A 109.5 . . ?
C21 C59 H59B 109.5 . . ?
C21 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O2 C64 C38 111.4(3) . . ?
O2 C64 H64A 109.3 . . ?
O2 C64 H64B 109.3 . . ?
C38 C64 H64A 109.3 . . ?
C38 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C49 C67 H67A 109.5 . . ?
C49 C67 H67B 109.5 . . ?
C49 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O30 C72 C56 114.6(3) . . ?
O30 C72 H72A 108.6 . . ?
O30 C72 H72B 108.6 . . ?
C56 C72 H72A 108.6 . . ?
C56 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C33 O3 C35 109.0(6) . . ?
C69 O49 C71 109.7(6) . . ?
O3 C33 H33A 109.7 . . ?
O3 C33 H33B 109.7 . . ?
O3 C33 C71 110.0(7) . . ?
H33A C33 H33B 108.2 . . ?
C71 C33 H33A 109.7 . . ?
C71 C33 H33B 109.7 . . ?
O3 C35 H35A 109.7 . . ?
O3 C35 H35B 109.7 . . ?
O3 C35 C69 109.9(8) . . ?
H35A C35 H35B 108.2 . . ?
C69 C35 H35A 109.7 . . ?
C69 C35 H35B 109.7 . . ?
O49 C69 C35 108.5(8) . . ?
O49 C69 H69A 110.0 . . ?
O49 C69 H69B 110.0 . . ?
C35 C69 H69A 110.0 . . ?
C35 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
O49 C71 H71A 109.9 . . ?
O49 C71 H71B 109.9 . . ?
C33 C71 O49 109.1(7) . . ?
C33 C71 H71A 109.9 . . ?
C33 C71 H71B 109.9 . . ?
H71A C71 H71B 108.3 . . ?
C61 O11 C63 110.2(5) . . ?
C29 O45 C65 108.2(5) . . ?
O45 C29 H29A 109.6 . . ?
O45 C29 H29B 109.6 . . ?
O45 C29 C61 110.5(5) . . ?
H29A C29 H29B 108.1 . . ?
C61 C29 H29A 109.6 . . ?
C61 C29 H29B 109.6 . . ?
O11 C61 C29 111.1(5) . . ?
O11 C61 H61A 109.4 . . ?
O11 C61 H61B 109.4 . . ?
C29 C61 H61A 109.4 . . ?
C29 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
O11 C63 H63A 109.6 . . ?
O11 C63 H63B 109.6 . . ?
O11 C63 C65 110.4(6) . . ?
H63A C63 H63B 108.1 . . ?
C65 C63 H63A 109.6 . . ?
C65 C63 H63B 109.6 . . ?
O45 C65 C63 111.1(6) . . ?
O45 C65 H65A 109.4 . . ?
O45 C65 H65B 109.4 . . ?
C63 C65 H65A 109.4 . . ?
C63 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O26 C26 C1 -153.8(3) . . . . ?
Sn1 O42 C48 C39 129.5(3) . . . . ?
Sn3 O32 C16 C1 72.9(4) . . . . ?
Sn3 O37 C58 C39 145.5(3) . . . . ?
Sn3 O43 C5 C1 -57.4(5) . . . . ?
Sn4 O14 C24 C8 -130.8(3) . . . . ?
Ti1 O4 C30 C22 52.1(4) . . . . ?
Ti1 O8 C23 C4 -51.1(5) . . . . ?
Ti1 O12 C14 C22 -63.3(4) . . . . ?
Ti1 O22 C70 C4 21.3(6) . . . . ?
Ti4 Ti1 O22 C70 136.6(4) 2_656 . . . ?
Ti4 O4 C30 C22 -150.3(3) 2_656 . . . ?
Ti4 O8 C23 C4 141.8(3) . . . . ?
Ti4 O18 C6 O34 -0.5(6) . . . . ?
Ti4 O18 C6 C66 178.7(3) . . . . ?
Ti5 O26 C26 C1 64.1(4) . . . . ?
Ti5 O32 C16 C1 -64.1(4) . . . . ?
Ti5 O37 C58 C39 -7.3(5) . . . . ?
Ti5 O42 C48 C39 -15.9(5) . . . . ?
Ti5 O48 C62 C39 -12.0(5) . . . . ?
Ti6 O6 C18 C8 -129.7(3) . . . . ?
Ti6 O12 C14 C22 67.3(4) . . . . ?
Ti6 O34 C6 O18 6.4(6) . . . . ?
Ti6 O34 C6 C66 -172.8(3) . . . . ?
Ti6 O38 C68 C22 -24.3(6) . . . . ?
Ti8 O6 C18 C8 18.4(4) . . . . ?
Ti8 O14 C24 C8 23.5(4) . . . . ?
Ti8 O20 C10 C8 17.4(4) . . . . ?
O1 Ti1 O22 C70 -3.8(7) 2_656 . . . ?
O1 Ti1 O22 C70 93.2(4) . . . . ?
O1 Ti6 O38 C68 97.6(4) 2_656 . . . ?
O4 Ti1 O22 C70 174.9(4) . . . . ?
O6 Ti6 O38 C68 -74.2(4) . . . . ?
O6 Ti8 O20 C10 33.3(3) . . . . ?
O8 Ti1 O22 C70 -2.0(4) . . . . ?
O12 Ti1 O22 C70 -97.2(4) . . . . ?
O12 Ti6 O38 C68 21.0(4) . . . . ?
O12 C14 C22 C30 62.3(4) . . . . ?
O12 C14 C22 C40 178.2(3) . . . . ?
O12 C14 C22 C68 -63.9(4) . . . . ?
O14 Ti8 O20 C10 -49.6(3) . . . . ?
O15 Ti5 O48 C62 160.1(3) . . . . ?
O15 Ti8 O20 C10 -156.1(3) . . . . ?
O16 Ti8 O20 C10 105.7(3) . . . . ?
O26 Ti5 O48 C62 46.0(6) . . . . ?
O32 Ti5 O48 C62 -106.6(3) . . . . ?
O34 Ti6 O38 C68 -173.9(4) . . . . ?
O37 Ti5 O48 C62 -35.2(3) . . . . ?
O40 Ti8 O20 C10 -45.3(5) . . . . ?
O42 Ti5 O48 C62 49.1(3) . . . . ?
C2 C13 C39 C48 69.0(6) . . . . ?
C2 C13 C39 C58 -53.0(6) . . . . ?
C2 C13 C39 C62 -172.5(5) . . . . ?
C5 C1 C16 O32 -63.7(5) . . . . ?
C5 C1 C26 O26 63.7(5) . . . . ?
C5 C1 C54 C55 55.4(5) . . . . ?
C10 C8 C18 O6 47.3(4) . . . . ?
C10 C8 C24 O14 -69.5(4) . . . . ?
C10 C8 C36 C51 -73.7(5) . . . . ?
C13 C39 C48 O42 -175.6(4) . . . . ?
C13 C39 C58 O37 -173.5(4) . . . . ?
C13 C39 C62 O48 -171.4(4) . . . . ?
C14 C22 C30 O4 -56.2(5) . . . . ?
C14 C22 C40 C19 174.2(4) . . . . ?
C14 C22 C68 O38 37.6(5) . . . . ?
C16 C1 C5 O43 56.1(5) . . . . ?
C16 C1 C26 O26 -61.9(5) . . . . ?
C16 C1 C54 C55 175.0(4) . . . . ?
C18 C8 C10 O20 -70.8(4) . . . . ?
C18 C8 C24 O14 51.6(4) . . . . ?
C18 C8 C36 C51 166.8(4) . . . . ?
C23 C4 C52 C53 178.4(4) . . . . ?
C23 C4 C60 O47 -54.8(5) . . . . ?
C23 C4 C70 O22 -51.4(4) . . . . ?
C24 C8 C10 O20 50.4(4) . . . . ?
C24 C8 C18 O6 -74.0(4) . . . . ?
C24 C8 C36 C51 47.9(5) . . . . ?
C26 C1 C5 O43 -69.8(5) . . . . ?
C26 C1 C16 O32 62.1(4) . . . . ?
C26 C1 C54 C55 -65.7(5) . . . . ?
C30 C22 C40 C19 -68.1(5) . . . . ?
C30 C22 C68 O38 -87.1(4) . . . . ?
C36 C8 C10 O20 171.7(3) . . . . ?
C36 C8 C18 O6 167.3(3) . . . . ?
C36 C8 C24 O14 168.4(3) . . . . ?
C40 C22 C30 O4 -171.2(3) . . . . ?
C40 C22 C68 O38 154.0(3) . . . . ?
C48 C39 C58 O37 66.7(5) . . . . ?
C48 C39 C62 O48 -54.1(5) . . . . ?
C52 C4 C23 O8 -173.2(3) . . . . ?
C52 C4 C60 O47 63.6(5) . . . . ?
C52 C4 C70 O22 -167.5(3) . . . . ?
C54 C1 C5 O43 172.1(4) . . . . ?
C54 C1 C16 O32 178.2(3) . . . . ?
C54 C1 C26 O26 -177.1(4) . . . . ?
C58 C39 C48 O42 -55.0(5) . . . . ?
C58 C39 C62 O48 69.5(5) . . . . ?
C60 C4 C23 O8 -51.4(5) . . . . ?
C60 C4 C52 C53 57.1(6) . . . . ?
C60 C4 C70 O22 69.8(5) . . . . ?
C62 C39 C48 O42 67.7(5) . . . . ?
C62 C39 C58 O37 -55.8(5) . . . . ?
C68 C22 C30 O4 69.3(4) . . . . ?
C68 C22 C40 C19 54.2(5) . . . . ?
C70 C4 C23 O8 68.1(5) . . . . ?
C70 C4 C52 C53 -63.6(5) . . . . ?
C70 C4 C60 O47 -174.8(4) . . . . ?
Sn2 O2 C64 C38 -129.5(3) . . . . ?
Sn5 O17 C12 C20 -151.1(3) . . . . ?
Sn5 O35 C25 C11 131.2(3) . . . . ?
Sn6 O19 C41 C11 144.1(3) . . . . ?
Sn6 O29 C32 C20 72.3(4) . . . . ?
Sn6 O41 C9 C20 -58.7(5) . . . . ?
Ti2 O2 C64 C38 26.1(5) . . . . ?
Ti2 O13 C42 C38 19.7(5) . . . . ?
Ti2 O46 C50 C38 19.5(5) . . . . ?
Ti3 Ti10 O5 C3 130.1(4) 2_677 . . . ?
Ti3 O24 C34 C43 147.0(3) . . . . ?
Ti3 O30 C72 C56 -148.0(3) 2_677 . . . ?
Ti3 O31 C28 O9 -7.6(6) . . . . ?
Ti3 O31 C28 C7 171.0(3) . . . . ?
Ti7 O7 C46 C56 69.6(4) . . . . ?
Ti7 O9 C28 O31 11.4(6) . . . . ?
Ti7 O9 C28 C7 -167.2(3) . . . . ?
Ti7 O33 C44 C56 -17.5(7) . . . . ?
Ti7 O46 C50 C38 -129.6(3) . . . . ?
Ti9 O17 C12 C20 64.4(4) . . . . ?
Ti9 O19 C41 C11 -9.3(5) . . . . ?
Ti9 O21 C45 C11 -15.4(5) . . . . ?
Ti9 O29 C32 C20 -65.7(4) . . . . ?
Ti9 O35 C25 C11 -19.0(5) . . . . ?
Ti10 O5 C3 C43 29.2(7) . . . . ?
Ti10 O7 C46 C56 -60.8(5) . . . . ?
Ti10 O24 C34 C43 -47.8(5) . . . . ?
Ti10 O30 C72 C56 51.4(5) . . . . ?
O2 Ti2 O13 C42 -49.9(3) . . . . ?
O2 Ti2 O25 Ti9 88.5(10) . . . . ?
O5 C3 C43 C34 -53.4(5) . . . . ?
O5 C3 C43 C47 68.0(5) . . . . ?
O5 C3 C43 C49 -170.4(4) . . . . ?
O7 Ti7 O33 C44 17.7(5) . . . . ?
O7 Ti7 O46 Ti2 94.48(13) . . . . ?
O7 Ti7 O46 C50 -112.1(4) . . . . ?
O7 Ti10 O5 C3 -104.6(4) . . . . ?
O7 C46 C56 C21 175.3(4) . . . . ?
O7 C46 C56 C44 -64.3(5) . . . . ?
O7 C46 C56 C72 61.0(5) . . . . ?
O9 Ti7 O33 C44 -176.2(4) . . . . ?
O9 Ti7 O46 Ti2 -76.91(14) . . . . ?
O9 Ti7 O46 C50 76.5(4) . . . . ?
O10 Ti3 O36 Ti2 -168.8(3) 2_677 . . . ?
O10 Ti3 O36 Ti7 -11.18(11) 2_677 . . . ?
O10 Ti7 O33 C44 94.7(5) 2_677 . . . ?
O10 Ti7 O46 Ti2 28.9(4) 2_677 . . . ?
O10 Ti7 O46 C50 -177.7(3) 2_677 . . . ?
O10 Ti10 O5 C3 -5.9(8) 2_677 . . . ?
O10 Ti10 O5 C3 86.9(4) . . . . ?
O13 Ti2 O25 Ti9 177.6(9) . . . . ?
O17 Ti9 O21 C45 51.6(6) . . . . ?
O17 Ti9 O25 Ti2 122.1(10) . . . . ?
O17 C12 C20 C9 61.9(5) . . . . ?
O17 C12 C20 C27 179.7(4) . . . . ?
O17 C12 C20 C32 -64.3(5) . . . . ?
O19 Ti9 O21 C45 -32.7(3) . . . . ?
O19 Ti9 O25 Ti2 -132.1(8) . . . . ?
O21 Ti9 O25 Ti2 -42.0(10) . . . . ?
O24 Ti3 O36 Ti2 118.3(3) . . . . ?
O24 Ti3 O36 Ti7 -84.00(13) . . . . ?
O24 Ti10 O5 C3 -8.7(4) . . . . ?
O24 C34 C43 C3 65.0(5) . . . . ?
O24 C34 C43 C47 -55.1(5) . . . . ?
O24 C34 C43 C49 -177.1(4) . . . . ?
O25 Ti2 O13 C42 -157.1(3) . . . . ?
O25 Ti9 O21 C45 161.5(3) . . . . ?
O29 Ti9 O21 C45 -103.3(3) . . . . ?
O29 Ti9 O25 Ti2 -151.6(9) . . . . ?
O30 Ti3 O36 Ti2 -151.8(3) 2_677 . . . ?
O30 Ti3 O36 Ti7 5.9(3) 2_677 . . . ?
O30 Ti10 O5 C3 168.0(4) . . . . ?
O31 Ti3 O36 Ti2 -81.7(3) . . . . ?
O31 Ti3 O36 Ti7 76.00(13) . . . . ?
O33 Ti7 O46 Ti2 -177.62(14) . . . . ?
O33 Ti7 O46 C50 -24.2(4) . . . . ?
O33 C44 C56 C21 155.3(4) . . . . ?
O33 C44 C56 C46 33.7(5) . . . . ?
O33 C44 C56 C72 -90.8(4) . . . . ?
O35 Ti9 O21 C45 50.2(3) . . . . ?
O35 Ti9 O25 Ti2 48.0(10) . . . . ?
O36 Ti2 O13 C42 103.5(3) . . . . ?
O36 Ti2 O25 Ti9 -75.1(10) . . . . ?
O36 Ti7 O46 Ti2 7.26(12) . . . . ?
O36 Ti7 O46 C50 160.7(4) . . . . ?
O41 C9 C20 C12 -70.7(5) . . . . ?
O41 C9 C20 C27 173.9(4) . . . . ?
O41 C9 C20 C32 54.3(5) . . . . ?
O44 Ti3 O36 Ti2 15.2(4) . . . . ?
O44 Ti3 O36 Ti7 172.86(13) . . . . ?
O46 Ti2 O13 C42 32.2(3) . . . . ?
O46 Ti7 O33 C44 -74.6(5) . . . . ?
O50 Ti2 O13 C42 -48.8(6) . . . . ?
O50 Ti2 O25 Ti9 16.4(10) . . . . ?
C3 C43 C47 O23 -172.1(4) . . . . ?
C3 C43 C49 C67 -52.0(7) . . . . ?
C9 C20 C27 C31 -54.4(6) . . . . ?
C9 C20 C32 O29 -59.2(5) . . . . ?
C12 C20 C27 C31 -173.2(5) . . . . ?
C12 C20 C32 O29 65.7(5) . . . . ?
C15 C11 C25 O35 -173.2(4) . . . . ?
C15 C11 C41 O19 -175.1(4) . . . . ?
C15 C11 C45 O21 -167.6(4) . . . . ?
C21 C56 C72 O30 -175.1(4) . . . . ?
C25 C11 C15 C17 -167.6(6) . . . . ?
C25 C11 C41 O19 68.3(5) . . . . ?
C25 C11 C45 O21 -51.0(5) . . . . ?
C27 C20 C32 O29 -179.8(3) . . . . ?
C32 C20 C27 C31 68.5(6) . . . . ?
C34 C43 C47 O23 -51.0(5) . . . . ?
C34 C43 C49 C67 -170.9(5) . . . . ?
C37 C38 C42 O13 167.3(3) . . . . ?
C37 C38 C50 O46 164.8(4) . . . . ?
C37 C38 C64 O2 172.2(4) . . . . ?
C41 C11 C15 C17 73.1(7) . . . . ?
C41 C11 C25 O35 -54.8(5) . . . . ?
C41 C11 C45 O21 72.2(5) . . . . ?
C42 C38 C50 O46 47.1(5) . . . . ?
C42 C38 C64 O2 -69.6(5) . . . . ?
C44 C56 C72 O30 68.7(5) . . . . ?
C45 C11 C15 C17 -48.2(7) . . . . ?
C45 C11 C25 O35 68.5(5) . . . . ?
C45 C11 C41 O19 -54.9(5) . . . . ?
C46 C56 C72 O30 -57.4(5) . . . . ?
C47 C43 C49 C67 67.7(6) . . . . ?
C49 C43 C47 O23 68.2(5) . . . . ?
C50 C38 C42 O13 -73.7(4) . . . . ?
C50 C38 C64 O2 51.0(5) . . . . ?
C57 C37 C38 C42 177.0(4) . . . . ?
C57 C37 C38 C50 58.7(6) . . . . ?
C57 C37 C38 C64 -63.2(5) . . . . ?
C59 C21 C56 C44 -67.9(6) . . . . ?
C59 C21 C56 C46 55.5(6) . . . . ?
C59 C21 C56 C72 173.4(5) . . . . ?
C64 C38 C42 O13 48.2(4) . . . . ?
C64 C38 C50 O46 -74.5(5) . . . . ?
O3 C33 C71 O49 -60.5(10) . . . . ?
O3 C35 C69 O49 60.0(12) . . . . ?
C33 O3 C35 C69 -61.8(12) . . . . ?
C35 O3 C33 C71 62.3(10) . . . . ?
C69 O49 C71 C33 58.8(10) . . . . ?
C71 O49 C69 C35 -58.0(10) . . . . ?
O11 C63 C65 O45 58.5(10) . . . . ?
O45 C29 C61 O11 -59.0(6) . . . . ?
C29 O45 C65 C63 -58.4(9) . . . . ?
C61 O11 C63 C65 -57.1(9) . . . . ?
C63 O11 C61 C29 57.6(7) . . . . ?
C65 O45 C29 C61 58.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.820 -0.308 1288.1 313.9 ?
2 0.000 0.000 0.500 30.3 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 2.243
_oxdiff_exptl_absorpt_empirical_full_min 0.601

# start Validation Reply Form
_vrf_PLAT420_TOC-51              
;
PROBLEM: D-H Bond Without Acceptor O23 --H23 . Please Check
RESPONSE: The solvent molecules are disordered, which supposed to
form hydrogen bond with water molecules have been removed by the
SQUEEZE routine in the PLATON software package.
;
# end Validation Reply Form
####################################################################### 
# 
# 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-53
_database_code_depnum_ccdc_archive 'CCDC 2365530'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-19
_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         'C14 H25 Cl3 O7 Sn Ti'
_chemical_formula_sum            'C14 H25 Cl3 O7 Sn Ti'
_chemical_formula_weight         578.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn Ti C 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'
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                   9.85680(10)
_cell_length_b                   16.8341(3)
_cell_length_c                   12.5136(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.6740(10)
_cell_angle_gamma                90
_cell_volume                     2074.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11330
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.0690
_cell_measurement_theta_min      3.8140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57750
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_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  0.0490
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17404
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.171
_diffrn_reflns_theta_min         3.829
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 115.00   0.50    0.05    --   76.11 126.00 -89.00   50
  2  ω     83.00 108.00   0.50    0.05    --   76.11 145.00  78.00   50
  3  ω     28.00  68.00   0.50    0.05    --   76.11 -38.00  60.00   80
  4  ω     54.00  79.00   0.50    0.05    --   76.11-145.00  26.00   50
  5  ω     10.00  71.00   0.50    0.05    --   76.11 -38.00-150.00  122
  6  ω    -65.00 -30.00   0.50    0.05    --  -77.99 145.00  78.00   70
  7  ω   -126.00 -79.00   0.50    0.05    --  -77.99 145.00  78.00   94
  8  ω   -103.00 -72.00   0.50    0.05    --  -77.99 126.00 -89.00   62
  9  ω   -106.00  -4.00   0.50    0.05    --  -77.99  77.00 -90.00  204
 10  ω    -38.00  -4.00   0.50    0.05    --  -77.99  57.00 -60.00   68
 11  ω    -96.00 -56.00   0.50    0.05    --  -77.99  57.00 -60.00   80
 12  ω    -23.00  26.00   0.50    0.05    --   -0.94  57.00 -60.00   98
 13  ω     43.00  73.00   0.50    0.05    --   -0.94  57.00 -60.00   60
 14  ω     -6.00  20.00   0.50    0.05    --   -0.94 -99.00 150.00   52
 15  ω      1.00  27.00   0.50    0.05    --   -0.94 -99.00  90.00   52
 16  ω     -8.00  23.00   0.50    0.05    --   -0.94 -99.00 -60.00   62
 17  ω   -151.00 -79.00   0.50    0.05    --  -77.99-126.00-166.00  144
 18  ω   -141.00-116.00   0.50    0.05    --  -77.99 -99.00 -30.00   50
 19  ω   -114.00 -89.00   0.50    0.05    --  -77.99 -99.00 -30.00   50
 20  ω   -140.00 -88.00   0.50    0.05    --  -77.99 -99.00 -60.00  104
 21  ω   -120.00 -79.00   0.50    0.05    --  -77.99-125.00 -30.00   82
 22  ω   -133.00-108.00   0.50    0.05    --  -77.99-145.00  26.00   50
 23  ω   -135.00 -79.00   0.50    0.05    --  -77.99-125.00  90.00  112
;
_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      0.1068999000
_diffrn_orient_matrix_UB_12      0.0486393000
_diffrn_orient_matrix_UB_13      -0.0061575000
_diffrn_orient_matrix_UB_21      -0.0837154000
_diffrn_orient_matrix_UB_22      0.0627244000
_diffrn_orient_matrix_UB_23      -0.0045387000
_diffrn_orient_matrix_UB_31      0.0089449000
_diffrn_orient_matrix_UB_32      0.0054192000
_diffrn_orient_matrix_UB_33      0.1068075000
_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                4195
_reflns_number_total             4619
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (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         1.364
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.077
_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)+(0.0612P)²+2.5030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C6(H6a,H6b), C9(H9a,H9b), C10(H10a,
 H10b), C11(H11a,H11b), C13(H13a,H13b)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C7(H7a,H7b,H7c), C14(H14a,H14b,H14c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.66976(2) 0.46768(2) 0.20419(2) 0.01500(10) Uani 1 1 d . . . . .
Ti1 Ti 0.69650(7) 0.66024(4) 0.19658(5) 0.01744(15) Uani 1 1 d . . . . .
Cl1 Cl 0.84458(8) 0.37392(6) 0.23607(7) 0.02174(19) Uani 1 1 d . . . . .
Cl2 Cl 0.56639(9) 0.44778(6) 0.37104(7) 0.02038(19) Uani 1 1 d . . . . .
Cl3 Cl 0.51630(9) 0.38631(5) 0.10383(7) 0.02148(19) Uani 1 1 d . . . . .
O1 O 0.8247(3) 0.71930(17) 0.2656(2) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.7859(3) 0.56197(16) 0.26541(19) 0.0171(5) Uani 1 1 d . . . . .
O3 O 0.7673(2) 0.49691(16) 0.05846(18) 0.0180(5) Uani 1 1 d . . . . .
O4 O 0.5618(2) 0.57018(15) 0.16738(19) 0.0173(5) Uani 1 1 d . . . . .
O5 O 0.5964(3) 0.66243(16) 0.33984(19) 0.0196(5) Uani 1 1 d . . . . .
O6 O 0.5693(3) 0.72845(16) 0.1477(2) 0.0234(6) Uani 1 1 d . . . . .
O7 O 0.7843(3) 0.63022(17) 0.06354(19) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.1391(4) 0.6718(3) 0.1403(3) 0.0339(10) Uani 1 1 d . . . . .
H1A H 0.164457 0.632177 0.087425 0.051 Uiso 1 1 calc R U . . .
H1B H 0.152691 0.725208 0.111628 0.051 Uiso 1 1 calc R U . . .
H1C H 0.043348 0.664809 0.156102 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2276(4) 0.6611(3) 0.2430(3) 0.0254(8) Uani 1 1 d . . . . .
H2A H 0.200064 0.611254 0.278049 0.030 Uiso 1 1 calc R U . . .
H2B H 0.208500 0.705380 0.292071 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4500(4) 0.6636(2) 0.3418(3) 0.0203(8) Uani 1 1 d . . . . .
H3A H 0.420751 0.713319 0.376108 0.024 Uiso 1 1 calc R U . . .
H3B H 0.419362 0.618457 0.385373 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4263(4) 0.7273(3) 0.1586(3) 0.0254(8) Uani 1 1 d . . . . .
H4A H 0.380122 0.722679 0.086906 0.031 Uiso 1 1 calc R U . . .
H4B H 0.397602 0.777936 0.190802 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3830(4) 0.6579(2) 0.2288(3) 0.0208(8) Uani 1 1 d . . . . .
C6 C 0.4180(3) 0.5785(2) 0.1773(3) 0.0205(7) Uani 1 1 d . . . . .
H6A H 0.384609 0.534454 0.221517 0.025 Uiso 1 1 calc R U . . .
H6B H 0.371652 0.574833 0.105591 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8664(5) 0.5626(3) -0.0862(3) 0.0292(9) Uani 1 1 d . . . . .
H7A H 0.807587 0.590477 -0.139236 0.044 Uiso 1 1 calc R U . . .
H7B H 0.879829 0.507729 -0.109519 0.044 Uiso 1 1 calc R U . . .
H7C H 0.954446 0.589631 -0.079054 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8012(4) 0.5627(2) 0.0197(3) 0.0193(7) Uani 1 1 d . . . . .
C9 C 0.8746(4) 0.7140(3) 0.3740(3) 0.0269(9) Uani 1 1 d . . . . .
H9A H 0.848433 0.762448 0.412834 0.032 Uiso 1 1 calc R U . . .
H9B H 0.974991 0.711201 0.376203 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8553(4) 0.5650(2) 0.3689(3) 0.0195(7) Uani 1 1 d . . . . .
H10A H 0.954603 0.563622 0.360267 0.023 Uiso 1 1 calc R U . . .
H10B H 0.830567 0.517752 0.410943 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6661(4) 0.6483(3) 0.4427(3) 0.0223(8) Uani 1 1 d . . . . .
H11A H 0.631174 0.598918 0.474494 0.027 Uiso 1 1 calc R U . . .
H11B H 0.648096 0.692802 0.491791 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8185(4) 0.6407(2) 0.4301(3) 0.0208(8) Uani 1 1 d . . . . .
C13 C 0.8903(4) 0.6363(3) 0.5431(3) 0.0253(9) Uani 1 1 d . . . . .
H13A H 0.986450 0.621413 0.534912 0.030 Uiso 1 1 calc R U . . .
H13B H 0.889427 0.689995 0.575376 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8278(4) 0.5777(3) 0.6207(3) 0.0344(10) Uani 1 1 d . . . . .
H14A H 0.887181 0.573075 0.685490 0.052 Uiso 1 1 calc R U . . .
H14B H 0.818020 0.525554 0.586476 0.052 Uiso 1 1 calc R U . . .
H14C H 0.738408 0.597072 0.639895 0.052 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 2.3571(9) . ?
Sn1 Cl2 2.3892(8) . ?
Sn1 Cl3 2.3590(9) . ?
Sn1 O2 2.082(3) . ?
Sn1 O3 2.157(2) . ?
Sn1 O4 2.068(3) . ?
Ti1 O1 1.797(3) . ?
Ti1 O2 2.046(3) . ?
Ti1 O4 2.037(3) . ?
Ti1 O5 2.087(2) . ?
Ti1 O6 1.787(3) . ?
Ti1 O7 1.977(2) . ?
O1 C9 1.424(5) . ?
O2 C10 1.437(4) . ?
O3 C8 1.261(5) . ?
O4 C6 1.435(4) . ?
O5 C3 1.444(4) . ?
O5 C11 1.451(4) . ?
O6 C4 1.422(5) . ?
O7 C8 1.276(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.530(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.551(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.537(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.534(5) . ?
C5 C6 1.531(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.500(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.536(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.539(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(5) . ?
C12 C13 1.553(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.534(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 Cl2 95.53(3) . . ?
Cl1 Sn1 Cl3 98.44(3) . . ?
Cl3 Sn1 Cl2 95.44(3) . . ?
O2 Sn1 Cl1 93.61(8) . . ?
O2 Sn1 Cl2 92.01(7) . . ?
O2 Sn1 Cl3 165.13(8) . . ?
O2 Sn1 O3 83.00(9) . . ?
O3 Sn1 Cl1 86.84(7) . . ?
O3 Sn1 Cl2 174.61(7) . . ?
O3 Sn1 Cl3 88.99(7) . . ?
O4 Sn1 Cl1 163.95(7) . . ?
O4 Sn1 Cl2 94.34(7) . . ?
O4 Sn1 Cl3 93.18(7) . . ?
O4 Sn1 O2 73.40(10) . . ?
O4 Sn1 O3 82.31(10) . . ?
O1 Ti1 O2 88.03(12) . . ?
O1 Ti1 O4 159.37(12) . . ?
O1 Ti1 O5 85.85(11) . . ?
O1 Ti1 O7 102.73(12) . . ?
O2 Ti1 O5 82.21(10) . . ?
O4 Ti1 O2 74.82(11) . . ?
O4 Ti1 O5 80.62(10) . . ?
O6 Ti1 O1 105.98(14) . . ?
O6 Ti1 O2 160.99(12) . . ?
O6 Ti1 O4 88.61(12) . . ?
O6 Ti1 O5 85.99(11) . . ?
O6 Ti1 O7 101.76(11) . . ?
O7 Ti1 O2 87.19(11) . . ?
O7 Ti1 O4 88.04(11) . . ?
O7 Ti1 O5 166.15(11) . . ?
C9 O1 Ti1 128.8(2) . . ?
Ti1 O2 Sn1 104.05(11) . . ?
C10 O2 Sn1 126.1(2) . . ?
C10 O2 Ti1 121.9(2) . . ?
C8 O3 Sn1 131.5(2) . . ?
Ti1 O4 Sn1 104.87(11) . . ?
C6 O4 Sn1 124.2(2) . . ?
C6 O4 Ti1 123.4(2) . . ?
C3 O5 Ti1 121.9(2) . . ?
C3 O5 C11 114.8(3) . . ?
C11 O5 Ti1 122.4(2) . . ?
C4 O6 Ti1 129.9(2) . . ?
C8 O7 Ti1 131.3(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C5 115.8(3) . . ?
H2A C2 H2B 107.4 . . ?
C5 C2 H2A 108.3 . . ?
C5 C2 H2B 108.3 . . ?
O5 C3 H3A 109.3 . . ?
O5 C3 H3B 109.3 . . ?
O5 C3 C5 111.7(3) . . ?
H3A C3 H3B 107.9 . . ?
C5 C3 H3A 109.3 . . ?
C5 C3 H3B 109.3 . . ?
O6 C4 H4A 109.3 . . ?
O6 C4 H4B 109.3 . . ?
O6 C4 C5 111.7(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C5 C2 106.1(3) . . ?
C4 C5 C2 110.0(3) . . ?
C4 C5 C3 111.1(3) . . ?
C6 C5 C2 108.8(3) . . ?
C6 C5 C3 110.2(3) . . ?
C6 C5 C4 110.5(3) . . ?
O4 C6 C5 111.4(3) . . ?
O4 C6 H6A 109.4 . . ?
O4 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
O3 C8 O7 125.1(3) . . ?
O3 C8 C7 118.1(3) . . ?
O7 C8 C7 116.8(3) . . ?
O1 C9 H9A 109.3 . . ?
O1 C9 H9B 109.3 . . ?
O1 C9 C12 111.8(3) . . ?
H9A C9 H9B 107.9 . . ?
C12 C9 H9A 109.3 . . ?
C12 C9 H9B 109.3 . . ?
O2 C10 H10A 109.4 . . ?
O2 C10 H10B 109.4 . . ?
O2 C10 C12 111.4(3) . . ?
H10A C10 H10B 108.0 . . ?
C12 C10 H10A 109.4 . . ?
C12 C10 H10B 109.4 . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
O5 C11 C12 110.5(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C9 C12 C10 109.8(3) . . ?
C9 C12 C13 107.2(3) . . ?
C10 C12 C13 107.8(3) . . ?
C11 C12 C9 111.0(3) . . ?
C11 C12 C10 112.2(3) . . ?
C11 C12 C13 108.7(3) . . ?
C12 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 115.3(3) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
Sn1 O2 C10 C12 -127.8(3) . . . . ?
Sn1 O3 C8 O7 0.9(5) . . . . ?
Sn1 O3 C8 C7 -179.0(3) . . . . ?
Sn1 O4 C6 C5 136.0(2) . . . . ?
Ti1 O1 C9 C12 7.7(5) . . . . ?
Ti1 O2 C10 C12 16.0(4) . . . . ?
Ti1 O4 C6 C5 -8.9(4) . . . . ?
Ti1 O5 C3 C5 3.4(4) . . . . ?
Ti1 O5 C11 C12 5.6(4) . . . . ?
Ti1 O6 C4 C5 3.6(5) . . . . ?
Ti1 O7 C8 O3 -3.4(6) . . . . ?
Ti1 O7 C8 C7 176.6(3) . . . . ?
O1 Ti1 O6 C4 -128.9(3) . . . . ?
O1 C9 C12 C10 57.5(4) . . . . ?
O1 C9 C12 C11 -67.1(4) . . . . ?
O1 C9 C12 C13 174.4(3) . . . . ?
O2 Ti1 O1 C9 -44.7(3) . . . . ?
O2 Ti1 O6 C4 7.3(6) . . . . ?
O2 C10 C12 C9 -67.1(4) . . . . ?
O2 C10 C12 C11 56.9(4) . . . . ?
O2 C10 C12 C13 176.5(3) . . . . ?
O4 Ti1 O1 C9 -11.4(5) . . . . ?
O4 Ti1 O6 C4 36.3(3) . . . . ?
O5 Ti1 O1 C9 37.6(3) . . . . ?
O5 Ti1 O6 C4 -44.4(3) . . . . ?
O5 C3 C5 C2 -179.2(3) . . . . ?
O5 C3 C5 C4 -59.6(4) . . . . ?
O5 C3 C5 C6 63.3(4) . . . . ?
O5 C11 C12 C9 55.3(4) . . . . ?
O5 C11 C12 C10 -68.0(4) . . . . ?
O5 C11 C12 C13 172.9(3) . . . . ?
O6 Ti1 O1 C9 122.2(3) . . . . ?
O6 C4 C5 C2 177.3(3) . . . . ?
O6 C4 C5 C3 60.2(4) . . . . ?
O6 C4 C5 C6 -62.5(4) . . . . ?
O7 Ti1 O1 C9 -131.4(3) . . . . ?
O7 Ti1 O6 C4 124.0(3) . . . . ?
C1 C2 C5 C3 169.2(3) . . . . ?
C1 C2 C5 C4 48.9(5) . . . . ?
C1 C2 C5 C6 -72.3(4) . . . . ?
C2 C5 C6 O4 -176.8(3) . . . . ?
C3 O5 C11 C12 174.8(3) . . . . ?
C3 C5 C6 O4 -61.0(4) . . . . ?
C4 C5 C6 O4 62.3(4) . . . . ?
C9 C12 C13 C14 167.8(4) . . . . ?
C10 C12 C13 C14 -74.0(4) . . . . ?
C11 O5 C3 C5 -165.8(3) . . . . ?
C11 C12 C13 C14 47.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.583
_oxdiff_exptl_absorpt_empirical_full_min 0.496
####################################################################### 
# 
# 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-54
_database_code_depnum_ccdc_archive 'CCDC 2365531'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_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         'C15 H27 Cl3 O7 Sn Ti'
_chemical_formula_sum            'C15 H27 Cl3 O7 Sn Ti'
_chemical_formula_weight         592.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Sn C 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'
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                   9.0964(2)
_cell_length_b                   9.3132(2)
_cell_length_c                   14.5943(3)
_cell_angle_alpha                73.634(2)
_cell_angle_beta                 89.391(2)
_cell_angle_gamma                67.044(2)
_cell_volume                     1085.42(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11893
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.8840
_cell_measurement_theta_min      2.7560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24366
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         59.966
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  36.00   0.50    0.05    --   76.11 -77.00 120.00   60
  2  ω     13.00 103.00   0.50    0.05    --   76.11 -77.00  60.00  180
  3  ω     53.00 148.00   0.50    0.05    --   76.11  57.00-180.00  190
  4  ω     94.00 119.00   0.50    0.05    --   76.11 112.00-151.00   50
  5  ω     97.00 136.00   0.50    0.05    --   76.11 125.00 -60.00   78
  6  ω      9.00  62.00   0.50    0.05    --   76.11 -38.00-180.00  106
  7  ω     72.00 102.00   0.50    0.05    --   76.11 -77.00 120.00   60
  8  ω     40.00  81.00   0.50    0.05    --   76.11-112.00 115.00   82
  9  ω     20.00  54.00   0.50    0.05    --   76.11-125.00  60.00   68
 10  ω     60.00  86.00   0.50    0.05    --   76.11-125.00  60.00   52
 11  ω     12.00  37.00   0.50    0.05    --   76.11-112.00 115.00   50
 12  ω     32.00 112.00   0.50    0.05    --   76.11-125.00  30.00  160
 13  ω     75.00 112.00   0.50    0.05    --   76.11-125.00 -90.00   74
 14  ω     39.00  71.00   0.50    0.05    --   76.11-125.00 -90.00   64
 15  ω    -76.00 -21.00   0.50    0.05    --  -77.99 125.00-120.00  110
 16  ω   -104.00 -58.00   0.50    0.05    --  -77.99 112.00-151.00   92
 17  ω   -150.00 -63.00   0.50    0.05    --  -77.99 -57.00   0.00  174
 18  ω   -152.00 -50.00   0.50    0.05    --  -77.99 -77.00 -30.00  204
 19  ω    -72.00 -40.00   0.50    0.05    --   -0.94 -57.00-180.00   64
 20  ω    -28.00  16.00   0.50    0.05    --   -0.94 -57.00-180.00   88
 21  ω     -6.00  36.00   0.50    0.05    --   -0.94 -99.00-120.00   84
 22  ω     -6.00  29.00   0.50    0.05    --   -0.94 -99.00 -90.00   70
 23  ω      4.00  29.00   0.50    0.05    --   -0.94 -99.00 -60.00   50
 24  ω      9.00  36.00   0.50    0.05    --   -0.94 -99.00   0.00   54
 25  ω     -8.00  39.00   0.50    0.05    --   -0.94 -99.00  90.00   94
 26  ω   -152.00-120.00   0.50    0.05    --  -77.99-125.00 150.00   64
 27  ω   -128.00 -87.00   0.50    0.05    --  -77.99-112.00 115.00   82
 28  ω   -128.00 -94.00   0.50    0.05    --  -77.99 -99.00 -30.00   68
 29  ω   -138.00 -89.00   0.50    0.05    --  -77.99 -99.00 -90.00   98
;
_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      0.0196446000
_diffrn_orient_matrix_UB_12      0.0043841000
_diffrn_orient_matrix_UB_13      0.0898371000
_diffrn_orient_matrix_UB_21      -0.0865737000
_diffrn_orient_matrix_UB_22      0.1618739000
_diffrn_orient_matrix_UB_23      -0.0289353000
_diffrn_orient_matrix_UB_31      -0.1341993000
_diffrn_orient_matrix_UB_32      -0.0245653000
_diffrn_orient_matrix_UB_33      0.0188510000
_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                4692
_reflns_number_total             4791
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (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         0.915
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.043
_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)+(0.0339P)²+0.9229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C5(H5a,H5b), C6(H6a,H6b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,
 H10b), C11(H11a,H11b), C13(H13a,H13b), C14(H14a,H14b)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C4(H4a,H4b,H4c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.53238(2) 0.27135(2) 0.22007(2) 0.00986(5) Uani 1 1 d . . . . .
Ti1 Ti 0.79747(4) 0.32635(5) 0.33802(3) 0.00956(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64363(6) 0.25210(7) 0.07404(4) 0.01588(11) Uani 1 1 d . . . . .
Cl2 Cl 0.27286(6) 0.46525(7) 0.15018(4) 0.01761(11) Uani 1 1 d . . . . .
Cl3 Cl 0.48401(6) 0.03190(7) 0.24721(4) 0.01712(11) Uani 1 1 d . . . . .
O1 O 0.81151(18) 0.51801(19) 0.32487(11) 0.0133(3) Uani 1 1 d . . . . .
O2 O 0.92311(17) 0.32290(18) 0.21581(10) 0.0114(3) Uani 1 1 d . . . . .
O3 O 0.98370(17) 0.17112(19) 0.40336(10) 0.0123(3) Uani 1 1 d . . . . .
O4 O 0.75538(17) 0.14957(18) 0.30120(10) 0.0112(3) Uani 1 1 d . . . . .
O5 O 0.60702(17) 0.44849(18) 0.23405(10) 0.0111(3) Uani 1 1 d . . . . .
O6 O 0.64085(18) 0.32064(19) 0.43302(10) 0.0131(3) Uani 1 1 d . . . . .
O7 O 0.45344(18) 0.27894(19) 0.35794(11) 0.0137(3) Uani 1 1 d . . . . .
C1 C 0.2693(3) 0.2705(4) 0.50907(19) 0.0274(6) Uani 1 1 d . . . . .
H1A H 0.213910 0.282050 0.566208 0.041 Uiso 1 1 calc R U . . .
H1B H 0.297585 0.159888 0.504814 0.041 Uiso 1 1 calc R U . . .
H1C H 0.198505 0.350673 0.451541 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4217(3) 0.2999(3) 0.51629(16) 0.0172(5) Uani 1 1 d . . . . .
H2A H 0.392731 0.406896 0.527862 0.021 Uiso 1 1 calc R U . . .
H2B H 0.494480 0.214589 0.572689 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5109(3) 0.2988(3) 0.42924(15) 0.0128(4) Uani 1 1 d . . . . .
C4 C 1.1999(3) -0.2942(3) 0.33393(17) 0.0201(5) Uani 1 1 d . . . . .
H4A H 1.279342 -0.380748 0.312029 0.030 Uiso 1 1 calc R U . . .
H4B H 1.099569 -0.310347 0.339407 0.030 Uiso 1 1 calc R U . . .
H4C H 1.241056 -0.298141 0.396778 0.030 Uiso 1 1 calc R U . . .
C5 C 1.1682(3) -0.1283(3) 0.26175(16) 0.0151(4) Uani 1 1 d . . . . .
H5A H 1.132075 -0.128688 0.198122 0.018 Uiso 1 1 calc R U . . .
H5B H 1.271185 -0.115165 0.256308 0.018 Uiso 1 1 calc R U . . .
C6 C 1.0245(2) 0.1701(3) 0.19847(15) 0.0112(4) Uani 1 1 d . . . . .
H6A H 1.131797 0.169804 0.185884 0.013 Uiso 1 1 calc R U . . .
H6B H 0.976766 0.161273 0.140740 0.013 Uiso 1 1 calc R U . . .
C7 C 1.0431(2) 0.0223(3) 0.28484(15) 0.0115(4) Uani 1 1 d . . . . .
C8 C 0.8831(2) 0.0022(3) 0.29586(16) 0.0131(4) Uani 1 1 d . . . . .
H8A H 0.855486 -0.027496 0.240370 0.016 Uiso 1 1 calc R U . . .
H8B H 0.895351 -0.087861 0.354886 0.016 Uiso 1 1 calc R U . . .
C9 C 1.1030(3) 0.0402(3) 0.37721(15) 0.0138(4) Uani 1 1 d . . . . .
H9A H 1.130486 -0.063039 0.430025 0.017 Uiso 1 1 calc R U . . .
H9B H 1.201566 0.061140 0.367324 0.017 Uiso 1 1 calc R U . . .
C10 C 0.5883(3) 0.5985(3) 0.16337(15) 0.0135(4) Uani 1 1 d . . . . .
H10A H 0.513200 0.691745 0.183301 0.016 Uiso 1 1 calc R U . . .
H10B H 0.540964 0.603229 0.101260 0.016 Uiso 1 1 calc R U . . .
C11 C 0.8116(3) 0.6385(3) 0.23955(15) 0.0143(4) Uani 1 1 d . . . . .
H11A H 0.922211 0.632534 0.233653 0.017 Uiso 1 1 calc R U . . .
H11B H 0.742664 0.748412 0.243821 0.017 Uiso 1 1 calc R U . . .
C12 C 0.7502(3) 0.6144(3) 0.15003(15) 0.0125(4) Uani 1 1 d . . . . .
C13 C 0.8728(3) 0.4625(3) 0.12903(15) 0.0122(4) Uani 1 1 d . . . . .
H13A H 0.824269 0.438180 0.078014 0.015 Uiso 1 1 calc R U . . .
H13B H 0.967443 0.483259 0.105845 0.015 Uiso 1 1 calc R U . . .
C14 C 0.7186(3) 0.7656(3) 0.06184(16) 0.0164(4) Uani 1 1 d . . . . .
H14A H 0.696307 0.739289 0.003705 0.020 Uiso 1 1 calc R U . . .
H14B H 0.620352 0.856458 0.068606 0.020 Uiso 1 1 calc R U . . .
C15 C 0.8536(3) 0.8258(3) 0.04552(17) 0.0196(5) Uani 1 1 d . . . . .
H15A H 0.822045 0.920368 -0.012345 0.029 Uiso 1 1 calc R U . . .
H15B H 0.951491 0.738002 0.037346 0.029 Uiso 1 1 calc R U . . .
H15C H 0.873804 0.857560 0.101102 0.029 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 2.3720(5) . ?
Sn1 Cl2 2.3584(5) . ?
Sn1 Cl3 2.3638(5) . ?
Sn1 O4 2.0743(14) . ?
Sn1 O5 2.0714(15) . ?
Sn1 O7 2.1399(15) . ?
Ti1 O1 1.7954(16) . ?
Ti1 O2 2.1092(15) . ?
Ti1 O3 1.7934(15) . ?
Ti1 O4 2.0348(15) . ?
Ti1 O5 2.0356(15) . ?
Ti1 O6 1.9825(15) . ?
O1 C11 1.422(3) . ?
O2 C6 1.454(2) . ?
O2 C13 1.457(2) . ?
O3 C9 1.425(3) . ?
O4 C8 1.433(2) . ?
O5 C10 1.432(2) . ?
O6 C3 1.279(3) . ?
O7 C3 1.259(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.524(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.501(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.545(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.535(3) . ?
C7 C8 1.539(3) . ?
C7 C9 1.535(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.542(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(3) . ?
C12 C13 1.532(3) . ?
C12 C14 1.546(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
Cl2 Sn1 Cl1 96.689(19) . . ?
Cl2 Sn1 Cl3 98.37(2) . . ?
Cl3 Sn1 Cl1 94.150(19) . . ?
O4 Sn1 Cl1 93.13(4) . . ?
O4 Sn1 Cl2 163.67(4) . . ?
O4 Sn1 Cl3 93.88(4) . . ?
O4 Sn1 O7 81.78(6) . . ?
O5 Sn1 Cl1 95.30(4) . . ?
O5 Sn1 Cl2 92.99(4) . . ?
O5 Sn1 Cl3 164.26(4) . . ?
O5 Sn1 O4 73.08(6) . . ?
O5 Sn1 O7 82.89(6) . . ?
O7 Sn1 Cl1 174.90(4) . . ?
O7 Sn1 Cl2 88.18(4) . . ?
O7 Sn1 Cl3 86.61(4) . . ?
O1 Ti1 O2 85.08(6) . . ?
O1 Ti1 O4 159.16(7) . . ?
O1 Ti1 O5 88.00(7) . . ?
O1 Ti1 O6 103.53(7) . . ?
O3 Ti1 O1 105.94(7) . . ?
O3 Ti1 O2 85.25(6) . . ?
O3 Ti1 O4 88.27(7) . . ?
O3 Ti1 O5 159.48(7) . . ?
O3 Ti1 O6 103.25(7) . . ?
O4 Ti1 O2 80.91(6) . . ?
O4 Ti1 O5 74.65(6) . . ?
O5 Ti1 O2 80.95(6) . . ?
O6 Ti1 O2 165.44(6) . . ?
O6 Ti1 O4 87.47(6) . . ?
O6 Ti1 O5 87.55(6) . . ?
C11 O1 Ti1 129.07(13) . . ?
C6 O2 Ti1 121.50(12) . . ?
C6 O2 C13 112.93(15) . . ?
C13 O2 Ti1 122.05(12) . . ?
C9 O3 Ti1 130.26(13) . . ?
Ti1 O4 Sn1 104.72(7) . . ?
C8 O4 Sn1 127.29(12) . . ?
C8 O4 Ti1 122.19(12) . . ?
Ti1 O5 Sn1 104.80(7) . . ?
C10 O5 Sn1 128.15(12) . . ?
C10 O5 Ti1 121.51(12) . . ?
C3 O6 Ti1 130.90(14) . . ?
C3 O7 Sn1 132.57(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.64(19) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
O6 C3 C2 116.57(19) . . ?
O7 C3 O6 124.62(19) . . ?
O7 C3 C2 118.80(19) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C4 C5 H5A 108.2 . . ?
C4 C5 H5B 108.2 . . ?
C4 C5 C7 116.15(19) . . ?
H5A C5 H5B 107.4 . . ?
C7 C5 H5A 108.2 . . ?
C7 C5 H5B 108.2 . . ?
O2 C6 H6A 109.4 . . ?
O2 C6 H6B 109.4 . . ?
O2 C6 C7 111.31(16) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 C5 105.68(17) . . ?
C6 C7 C8 110.70(17) . . ?
C8 C7 C5 109.00(18) . . ?
C9 C7 C5 110.37(17) . . ?
C9 C7 C6 110.52(18) . . ?
C9 C7 C8 110.45(17) . . ?
O4 C8 C7 111.47(17) . . ?
O4 C8 H8A 109.3 . . ?
O4 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O3 C9 C7 110.96(16) . . ?
O3 C9 H9A 109.4 . . ?
O3 C9 H9B 109.4 . . ?
C7 C9 H9A 109.4 . . ?
C7 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O5 C10 H10A 109.3 . . ?
O5 C10 H10B 109.3 . . ?
O5 C10 C12 111.64(16) . . ?
H10A C10 H10B 108.0 . . ?
C12 C10 H10A 109.3 . . ?
C12 C10 H10B 109.3 . . ?
O1 C11 H11A 109.3 . . ?
O1 C11 H11B 109.3 . . ?
O1 C11 C12 111.65(18) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C12 C14 106.50(17) . . ?
C11 C12 C10 110.43(17) . . ?
C11 C12 C13 110.75(17) . . ?
C11 C12 C14 110.26(18) . . ?
C13 C12 C10 109.85(18) . . ?
C13 C12 C14 108.96(17) . . ?
O2 C13 C12 110.03(16) . . ?
O2 C13 H13A 109.7 . . ?
O2 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C12 C14 H14A 108.3 . . ?
C12 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C12 116.12(19) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Sn1 O4 C8 C7 128.59(15) . . . . ?
Sn1 O5 C10 C12 -126.36(16) . . . . ?
Sn1 O7 C3 O6 0.1(3) . . . . ?
Sn1 O7 C3 C2 179.13(15) . . . . ?
Ti1 O1 C11 C12 16.3(3) . . . . ?
Ti1 O2 C6 C7 -7.7(2) . . . . ?
Ti1 O2 C13 C12 13.9(2) . . . . ?
Ti1 O3 C9 C7 -9.9(3) . . . . ?
Ti1 O4 C8 C7 -20.4(2) . . . . ?
Ti1 O5 C10 C12 23.3(2) . . . . ?
Ti1 O6 C3 O7 -1.7(3) . . . . ?
Ti1 O6 C3 C2 179.23(15) . . . . ?
O1 Ti1 O3 C9 -120.18(18) . . . . ?
O1 C11 C12 C10 50.9(2) . . . . ?
O1 C11 C12 C13 -71.0(2) . . . . ?
O1 C11 C12 C14 168.36(17) . . . . ?
O2 Ti1 O1 C11 32.53(17) . . . . ?
O2 Ti1 O3 C9 -36.69(18) . . . . ?
O2 C6 C7 C5 -173.47(16) . . . . ?
O2 C6 C7 C8 68.7(2) . . . . ?
O2 C6 C7 C9 -54.1(2) . . . . ?
O3 Ti1 O1 C11 116.16(17) . . . . ?
O4 Ti1 O1 C11 -15.3(3) . . . . ?
O4 Ti1 O3 C9 44.34(18) . . . . ?
O5 Ti1 O1 C11 -48.55(17) . . . . ?
O5 Ti1 O3 C9 11.1(3) . . . . ?
O5 C10 C12 C11 -69.1(2) . . . . ?
O5 C10 C12 C13 53.3(2) . . . . ?
O5 C10 C12 C14 171.19(17) . . . . ?
O6 Ti1 O1 C11 -135.55(17) . . . . ?
O6 Ti1 O3 C9 131.33(17) . . . . ?
C1 C2 C3 O6 -179.0(2) . . . . ?
C1 C2 C3 O7 1.9(3) . . . . ?
C4 C5 C7 C6 -175.79(19) . . . . ?
C4 C5 C7 C8 -56.8(2) . . . . ?
C4 C5 C7 C9 64.7(2) . . . . ?
C5 C7 C8 O4 -170.21(17) . . . . ?
C5 C7 C9 O3 -175.58(17) . . . . ?
C6 O2 C13 C12 172.97(16) . . . . ?
C6 C7 C8 O4 -54.4(2) . . . . ?
C6 C7 C9 O3 67.9(2) . . . . ?
C8 C7 C9 O3 -55.0(2) . . . . ?
C9 C7 C8 O4 68.4(2) . . . . ?
C10 C12 C13 O2 -72.3(2) . . . . ?
C10 C12 C14 C15 168.81(19) . . . . ?
C11 C12 C13 O2 49.9(2) . . . . ?
C11 C12 C14 C15 49.0(3) . . . . ?
C13 O2 C6 C7 -166.96(17) . . . . ?
C13 C12 C14 C15 -72.7(2) . . . . ?
C14 C12 C13 O2 171.38(17) . . . . ?

_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 2.263
_oxdiff_exptl_absorpt_empirical_full_min 0.507
####################################################################### 
# 
# 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-52
_database_code_depnum_ccdc_archive 'CCDC 2365529'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H130 Cl18 O46 Sn6 Ti10, 2(C4 H8 O2)'
_chemical_formula_sum            'C74 H146 Cl18 O50 Sn6 Ti10'
_chemical_formula_weight         3665.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Sn Cl C 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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.60310(10)
_cell_length_b                   18.1016(2)
_cell_length_c                   29.8915(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5800(10)
_cell_angle_gamma                90
_cell_volume                     8386.97(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.1010
_cell_measurement_theta_min      2.4810
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    9.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20500
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.001
_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  0.0619
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.143
_diffrn_reflns_theta_min         2.485
_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 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  99.00   0.50    0.09    --   76.11 138.00 125.00   52
  2  ω     88.00 113.00   0.50    0.09    --   76.11 131.00 -50.00   50
  3  ω     60.00 150.00   0.50    0.09    --   76.11  57.00 -60.00  180
  4  ω     -3.00  37.00   0.50    0.05    --   -0.94 -99.00 150.00   80
  5  ω     12.00  39.00   0.50    0.05    --   -0.94 -99.00 -30.00   54
  6  ω     -8.00  17.00   0.50    0.05    --   -0.94 -99.00-120.00   50
  7  ω     46.00  71.00   0.50    0.09    --   76.11-131.00-120.00   50
  8  ω     20.00 110.00   0.50    0.09    --   76.11-125.00-180.00  180
  9  ω     29.00  66.00   0.50    0.09    --   76.11-125.00  90.00   74
 10  ω     79.00 112.00   0.50    0.09    --   76.11-125.00  90.00   66
 11  ω    -46.00  -1.00   0.50    0.09    --  -77.99  38.00-180.00   90
 12  ω    -37.00  -1.00   0.50    0.09    --  -77.99  38.00 -60.00   72
 13  ω    -95.00  -8.00   0.50    0.09    --  -77.99  57.00 -30.00  174
 14  ω    -85.00  -6.00   0.50    0.09    --  -77.99  57.00  30.00  158
 15  ω   -105.00 -73.00   0.50    0.09    --  -77.99 138.00 125.00   64
 16  ω   -116.00 -69.00   0.50    0.09    --  -77.99 131.00 -50.00   94
 17  ω    -73.00  17.00   0.50    0.05    --   -0.94 -57.00-150.00  180
 18  ω   -138.00-113.00   0.50    0.09    --  -77.99-131.00-120.00   50
 19  ω   -144.00 -74.00   0.50    0.09    --  -77.99-138.00  63.00  140
 20  ω   -151.00 -86.00   0.50    0.09    --  -77.99-125.00  90.00  130
;
_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      -0.0783624000
_diffrn_orient_matrix_UB_12      0.0058149000
_diffrn_orient_matrix_UB_13      -0.0233008000
_diffrn_orient_matrix_UB_21      -0.0051094000
_diffrn_orient_matrix_UB_22      -0.0736687000
_diffrn_orient_matrix_UB_23      -0.0029067000
_diffrn_orient_matrix_UB_31      -0.0362098000
_diffrn_orient_matrix_UB_32      -0.0019787000
_diffrn_orient_matrix_UB_33      0.0384985000
_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                15921
_reflns_number_total             18686
_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         3.802
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         18686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+39.1048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H11 of O11, H20 of O20, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H9 of O9, All O(H,H) groups
2. Others
 Fixed Sof: C9(0.5) H9a(0.5) H9b(0.5) H9c(0.5) H11a(0.5) H11b(0.5) H11c(0.5)
 H11d(0.5) H12c(0.5) H12d(0.5) H12a(0.5) H12b(0.5) C19(0.5) H19c(0.5) H19d(0.5)
 H19e(0.5) C33(0.5) H33a(0.5) H33b(0.5) H33c(0.5) C37(0.5) H37a(0.5) H37b(0.5)
 H37c(0.5)
3.a Riding coordinates:
 O20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C10(H10a,H10b), C11(H11a,
 H11b), C11(H11c,H11d), C12(H12c,H12d), C12(H12a,H12b), C13(H13a,H13b),
 C18(H18a,H18b), C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b),
  C26(H26a,H26b), C28(H28a,H28b), C30(H30a,H30b), C32(H32a,H32b), C34(H34a,
 H34b), C36(H36a,H36b), C38(H38a,H38b), C39(H39a,H39b), C15(H15a,H15b),
 C17(H17a,H17b), C31(H31a,H31b), C35(H35a,H35b)
3.c Aromatic/amide H refined with riding coordinates:
 O11(H11)
3.d Tetrahedral OH refined with riding coordinates:
 O9(H9)
3.e X=CH2 refined with riding coordinates:
 O19(H19a,H19b)
3.f Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C9(H9a,H9b,H9c), C19(H19c,H19d,H19e),
 C27(H27a,H27b,H27c), C29(H29a,H29b,H29c), C33(H33a,H33b,H33c), C37(H37a,H37b,
 H37c)
;
_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 0.08303(2) 0.72015(2) 0.51958(2) 0.03009(10) Uani 1 1 d . . . . .
Sn2 Sn 0.30106(3) 0.93950(3) 0.69445(2) 0.04990(14) Uani 1 1 d . . . . .
Sn3 Sn 0.55094(2) 0.78344(2) 0.62563(2) 0.03268(10) Uani 1 1 d . . . . .
Ti1 Ti 0.43729(5) 0.53951(4) 0.46394(3) 0.01985(16) Uani 1 1 d . . . . .
Ti2 Ti 0.34312(6) 0.82144(5) 0.61592(3) 0.02709(19) Uani 1 1 d . . . . .
Ti3 Ti 0.25151(5) 0.64636(5) 0.58061(3) 0.02137(17) Uani 1 1 d . . . . .
Ti4 Ti 0.32379(5) 0.50200(4) 0.54072(3) 0.02013(16) Uani 1 1 d . . . . .
Ti5 Ti 0.47557(5) 0.61107(4) 0.56354(3) 0.01997(16) Uani 1 1 d . . . . .
Cl1 Cl 0.03589(9) 0.61262(8) 0.47771(5) 0.0384(3) Uani 1 1 d . . . . .
Cl2 Cl 0.37169(15) 1.04898(14) 0.71943(10) 0.0880(8) Uani 1 1 d . . . . .
Cl3 Cl 0.58482(12) 0.89092(11) 0.67188(8) 0.0667(6) Uani 1 1 d . . . . .
Cl4 Cl -0.05607(8) 0.74381(8) 0.54096(6) 0.0439(3) Uani 1 1 d . . . . .
Cl5 Cl 0.18321(12) 0.99118(11) 0.64807(7) 0.0604(5) Uani 1 1 d . . . . .
Cl6 Cl 0.63663(10) 0.70661(10) 0.67767(5) 0.0469(4) Uani 1 1 d . . . . .
Cl7 Cl 0.22658(13) 0.91945(14) 0.75779(7) 0.0716(6) Uani 1 1 d . . . . .
Cl8 Cl 0.65442(9) 0.80878(9) 0.57630(7) 0.0515(4) Uani 1 1 d . . . . .
Cl9 Cl 0.07774(11) 0.79932(10) 0.45622(6) 0.0521(4) Uani 1 1 d . . . . .
O1 O 0.4704(2) 0.63227(17) 0.49756(11) 0.0209(6) Uani 1 1 d . . . . .
O2 O 0.2481(2) 0.6030(2) 0.63517(11) 0.0260(7) Uani 1 1 d . . . . .
O4 O 0.55143(19) 0.49434(18) 0.47005(10) 0.0205(6) Uani 1 1 d . . . . .
O5 O 0.3707(3) 0.9270(2) 0.64179(15) 0.0402(9) Uani 1 1 d . . . . .
O6 O 0.3168(2) 0.54120(18) 0.47693(11) 0.0224(6) Uani 1 1 d . . . . .
O7 O 0.4488(2) 0.8392(2) 0.58651(13) 0.0312(8) Uani 1 1 d . . . . .
O8 O 0.2881(2) 0.41675(19) 0.51656(11) 0.0241(7) Uani 1 1 d . . . . .
O9 O 0.3253(3) 0.7734(2) 0.47742(14) 0.0362(9) Uani 1 1 d . . . . .
H9 H 0.286950 0.802260 0.467924 0.054 Uiso 1 1 calc R U . . .
O10 O 0.5091(2) 0.69324(19) 0.58779(12) 0.0253(7) Uani 1 1 d . . . . .
O11 O 0.4114(3) 0.8766(3) 0.73079(17) 0.0586(14) Uani 1 1 d . . . . .
H11 H 0.466144 0.897258 0.731678 0.070 Uiso 1 1 calc R U . . .
O12 O 0.4341(2) 0.59139(19) 0.41343(11) 0.0248(7) Uani 1 1 d . . . . .
O13 O 0.1227(2) 0.65823(19) 0.57765(12) 0.0256(7) Uani 1 1 d . . . . .
O14 O 0.2168(2) 0.53947(18) 0.55525(11) 0.0224(6) Uani 1 1 d . . . . .
O15 O 0.2791(2) 0.8323(2) 0.66982(13) 0.0357(9) Uani 1 1 d . . . . .
O16 O 0.3537(2) 0.60794(18) 0.55952(11) 0.0222(6) Uani 1 1 d . . . . .
O17 O 0.4412(2) 0.7762(2) 0.65841(13) 0.0345(8) Uani 1 1 d . . . . .
O18 O 0.4106(2) 0.43941(18) 0.43914(11) 0.0222(6) Uani 1 1 d . . . . .
O19 O 0.1195(2) 0.8146(2) 0.55966(15) 0.0392(9) Uani 1 1 d . . . . .
H19A H 0.177584 0.824499 0.568230 0.059 Uiso 1 1 calc R U . . .
H19B H 0.077470 0.845927 0.568604 0.059 Uiso 1 1 calc R U . . .
O20 O 0.2107(2) 0.6969(2) 0.52070(12) 0.0270(7) Uani 1 1 d . . . . .
H20 H 0.242164 0.706595 0.499620 0.032 Uiso 1 1 d R U . . .
O21 O 0.2781(2) 0.8677(2) 0.56786(13) 0.0333(8) Uani 1 1 d . . . . .
O22 O 0.4734(2) 0.55179(19) 0.62178(11) 0.0252(7) Uani 1 1 d . . . . .
O24 O 0.3680(2) 0.46953(19) 0.60272(11) 0.0259(7) Uani 1 1 d . . . . .
O25 O 0.2990(2) 0.7329(2) 0.60338(12) 0.0276(7) Uani 1 1 d . . . . .
C1 C 0.2452(3) 0.5172(3) 0.44587(17) 0.0267(10) Uani 1 1 d . . . . .
H1A H 0.243401 0.546077 0.418435 0.032 Uiso 1 1 calc R U . . .
H1B H 0.191957 0.526129 0.458897 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4178(7) 0.6440(7) 0.7821(4) 0.095(4) Uani 1 1 d . . . . .
H2A H 0.465750 0.637455 0.765024 0.143 Uiso 1 1 calc R U . . .
H2B H 0.402789 0.597393 0.794364 0.143 Uiso 1 1 calc R U . . .
H2C H 0.433435 0.678251 0.806211 0.143 Uiso 1 1 calc R U . . .
C3 C 0.4349(6) 0.8222(4) 0.3734(2) 0.0538(17) Uani 1 1 d . . . . .
H3A H 0.452862 0.788553 0.351479 0.081 Uiso 1 1 calc R U . . .
H3B H 0.456261 0.870788 0.368035 0.081 Uiso 1 1 calc R U . . .
H3C H 0.373082 0.823345 0.371102 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4273(3) 0.4982(3) 0.63064(16) 0.0248(9) Uani 1 1 d . . . . .
C5 C 0.3897(4) 0.9624(3) 0.5643(3) 0.0450(15) Uani 1 1 d . . . . .
C6 C 0.1424(3) 0.5011(3) 0.56905(17) 0.0255(10) Uani 1 1 d . . . . .
H6A H 0.156608 0.449459 0.574407 0.031 Uiso 1 1 calc R U . . .
H6B H 0.095019 0.503740 0.545076 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3415(5) 0.6739(6) 0.7518(3) 0.071(3) Uani 1 1 d . . . . .
H7A H 0.296427 0.686666 0.770229 0.085 Uiso 1 1 calc R U . . .
H7B H 0.319376 0.635045 0.731334 0.085 Uiso 1 1 calc R U . . .
C8 C 0.2463(3) 0.3854(3) 0.47592(17) 0.0288(10) Uani 1 1 d . . . . .
H8A H 0.186201 0.376532 0.479527 0.035 Uiso 1 1 calc R U . . .
H8B H 0.272717 0.338094 0.470815 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0110(8) 0.5068(10) 0.6733(5) 0.057(4) Uani 0.5 1 d . . P A 1
H9A H 0.057041 0.516689 0.696722 0.086 Uiso 0.5 1 calc R U P A 1
H9B H -0.024775 0.467985 0.682847 0.086 Uiso 0.5 1 calc R U P A 1
H9C H -0.022935 0.550606 0.667265 0.086 Uiso 0.5 1 calc R U P A 1
C10 C 0.4936(3) 0.7013(3) 0.47829(18) 0.0290(10) Uani 1 1 d . . . . .
H10A H 0.553413 0.698784 0.472449 0.035 Uiso 1 1 calc R U . . .
H10B H 0.488811 0.740383 0.500044 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1724(3) 0.4149(4) 0.4001(2) 0.0388(13) Uani 1 1 d . . . . .
H11A H 0.121205 0.421329 0.415346 0.047 Uiso 0.5 1 calc R U P B 1
H11B H 0.169295 0.451333 0.376194 0.047 Uiso 0.5 1 calc R U P B 1
H11C H 0.166782 0.361557 0.400042 0.047 Uiso 0.5 1 calc R U P C 2
H11D H 0.121594 0.434644 0.411827 0.047 Uiso 0.5 1 calc R U P C 2
C12 C 0.0489(3) 0.4827(3) 0.63045(19) 0.0324(11) Uani 1 1 d . . . . .
H12C H 0.026142 0.507029 0.655489 0.039 Uiso 0.5 1 calc R U P A 2
H12D H 0.001214 0.475918 0.607017 0.039 Uiso 0.5 1 calc R U P A 2
H12A H 0.001525 0.475331 0.606917 0.039 Uiso 0.5 1 calc R U P A 1
H12B H 0.076888 0.435291 0.636250 0.039 Uiso 0.5 1 calc R U P A 1
C13 C 0.4039(5) 0.8041(5) 0.7537(2) 0.060(2) Uani 1 1 d . . . . .
H13A H 0.370236 0.810676 0.778740 0.072 Uiso 1 1 calc R U . . .
H13B H 0.460975 0.787561 0.765741 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1143(3) 0.5355(3) 0.61222(17) 0.0265(10) Uani 1 1 d . . . . .
C16 C 0.4374(4) 0.7210(3) 0.43433(19) 0.0312(11) Uani 1 1 d . . . . .
C18 C 0.3320(3) 0.4204(3) 0.41134(17) 0.0270(10) Uani 1 1 d . . . . .
H18A H 0.333909 0.368560 0.403357 0.032 Uiso 1 1 calc R U . . .
H18B H 0.328588 0.448898 0.383697 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1691(8) 0.4387(9) 0.3532(5) 0.049(3) Uani 0.5 1 d . . P D 2
H19C H 0.172163 0.491631 0.352025 0.074 Uiso 0.5 1 calc R U P D 2
H19D H 0.116127 0.422267 0.336768 0.074 Uiso 0.5 1 calc R U P D 2
H19E H 0.216999 0.417847 0.340095 0.074 Uiso 0.5 1 calc R U P D 2
C20 C 0.2512(3) 0.4347(3) 0.43429(17) 0.0265(10) Uani 1 1 d . . . . .
C21 C 0.4703(4) 0.7972(3) 0.4198(2) 0.0387(13) Uani 1 1 d . . . . .
H21A H 0.456055 0.834000 0.441284 0.046 Uiso 1 1 calc R U . . .
H21B H 0.532732 0.795146 0.421298 0.046 Uiso 1 1 calc R U . . .
C22 C 0.1929(3) 0.5454(3) 0.64731(17) 0.0296(10) Uani 1 1 d . . . . .
H22A H 0.173565 0.556753 0.676251 0.036 Uiso 1 1 calc R U . . .
H22B H 0.225030 0.499451 0.650375 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4123(5) 1.0279(3) 0.5350(3) 0.0497(16) Uani 1 1 d . . . . .
H23A H 0.467610 1.047831 0.547589 0.060 Uiso 1 1 calc R U . . .
H23B H 0.418856 1.009656 0.505098 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4417(4) 0.4653(4) 0.67688(18) 0.0370(12) Uani 1 1 d . . . . .
H24A H 0.395650 0.481445 0.693757 0.044 Uiso 1 1 calc R U . . .
H24B H 0.437836 0.411932 0.674154 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3618(4) 0.7453(5) 0.7226(2) 0.0497(17) Uani 1 1 d . . . . .
C26 C 0.3423(3) 0.7241(3) 0.44223(19) 0.0298(11) Uani 1 1 d . . . . .
H26A H 0.308390 0.739356 0.414534 0.036 Uiso 1 1 calc R U . . .
H26B H 0.323629 0.674915 0.449512 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3469(6) 1.0901(4) 0.5308(3) 0.063(2) Uani 1 1 d . . . . .
H27A H 0.367033 1.129171 0.512916 0.095 Uiso 1 1 calc R U . . .
H27B H 0.339510 1.108658 0.560183 0.095 Uiso 1 1 calc R U . . .
H27C H 0.292708 1.071970 0.516544 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4473(4) 0.6640(3) 0.39812(17) 0.0305(11) Uani 1 1 d . . . . .
H28A H 0.406071 0.674338 0.372065 0.037 Uiso 1 1 calc R U . . .
H28B H 0.504780 0.667728 0.388862 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5256(7) 0.4842(7) 0.7030(3) 0.087(3) Uani 1 1 d . . . . .
H29A H 0.571808 0.464042 0.688234 0.130 Uiso 1 1 calc R U . . .
H29B H 0.527659 0.463995 0.732778 0.130 Uiso 1 1 calc R U . . .
H29C H 0.531468 0.536982 0.704845 0.130 Uiso 1 1 calc R U . . .
C30 C 0.0706(3) 0.6095(3) 0.60123(19) 0.0289(10) Uani 1 1 d . . . . .
H30A H 0.016069 0.601176 0.582899 0.035 Uiso 1 1 calc R U . . .
H30B H 0.058487 0.632977 0.628991 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3995(4) 0.9843(3) 0.6137(3) 0.0477(16) Uani 1 1 d . . . . .
H32A H 0.459662 0.995128 0.623376 0.057 Uiso 1 1 calc R U . . .
H32B H 0.366439 1.028806 0.617300 0.057 Uiso 1 1 calc R U . . .
C33 C 0.0800(7) 0.4096(7) 0.6457(4) 0.038(3) Uani 0.5 1 d . . P A 2
H33A H 0.104627 0.385026 0.621680 0.058 Uiso 0.5 1 calc R U P A 2
H33B H 0.032646 0.380913 0.654132 0.058 Uiso 0.5 1 calc R U P A 2
H33C H 0.123024 0.414772 0.671103 0.058 Uiso 0.5 1 calc R U P A 2
C34 C 0.4547(4) 0.9005(3) 0.5573(2) 0.0370(12) Uani 1 1 d . . . . .
H34A H 0.444854 0.883549 0.526342 0.044 Uiso 1 1 calc R U . . .
H34B H 0.512724 0.920510 0.562164 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4225(4) 0.7179(4) 0.6887(2) 0.0414(14) Uani 1 1 d . . . . .
H36A H 0.475933 0.700274 0.705055 0.050 Uiso 1 1 calc R U . . .
H36B H 0.395638 0.676908 0.671545 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1666(7) 0.3427(7) 0.3791(4) 0.038(3) Uani 0.5 1 d . . P D 1
H37A H 0.217275 0.333979 0.364423 0.056 Uiso 0.5 1 calc R U P D 1
H37B H 0.116463 0.340701 0.357318 0.056 Uiso 0.5 1 calc R U P D 1
H37C H 0.162349 0.305543 0.401669 0.056 Uiso 0.5 1 calc R U P D 1
C38 C 0.2744(4) 0.7687(4) 0.6991(2) 0.0438(15) Uani 1 1 d . . . . .
H38A H 0.249167 0.727602 0.681417 0.053 Uiso 1 1 calc R U . . .
H38B H 0.236586 0.780355 0.721712 0.053 Uiso 1 1 calc R U . . .
C39 C 0.2973(4) 0.9372(3) 0.5494(2) 0.0388(13) Uani 1 1 d . . . . .
H39A H 0.257473 0.973870 0.558603 0.047 Uiso 1 1 calc R U . . .
H39B H 0.288761 0.934011 0.516832 0.047 Uiso 1 1 calc R U . . .
O3 O 0.1060(5) 0.7263(5) 0.3019(3) 0.103(3) Uani 1 1 d . . . . .
O23 O 0.2238(5) 0.6374(4) 0.3563(2) 0.087(2) Uani 1 1 d . . . . .
C15 C 0.1480(6) 0.6644(6) 0.3708(3) 0.076(3) Uani 1 1 d . . . . .
H15A H 0.158618 0.675639 0.402660 0.091 Uiso 1 1 calc R U . . .
H15B H 0.104334 0.626008 0.367004 0.091 Uiso 1 1 calc R U . . .
C17 C 0.1145(11) 0.7305(9) 0.3467(4) 0.131(6) Uani 1 1 d . . . . .
H17A H 0.058582 0.741914 0.356127 0.158 Uiso 1 1 calc R U . . .
H17B H 0.152698 0.771423 0.355847 0.158 Uiso 1 1 calc R U . . .
C31 C 0.2179(8) 0.6326(8) 0.3094(3) 0.099(4) Uani 1 1 d . . . . .
H31A H 0.179499 0.592237 0.299301 0.118 Uiso 1 1 calc R U . . .
H31B H 0.274430 0.621173 0.300657 0.118 Uiso 1 1 calc R U . . .
C35 C 0.1861(11) 0.7007(10) 0.2867(4) 0.145(7) Uani 1 1 d . . . . .
H35A H 0.229540 0.738893 0.292248 0.174 Uiso 1 1 calc R U . . .
H35B H 0.176857 0.692023 0.254458 0.174 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 2.3845(14) . ?
Sn1 Cl4 2.3707(14) . ?
Sn1 Cl9 2.3688(16) . ?
Sn1 O13 2.099(3) . ?
Sn1 O19 2.127(4) . ?
Sn1 O20 2.033(3) . ?
Sn2 Cl2 2.348(2) . ?
Sn2 Cl5 2.365(2) . ?
Sn2 Cl7 2.360(2) . ?
Sn2 O5 2.025(4) . ?
Sn2 O11 2.239(6) . ?
Sn2 O15 2.090(4) . ?
Sn3 Cl3 2.4100(16) . ?
Sn3 Cl6 2.3801(16) . ?
Sn3 Cl8 2.3531(16) . ?
Sn3 O7 2.121(4) . ?
Sn3 O10 2.050(3) . ?
Sn3 O17 2.073(4) . ?
Ti1 Ti5 3.1950(11) 3_666 ?
Ti1 O1 1.994(3) . ?
Ti1 O4 1.949(3) . ?
Ti1 O4 2.054(3) 3_666 ?
Ti1 O6 1.964(3) . ?
Ti1 O12 1.774(3) . ?
Ti1 O18 1.984(3) . ?
Ti2 O5 2.088(4) . ?
Ti2 O7 1.982(4) . ?
Ti2 O15 2.000(4) . ?
Ti2 O17 2.044(4) . ?
Ti2 O21 1.860(4) . ?
Ti2 O25 1.768(4) . ?
Ti3 O2 1.816(3) . ?
Ti3 O13 2.012(3) . ?
Ti3 O14 2.126(3) . ?
Ti3 O16 1.912(3) . ?
Ti3 O20 2.046(4) . ?
Ti3 O25 1.830(4) . ?
Ti4 O4 2.011(3) 3_666 ?
Ti4 O6 2.026(3) . ?
Ti4 O8 1.767(3) . ?
Ti4 O14 1.898(3) . ?
Ti4 O16 2.038(3) . ?
Ti4 O24 1.991(4) . ?
Ti5 O1 2.002(3) . ?
Ti5 O4 2.175(3) 3_666 ?
Ti5 O10 1.710(4) . ?
Ti5 O16 1.892(3) . ?
Ti5 O18 2.007(3) 3_666 ?
Ti5 O22 2.049(3) . ?
O1 C10 1.439(6) . ?
O2 C22 1.426(6) . ?
O5 C32 1.437(8) . ?
O6 C1 1.435(6) . ?
O7 C34 1.422(7) . ?
O8 C8 1.429(6) . ?
O9 H9 0.8200 . ?
O9 C26 1.426(6) . ?
O11 H11 0.9300 . ?
O11 C13 1.490(11) . ?
O12 C28 1.415(6) . ?
O13 C30 1.438(6) . ?
O14 C6 1.452(5) . ?
O15 C38 1.452(8) . ?
O17 C36 1.443(8) . ?
O18 C18 1.442(5) . ?
O19 H19A 0.9300 . ?
O19 H19B 0.9300 . ?
O20 H20 0.8600 . ?
O21 C39 1.419(7) . ?
O22 C4 1.253(6) . ?
O24 C4 1.283(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C20 1.538(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C7 1.511(13) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C21 1.502(9) . ?
C4 C24 1.499(7) . ?
C5 C23 1.539(9) . ?
C5 C32 1.519(10) . ?
C5 C34 1.542(8) . ?
C5 C39 1.530(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C14 1.541(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C25 1.611(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C20 1.540(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C12 1.535(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C16 1.536(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C19 1.462(15) . ?
C11 C20 1.548(7) . ?
C11 C37 1.449(12) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C14 1.542(7) . ?
C12 C33 1.465(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C25 1.513(11) . ?
C14 C22 1.530(7) . ?
C14 C30 1.521(7) . ?
C16 C21 1.550(7) . ?
C16 C26 1.531(8) . ?
C16 C28 1.516(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C20 1.525(6) . ?
C19 H19C 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C27 1.515(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C29 1.485(10) . ?
C25 C36 1.544(9) . ?
C25 C38 1.521(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O3 C17 1.332(14) . ?
O3 C35 1.454(15) . ?
O23 C15 1.393(12) . ?
O23 C31 1.399(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.462(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C35 1.466(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?

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 92.98(5) . . ?
Cl9 Sn1 Cl1 95.39(6) . . ?
Cl9 Sn1 Cl4 99.04(6) . . ?
O13 Sn1 Cl1 92.42(10) . . ?
O13 Sn1 Cl4 93.79(10) . . ?
O13 Sn1 Cl9 164.58(10) . . ?
O13 Sn1 O19 85.91(15) . . ?
O19 Sn1 Cl1 176.54(12) . . ?
O19 Sn1 Cl4 84.12(11) . . ?
O19 Sn1 Cl9 86.94(13) . . ?
O20 Sn1 Cl1 94.72(11) . . ?
O20 Sn1 Cl4 163.49(11) . . ?
O20 Sn1 Cl9 94.75(11) . . ?
O20 Sn1 O13 71.33(13) . . ?
O20 Sn1 O19 87.62(15) . . ?
Cl2 Sn2 Cl5 99.07(9) . . ?
Cl2 Sn2 Cl7 97.53(9) . . ?
Cl7 Sn2 Cl5 96.30(7) . . ?
O5 Sn2 Cl2 93.84(13) . . ?
O5 Sn2 Cl5 92.23(14) . . ?
O5 Sn2 Cl7 164.52(14) . . ?
O5 Sn2 O11 82.48(18) . . ?
O5 Sn2 O15 72.77(15) . . ?
O11 Sn2 Cl2 88.18(15) . . ?
O11 Sn2 Cl5 171.33(12) . . ?
O11 Sn2 Cl7 87.40(15) . . ?
O15 Sn2 Cl2 161.44(12) . . ?
O15 Sn2 Cl5 94.35(12) . . ?
O15 Sn2 Cl7 93.66(12) . . ?
O15 Sn2 O11 77.55(17) . . ?
Cl6 Sn3 Cl3 91.55(7) . . ?
Cl8 Sn3 Cl3 94.65(7) . . ?
Cl8 Sn3 Cl6 98.57(6) . . ?
O7 Sn3 Cl3 91.93(11) . . ?
O7 Sn3 Cl6 165.62(11) . . ?
O7 Sn3 Cl8 95.05(11) . . ?
O10 Sn3 Cl3 174.03(10) . . ?
O10 Sn3 Cl6 90.83(11) . . ?
O10 Sn3 Cl8 90.41(10) . . ?
O10 Sn3 O7 84.45(14) . . ?
O10 Sn3 O17 89.02(14) . . ?
O17 Sn3 Cl3 85.31(12) . . ?
O17 Sn3 Cl6 94.99(12) . . ?
O17 Sn3 Cl8 166.43(12) . . ?
O17 Sn3 O7 71.40(15) . . ?
O1 Ti1 Ti5 138.97(10) . 3_666 ?
O1 Ti1 O4 77.20(13) . 3_666 ?
O4 Ti1 Ti5 41.85(10) . 3_666 ?
O4 Ti1 Ti5 90.02(9) 3_666 3_666 ?
O4 Ti1 O1 97.16(13) . . ?
O4 Ti1 O4 78.93(14) . 3_666 ?
O4 Ti1 O6 150.87(14) . . ?
O4 Ti1 O18 78.60(13) . . ?
O6 Ti1 Ti5 120.64(10) . 3_666 ?
O6 Ti1 O1 94.94(13) . . ?
O6 Ti1 O4 78.08(13) . 3_666 ?
O6 Ti1 O18 85.60(14) . . ?
O12 Ti1 Ti5 101.77(11) . 3_666 ?
O12 Ti1 O1 87.90(15) . . ?
O12 Ti1 O4 103.77(15) . . ?
O12 Ti1 O4 165.09(15) . 3_666 ?
O12 Ti1 O6 103.06(15) . . ?
O12 Ti1 O18 100.45(15) . . ?
O18 Ti1 Ti5 37.06(9) . 3_666 ?
O18 Ti1 O1 171.30(14) . . ?
O18 Ti1 O4 94.46(13) . 3_666 ?
O7 Ti2 O5 82.47(16) . . ?
O7 Ti2 O15 149.22(16) . . ?
O7 Ti2 O17 74.88(16) . . ?
O15 Ti2 O5 73.31(17) . . ?
O15 Ti2 O17 86.90(16) . . ?
O17 Ti2 O5 91.62(17) . . ?
O21 Ti2 O5 86.85(18) . . ?
O21 Ti2 O7 89.56(17) . . ?
O21 Ti2 O15 107.43(17) . . ?
O21 Ti2 O17 164.42(17) . . ?
O25 Ti2 O5 165.31(17) . . ?
O25 Ti2 O7 112.14(16) . . ?
O25 Ti2 O15 92.36(17) . . ?
O25 Ti2 O17 90.84(17) . . ?
O25 Ti2 O21 94.57(17) . . ?
O2 Ti3 O13 87.33(15) . . ?
O2 Ti3 O14 83.93(15) . . ?
O2 Ti3 O16 104.51(15) . . ?
O2 Ti3 O20 160.17(15) . . ?
O2 Ti3 O25 95.05(16) . . ?
O13 Ti3 O14 82.47(13) . . ?
O13 Ti3 O20 72.84(14) . . ?
O16 Ti3 O13 152.97(15) . . ?
O16 Ti3 O14 74.92(13) . . ?
O16 Ti3 O20 93.54(14) . . ?
O20 Ti3 O14 93.08(14) . . ?
O25 Ti3 O13 106.52(15) . . ?
O25 Ti3 O14 170.93(14) . . ?
O25 Ti3 O16 96.70(15) . . ?
O25 Ti3 O20 90.86(16) . . ?
O4 Ti4 O6 77.69(13) 3_666 . ?
O4 Ti4 O16 79.49(13) 3_666 . ?
O6 Ti4 O16 85.18(14) . . ?
O8 Ti4 O4 103.24(14) . 3_666 ?
O8 Ti4 O6 86.60(15) . . ?
O8 Ti4 O14 99.27(15) . . ?
O8 Ti4 O16 170.57(15) . . ?
O8 Ti4 O24 100.49(15) . . ?
O14 Ti4 O4 156.68(14) . 3_666 ?
O14 Ti4 O6 97.82(14) . . ?
O14 Ti4 O16 77.33(13) . . ?
O14 Ti4 O24 96.48(14) . . ?
O24 Ti4 O4 85.41(13) . 3_666 ?
O24 Ti4 O6 162.80(14) . . ?
O24 Ti4 O16 88.68(14) . . ?
O1 Ti5 O4 74.31(13) . 3_666 ?
O1 Ti5 O18 89.07(13) . 3_666 ?
O1 Ti5 O22 159.23(14) . . ?
O10 Ti5 O1 103.09(15) . . ?
O10 Ti5 O4 172.94(14) . 3_666 ?
O10 Ti5 O16 108.04(15) . . ?
O10 Ti5 O18 100.57(15) . 3_666 ?
O10 Ti5 O22 97.44(16) . . ?
O16 Ti5 O1 90.95(14) . . ?
O16 Ti5 O4 78.72(13) . 3_666 ?
O16 Ti5 O18 150.60(14) . 3_666 ?
O16 Ti5 O22 85.64(14) . . ?
O18 Ti5 O4 73.00(12) 3_666 3_666 ?
O18 Ti5 O22 84.06(14) 3_666 . ?
O22 Ti5 O4 84.93(13) . 3_666 ?
Ti1 O1 Ti5 108.29(15) . . ?
C10 O1 Ti1 126.3(3) . . ?
C10 O1 Ti5 125.3(3) . . ?
C22 O2 Ti3 128.7(3) . . ?
Ti1 O4 Ti1 101.07(13) . 3_666 ?
Ti1 O4 Ti4 149.58(18) . 3_666 ?
Ti1 O4 Ti5 101.43(13) . 3_666 ?
Ti1 O4 Ti5 99.94(14) 3_666 3_666 ?
Ti4 O4 Ti1 100.70(14) 3_666 3_666 ?
Ti4 O4 Ti5 95.44(13) 3_666 3_666 ?
Sn2 O5 Ti2 106.47(19) . . ?
C32 O5 Sn2 127.2(3) . . ?
C32 O5 Ti2 120.6(3) . . ?
Ti1 O6 Ti4 103.35(15) . . ?
C1 O6 Ti1 124.0(3) . . ?
C1 O6 Ti4 117.2(3) . . ?
Ti2 O7 Sn3 106.81(17) . . ?
C34 O7 Sn3 127.7(3) . . ?
C34 O7 Ti2 121.0(3) . . ?
C8 O8 Ti4 141.8(3) . . ?
C26 O9 H9 109.5 . . ?
Ti5 O10 Sn3 171.6(2) . . ?
Sn2 O11 H11 117.5 . . ?
C13 O11 Sn2 125.0(4) . . ?
C13 O11 H11 117.5 . . ?
C28 O12 Ti1 140.9(3) . . ?
Ti3 O13 Sn1 106.97(15) . . ?
C30 O13 Sn1 127.1(3) . . ?
C30 O13 Ti3 122.1(3) . . ?
Ti4 O14 Ti3 102.21(14) . . ?
C6 O14 Ti3 120.9(3) . . ?
C6 O14 Ti4 130.3(3) . . ?
Ti2 O15 Sn2 107.33(19) . . ?
C38 O15 Sn2 122.7(3) . . ?
C38 O15 Ti2 118.2(3) . . ?
Ti3 O16 Ti4 105.05(15) . . ?
Ti5 O16 Ti3 146.97(19) . . ?
Ti5 O16 Ti4 104.04(15) . . ?
Ti2 O17 Sn3 106.34(19) . . ?
C36 O17 Sn3 125.5(3) . . ?
C36 O17 Ti2 119.5(3) . . ?
Ti1 O18 Ti5 106.38(15) . 3_666 ?
C18 O18 Ti1 124.2(3) . . ?
C18 O18 Ti5 124.5(3) . 3_666 ?
Sn1 O19 H19A 120.0 . . ?
Sn1 O19 H19B 120.0 . . ?
H19A O19 H19B 120.0 . . ?
Sn1 O20 Ti3 108.24(16) . . ?
Sn1 O20 H20 125.9 . . ?
Ti3 O20 H20 125.9 . . ?
C39 O21 Ti2 125.3(4) . . ?
C4 O22 Ti5 130.6(3) . . ?
C4 O24 Ti4 129.3(3) . . ?
Ti2 O25 Ti3 170.4(2) . . ?
O6 C1 H1A 109.2 . . ?
O6 C1 H1B 109.2 . . ?
O6 C1 C20 112.1(4) . . ?
H1A C1 H1B 107.9 . . ?
C20 C1 H1A 109.2 . . ?
C20 C1 H1B 109.2 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C2 H2A 109.5 . . ?
C7 C2 H2B 109.5 . . ?
C7 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C21 C3 H3A 109.5 . . ?
C21 C3 H3B 109.5 . . ?
C21 C3 H3C 109.5 . . ?
O22 C4 O24 124.4(5) . . ?
O22 C4 C24 118.3(5) . . ?
O24 C4 C24 117.3(4) . . ?
C23 C5 C34 106.6(5) . . ?
C32 C5 C23 110.4(6) . . ?
C32 C5 C34 109.1(6) . . ?
C32 C5 C39 110.3(5) . . ?
C39 C5 C23 109.5(6) . . ?
C39 C5 C34 110.9(5) . . ?
O14 C6 H6A 109.4 . . ?
O14 C6 H6B 109.4 . . ?
O14 C6 C14 111.0(4) . . ?
H6A C6 H6B 108.0 . . ?
C14 C6 H6A 109.4 . . ?
C14 C6 H6B 109.4 . . ?
C2 C7 H7A 108.5 . . ?
C2 C7 H7B 108.5 . . ?
C2 C7 C25 115.0(7) . . ?
H7A C7 H7B 107.5 . . ?
C25 C7 H7A 108.5 . . ?
C25 C7 H7B 108.5 . . ?
O8 C8 H8A 108.9 . . ?
O8 C8 H8B 108.9 . . ?
O8 C8 C20 113.4(4) . . ?
H8A C8 H8B 107.7 . . ?
C20 C8 H8A 108.9 . . ?
C20 C8 H8B 108.9 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
O1 C10 H10A 108.9 . . ?
O1 C10 H10B 108.9 . . ?
O1 C10 C16 113.6(4) . . ?
H10A C10 H10B 107.7 . . ?
C16 C10 H10A 108.9 . . ?
C16 C10 H10B 108.9 . . ?
H11A C11 H11B 106.9 . . ?
H11C C11 H11D 106.9 . . ?
C19 C11 H11C 107.3 . . ?
C19 C11 H11D 107.3 . . ?
C19 C11 C20 120.1(7) . . ?
C20 C11 H11A 107.3 . . ?
C20 C11 H11B 107.3 . . ?
C20 C11 H11C 107.3 . . ?
C20 C11 H11D 107.3 . . ?
C37 C11 H11A 107.3 . . ?
C37 C11 H11B 107.3 . . ?
C37 C11 C20 120.0(7) . . ?
C9 C12 H12A 108.1 . . ?
C9 C12 H12B 108.1 . . ?
C9 C12 C14 117.0(7) . . ?
H12C C12 H12D 107.2 . . ?
H12A C12 H12B 107.3 . . ?
C14 C12 H12C 107.9 . . ?
C14 C12 H12D 107.9 . . ?
C14 C12 H12A 108.1 . . ?
C14 C12 H12B 108.1 . . ?
C33 C12 H12C 107.9 . . ?
C33 C12 H12D 107.9 . . ?
C33 C12 C14 117.5(6) . . ?
O11 C13 H13A 109.0 . . ?
O11 C13 H13B 109.0 . . ?
O11 C13 C25 112.9(6) . . ?
H13A C13 H13B 107.8 . . ?
C25 C13 H13A 109.0 . . ?
C25 C13 H13B 109.0 . . ?
C6 C14 C12 108.0(4) . . ?
C22 C14 C6 109.8(4) . . ?
C22 C14 C12 109.9(4) . . ?
C30 C14 C6 109.8(4) . . ?
C30 C14 C12 108.9(4) . . ?
C30 C14 C22 110.4(4) . . ?
C10 C16 C21 105.8(4) . . ?
C26 C16 C10 110.2(4) . . ?
C26 C16 C21 111.7(5) . . ?
C28 C16 C10 110.9(4) . . ?
C28 C16 C21 109.9(4) . . ?
C28 C16 C26 108.4(5) . . ?
O18 C18 H18A 109.0 . . ?
O18 C18 H18B 109.0 . . ?
O18 C18 C20 113.1(4) . . ?
H18A C18 H18B 107.8 . . ?
C20 C18 H18A 109.0 . . ?
C20 C18 H18B 109.0 . . ?
C11 C19 H19C 109.5 . . ?
C11 C19 H19D 109.5 . . ?
C11 C19 H19E 109.5 . . ?
H19C C19 H19D 109.5 . . ?
H19C C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C1 C20 C8 111.8(4) . . ?
C1 C20 C11 108.0(4) . . ?
C8 C20 C11 106.8(4) . . ?
C18 C20 C1 110.0(4) . . ?
C18 C20 C8 112.6(4) . . ?
C18 C20 C11 107.4(4) . . ?
C3 C21 C16 115.4(5) . . ?
C3 C21 H21A 108.4 . . ?
C3 C21 H21B 108.4 . . ?
C16 C21 H21A 108.4 . . ?
C16 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
O2 C22 C14 111.8(4) . . ?
O2 C22 H22A 109.3 . . ?
O2 C22 H22B 109.3 . . ?
C14 C22 H22A 109.3 . . ?
C14 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C5 C23 H23A 108.5 . . ?
C5 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C27 C23 C5 115.1(6) . . ?
C27 C23 H23A 108.5 . . ?
C27 C23 H23B 108.5 . . ?
C4 C24 H24A 108.5 . . ?
C4 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C29 C24 C4 115.0(5) . . ?
C29 C24 H24A 108.5 . . ?
C29 C24 H24B 108.5 . . ?
C13 C25 C7 109.3(6) . . ?
C13 C25 C36 111.9(6) . . ?
C13 C25 C38 112.9(7) . . ?
C36 C25 C7 105.7(6) . . ?
C38 C25 C7 104.6(6) . . ?
C38 C25 C36 111.9(5) . . ?
O9 C26 C16 113.7(4) . . ?
O9 C26 H26A 108.8 . . ?
O9 C26 H26B 108.8 . . ?
C16 C26 H26A 108.8 . . ?
C16 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C28 C16 111.8(4) . . ?
O12 C28 H28A 109.3 . . ?
O12 C28 H28B 109.3 . . ?
C16 C28 H28A 109.3 . . ?
C16 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O13 C30 C14 112.4(4) . . ?
O13 C30 H30A 109.1 . . ?
O13 C30 H30B 109.1 . . ?
C14 C30 H30A 109.1 . . ?
C14 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
O5 C32 C5 112.1(5) . . ?
O5 C32 H32A 109.2 . . ?
O5 C32 H32B 109.2 . . ?
C5 C32 H32A 109.2 . . ?
C5 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C12 C33 H33A 109.5 . . ?
C12 C33 H33B 109.5 . . ?
C12 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O7 C34 C5 113.1(5) . . ?
O7 C34 H34A 109.0 . . ?
O7 C34 H34B 109.0 . . ?
C5 C34 H34A 109.0 . . ?
C5 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O17 C36 C25 111.0(5) . . ?
O17 C36 H36A 109.4 . . ?
O17 C36 H36B 109.4 . . ?
C25 C36 H36A 109.4 . . ?
C25 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C11 C37 H37A 109.5 . . ?
C11 C37 H37B 109.5 . . ?
C11 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 C38 C25 113.2(5) . . ?
O15 C38 H38A 108.9 . . ?
O15 C38 H38B 108.9 . . ?
C25 C38 H38A 108.9 . . ?
C25 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
O21 C39 C5 112.7(5) . . ?
O21 C39 H39A 109.1 . . ?
O21 C39 H39B 109.1 . . ?
C5 C39 H39A 109.1 . . ?
C5 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C17 O3 C35 110.0(10) . . ?
C15 O23 C31 111.9(8) . . ?
O23 C15 H15A 108.8 . . ?
O23 C15 H15B 108.8 . . ?
O23 C15 C17 113.7(9) . . ?
H15A C15 H15B 107.7 . . ?
C17 C15 H15A 108.8 . . ?
C17 C15 H15B 108.8 . . ?
O3 C17 C15 115.9(12) . . ?
O3 C17 H17A 108.3 . . ?
O3 C17 H17B 108.3 . . ?
C15 C17 H17A 108.3 . . ?
C15 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
O23 C31 H31A 109.0 . . ?
O23 C31 H31B 109.0 . . ?
O23 C31 C35 113.0(11) . . ?
H31A C31 H31B 107.8 . . ?
C35 C31 H31A 109.0 . . ?
C35 C31 H31B 109.0 . . ?
O3 C35 C31 112.4(12) . . ?
O3 C35 H35A 109.1 . . ?
O3 C35 H35B 109.1 . . ?
C31 C35 H35A 109.1 . . ?
C31 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O13 C30 C14 132.8(4) . . . . ?
Sn2 O5 C32 C5 -138.6(4) . . . . ?
Sn2 O11 C13 C25 56.3(7) . . . . ?
Sn2 O15 C38 C25 -73.5(6) . . . . ?
Sn3 O7 C34 C5 -132.8(4) . . . . ?
Sn3 O17 C36 C25 154.0(4) . . . . ?
Ti1 O1 C10 C16 40.6(6) . . . . ?
Ti1 O6 C1 C20 62.5(5) . . . . ?
Ti1 O12 C28 C16 -22.7(8) . . . . ?
Ti1 O18 C18 C20 -58.8(5) . . . . ?
Ti2 O5 C32 C5 11.0(7) . . . . ?
Ti2 O7 C34 C5 20.3(7) . . . . ?
Ti2 O15 C38 C25 64.7(6) . . . . ?
Ti2 O17 C36 C25 -62.9(6) . . . . ?
Ti2 O21 C39 C5 15.3(7) . . . . ?
Ti3 O2 C22 C14 -16.9(6) . . . . ?
Ti3 O13 C30 C14 -22.0(6) . . . . ?
Ti3 O14 C6 C14 -17.3(5) . . . . ?
Ti4 O6 C1 C20 -68.8(4) . . . . ?
Ti4 O8 C8 C20 20.7(7) . . . . ?
Ti4 O14 C6 C14 128.8(4) . . . . ?
Ti4 O24 C4 O22 -5.0(7) . . . . ?
Ti4 O24 C4 C24 174.8(4) . . . . ?
Ti5 Ti1 O12 C28 -139.4(5) 3_666 . . . ?
Ti5 O1 C10 C16 -144.8(3) . . . . ?
Ti5 O18 C18 C20 149.6(3) 3_666 . . . ?
Ti5 O22 C4 O24 -1.0(7) . . . . ?
Ti5 O22 C4 C24 179.2(4) . . . . ?
O1 Ti1 O12 C28 0.3(5) . . . . ?
O1 Ti5 O16 Ti3 -123.4(4) . . . . ?
O1 Ti5 O16 Ti4 85.43(15) . . . . ?
O1 C10 C16 C21 178.5(4) . . . . ?
O1 C10 C16 C26 57.6(6) . . . . ?
O1 C10 C16 C28 -62.4(6) . . . . ?
O4 Ti1 O12 C28 -96.5(5) . . . . ?
O4 Ti1 O12 C28 2.2(9) 3_666 . . . ?
O4 Ti4 O8 C8 -95.0(5) 3_666 . . . ?
O4 Ti4 O14 Ti3 -11.4(4) 3_666 . . . ?
O4 Ti4 O14 C6 -162.1(4) 3_666 . . . ?
O4 Ti5 O16 Ti3 162.8(4) 3_666 . . . ?
O4 Ti5 O16 Ti4 11.63(13) 3_666 . . . ?
O5 Ti2 O21 C39 33.5(4) . . . . ?
O6 Ti1 O12 C28 94.9(5) . . . . ?
O6 Ti4 O8 C8 -18.5(5) . . . . ?
O6 Ti4 O14 Ti3 -88.35(15) . . . . ?
O6 Ti4 O14 C6 120.9(4) . . . . ?
O6 C1 C20 C8 63.8(5) . . . . ?
O6 C1 C20 C11 -179.0(4) . . . . ?
O6 C1 C20 C18 -62.0(5) . . . . ?
O7 Ti2 O21 C39 -49.0(4) . . . . ?
O8 Ti4 O14 Ti3 -176.16(15) . . . . ?
O8 Ti4 O14 C6 33.1(4) . . . . ?
O8 C8 C20 C1 -35.9(6) . . . . ?
O8 C8 C20 C11 -153.8(4) . . . . ?
O8 C8 C20 C18 88.5(5) . . . . ?
O10 Ti5 O16 Ti3 -19.3(4) . . . . ?
O10 Ti5 O16 Ti4 -170.48(16) . . . . ?
O11 C13 C25 C7 -170.3(6) . . . . ?
O11 C13 C25 C36 73.0(8) . . . . ?
O11 C13 C25 C38 -54.3(8) . . . . ?
O13 Ti3 O2 C22 49.1(4) . . . . ?
O14 Ti3 O2 C22 -33.6(4) . . . . ?
O14 Ti4 O8 C8 78.9(5) . . . . ?
O14 C6 C14 C12 -168.0(4) . . . . ?
O14 C6 C14 C22 -48.2(5) . . . . ?
O14 C6 C14 C30 73.4(5) . . . . ?
O15 Ti2 O21 C39 104.9(4) . . . . ?
O16 Ti3 O2 C22 -106.3(4) . . . . ?
O16 Ti4 O14 Ti3 -5.11(13) . . . . ?
O16 Ti4 O14 C6 -155.9(4) . . . . ?
O17 Ti2 O21 C39 -51.3(8) . . . . ?
O18 Ti1 O12 C28 -177.2(5) . . . . ?
O18 Ti5 O16 Ti3 146.8(3) 3_666 . . . ?
O18 Ti5 O16 Ti4 -4.4(4) 3_666 . . . ?
O18 C18 C20 C1 60.5(5) . . . . ?
O18 C18 C20 C8 -64.8(6) . . . . ?
O18 C18 C20 C11 177.8(4) . . . . ?
O20 Ti3 O2 C22 48.6(7) . . . . ?
O22 Ti5 O16 Ti3 77.1(4) . . . . ?
O22 Ti5 O16 Ti4 -74.06(15) . . . . ?
O22 C4 C24 C29 -17.7(9) . . . . ?
O24 Ti4 O8 C8 177.3(5) . . . . ?
O24 Ti4 O14 Ti3 82.07(16) . . . . ?
O24 Ti4 O14 C6 -68.7(4) . . . . ?
O24 C4 C24 C29 162.6(7) . . . . ?
O25 Ti2 O21 C39 -161.2(4) . . . . ?
O25 Ti3 O2 C22 155.4(4) . . . . ?
C2 C7 C25 C13 -53.3(11) . . . . ?
C2 C7 C25 C36 67.3(10) . . . . ?
C2 C7 C25 C38 -174.5(8) . . . . ?
C6 C14 C22 O2 71.2(5) . . . . ?
C6 C14 C30 O13 -53.1(5) . . . . ?
C7 C25 C36 O17 176.3(5) . . . . ?
C7 C25 C38 O15 -178.7(6) . . . . ?
C9 C12 C14 C6 -179.1(7) . . . . ?
C9 C12 C14 C22 61.1(9) . . . . ?
C9 C12 C14 C30 -60.0(9) . . . . ?
C10 C16 C21 C3 170.2(6) . . . . ?
C10 C16 C26 O9 55.4(6) . . . . ?
C10 C16 C28 O12 51.9(6) . . . . ?
C12 C14 C22 O2 -170.1(4) . . . . ?
C12 C14 C30 O13 -171.1(4) . . . . ?
C13 C25 C36 O17 -64.8(7) . . . . ?
C13 C25 C38 O15 62.6(7) . . . . ?
C19 C11 C20 C1 74.4(9) . . . . ?
C19 C11 C20 C8 -165.2(8) . . . . ?
C19 C11 C20 C18 -44.2(10) . . . . ?
C21 C16 C26 O9 -61.9(6) . . . . ?
C21 C16 C28 O12 168.5(5) . . . . ?
C22 C14 C30 O13 68.1(5) . . . . ?
C23 C5 C32 O5 174.1(5) . . . . ?
C23 C5 C34 O7 172.8(5) . . . . ?
C23 C5 C39 O21 167.0(5) . . . . ?
C26 C16 C21 C3 -70.0(7) . . . . ?
C26 C16 C28 O12 -69.2(6) . . . . ?
C28 C16 C21 C3 50.3(7) . . . . ?
C28 C16 C26 O9 177.0(4) . . . . ?
C30 C14 C22 O2 -50.0(5) . . . . ?
C32 C5 C23 C27 -71.6(8) . . . . ?
C32 C5 C34 O7 53.6(7) . . . . ?
C32 C5 C39 O21 -71.3(6) . . . . ?
C33 C12 C14 C6 64.5(8) . . . . ?
C33 C12 C14 C22 -55.3(8) . . . . ?
C33 C12 C14 C30 -176.4(7) . . . . ?
C34 C5 C23 C27 170.1(7) . . . . ?
C34 C5 C32 O5 -69.1(6) . . . . ?
C34 C5 C39 O21 49.7(7) . . . . ?
C36 C25 C38 O15 -64.7(8) . . . . ?
C37 C11 C20 C1 172.6(7) . . . . ?
C37 C11 C20 C8 -67.0(8) . . . . ?
C37 C11 C20 C18 54.1(9) . . . . ?
C38 C25 C36 O17 63.0(8) . . . . ?
C39 C5 C23 C27 50.1(9) . . . . ?
C39 C5 C32 O5 53.0(7) . . . . ?
C39 C5 C34 O7 -68.1(7) . . . . ?
O23 C15 C17 O3 51.2(18) . . . . ?
O23 C31 C35 O3 -52.0(18) . . . . ?
C15 O23 C31 C35 49.8(15) . . . . ?
C17 O3 C35 C31 51.8(19) . . . . ?
C31 O23 C15 C17 -47.8(14) . . . . ?
C35 O3 C17 C15 -51.4(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.070 -0.869 -0.228 3003.2 535.2 ?

_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 2.428
_oxdiff_exptl_absorpt_empirical_full_min 0.567

# start Validation Reply Form
_vrf_PLAT420_TOC-52              
;
PROBLEM: D-H Bond Without Acceptor O9 --H9 . Please Check
RESPONSE: The solvent molecules are disordered, which supposed to form 
hydrogen bond with water molecules have been removed by the SQUEEZE routine 
in the PLATON software package.
;
# end Validation Reply Form
####################################################################### 
# 
# 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-55
_database_code_depnum_ccdc_archive 'CCDC 2365532'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-07
_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         'C24 H48 Cl6 O13 Sn2 Ti2'
_chemical_formula_sum            'C24 H48 Cl6 O13 Sn2 Ti2'
_chemical_formula_weight         1090.50
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.98520(10)
_cell_length_b                   18.3443(2)
_cell_length_c                   25.5115(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.5520(10)
_cell_angle_gamma                90
_cell_volume                     4185.26(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13215
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.9720
_cell_measurement_theta_min      3.0250
_shelx_estimated_absorpt_T_max   0.400
_shelx_estimated_absorpt_T_min   0.134
_exptl_absorpt_coefficient_mu    11.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39786
_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            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15569
_diffrn_reflns_point_group_measured_fraction_full 0.598
_diffrn_reflns_point_group_measured_fraction_max 0.578
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.082
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00 102.00   0.50    0.08    --   75.49-128.00 134.00   68
  2  ω     79.00 104.00   0.50    0.08    --   75.49-125.00  60.00   50
  3  ω     52.00  77.00   0.50    0.08    --   75.49-142.00 -35.00   50
  4  ω      1.00  68.00   0.50    0.08    --   75.49 -38.00 150.00  134
  5  ω     91.00 117.00   0.50    0.08    --   75.49 142.00  20.00   52
  6  ω     -6.00  24.00   0.50    0.05    --   -1.25 -99.00  30.00   60
  7  ω     -8.00  26.00   0.50    0.05    --   -1.25 -99.00-150.00   68
  8  ω     -5.00  20.00   0.50    0.05    --   -1.25 -99.00 -30.00   50
  9  ω   -114.00 -70.00   0.50    0.08    --  -77.99 128.00-150.00   88
 10  ω    -70.00 -17.00   0.50    0.08    --  -77.99  38.00 -30.00  106
 11  ω   -106.00  -4.00   0.50    0.08    --  -77.99  77.00  30.00  204
 12  ω    -92.00  -9.00   0.50    0.08    --  -77.99  57.00  60.00  166
 13  ω     41.00  67.00   0.50    0.05    --   -1.25  57.00-120.00   52
 14  ω    -22.00  38.00   0.50    0.05    --   -1.25  57.00-120.00  120
 15  ω   -139.00 -91.00   0.50    0.08    --  -77.99 -99.00-120.00   96
 16  ω   -120.00 -67.00   0.50    0.08    --  -77.99-142.00 -35.00  106
 17  ω   -146.00-121.00   0.50    0.08    --  -77.99-142.00 -35.00   50
 18  ω   -104.00 -79.00   0.50    0.08    --  -77.99-125.00  90.00   50
 19  ω   -147.00-121.00   0.50    0.08    --  -77.99-125.00  90.00   52
 20  ω   -139.00-114.00   0.50    0.08    --  -77.99-128.00 134.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0074566000
_diffrn_orient_matrix_UB_12      -0.0722086000
_diffrn_orient_matrix_UB_13      -0.0074573000
_diffrn_orient_matrix_UB_21      0.0030311000
_diffrn_orient_matrix_UB_22      0.0099364000
_diffrn_orient_matrix_UB_23      -0.0518958000
_diffrn_orient_matrix_UB_31      0.1495431000
_diffrn_orient_matrix_UB_32      -0.0038349000
_diffrn_orient_matrix_UB_33      0.0057694000
_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         0.182
_reflns_Friedel_fraction_full    0.195
_reflns_Friedel_fraction_max     0.178
_reflns_number_gt                5386
_reflns_number_total             5471
_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         1.174
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.238(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.048
_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)+(0.0507P)²+27.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O2(H2a,H2b), O13(H13a,H13b)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C4(H4a,H4b), C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b),
 C10(H10a,H10b), C11(H11a,H11b), C13(H13c,H13d), C15(H15a,H15b), C16(H16a,H16b),
  C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C22(H22a,H22b), C24(H24a,H24b)
2.c Idealised Me refined as rotating group:
 C2(H2c,H2d,H2e), C9(H9a,H9b,H9c), C12(H12a,H12b,H12c), C23(H23a,H23b,H23c)
;
_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 0.71910(4) 0.30453(2) 0.63124(2) 0.01143(10) Uani 1 1 d . . . . .
Sn2 Sn 0.19032(4) 0.32895(3) 0.38137(2) 0.01320(11) Uani 1 1 d . . . . .
Ti1 Ti 0.39237(13) 0.26103(7) 0.56822(5) 0.0097(2) Uani 1 1 d . . . . .
Ti2 Ti 0.51560(13) 0.27630(7) 0.44178(5) 0.0111(2) Uani 1 1 d . . . . .
Cl1 Cl 0.9171(2) 0.22345(11) 0.66119(7) 0.0198(4) Uani 1 1 d . . . . .
Cl2 Cl -0.0017(2) 0.25331(12) 0.34393(8) 0.0234(4) Uani 1 1 d . . . . .
Cl3 Cl 0.2612(2) 0.37030(11) 0.29880(7) 0.0215(4) Uani 1 1 d . . . . .
Cl4 Cl 0.8490(2) 0.41895(10) 0.63016(8) 0.0202(4) Uani 1 1 d . . . . .
Cl5 Cl 0.0610(2) 0.43947(11) 0.39392(8) 0.0240(4) Uani 1 1 d . . . . .
Cl6 Cl 0.6517(2) 0.32846(11) 0.71726(7) 0.0183(4) Uani 1 1 d . . . . .
O1 O 0.5685(6) 0.2195(3) 0.6163(2) 0.0122(10) Uani 1 1 d . . . . .
O2 O 0.1296(6) 0.2956(3) 0.4549(2) 0.0170(11) Uani 1 1 d . . . . .
H2A H 0.167754 0.325513 0.479161 0.025 Uiso 1 1 d R U . . .
H2B H 0.171095 0.253683 0.463470 0.025 Uiso 1 1 d R U . . .
O3 O 0.4553(6) 0.2460(3) 0.5035(2) 0.0133(10) Uani 1 1 d . . . . .
O4 O 0.2925(6) 0.1750(3) 0.5742(2) 0.0146(11) Uani 1 1 d . . . . .
O5 O 0.2479(6) 0.3283(3) 0.5450(2) 0.0151(10) Uani 1 1 d . . . . .
O6 O 0.3160(6) 0.2837(3) 0.64486(19) 0.0114(10) Uani 1 1 d . . . . .
O7 O 0.3513(6) 0.2433(3) 0.38854(19) 0.0136(10) Uani 1 1 d . . . . .
O8 O 0.6662(6) 0.3406(3) 0.4733(2) 0.0177(11) Uani 1 1 d . . . . .
O9 O 0.6218(6) 0.1949(3) 0.4273(2) 0.0143(11) Uani 1 1 d . . . . .
O10 O 0.5285(6) 0.3483(3) 0.59216(19) 0.0107(9) Uani 1 1 d . . . . .
O11 O 0.3833(6) 0.3658(3) 0.4264(2) 0.0136(10) Uani 1 1 d . . . . .
O12 O 0.6004(6) 0.3170(3) 0.3698(2) 0.0148(11) Uani 1 1 d . . . . .
O13 O 0.7890(6) 0.2858(3) 0.5562(2) 0.0203(12) Uani 1 1 d . . . . .
H13A H 0.715248 0.295187 0.531987 0.030 Uiso 1 1 d R U . . .
H13B H 0.806968 0.239193 0.552186 0.030 Uiso 1 1 d R U . . .
C1 C 0.4675(8) 0.4172(4) 0.6052(3) 0.0145(14) Uani 1 1 d . . . . .
H1A H 0.470432 0.450565 0.574880 0.017 Uiso 1 1 calc R U . . .
H1B H 0.530863 0.438449 0.635294 0.017 Uiso 1 1 calc R U . . .
C2 C 0.4989(10) 0.0761(4) 0.2801(3) 0.0256(18) Uani 1 1 d . . . . .
H2C H 0.508922 0.055568 0.245204 0.038 Uiso 1 1 calc R U . . .
H2D H 0.393231 0.076539 0.286681 0.038 Uiso 1 1 calc R U . . .
H2E H 0.555724 0.046308 0.306978 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3264(9) 0.2308(4) 0.6874(3) 0.0148(14) Uani 1 1 d . . . . .
H3A H 0.226975 0.224170 0.700436 0.018 Uiso 1 1 calc R U . . .
H3B H 0.396448 0.248604 0.716948 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2858(9) 0.3569(4) 0.6630(3) 0.0135(14) Uani 1 1 d . . . . .
H4A H 0.355155 0.368559 0.694460 0.016 Uiso 1 1 calc R U . . .
H4B H 0.182324 0.359401 0.673204 0.016 Uiso 1 1 calc R U . . .
C5 C 0.5443(9) 0.1955(4) 0.3335(3) 0.0141(15) Uani 1 1 d . . . . .
C6 C 0.2806(8) 0.1313(4) 0.6198(3) 0.0135(14) Uani 1 1 d . . . . .
H6A H 0.306424 0.080303 0.611824 0.016 Uiso 1 1 calc R U . . .
H6B H 0.175737 0.132000 0.628630 0.016 Uiso 1 1 calc R U . . .
C7 C 0.7084(9) 0.4105(4) 0.4571(3) 0.0208(16) Uani 1 1 d . . . . .
H7A H 0.812929 0.408835 0.447933 0.025 Uiso 1 1 calc R U . . .
H7B H 0.704357 0.445152 0.486738 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3801(9) 0.1948(4) 0.3459(3) 0.0139(15) Uani 1 1 d . . . . .
H8A H 0.315668 0.209027 0.313874 0.017 Uiso 1 1 calc R U . . .
H8B H 0.352526 0.144493 0.355254 0.017 Uiso 1 1 calc R U . . .
C9 C 0.2309(9) 0.0714(4) 0.7239(3) 0.0196(15) Uani 1 1 d . . . . .
H9A H 0.198812 0.033274 0.698430 0.029 Uiso 1 1 calc R U . . .
H9B H 0.157363 0.111061 0.721418 0.029 Uiso 1 1 calc R U . . .
H9C H 0.238836 0.050983 0.759594 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6295(8) 0.3931(4) 0.3611(3) 0.0158(14) Uani 1 1 d . . . . .
H10A H 0.561300 0.410930 0.330975 0.019 Uiso 1 1 calc R U . . .
H10B H 0.733437 0.399067 0.352005 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4416(9) 0.4381(4) 0.4224(3) 0.0186(15) Uani 1 1 d . . . . .
H11A H 0.434135 0.464113 0.456090 0.022 Uiso 1 1 calc R U . . .
H11B H 0.380092 0.464928 0.394441 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3226(9) 0.5088(4) 0.6945(3) 0.0218(16) Uani 1 1 d . . . . .
H12A H 0.304632 0.560776 0.700143 0.033 Uiso 1 1 calc R U . . .
H12B H 0.430422 0.499221 0.698818 0.033 Uiso 1 1 calc R U . . .
H12C H 0.273385 0.480057 0.720201 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3837(9) 0.1012(4) 0.7120(3) 0.0197(15) Uani 1 1 d . . . . .
H13C H 0.432253 0.123774 0.744543 0.024 Uiso 1 1 calc R U . . .
H13D H 0.446720 0.059520 0.703198 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3822(9) 0.1573(4) 0.6673(3) 0.0150(14) Uani 1 1 d . . . . .
C15 C 0.5589(8) 0.1531(4) 0.2826(3) 0.0172(14) Uani 1 1 d . . . . .
H15A H 0.506713 0.180933 0.253056 0.021 Uiso 1 1 calc R U . . .
H15B H 0.666086 0.151246 0.276667 0.021 Uiso 1 1 calc R U . . .
C16 C 0.2592(8) 0.4875(4) 0.6386(3) 0.0174(15) Uani 1 1 d . . . . .
H16A H 0.291122 0.524475 0.613779 0.021 Uiso 1 1 calc R U . . .
H16B H 0.148691 0.489239 0.636842 0.021 Uiso 1 1 calc R U . . .
C17 C 0.5453(8) 0.1625(4) 0.6532(3) 0.0152(15) Uani 1 1 d . . . . .
H17A H 0.611956 0.171030 0.685881 0.018 Uiso 1 1 calc R U . . .
H17B H 0.573950 0.115359 0.638240 0.018 Uiso 1 1 calc R U . . .
C18 C 0.5947(9) 0.2730(4) 0.3231(3) 0.0157(14) Uani 1 1 d . . . . .
H18A H 0.695067 0.271683 0.310178 0.019 Uiso 1 1 calc R U . . .
H18B H 0.524594 0.295298 0.295359 0.019 Uiso 1 1 calc R U . . .
C19 C 0.6535(10) 0.5185(4) 0.3970(3) 0.0230(17) Uani 1 1 d . . . . .
H19A H 0.761184 0.518337 0.391635 0.028 Uiso 1 1 calc R U . . .
H19B H 0.598114 0.532846 0.363141 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3053(9) 0.4119(4) 0.6198(3) 0.0152(14) Uani 1 1 d . . . . .
C21 C 0.6071(8) 0.4381(4) 0.4097(3) 0.0139(14) Uani 1 1 d . . . . .
C22 C 0.2023(8) 0.3932(4) 0.5697(3) 0.0169(15) Uani 1 1 d . . . . .
H22A H 0.098691 0.387046 0.579129 0.020 Uiso 1 1 calc R U . . .
H22B H 0.202795 0.434253 0.544561 0.020 Uiso 1 1 calc R U . . .
C23 C 0.6286(13) 0.5761(6) 0.4367(5) 0.047(3) Uani 1 1 d . . . . .
H23A H 0.673245 0.621996 0.426396 0.071 Uiso 1 1 calc R U . . .
H23B H 0.675323 0.561051 0.471345 0.071 Uiso 1 1 calc R U . . .
H23C H 0.521047 0.582873 0.438447 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6436(9) 0.1611(4) 0.3789(3) 0.0171(15) Uani 1 1 d . . . . .
H24A H 0.620212 0.108487 0.381050 0.021 Uiso 1 1 calc R U . . .
H24B H 0.749770 0.165873 0.372126 0.021 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 2.3867(18) . ?
Sn1 Cl4 2.4033(19) . ?
Sn1 Cl6 2.3732(18) . ?
Sn1 O1 2.076(5) . ?
Sn1 O10 2.059(5) . ?
Sn1 O13 2.100(5) . ?
Sn2 Cl2 2.344(2) . ?
Sn2 Cl3 2.3827(18) . ?
Sn2 Cl5 2.374(2) . ?
Sn2 O2 2.095(5) . ?
Sn2 O7 2.131(5) . ?
Sn2 O11 2.097(5) . ?
Ti1 O1 2.054(5) . ?
Ti1 O3 1.817(6) . ?
Ti1 O4 1.829(5) . ?
Ti1 O5 1.847(5) . ?
Ti1 O6 2.174(5) . ?
Ti1 O10 2.071(5) . ?
Ti2 O3 1.802(6) . ?
Ti2 O7 2.001(5) . ?
Ti2 O8 1.913(6) . ?
Ti2 O9 1.829(5) . ?
Ti2 O11 2.043(5) . ?
Ti2 O12 2.186(5) . ?
O1 C17 1.435(8) . ?
O2 H2A 0.8719 . ?
O2 H2B 0.8735 . ?
O4 C6 1.426(8) . ?
O5 C22 1.425(9) . ?
O6 C3 1.452(8) . ?
O6 C4 1.454(8) . ?
O7 C8 1.448(8) . ?
O8 C7 1.411(9) . ?
O9 C24 1.411(8) . ?
O10 C1 1.429(8) . ?
O11 C11 1.434(9) . ?
O12 C10 1.441(9) . ?
O12 C18 1.436(8) . ?
O13 H13A 0.8778 . ?
O13 H13B 0.8775 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C20 1.541(10) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 C15 1.510(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C14 1.542(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C20 1.519(10) . ?
C5 C8 1.538(11) . ?
C5 C15 1.531(10) . ?
C5 C18 1.524(10) . ?
C5 C24 1.528(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C14 1.522(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C21 1.529(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C13 1.535(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C21 1.520(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C21 1.553(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C16 1.534(10) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.535(10) . ?
C14 C17 1.546(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C20 1.537(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C21 1.574(10) . ?
C19 C23 1.495(14) . ?
C20 C22 1.541(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 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
Cl1 Sn1 Cl4 101.55(7) . . ?
Cl6 Sn1 Cl1 93.91(6) . . ?
Cl6 Sn1 Cl4 90.95(7) . . ?
O1 Sn1 Cl1 92.44(15) . . ?
O1 Sn1 Cl4 164.36(15) . . ?
O1 Sn1 Cl6 95.08(15) . . ?
O1 Sn1 O13 87.5(2) . . ?
O10 Sn1 Cl1 163.14(14) . . ?
O10 Sn1 Cl4 92.06(15) . . ?
O10 Sn1 Cl6 95.79(14) . . ?
O10 Sn1 O1 73.0(2) . . ?
O10 Sn1 O13 86.0(2) . . ?
O13 Sn1 Cl1 84.87(16) . . ?
O13 Sn1 Cl4 86.81(18) . . ?
O13 Sn1 Cl6 177.18(17) . . ?
Cl2 Sn2 Cl3 94.43(7) . . ?
Cl2 Sn2 Cl5 102.11(8) . . ?
Cl5 Sn2 Cl3 91.35(7) . . ?
O2 Sn2 Cl2 86.96(16) . . ?
O2 Sn2 Cl3 178.32(17) . . ?
O2 Sn2 Cl5 87.43(16) . . ?
O2 Sn2 O7 86.6(2) . . ?
O2 Sn2 O11 82.9(2) . . ?
O7 Sn2 Cl2 93.73(15) . . ?
O7 Sn2 Cl3 94.21(14) . . ?
O7 Sn2 Cl5 162.75(15) . . ?
O11 Sn2 Cl2 161.98(14) . . ?
O11 Sn2 Cl3 95.98(15) . . ?
O11 Sn2 Cl5 92.32(15) . . ?
O11 Sn2 O7 70.9(2) . . ?
O1 Ti1 O6 80.0(2) . . ?
O1 Ti1 O10 73.2(2) . . ?
O3 Ti1 O1 101.4(2) . . ?
O3 Ti1 O4 98.3(3) . . ?
O3 Ti1 O5 94.7(2) . . ?
O3 Ti1 O6 177.7(2) . . ?
O3 Ti1 O10 99.1(2) . . ?
O4 Ti1 O1 89.2(2) . . ?
O4 Ti1 O5 105.5(2) . . ?
O4 Ti1 O6 83.7(2) . . ?
O4 Ti1 O10 157.4(2) . . ?
O5 Ti1 O1 156.5(2) . . ?
O5 Ti1 O6 83.5(2) . . ?
O5 Ti1 O10 87.4(2) . . ?
O10 Ti1 O6 79.4(2) . . ?
O3 Ti2 O7 103.6(2) . . ?
O3 Ti2 O8 94.7(2) . . ?
O3 Ti2 O9 97.6(2) . . ?
O3 Ti2 O11 101.4(2) . . ?
O3 Ti2 O12 176.2(2) . . ?
O7 Ti2 O11 74.7(2) . . ?
O7 Ti2 O12 80.1(2) . . ?
O8 Ti2 O7 156.6(2) . . ?
O8 Ti2 O11 87.7(2) . . ?
O8 Ti2 O12 81.5(2) . . ?
O9 Ti2 O7 88.9(2) . . ?
O9 Ti2 O8 103.1(3) . . ?
O9 Ti2 O11 157.3(2) . . ?
O9 Ti2 O12 83.0(2) . . ?
O11 Ti2 O12 78.9(2) . . ?
Ti1 O1 Sn1 106.3(2) . . ?
C17 O1 Sn1 124.1(4) . . ?
C17 O1 Ti1 120.7(4) . . ?
Sn2 O2 H2A 109.5 . . ?
Sn2 O2 H2B 109.8 . . ?
H2A O2 H2B 104.3 . . ?
Ti2 O3 Ti1 153.3(3) . . ?
C6 O4 Ti1 129.0(5) . . ?
C22 O5 Ti1 129.8(5) . . ?
C3 O6 Ti1 122.8(4) . . ?
C3 O6 C4 112.3(5) . . ?
C4 O6 Ti1 123.3(4) . . ?
Ti2 O7 Sn2 106.6(2) . . ?
C8 O7 Sn2 123.9(4) . . ?
C8 O7 Ti2 121.5(4) . . ?
C7 O8 Ti2 129.6(5) . . ?
C24 O9 Ti2 130.9(5) . . ?
Sn1 O10 Ti1 106.3(2) . . ?
C1 O10 Sn1 123.5(4) . . ?
C1 O10 Ti1 121.5(4) . . ?
Ti2 O11 Sn2 106.3(2) . . ?
C11 O11 Sn2 123.2(5) . . ?
C11 O11 Ti2 123.2(5) . . ?
C10 O12 Ti2 123.0(4) . . ?
C18 O12 Ti2 121.2(4) . . ?
C18 O12 C10 114.1(5) . . ?
Sn1 O13 H13A 109.7 . . ?
Sn1 O13 H13B 109.9 . . ?
H13A O13 H13B 104.2 . . ?
O10 C1 H1A 108.9 . . ?
O10 C1 H1B 108.9 . . ?
O10 C1 C20 113.2(6) . . ?
H1A C1 H1B 107.8 . . ?
C20 C1 H1A 108.9 . . ?
C20 C1 H1B 108.9 . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C15 C2 H2C 109.5 . . ?
C15 C2 H2D 109.5 . . ?
C15 C2 H2E 109.5 . . ?
O6 C3 H3A 109.7 . . ?
O6 C3 H3B 109.7 . . ?
O6 C3 C14 109.6(6) . . ?
H3A C3 H3B 108.2 . . ?
C14 C3 H3A 109.7 . . ?
C14 C3 H3B 109.7 . . ?
O6 C4 H4A 109.6 . . ?
O6 C4 H4B 109.6 . . ?
O6 C4 C20 110.1(6) . . ?
H4A C4 H4B 108.2 . . ?
C20 C4 H4A 109.6 . . ?
C20 C4 H4B 109.6 . . ?
C15 C5 C8 109.4(6) . . ?
C18 C5 C8 110.5(6) . . ?
C18 C5 C15 106.0(6) . . ?
C18 C5 C24 110.8(6) . . ?
C24 C5 C8 110.0(6) . . ?
C24 C5 C15 110.0(6) . . ?
O4 C6 H6A 109.0 . . ?
O4 C6 H6B 109.0 . . ?
O4 C6 C14 112.8(6) . . ?
H6A C6 H6B 107.8 . . ?
C14 C6 H6A 109.0 . . ?
C14 C6 H6B 109.0 . . ?
O8 C7 H7A 109.2 . . ?
O8 C7 H7B 109.2 . . ?
O8 C7 C21 112.1(6) . . ?
H7A C7 H7B 107.9 . . ?
C21 C7 H7A 109.2 . . ?
C21 C7 H7B 109.2 . . ?
O7 C8 C5 113.2(6) . . ?
O7 C8 H8A 108.9 . . ?
O7 C8 H8B 108.9 . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C9 H9A 109.5 . . ?
C13 C9 H9B 109.5 . . ?
C13 C9 H9C 109.5 . . ?
O12 C10 H10A 109.4 . . ?
O12 C10 H10B 109.4 . . ?
O12 C10 C21 111.1(6) . . ?
H10A C10 H10B 108.0 . . ?
C21 C10 H10A 109.4 . . ?
C21 C10 H10B 109.4 . . ?
O11 C11 H11A 109.2 . . ?
O11 C11 H11B 109.2 . . ?
O11 C11 C21 112.2(6) . . ?
H11A C11 H11B 107.9 . . ?
C21 C11 H11A 109.2 . . ?
C21 C11 H11B 109.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C12 H12A 109.5 . . ?
C16 C12 H12B 109.5 . . ?
C16 C12 H12C 109.5 . . ?
C9 C13 H13C 108.2 . . ?
C9 C13 H13D 108.2 . . ?
H13C C13 H13D 107.4 . . ?
C14 C13 C9 116.2(7) . . ?
C14 C13 H13C 108.2 . . ?
C14 C13 H13D 108.2 . . ?
C3 C14 C17 111.7(7) . . ?
C6 C14 C3 110.4(6) . . ?
C6 C14 C13 110.0(6) . . ?
C6 C14 C17 110.1(6) . . ?
C13 C14 C3 108.6(6) . . ?
C13 C14 C17 105.9(6) . . ?
C2 C15 C5 116.8(7) . . ?
C2 C15 H15A 108.1 . . ?
C2 C15 H15B 108.1 . . ?
C5 C15 H15A 108.1 . . ?
C5 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C12 C16 H16A 108.4 . . ?
C12 C16 H16B 108.4 . . ?
C12 C16 C20 115.7(6) . . ?
H16A C16 H16B 107.4 . . ?
C20 C16 H16A 108.4 . . ?
C20 C16 H16B 108.4 . . ?
O1 C17 C14 113.5(6) . . ?
O1 C17 H17A 108.9 . . ?
O1 C17 H17B 108.9 . . ?
C14 C17 H17A 108.9 . . ?
C14 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
O12 C18 C5 111.6(6) . . ?
O12 C18 H18A 109.3 . . ?
O12 C18 H18B 109.3 . . ?
C5 C18 H18A 109.3 . . ?
C5 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
H19A C19 H19B 107.2 . . ?
C21 C19 H19A 107.9 . . ?
C21 C19 H19B 107.9 . . ?
C23 C19 H19A 107.9 . . ?
C23 C19 H19B 107.9 . . ?
C23 C19 C21 117.5(7) . . ?
C4 C20 C1 113.3(6) . . ?
C4 C20 C16 108.6(6) . . ?
C4 C20 C22 110.6(6) . . ?
C16 C20 C1 108.0(6) . . ?
C16 C20 C22 107.5(6) . . ?
C22 C20 C1 108.7(6) . . ?
C7 C21 C11 110.1(6) . . ?
C7 C21 C19 108.9(6) . . ?
C10 C21 C7 110.5(6) . . ?
C10 C21 C11 112.1(6) . . ?
C10 C21 C19 106.4(6) . . ?
C11 C21 C19 108.7(6) . . ?
O5 C22 C20 112.1(6) . . ?
O5 C22 H22A 109.2 . . ?
O5 C22 H22B 109.2 . . ?
C20 C22 H22A 109.2 . . ?
C20 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O9 C24 C5 111.2(6) . . ?
O9 C24 H24A 109.4 . . ?
O9 C24 H24B 109.4 . . ?
C5 C24 H24A 109.4 . . ?
C5 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O1 C17 C14 121.4(6) . . . . ?
Sn1 O10 C1 C20 -121.7(5) . . . . ?
Sn2 O7 C8 C5 122.8(6) . . . . ?
Sn2 O11 C11 C21 -124.2(6) . . . . ?
Ti1 O1 C17 C14 -21.3(8) . . . . ?
Ti1 O4 C6 C14 -8.1(9) . . . . ?
Ti1 O5 C22 C20 8.1(9) . . . . ?
Ti1 O6 C3 C14 -5.8(8) . . . . ?
Ti1 O6 C4 C20 3.8(8) . . . . ?
Ti1 O10 C1 C20 21.5(8) . . . . ?
Ti2 O7 C8 C5 -21.8(8) . . . . ?
Ti2 O8 C7 C21 5.1(10) . . . . ?
Ti2 O9 C24 C5 -8.2(9) . . . . ?
Ti2 O11 C11 C21 21.9(8) . . . . ?
Ti2 O12 C10 C21 5.2(8) . . . . ?
Ti2 O12 C18 C5 -7.6(8) . . . . ?
O1 Ti1 O3 Ti2 -114.4(8) . . . . ?
O1 Ti1 O4 C6 42.4(6) . . . . ?
O1 Ti1 O5 C22 -9.0(10) . . . . ?
O3 Ti1 O4 C6 143.8(6) . . . . ?
O3 Ti1 O5 C22 -142.1(6) . . . . ?
O3 Ti2 O9 C24 146.0(6) . . . . ?
O4 Ti1 O3 Ti2 154.8(8) . . . . ?
O4 Ti1 O5 C22 118.0(6) . . . . ?
O4 C6 C14 C3 69.4(8) . . . . ?
O4 C6 C14 C13 -170.7(6) . . . . ?
O4 C6 C14 C17 -54.3(8) . . . . ?
O5 Ti1 O3 Ti2 48.3(8) . . . . ?
O5 Ti1 O4 C6 -119.0(6) . . . . ?
O6 Ti1 O4 C6 -37.6(6) . . . . ?
O6 Ti1 O5 C22 36.5(6) . . . . ?
O6 C3 C14 C6 -56.1(8) . . . . ?
O6 C3 C14 C13 -176.8(6) . . . . ?
O6 C3 C14 C17 66.7(8) . . . . ?
O6 C4 C20 C1 -65.0(8) . . . . ?
O6 C4 C20 C16 175.1(6) . . . . ?
O6 C4 C20 C22 57.3(8) . . . . ?
O7 Ti2 O3 Ti1 -114.0(8) . . . . ?
O7 Ti2 O9 C24 42.4(6) . . . . ?
O8 Ti2 O3 Ti1 51.3(8) . . . . ?
O8 Ti2 O9 C24 -117.3(6) . . . . ?
O8 C7 C21 C10 -67.9(8) . . . . ?
O8 C7 C21 C11 56.5(8) . . . . ?
O8 C7 C21 C19 175.6(6) . . . . ?
O9 Ti2 O3 Ti1 155.3(8) . . . . ?
O10 Ti1 O3 Ti2 -39.8(8) . . . . ?
O10 Ti1 O4 C6 4.0(10) . . . . ?
O10 Ti1 O5 C22 -43.1(6) . . . . ?
O10 C1 C20 C4 53.7(8) . . . . ?
O10 C1 C20 C16 174.0(6) . . . . ?
O10 C1 C20 C22 -69.6(8) . . . . ?
O11 Ti2 O3 Ti1 -37.3(8) . . . . ?
O11 Ti2 O9 C24 -0.4(11) . . . . ?
O11 C11 C21 C7 -69.9(8) . . . . ?
O11 C11 C21 C10 53.6(8) . . . . ?
O11 C11 C21 C19 170.9(6) . . . . ?
O12 Ti2 O9 C24 -37.7(6) . . . . ?
O12 C10 C21 C7 57.7(8) . . . . ?
O12 C10 C21 C11 -65.5(8) . . . . ?
O12 C10 C21 C19 175.8(6) . . . . ?
C1 C20 C22 O5 55.8(8) . . . . ?
C3 O6 C4 C20 169.2(6) . . . . ?
C3 C14 C17 O1 -54.6(8) . . . . ?
C4 O6 C3 C14 -171.3(6) . . . . ?
C4 C20 C22 O5 -69.2(8) . . . . ?
C6 C14 C17 O1 68.4(8) . . . . ?
C8 C5 C15 C2 -54.1(9) . . . . ?
C8 C5 C18 O12 67.3(8) . . . . ?
C8 C5 C24 O9 -53.9(8) . . . . ?
C9 C13 C14 C3 74.8(9) . . . . ?
C9 C13 C14 C6 -46.1(9) . . . . ?
C9 C13 C14 C17 -165.1(7) . . . . ?
C10 O12 C18 C5 -172.8(6) . . . . ?
C12 C16 C20 C1 -76.4(8) . . . . ?
C12 C16 C20 C4 46.7(9) . . . . ?
C12 C16 C20 C22 166.5(7) . . . . ?
C13 C14 C17 O1 -172.7(6) . . . . ?
C15 C5 C8 O7 -170.5(6) . . . . ?
C15 C5 C18 O12 -174.3(6) . . . . ?
C15 C5 C24 O9 -174.5(6) . . . . ?
C16 C20 C22 O5 172.4(6) . . . . ?
C18 O12 C10 C21 170.1(6) . . . . ?
C18 C5 C8 O7 -54.2(8) . . . . ?
C18 C5 C15 C2 -173.2(7) . . . . ?
C18 C5 C24 O9 68.7(8) . . . . ?
C23 C19 C21 C7 -66.4(10) . . . . ?
C23 C19 C21 C10 174.4(8) . . . . ?
C23 C19 C21 C11 53.5(10) . . . . ?
C24 C5 C8 O7 68.5(8) . . . . ?
C24 C5 C15 C2 66.9(9) . . . . ?
C24 C5 C18 O12 -55.0(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.318 -0.079 0.020 128.5 29.5 ?
2 -0.080 0.062 0.303 39.1 2.8 ?
3 -0.335 0.079 0.520 128.5 32.3 ?
4 -0.080 -0.062 0.803 39.1 1.9 ?
5 0.191 0.421 0.020 128.5 29.5 ?
6 -0.488 0.579 0.520 128.5 32.3 ?
7 0.420 0.438 0.803 39.1 1.9 ?
8 0.420 0.562 0.303 39.1 2.8 ?

_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 2.027
_oxdiff_exptl_absorpt_empirical_full_min 0.589

# start Validation Reply Form
_vrf_PLAT420_TOC-55              
;
PROBLEM: D-H Bond Without Acceptor O2 --H2B . Please Check
RESPONSE: The solvent molecules are disordered, which supposed to form 
hydrogen bond with water molecules have been removed by the SQUEEZE routine 
in the PLATON software package.
;
_vrf_PLAT987_TOC-55              
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: The Flack value was 0.238(10). All data fit a single domain, no twin.
;
# end Validation Reply Form
####################################################################### 
# 
# 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-56
_database_code_depnum_ccdc_archive 'CCDC 2365533'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H88 Cl6 O26 Sn2 Ti6'
_chemical_formula_sum            'C48 H88 Cl6 O26 Sn2 Ti6'
_chemical_formula_weight         1818.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Sn C 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'
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                   12.3168(4)
_cell_length_b                   14.0058(4)
_cell_length_c                   15.4344(3)
_cell_angle_alpha                110.064(2)
_cell_angle_beta                 92.418(2)
_cell_angle_gamma                112.772(3)
_cell_volume                     2258.45(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17563
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      60.1170
_cell_measurement_theta_min      3.2530
_shelx_estimated_absorpt_T_max   0.529
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    7.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05630
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27705
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.164
_diffrn_reflns_theta_min         3.231
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_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 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    110.00 148.00   0.50    0.05    --   75.32 125.00-120.00   76
  2  ω     93.00 147.00   0.50    0.05    --   75.32 106.00 -52.00  108
  3  ω     90.00 148.00   0.50    0.05    --   75.32 125.00 -30.00  116
  4  ω     56.00 145.00   0.50    0.05    --   75.32  57.00  60.00  178
  5  ω   -149.00 -56.00   0.50    0.05    --  -78.14 -57.00-120.00  186
  6  ω      9.00  35.00   0.50    0.05    --   -1.41 -99.00  30.00   52
  7  ω     -6.00  38.00   0.50    0.05    --   -1.41 -99.00  90.00   88
  8  ω   -147.00-106.00   0.50    0.05    --  -78.14 -99.00-180.00   82
  9  ω   -149.00 -79.00   0.50    0.05    --  -78.14-125.00-180.00  140
 10  ω   -137.00 -89.00   0.50    0.05    --  -78.14-106.00-151.00   96
 11  ω   -106.00 -50.00   0.50    0.05    --  -78.14 106.00 -52.00  112
 12  ω   -100.00 -41.00   0.50    0.05    --  -78.14 125.00 -60.00  118
 13  ω   -101.00 -21.00   0.50    0.05    --  -78.14 125.00  30.00  160
 14  ω   -108.00 -58.00   0.50    0.05    --  -78.14 125.00  60.00  100
 15  ω    -53.00 -28.00   0.50    0.05    --  -78.14 125.00  60.00   50
 16  ω    -68.00  -1.00   0.50    0.05    --  -78.14  38.00  60.00  134
 17  ω    -16.00  73.00   0.50    0.05    --   -1.41  57.00-150.00  178
 18  ω    -96.00 -10.00   0.50    0.05    --  -78.14  57.00-150.00  172
 19  ω    -18.00  53.00   0.50    0.05    --   -1.41  57.00 -60.00  142
 20  ω      2.00  71.00   0.50    0.05    --   75.32 -38.00  90.00  138
 21  ω     21.00  46.00   0.50    0.05    --   75.32-125.00 -60.00   50
 22  ω     71.00  97.00   0.50    0.05    --   75.32-125.00 -60.00   52
 23  ω     46.00  98.00   0.50    0.05    --   75.32-125.00 -90.00  104
 24  ω     63.00  96.00   0.50    0.05    --   75.32-106.00-151.00   66
 25  ω      2.00  41.00   0.50    0.05    --   75.32 -38.00-120.00   78
;
_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      -0.1203902000
_diffrn_orient_matrix_UB_12      -0.0466426000
_diffrn_orient_matrix_UB_13      -0.0184260000
_diffrn_orient_matrix_UB_21      -0.0003864000
_diffrn_orient_matrix_UB_22      -0.0103150000
_diffrn_orient_matrix_UB_23      -0.0895578000
_diffrn_orient_matrix_UB_31      -0.0017913000
_diffrn_orient_matrix_UB_32      -0.1019923000
_diffrn_orient_matrix_UB_33      -0.0231484000
_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                8403
_reflns_number_total             9981
_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         2.889
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         9981
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.078
_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)+(0.1231P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C47, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C8(H8a,H8b), C12(H12a,H12b), C16(H16a,H16b), C25(H25a,H25b),
 C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b), C32(H32a,H32b), C33(H33a,H33b),
  C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b), C41(H41a,H41b), C44(H44a,
 H44b), C48(H48a,H48b)
3.b Idealised Me refined as rotating group:
 C39(H39a,H39b,H39c), C43(H43a,H43b,H43c), C45(H45a,H45b,H45c), C47(H47a,H47b,
 H47c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.71916(2) 0.34649(2) 0.67702(2) 0.02456(11) Uani 1 1 d . . . . .
Ti4 Ti 0.57400(6) 0.47795(6) 0.59212(5) 0.02103(17) Uani 1 1 d . . . . .
Ti5 Ti 0.54063(6) 0.44361(6) 0.78917(5) 0.02090(17) Uani 1 1 d . . . . .
Ti6 Ti 0.30523(6) 0.34462(6) 0.50386(5) 0.02202(17) Uani 1 1 d . . . . .
Cl4 Cl 0.74639(11) 0.23846(10) 0.76084(8) 0.0357(3) Uani 1 1 d . . . . .
Cl5 Cl 0.93033(9) 0.44670(11) 0.69463(8) 0.0370(3) Uani 1 1 d . . . . .
Cl6 Cl 0.68003(12) 0.19891(10) 0.52767(8) 0.0394(3) Uani 1 1 d . . . . .
O4 O 0.4118(2) 0.5156(2) 0.54267(19) 0.0210(5) Uani 1 1 d . . . . .
O8 O 0.3679(2) 0.3579(2) 0.7617(2) 0.0242(6) Uani 1 1 d . . . . .
O12 O 0.3229(3) 0.3581(2) 0.3812(2) 0.0250(6) Uani 1 1 d . . . . .
O15 O 0.2703(2) 0.3873(2) 0.6357(2) 0.0240(6) Uani 1 1 d . . . . .
O16 O 0.4395(3) 0.3350(2) 0.5325(2) 0.0238(6) Uani 1 1 d . . . . .
O17 O 0.1610(3) 0.3937(3) 0.4853(2) 0.0279(6) Uani 1 1 d . . . . .
O19 O 0.5384(3) 0.5135(2) 0.7119(2) 0.0244(6) Uani 1 1 d . . . . .
O20 O 0.5415(2) 0.3012(2) 0.6911(2) 0.0240(6) Uani 1 1 d . . . . .
O21 O 0.7145(3) 0.4682(2) 0.8014(2) 0.0260(6) Uani 1 1 d . . . . .
O23 O 0.1922(3) 0.2024(2) 0.4469(2) 0.0308(7) Uani 1 1 d . . . . .
O24 O 0.6887(2) 0.4402(2) 0.6098(2) 0.0236(6) Uani 1 1 d . . . . .
O25 O 0.5783(3) 0.5563(2) 0.9042(2) 0.0288(6) Uani 1 1 d . . . . .
O26 O 0.5353(3) 0.3439(2) 0.8735(2) 0.0261(6) Uani 1 1 d . . . . .
C4 C 0.3030(4) 0.2463(3) 0.7557(3) 0.0259(8) Uani 1 1 d . . . . .
H4A H 0.234947 0.205400 0.701013 0.031 Uiso 1 1 calc R U . . .
H4B H 0.269284 0.248909 0.813094 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3878(4) 0.6026(3) 0.6106(3) 0.0245(8) Uani 1 1 d . . . . .
H8A H 0.397533 0.661712 0.586266 0.029 Uiso 1 1 calc R U . . .
H8B H 0.447715 0.637621 0.669984 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1615(4) 0.4981(4) 0.5414(3) 0.0299(9) Uani 1 1 d . . . . .
H12A H 0.082176 0.485236 0.558906 0.036 Uiso 1 1 calc R U . . .
H12B H 0.176269 0.546324 0.504965 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2466(4) 0.4828(4) 0.6853(3) 0.0274(9) Uani 1 1 d . . . . .
H16A H 0.302497 0.527291 0.747262 0.033 Uiso 1 1 calc R U . . .
H16B H 0.163686 0.455760 0.696752 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3807(4) 0.1811(3) 0.7452(3) 0.0286(9) Uani 1 1 d . . . . .
C24 C 0.2608(4) 0.5581(4) 0.6317(3) 0.0252(8) Uani 1 1 d . . . . .
C25 C 0.0953(4) 0.1588(4) 0.3699(4) 0.0379(11) Uani 1 1 d . . . . .
H25A H 0.018503 0.135522 0.391842 0.045 Uiso 1 1 calc R U . . .
H25B H 0.095295 0.091150 0.320752 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2393(4) 0.6601(4) 0.6940(3) 0.0333(10) Uani 1 1 d . . . . .
H27A H 0.234794 0.702509 0.655314 0.040 Uiso 1 1 calc R U . . .
H27B H 0.159749 0.630696 0.710856 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6331(4) 0.3836(4) 0.9513(3) 0.0324(10) Uani 1 1 d . . . . .
H28A H 0.675734 0.334659 0.935691 0.039 Uiso 1 1 calc R U . . .
H28B H 0.600426 0.379894 1.008204 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0802(4) 0.3399(4) 0.3952(3) 0.0346(10) Uani 1 1 d . . . . .
H29A H 0.090270 0.396377 0.367669 0.042 Uiso 1 1 calc R U . . .
H29B H -0.003669 0.309871 0.404180 0.042 Uiso 1 1 calc R U . . .
C31 C 0.1028(4) 0.2441(4) 0.3267(3) 0.0323(10) Uani 1 1 d . . . . .
C32 C 0.2253(4) 0.2882(4) 0.3005(3) 0.0315(9) Uani 1 1 d . . . . .
H32A H 0.239946 0.223493 0.261120 0.038 Uiso 1 1 calc R U . . .
H32B H 0.224254 0.332030 0.262294 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6560(4) 0.5810(4) 0.9882(3) 0.0365(11) Uani 1 1 d . . . . .
H33A H 0.608138 0.571762 1.037088 0.044 Uiso 1 1 calc R U . . .
H33B H 0.716371 0.660338 1.011853 0.044 Uiso 1 1 calc R U . . .
C35 C 0.8108(5) 0.5469(6) 1.0630(4) 0.0502(14) Uani 1 1 d . . . . .
H35A H 0.874482 0.621041 1.071297 0.060 Uiso 1 1 calc R U . . .
H35B H 0.768049 0.559697 1.115690 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4674(4) 0.2234(4) 0.8378(3) 0.0290(9) Uani 1 1 d . . . . .
H36A H 0.421394 0.202707 0.884760 0.035 Uiso 1 1 calc R U . . .
H36B H 0.523124 0.187046 0.827632 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7916(4) 0.5128(5) 0.8920(3) 0.0353(10) Uani 1 1 d . . . . .
H37A H 0.846169 0.592644 0.907756 0.042 Uiso 1 1 calc R U . . .
H37B H 0.841628 0.471234 0.888315 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3296(5) 0.7412(4) 0.7831(4) 0.0441(12) Uani 1 1 d . . . . .
H39A H 0.407118 0.778860 0.767753 0.066 Uiso 1 1 calc R U . . .
H39B H 0.338738 0.700535 0.821293 0.066 Uiso 1 1 calc R U . . .
H39C H 0.302044 0.797414 0.818455 0.066 Uiso 1 1 calc R U . . .
C40 C 0.7208(4) 0.5043(4) 0.9712(3) 0.0331(10) Uani 1 1 d . . . . .
C41 C 0.0032(5) 0.1814(5) 0.2363(4) 0.0479(13) Uani 1 1 d . U . . .
H41A H 0.015216 0.115385 0.196294 0.057 Uiso 1 1 calc R U . . .
H41B H -0.074590 0.151953 0.255649 0.057 Uiso 1 1 calc R U . . .
C43 C 0.3505(6) -0.0212(5) 0.7223(5) 0.0576(17) Uani 1 1 d . . . . .
H43A H 0.416853 -0.010349 0.688363 0.086 Uiso 1 1 calc R U . . .
H43B H 0.289744 -0.099309 0.692534 0.086 Uiso 1 1 calc R U . . .
H43C H 0.381168 -0.004488 0.787954 0.086 Uiso 1 1 calc R U . . .
C44 C 0.4478(4) 0.1914(3) 0.6651(3) 0.0290(9) Uani 1 1 d . . . . .
H44A H 0.482274 0.135823 0.648165 0.035 Uiso 1 1 calc R U . . .
H44B H 0.390319 0.173905 0.608966 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8707(6) 0.4769(8) 1.0735(5) 0.075(2) Uani 1 1 d . . . . .
H45A H 0.897697 0.448132 1.015324 0.112 Uiso 1 1 calc R U . . .
H45B H 0.813841 0.413729 1.086044 0.112 Uiso 1 1 calc R U . . .
H45C H 0.940072 0.522586 1.126050 0.112 Uiso 1 1 calc R U . . .
C47 C -0.0096(8) 0.2371(8) 0.1787(7) 0.090(2) Uani 1 1 d . U . . .
H47A H -0.082561 0.187963 0.129649 0.135 Uiso 1 1 calc R U . . .
H47B H 0.060486 0.255900 0.149184 0.135 Uiso 1 1 calc R U . . .
H47C H -0.015588 0.306319 0.217040 0.135 Uiso 1 1 calc R U . . .
C48 C 0.2943(5) 0.0572(4) 0.7194(4) 0.0388(11) Uani 1 1 d . . . . .
H48A H 0.237234 0.054441 0.762784 0.047 Uiso 1 1 calc R U . . .
H48B H 0.246844 0.027505 0.655030 0.047 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
Sn01 Cl4 2.4031(10) . ?
Sn01 Cl5 2.3794(11) . ?
Sn01 Cl6 2.3842(11) . ?
Sn01 O20 2.073(3) . ?
Sn01 O21 2.106(3) . ?
Sn01 O24 2.055(3) . ?
Ti4 Ti6 3.2300(10) 2_666 ?
Ti4 O4 2.125(3) 2_666 ?
Ti4 O4 2.411(3) . ?
Ti4 O12 2.026(3) 2_666 ?
Ti4 O16 1.908(3) . ?
Ti4 O19 1.861(3) . ?
Ti4 O24 1.730(3) . ?
Ti5 O8 1.935(3) . ?
Ti5 O19 1.789(3) . ?
Ti5 O20 2.054(3) . ?
Ti5 O21 2.022(3) . ?
Ti5 O25 1.817(3) . ?
Ti5 O26 2.198(3) . ?
Ti6 O4 2.082(3) . ?
Ti6 O12 1.979(3) . ?
Ti6 O15 2.030(3) . ?
Ti6 O16 1.761(3) . ?
Ti6 O17 2.179(3) . ?
Ti6 O23 1.797(3) . ?
O4 C8 1.450(4) . ?
O8 C4 1.421(5) . ?
O12 C32 1.442(5) . ?
O15 C16 1.442(4) . ?
O17 C12 1.418(5) . ?
O17 C29 1.441(6) . ?
O20 C44 1.422(5) . ?
O21 C37 1.441(5) . ?
O23 C25 1.423(6) . ?
O25 C33 1.430(6) . ?
O26 C28 1.451(5) . ?
O26 C36 1.443(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C20 1.538(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C24 1.539(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C24 1.549(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C24 1.515(6) . ?
C20 C36 1.529(6) . ?
C20 C44 1.532(6) . ?
C20 C48 1.537(6) . ?
C24 C27 1.552(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C31 1.532(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C39 1.496(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C40 1.524(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C31 1.528(7) . ?
C31 C32 1.524(6) . ?
C31 C41 1.550(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C40 1.532(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C40 1.538(7) . ?
C35 C45 1.479(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C40 1.542(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C47 1.410(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C48 1.519(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 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
Cl5 Sn01 Cl4 91.87(4) . . ?
Cl5 Sn01 Cl6 98.89(4) . . ?
Cl6 Sn01 Cl4 92.51(4) . . ?
O20 Sn01 Cl4 92.07(8) . . ?
O20 Sn01 Cl5 163.92(8) . . ?
O20 Sn01 Cl6 96.50(8) . . ?
O20 Sn01 O21 71.86(11) . . ?
O21 Sn01 Cl4 91.76(8) . . ?
O21 Sn01 Cl5 92.45(8) . . ?
O21 Sn01 Cl6 167.74(8) . . ?
O24 Sn01 Cl4 176.73(7) . . ?
O24 Sn01 Cl5 90.43(8) . . ?
O24 Sn01 Cl6 89.43(8) . . ?
O24 Sn01 O20 85.09(11) . . ?
O24 Sn01 O21 85.82(11) . . ?
O4 Ti4 Ti6 39.35(8) 2_666 2_666 ?
O4 Ti4 Ti6 75.66(7) . 2_666 ?
O4 Ti4 O4 72.38(10) 2_666 . ?
O12 Ti4 Ti6 35.76(8) 2_666 2_666 ?
O12 Ti4 O4 75.10(11) 2_666 2_666 ?
O12 Ti4 O4 84.39(10) 2_666 . ?
O16 Ti4 Ti6 125.87(9) . 2_666 ?
O16 Ti4 O4 88.63(12) . 2_666 ?
O16 Ti4 O4 74.14(10) . . ?
O16 Ti4 O12 156.28(12) . 2_666 ?
O19 Ti4 Ti6 125.43(9) . 2_666 ?
O19 Ti4 O4 157.37(11) . 2_666 ?
O19 Ti4 O4 88.21(11) . . ?
O19 Ti4 O12 91.89(12) . 2_666 ?
O19 Ti4 O16 97.31(12) . . ?
O24 Ti4 Ti6 101.34(10) . 2_666 ?
O24 Ti4 O4 100.10(12) . 2_666 ?
O24 Ti4 O4 171.40(12) . . ?
O24 Ti4 O12 97.89(13) . 2_666 ?
O24 Ti4 O16 101.95(12) . . ?
O24 Ti4 O19 99.97(13) . . ?
O8 Ti5 O20 85.29(12) . . ?
O8 Ti5 O21 156.46(12) . . ?
O8 Ti5 O26 82.82(12) . . ?
O19 Ti5 O8 94.53(13) . . ?
O19 Ti5 O20 97.54(12) . . ?
O19 Ti5 O21 99.04(12) . . ?
O19 Ti5 O25 101.90(14) . . ?
O19 Ti5 O26 175.03(12) . . ?
O20 Ti5 O26 78.08(11) . . ?
O21 Ti5 O20 73.97(11) . . ?
O21 Ti5 O26 82.12(11) . . ?
O25 Ti5 O8 106.37(12) . . ?
O25 Ti5 O20 156.30(13) . . ?
O25 Ti5 O21 89.59(13) . . ?
O25 Ti5 O26 82.91(13) . . ?
O4 Ti6 O17 82.45(11) . . ?
O12 Ti6 O4 77.05(11) . . ?
O12 Ti6 O15 155.25(11) . . ?
O12 Ti6 O17 80.87(11) . . ?
O15 Ti6 O4 86.14(11) . . ?
O15 Ti6 O17 79.00(11) . . ?
O16 Ti6 O4 86.15(12) . . ?
O16 Ti6 O12 99.95(12) . . ?
O16 Ti6 O15 96.86(12) . . ?
O16 Ti6 O17 168.09(13) . . ?
O16 Ti6 O23 105.99(13) . . ?
O23 Ti6 O4 164.65(13) . . ?
O23 Ti6 O12 91.37(13) . . ?
O23 Ti6 O15 101.33(13) . . ?
O23 Ti6 O17 85.82(13) . . ?
Ti4 O4 Ti4 107.62(10) 2_666 . ?
Ti6 O4 Ti4 100.33(12) . 2_666 ?
Ti6 O4 Ti4 85.67(9) . . ?
C8 O4 Ti4 116.9(2) . 2_666 ?
C8 O4 Ti4 118.1(2) . . ?
C8 O4 Ti6 123.2(2) . . ?
C4 O8 Ti5 127.4(2) . . ?
Ti6 O12 Ti4 107.51(13) . 2_666 ?
C32 O12 Ti4 121.6(3) . 2_666 ?
C32 O12 Ti6 120.3(2) . . ?
C16 O15 Ti6 126.1(2) . . ?
Ti6 O16 Ti4 113.23(13) . . ?
C12 O17 Ti6 124.6(3) . . ?
C12 O17 C29 112.7(3) . . ?
C29 O17 Ti6 119.2(3) . . ?
Ti5 O19 Ti4 126.29(14) . . ?
Ti5 O20 Sn01 104.88(13) . . ?
C44 O20 Sn01 128.4(2) . . ?
C44 O20 Ti5 124.0(2) . . ?
Ti5 O21 Sn01 104.83(13) . . ?
C37 O21 Sn01 125.9(2) . . ?
C37 O21 Ti5 121.6(2) . . ?
C25 O23 Ti6 127.7(3) . . ?
Ti4 O24 Sn01 135.71(15) . . ?
C33 O25 Ti5 129.0(3) . . ?
C28 O26 Ti5 120.9(3) . . ?
C36 O26 Ti5 123.2(2) . . ?
C36 O26 C28 111.6(3) . . ?
O8 C4 H4A 109.0 . . ?
O8 C4 H4B 109.0 . . ?
O8 C4 C20 113.1(3) . . ?
H4A C4 H4B 107.8 . . ?
C20 C4 H4A 109.0 . . ?
C20 C4 H4B 109.0 . . ?
O4 C8 H8A 109.0 . . ?
O4 C8 H8B 109.0 . . ?
O4 C8 C24 113.0(3) . . ?
H8A C8 H8B 107.8 . . ?
C24 C8 H8A 109.0 . . ?
C24 C8 H8B 109.0 . . ?
O17 C12 H12A 109.6 . . ?
O17 C12 H12B 109.6 . . ?
O17 C12 C24 110.1(3) . . ?
H12A C12 H12B 108.2 . . ?
C24 C12 H12A 109.6 . . ?
C24 C12 H12B 109.6 . . ?
O15 C16 H16A 109.1 . . ?
O15 C16 H16B 109.1 . . ?
O15 C16 C24 112.6(3) . . ?
H16A C16 H16B 107.8 . . ?
C24 C16 H16A 109.1 . . ?
C24 C16 H16B 109.1 . . ?
C36 C20 C4 110.8(3) . . ?
C36 C20 C44 111.6(4) . . ?
C36 C20 C48 108.8(4) . . ?
C44 C20 C4 109.2(3) . . ?
C44 C20 C48 109.4(4) . . ?
C48 C20 C4 106.8(4) . . ?
C8 C24 C12 112.2(3) . . ?
C8 C24 C27 108.3(3) . . ?
C12 C24 C27 105.3(3) . . ?
C16 C24 C8 111.9(3) . . ?
C16 C24 C12 111.0(4) . . ?
C16 C24 C27 107.7(3) . . ?
O23 C25 H25A 109.0 . . ?
O23 C25 H25B 109.0 . . ?
O23 C25 C31 112.8(4) . . ?
H25A C25 H25B 107.8 . . ?
C31 C25 H25A 109.0 . . ?
C31 C25 H25B 109.0 . . ?
C24 C27 H27A 107.9 . . ?
C24 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C39 C27 C24 117.6(4) . . ?
C39 C27 H27A 107.9 . . ?
C39 C27 H27B 107.9 . . ?
O26 C28 H28A 109.6 . . ?
O26 C28 H28B 109.6 . . ?
O26 C28 C40 110.2(4) . . ?
H28A C28 H28B 108.1 . . ?
C40 C28 H28A 109.6 . . ?
C40 C28 H28B 109.6 . . ?
O17 C29 H29A 109.2 . . ?
O17 C29 H29B 109.2 . . ?
O17 C29 C31 112.1(4) . . ?
H29A C29 H29B 107.9 . . ?
C31 C29 H29A 109.2 . . ?
C31 C29 H29B 109.2 . . ?
C25 C31 C41 107.4(4) . . ?
C29 C31 C25 110.4(4) . . ?
C29 C31 C41 109.0(4) . . ?
C32 C31 C25 109.4(4) . . ?
C32 C31 C29 111.3(4) . . ?
C32 C31 C41 109.3(4) . . ?
O12 C32 C31 113.3(4) . . ?
O12 C32 H32A 108.9 . . ?
O12 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
O25 C33 H33A 109.2 . . ?
O25 C33 H33B 109.2 . . ?
O25 C33 C40 112.0(4) . . ?
H33A C33 H33B 107.9 . . ?
C40 C33 H33A 109.2 . . ?
C40 C33 H33B 109.2 . . ?
H35A C35 H35B 107.0 . . ?
C40 C35 H35A 107.6 . . ?
C40 C35 H35B 107.6 . . ?
C45 C35 H35A 107.6 . . ?
C45 C35 H35B 107.6 . . ?
C45 C35 C40 119.0(5) . . ?
O26 C36 C20 110.6(3) . . ?
O26 C36 H36A 109.5 . . ?
O26 C36 H36B 109.5 . . ?
C20 C36 H36A 109.5 . . ?
C20 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
O21 C37 H37A 109.0 . . ?
O21 C37 H37B 109.0 . . ?
O21 C37 C40 112.8(3) . . ?
H37A C37 H37B 107.8 . . ?
C40 C37 H37A 109.0 . . ?
C40 C37 H37B 109.0 . . ?
C27 C39 H39A 109.5 . . ?
C27 C39 H39B 109.5 . . ?
C27 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C40 C33 111.1(4) . . ?
C28 C40 C35 107.4(4) . . ?
C28 C40 C37 112.2(4) . . ?
C33 C40 C35 107.1(4) . . ?
C33 C40 C37 110.4(4) . . ?
C35 C40 C37 108.4(4) . . ?
C31 C41 H41A 107.1 . . ?
C31 C41 H41B 107.1 . . ?
H41A C41 H41B 106.8 . . ?
C47 C41 C31 120.7(6) . . ?
C47 C41 H41A 107.1 . . ?
C47 C41 H41B 107.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C43 H43A 109.5 . . ?
C48 C43 H43B 109.5 . . ?
C48 C43 H43C 109.5 . . ?
O20 C44 C20 111.6(3) . . ?
O20 C44 H44A 109.3 . . ?
O20 C44 H44B 109.3 . . ?
C20 C44 H44A 109.3 . . ?
C20 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C35 C45 H45A 109.5 . . ?
C35 C45 H45B 109.5 . . ?
C35 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C20 C48 H48A 108.1 . . ?
C20 C48 H48B 108.1 . . ?
C43 C48 C20 116.8(4) . . ?
C43 C48 H48A 108.1 . . ?
C43 C48 H48B 108.1 . . ?
H48A C48 H48B 107.3 . . ?

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
Sn01 O20 C44 C20 131.0(3) . . . . ?
Sn01 O21 C37 C40 -127.2(3) . . . . ?
Ti4 O4 C8 C24 110.2(3) 2_666 . . . ?
Ti4 O4 C8 C24 -118.9(3) . . . . ?
Ti4 O12 C32 C31 -117.3(3) 2_666 . . . ?
Ti5 O8 C4 C20 -16.6(5) . . . . ?
Ti5 O20 C44 C20 -27.2(5) . . . . ?
Ti5 O21 C37 C40 17.5(5) . . . . ?
Ti5 O25 C33 C40 5.3(6) . . . . ?
Ti5 O26 C28 C40 8.6(4) . . . . ?
Ti5 O26 C36 C20 -12.7(4) . . . . ?
Ti6 Ti4 O19 Ti5 -148.21(13) 2_666 . . . ?
Ti6 Ti4 O24 Sn01 172.46(19) 2_666 . . . ?
Ti6 O4 C8 C24 -14.6(5) . . . . ?
Ti6 O12 C32 C31 23.0(5) . . . . ?
Ti6 O15 C16 C24 -5.0(5) . . . . ?
Ti6 O17 C12 C24 -14.5(4) . . . . ?
Ti6 O17 C29 C31 5.9(5) . . . . ?
Ti6 O23 C25 C31 7.9(6) . . . . ?
O4 Ti4 O19 Ti5 140.8(2) . . . . ?
O4 Ti4 O19 Ti5 171.3(2) 2_666 . . . ?
O4 Ti4 O24 Sn01 -147.5(2) 2_666 . . . ?
O4 Ti6 O16 Ti4 8.32(15) . . . . ?
O4 Ti6 O23 C25 -1.7(7) . . . . ?
O4 C8 C24 C12 -56.7(4) . . . . ?
O4 C8 C24 C16 69.0(5) . . . . ?
O4 C8 C24 C27 -172.4(3) . . . . ?
O8 Ti5 O19 Ti4 -101.6(2) . . . . ?
O8 Ti5 O25 C33 121.0(4) . . . . ?
O8 C4 C20 C36 72.9(4) . . . . ?
O8 C4 C20 C44 -50.5(5) . . . . ?
O8 C4 C20 C48 -168.7(4) . . . . ?
O12 Ti4 O19 Ti5 -134.8(2) 2_666 . . . ?
O12 Ti4 O24 Sn01 136.3(2) 2_666 . . . ?
O12 Ti6 O16 Ti4 84.45(16) . . . . ?
O12 Ti6 O23 C25 -42.2(4) . . . . ?
O15 Ti6 O16 Ti4 -77.31(16) . . . . ?
O15 Ti6 O23 C25 116.4(4) . . . . ?
O15 C16 C24 C8 -58.3(5) . . . . ?
O15 C16 C24 C12 67.9(4) . . . . ?
O15 C16 C24 C27 -177.2(4) . . . . ?
O16 Ti4 O19 Ti5 67.1(2) . . . . ?
O16 Ti4 O24 Sn01 -56.7(2) . . . . ?
O16 Ti6 O23 C25 -143.0(4) . . . . ?
O17 Ti6 O16 Ti4 -8.5(7) . . . . ?
O17 Ti6 O23 C25 38.5(4) . . . . ?
O17 C12 C24 C8 71.3(4) . . . . ?
O17 C12 C24 C16 -54.8(4) . . . . ?
O17 C12 C24 C27 -171.1(3) . . . . ?
O17 C29 C31 C25 55.5(5) . . . . ?
O17 C29 C31 C32 -66.2(5) . . . . ?
O17 C29 C31 C41 173.2(4) . . . . ?
O19 Ti4 O24 Sn01 43.0(2) . . . . ?
O19 Ti5 O25 C33 -140.6(4) . . . . ?
O20 Ti5 O19 Ti4 -15.8(2) . . . . ?
O20 Ti5 O25 C33 3.9(6) . . . . ?
O21 Ti5 O19 Ti4 59.1(2) . . . . ?
O21 Ti5 O25 C33 -41.4(4) . . . . ?
O21 C37 C40 C28 57.9(5) . . . . ?
O21 C37 C40 C33 -66.6(5) . . . . ?
O21 C37 C40 C35 176.4(4) . . . . ?
O23 Ti6 O16 Ti4 178.78(15) . . . . ?
O23 C25 C31 C29 -69.0(5) . . . . ?
O23 C25 C31 C32 53.8(5) . . . . ?
O23 C25 C31 C41 172.4(4) . . . . ?
O24 Ti4 O19 Ti5 -36.5(2) . . . . ?
O25 Ti5 O19 Ti4 150.61(19) . . . . ?
O25 C33 C40 C28 -68.8(5) . . . . ?
O25 C33 C40 C35 174.1(4) . . . . ?
O25 C33 C40 C37 56.3(5) . . . . ?
O26 Ti5 O25 C33 40.7(4) . . . . ?
O26 C28 C40 C33 54.8(5) . . . . ?
O26 C28 C40 C35 171.6(3) . . . . ?
O26 C28 C40 C37 -69.3(4) . . . . ?
C4 C20 C36 O26 -52.3(4) . . . . ?
C4 C20 C44 O20 72.2(5) . . . . ?
C4 C20 C48 C43 -169.3(4) . . . . ?
C8 C24 C27 C39 -54.0(5) . . . . ?
C12 O17 C29 C31 165.8(3) . . . . ?
C12 C24 C27 C39 -174.2(4) . . . . ?
C16 C24 C27 C39 67.2(5) . . . . ?
C25 C31 C32 O12 -68.9(5) . . . . ?
C25 C31 C41 C47 -177.6(6) . . . . ?
C28 O26 C36 C20 -169.3(3) . . . . ?
C29 O17 C12 C24 -173.2(3) . . . . ?
C29 C31 C32 O12 53.3(5) . . . . ?
C29 C31 C41 C47 62.9(7) . . . . ?
C32 C31 C41 C47 -58.9(7) . . . . ?
C36 O26 C28 C40 165.9(3) . . . . ?
C36 C20 C44 O20 -50.7(4) . . . . ?
C36 C20 C48 C43 -49.6(6) . . . . ?
C41 C31 C32 O12 173.7(4) . . . . ?
C44 C20 C36 O26 69.7(4) . . . . ?
C44 C20 C48 C43 72.6(6) . . . . ?
C45 C35 C40 C28 49.6(6) . . . . ?
C45 C35 C40 C33 169.0(5) . . . . ?
C45 C35 C40 C37 -71.8(6) . . . . ?
C48 C20 C36 O26 -169.5(3) . . . . ?
C48 C20 C44 O20 -171.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.436 0.000 -0.057 791.7 188.0 ?

_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 7.304
_oxdiff_exptl_absorpt_empirical_full_min 0.372
####################################################################### 
# 
# 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-57
_database_code_depnum_ccdc_archive 'CCDC 2365534'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_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         'C96 H178 Cl14 O54 Sn6 Ti14'
_chemical_formula_sum            'C96 H178 Cl14 O54 Sn6 Ti14'
_chemical_formula_weight         4075.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Sn C 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'
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                   15.2738(2)
_cell_length_b                   23.1167(2)
_cell_length_c                   23.1453(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.9090(10)
_cell_angle_gamma                90
_cell_volume                     7818.84(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38257
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      60.1440
_cell_measurement_theta_min      3.0890
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    10.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45149
_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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.001
_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  0.0651
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.199
_diffrn_reflns_theta_min         2.402
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_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 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  96.00   0.50    0.19    --   76.57 154.00 -61.00   74
  2  ω     93.00 118.00   0.50    0.19    --   76.57 120.00 140.00   50
  3  ω     99.00 127.00   0.50    0.19    --   76.57  77.00 120.00   56
  4  ω     58.00  83.00   0.50    0.19    --   76.57  77.00 120.00   50
  5  ω      3.00  66.00   0.50    0.19    --   76.57 -38.00  30.00  126
  6  ω     40.00  65.00   0.50    0.19    --   76.57-120.00  57.00   50
  7  ω     37.00  63.00   0.50    0.19    --   76.57-125.00 -30.00   52
  8  ω     80.00 110.00   0.50    0.19    --   76.57-125.00 -30.00   60
  9  ω   -131.00 -63.00   0.50    0.19    --  -78.14 154.00 -61.00  136
 10  ω    -97.00 -20.00   0.50    0.19    --  -78.14 120.00 140.00  154
 11  ω    -95.00 -53.00   0.50    0.19    --  -78.14  57.00 150.00   84
 12  ω    -34.00  -4.00   0.50    0.19    --  -78.14  57.00 150.00   60
 13  ω      2.00  73.00   0.50    0.05    --   -0.78  57.00   0.00  142
 14  ω    -71.00  11.00   0.50    0.05    --   -0.78 -57.00-120.00  164
 15  ω   -130.00-105.00   0.50    0.19    --  -78.14-154.00-101.00   50
 16  ω   -108.00 -82.00   0.50    0.19    --  -78.14-125.00 -60.00   52
 17  ω   -152.00 -83.00   0.50    0.19    --  -78.14-125.00   0.00  138
 18  ω   -141.00-116.00   0.50    0.19    --  -78.14-120.00  57.00   50
 19  ω   -128.00 -88.00   0.50    0.19    --  -78.14 -99.00 120.00   80
 20  ω   -146.00-115.00   0.50    0.19    --  -78.14-125.00 -60.00   62
 21  ω   -140.00 -88.00   0.50    0.19    --  -78.14 -99.00-120.00  104
 22  ω   -148.00-101.00   0.50    0.19    --  -78.14 -99.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0858621000
_diffrn_orient_matrix_UB_12      -0.0085387000
_diffrn_orient_matrix_UB_13      -0.0348983000
_diffrn_orient_matrix_UB_21      -0.0092566000
_diffrn_orient_matrix_UB_22      0.0569101000
_diffrn_orient_matrix_UB_23      -0.0109491000
_diffrn_orient_matrix_UB_31      0.0307942000
_diffrn_orient_matrix_UB_32      -0.0066510000
_diffrn_orient_matrix_UB_33      -0.0481408000
_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                14378
_reflns_number_total             17394
_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         2.873
_refine_diff_density_min         -3.487
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         17394
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.059
_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)+(0.1005P)²+47.6922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C49
 1.52 with sigma of 0.02
 C45-C49A
 1.52 with sigma of 0.02
 C49A-C45 \\sim C49-C45
 with sigma of 0.02
3. Rigid bond restraints
 C35, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O8, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Sn2, Cl5, Cl3
 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(C45) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl7) \\sim Ueq, Uanis(Sn3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Sn2) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl5) \\sim Ueq, Uanis(Sn2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O8, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: H45a(0.5) H45b(0.5) H45c(0.5) H45d(0.5) C49(0.5) H49a(0.5)
 H49b(0.5) H49c(0.5) C49A(0.5) H49d(0.5) H49e(0.5) H49f(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C8(H8a,H8b), C10(H10a,H10b), C12(H12a,H12b), C14(H14a,H14b),
 C18(H18a,H18b), C20(H20a,H20b), C22(H22a,H22b), C24(H24a,H24b), C28(H28a,H28b),
  C30(H30a,H30b), C34(H34a,H34b), C36(H36a,H36b), C38(H38a,H38b), C40(H40a,
 H40b), C44(H44a,H44b), C46(H46a,H46b), C48(H48a,H48b), C3(H3a,H3b), C25(H25a,
 H25b), C13(H13a,H13b), C15(H15a,H15b), C31(H31a,H31b), C2(H2a,H2b), C33(H33a,
 H33b), C17(H17a,H17b), C9(H9a,H9b), C19(H19a,H19b), C39(H39a,H39b), C41(H41a,
 H41b), C21(H21a,H21b), C45(H45a,H45b), C45(H45c,H45d)
7.b Aromatic/amide H refined with riding coordinates:
 O15(H15)
7.c Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C42(H42a,H42b,H42c), C27(H27a,H27b,H27c), C5(H5a,H5b,
 H5c), C43(H43a,H43b,H43c), C11(H11a,H11b,H11c), C23(H23a,H23b,H23c), C49(H49a,
 H49b,H49c), C49A(H49d,H49e,H49f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.55169(3) 0.61543(2) 0.82749(2) 0.03129(12) Uani 1 1 d . . . . .
Sn3 Sn 0.95548(3) 0.48238(2) 0.80811(2) 0.03444(13) Uani 1 1 d . U . . .
Sn2 Sn 0.60856(4) 0.74535(2) 0.46314(2) 0.04107(14) Uani 1 1 d . U . . .
Ti1 Ti 0.59060(5) 0.53601(4) 0.51319(4) 0.01234(17) Uani 1 1 d . . . . .
Ti4 Ti 0.57235(6) 0.45048(4) 0.61194(4) 0.01301(17) Uani 1 1 d . . . . .
Ti6 Ti 0.59952(6) 0.57641(4) 0.67955(4) 0.01511(18) Uani 1 1 d . . . . .
Ti7 Ti 0.77560(6) 0.50472(4) 0.66446(4) 0.01642(19) Uani 1 1 d . . . . .
Ti2 Ti 0.55102(6) 0.66371(4) 0.57218(4) 0.01616(18) Uani 1 1 d . . . . .
Ti5 Ti 0.82122(6) 0.52749(5) 0.54063(4) 0.0202(2) Uani 1 1 d . . . . .
Ti3 Ti 0.76727(7) 0.54970(5) 0.80687(4) 0.0228(2) Uani 1 1 d . . . . .
Cl1 Cl 0.58927(14) 0.72101(8) 0.82714(7) 0.0417(4) Uani 1 1 d . . . . .
Cl4 Cl 0.98306(12) 0.38304(9) 0.79303(8) 0.0484(5) Uani 1 1 d . . . . .
Cl6 Cl 0.38446(12) 0.63125(9) 0.77461(7) 0.0420(4) Uani 1 1 d . . . . .
Cl7 Cl 1.03333(13) 0.47772(11) 0.91397(7) 0.0541(5) Uani 1 1 d . U . . .
Cl2 Cl 1.08507(11) 0.52312(11) 0.78613(8) 0.0539(6) Uani 1 1 d . . . . .
Cl5 Cl 0.7258(3) 0.81852(19) 0.49412(11) 0.1165(16) Uani 1 1 d . U . . .
O1 O 0.6320(2) 0.52204(16) 0.60750(15) 0.0140(7) Uani 1 1 d . . . . .
O4 O 0.5412(2) 0.49980(17) 0.67708(15) 0.0160(7) Uani 1 1 d . . . . .
O6 O 0.4387(2) 0.44839(16) 0.58043(14) 0.0149(7) Uani 1 1 d . . . . .
O8 O 0.6994(2) 0.43643(17) 0.66973(15) 0.0182(7) Uani 1 1 d . U . . .
O10 O 0.5474(2) 0.45926(15) 0.52512(15) 0.0133(7) Uani 1 1 d . . . . .
Cl3 Cl 0.4848(3) 0.8149(2) 0.45240(17) 0.1296(18) Uani 1 1 d . U . . .
O12 O 0.4934(2) 0.60381(17) 0.61113(15) 0.0170(7) Uani 1 1 d . . . . .
O14 O 0.5967(2) 0.61615(16) 0.52931(15) 0.0157(7) Uani 1 1 d . . . . .
O16 O 0.7256(2) 0.55043(17) 0.72042(16) 0.0197(8) Uani 1 1 d . . . . .
O18 O 0.8210(2) 0.46436(18) 0.60149(15) 0.0188(8) Uani 1 1 d . . . . .
O20 O 0.6444(2) 0.65096(16) 0.65197(15) 0.0179(7) Uani 1 1 d . . . . .
O22 O 0.5425(2) 0.38417(17) 0.67870(17) 0.0194(7) Uani 1 1 d . . . . .
O24 O 0.6995(2) 0.51665(17) 0.50492(16) 0.0186(7) Uani 1 1 d . . . . .
O26 O 0.6141(3) 0.73252(17) 0.56167(17) 0.0206(8) Uani 1 1 d . . . . .
O27 O 0.5690(3) 0.60292(17) 0.73977(16) 0.0208(8) Uani 1 1 d . . . . .
O7 O 0.4346(2) 0.67395(17) 0.51589(15) 0.0187(7) Uani 1 1 d . . . . .
O15 O 0.6034(3) 0.37001(18) 0.58514(16) 0.0227(8) Uani 1 1 d . . . . .
H15 H 0.567239 0.357907 0.546311 0.027 Uiso 1 1 calc R U . . .
O2 O 0.8721(3) 0.4768(2) 0.49890(18) 0.0274(9) Uani 1 1 d . . . . .
O17 O 0.4904(3) 0.72039(17) 0.62663(16) 0.0211(8) Uani 1 1 d . . . . .
O9 O 0.8032(2) 0.56807(18) 0.61670(17) 0.0218(8) Uani 1 1 d . . . . .
O19 O 0.6694(3) 0.51665(19) 0.82392(18) 0.0281(9) Uani 1 1 d . . . . .
O5 O 0.8754(2) 0.4902(2) 0.72034(17) 0.0256(9) Uani 1 1 d . . . . .
O21 O 0.8275(3) 0.4691(2) 0.82238(18) 0.0291(9) Uani 1 1 d . . . . .
O11 O 0.9007(3) 0.5648(2) 0.81556(18) 0.0323(10) Uani 1 1 d . . . . .
O23 O 0.8408(3) 0.5993(2) 0.5130(2) 0.0328(10) Uani 1 1 d . . . . .
O3 O 0.9604(3) 0.5382(2) 0.5970(2) 0.0357(11) Uani 1 1 d . . . . .
O25 O 0.7544(3) 0.6257(2) 0.82163(18) 0.0313(10) Uani 1 1 d . . . . .
O13 O 0.8246(4) 0.5475(2) 0.90532(18) 0.0380(11) Uani 1 1 d . . . . .
C1 C 0.4089(3) 0.4402(2) 0.6794(2) 0.0186(10) Uani 1 1 d . . . . .
C4 C 0.3527(4) 0.6628(3) 0.5917(2) 0.0219(11) Uani 1 1 d . . . . .
C6 C 0.3706(3) 0.4503(2) 0.6116(2) 0.0171(10) Uani 1 1 d . . . . .
H6A H 0.323615 0.420554 0.594389 0.021 Uiso 1 1 calc R U . . .
H6B H 0.340130 0.488555 0.604757 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3297(4) 0.4389(3) 0.7082(2) 0.0234(11) Uani 1 1 d . . . . .
H8A H 0.293306 0.403450 0.694173 0.028 Uiso 1 1 calc R U . . .
H8B H 0.356447 0.435484 0.752494 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4776(3) 0.4867(3) 0.7099(2) 0.0192(10) Uani 1 1 d . . . . .
H10A H 0.444013 0.522326 0.714060 0.023 Uiso 1 1 calc R U . . .
H10B H 0.511668 0.473452 0.750939 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3489(4) 0.6824(3) 0.5280(2) 0.0218(11) Uani 1 1 d . . . . .
H12A H 0.300726 0.660347 0.498293 0.026 Uiso 1 1 calc R U . . .
H12B H 0.332291 0.723894 0.523365 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4056(4) 0.7059(3) 0.6386(3) 0.0232(11) Uani 1 1 d . . . . .
H14A H 0.368539 0.741271 0.637149 0.028 Uiso 1 1 calc R U . . .
H14B H 0.418368 0.688863 0.679474 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6830(4) 0.3323(3) 0.6843(2) 0.0223(11) Uani 1 1 d . . . . .
C18 C 0.3974(4) 0.6029(3) 0.6042(3) 0.0222(11) Uani 1 1 d . . . . .
H18A H 0.387173 0.587061 0.641438 0.027 Uiso 1 1 calc R U . . .
H18B H 0.367238 0.576709 0.570463 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6846(4) 0.6976(3) 0.6917(2) 0.0253(12) Uani 1 1 d . . . . .
H20A H 0.751216 0.698042 0.696829 0.030 Uiso 1 1 calc R U . . .
H20B H 0.675874 0.690052 0.731747 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5454(4) 0.7608(3) 0.6693(3) 0.0251(12) Uani 1 1 d . . . . .
H22A H 0.540399 0.752171 0.710139 0.030 Uiso 1 1 calc R U . . .
H22B H 0.522309 0.800515 0.658377 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4556(4) 0.3816(3) 0.6908(3) 0.0214(11) Uani 1 1 d . . . . .
H24A H 0.464542 0.370102 0.733303 0.026 Uiso 1 1 calc R U . . .
H24B H 0.416361 0.352239 0.664432 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6454(4) 0.7572(3) 0.6700(3) 0.0255(12) Uani 1 1 d . . . . .
C28 C 0.2543(4) 0.6555(3) 0.5967(3) 0.0270(12) Uani 1 1 d . . . . .
H28A H 0.228589 0.619147 0.576043 0.032 Uiso 1 1 calc R U . . .
H28B H 0.258087 0.651133 0.639891 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7390(4) 0.2790(3) 0.7135(3) 0.0302(13) Uani 1 1 d . . . . .
H30A H 0.701314 0.244036 0.699444 0.036 Uiso 1 1 calc R U . . .
H30B H 0.793337 0.276205 0.698581 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2650(4) 0.4902(3) 0.6955(3) 0.0316(14) Uani 1 1 d . . . . .
H32A H 0.243632 0.497352 0.651937 0.047 Uiso 1 1 calc R U . . .
H32B H 0.297076 0.524535 0.716093 0.047 Uiso 1 1 calc R U . . .
H32C H 0.212409 0.481919 0.710400 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5893(4) 0.3295(3) 0.6940(3) 0.0313(14) Uani 1 1 d . . . . .
H34A H 0.552835 0.298456 0.668548 0.038 Uiso 1 1 calc R U . . .
H34B H 0.595630 0.320052 0.736782 0.038 Uiso 1 1 calc R U . . .
C36 C 0.8866(4) 0.4184(3) 0.6123(3) 0.0308(14) Uani 1 1 d . . . . .
H36A H 0.856708 0.383145 0.591111 0.037 Uiso 1 1 calc R U . . .
H36B H 0.907293 0.409779 0.656047 0.037 Uiso 1 1 calc R U . . .
C38 C 0.8366(5) 0.6252(3) 0.6329(3) 0.0353(15) Uani 1 1 d . . . . .
H38A H 0.852455 0.629634 0.677288 0.042 Uiso 1 1 calc R U . . .
H38B H 0.787754 0.653424 0.614368 0.042 Uiso 1 1 calc R U . . .
C40 C 0.6721(4) 0.3296(3) 0.6169(3) 0.0286(13) Uani 1 1 d . . . . .
H40A H 0.731174 0.338895 0.609443 0.034 Uiso 1 1 calc R U . . .
H40B H 0.654252 0.289952 0.601824 0.034 Uiso 1 1 calc R U . . .
C42 C 0.1879(4) 0.7045(3) 0.5705(3) 0.0330(14) Uani 1 1 d . . . . .
H42A H 0.178598 0.706994 0.526851 0.049 Uiso 1 1 calc R U . . .
H42B H 0.213104 0.741116 0.589552 0.049 Uiso 1 1 calc R U . . .
H42C H 0.129153 0.696922 0.578229 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6956(4) 0.8036(3) 0.7166(3) 0.0309(13) Uani 1 1 d . . . . .
H44A H 0.668375 0.841773 0.702541 0.037 Uiso 1 1 calc R U . . .
H44B H 0.683310 0.795295 0.755480 0.037 Uiso 1 1 calc R U . . .
C46 C 0.9427(4) 0.4360(3) 0.5225(3) 0.0306(14) Uani 1 1 d . . . . .
H46A H 0.996757 0.446495 0.509323 0.037 Uiso 1 1 calc R U . . .
H46B H 0.921661 0.397298 0.505716 0.037 Uiso 1 1 calc R U . . .
C48 C 0.7314(4) 0.3882(3) 0.7092(3) 0.0294(13) Uani 1 1 d . U . . .
H48A H 0.721765 0.396331 0.748926 0.035 Uiso 1 1 calc R U . . .
H48B H 0.797980 0.383338 0.715632 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6560(5) 0.7730(3) 0.6084(3) 0.0298(13) Uani 1 1 d . . . . .
H3A H 0.628750 0.811670 0.596663 0.036 Uiso 1 1 calc R U . . .
H3B H 0.722048 0.775671 0.611827 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6622(5) 0.4732(3) 0.8652(3) 0.0379(15) Uani 1 1 d . . . . .
H25A H 0.628661 0.439687 0.842469 0.045 Uiso 1 1 calc R U . . .
H25B H 0.626302 0.488242 0.891286 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8124(5) 0.4284(3) 0.8653(3) 0.0368(15) Uani 1 1 d . . . . .
H13A H 0.872400 0.415423 0.891793 0.044 Uiso 1 1 calc R U . . .
H13B H 0.780523 0.394163 0.843250 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7711(5) 0.2779(3) 0.7814(3) 0.0352(15) Uani 1 1 d . . . . .
H27A H 0.800972 0.240805 0.795145 0.053 Uiso 1 1 calc R U . . .
H27B H 0.718501 0.282714 0.797132 0.053 Uiso 1 1 calc R U . . .
H27C H 0.814674 0.309470 0.796111 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9705(4) 0.4328(4) 0.5907(3) 0.0362(16) Uani 1 1 d . . . . .
C29 C 0.7557(5) 0.4529(3) 0.9048(3) 0.0367(15) Uani 1 1 d . . . . .
C15 C 0.8919(5) 0.6464(3) 0.5439(4) 0.0415(17) Uani 1 1 d . . . . .
H15A H 0.854879 0.682053 0.533435 0.050 Uiso 1 1 calc R U . . .
H15B H 0.947230 0.651281 0.530349 0.050 Uiso 1 1 calc R U . . .
C31 C 1.0155(4) 0.4892(4) 0.6185(3) 0.0429(19) Uani 1 1 d . . . . .
H31A H 1.028688 0.487077 0.662965 0.052 Uiso 1 1 calc R U . . .
H31B H 1.074571 0.493685 0.609358 0.052 Uiso 1 1 calc R U . . .
C2 C 0.9911(5) 0.5905(4) 0.6315(3) 0.0422(18) Uani 1 1 d . . . . .
H2A H 1.049779 0.603179 0.625549 0.051 Uiso 1 1 calc R U . . .
H2B H 1.001843 0.582243 0.674972 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8076(6) 0.5025(3) 0.9425(3) 0.0421(18) Uani 1 1 d . . . . .
H33A H 0.771542 0.517995 0.968360 0.051 Uiso 1 1 calc R U . . .
H33B H 0.866493 0.488040 0.969214 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8864(5) 0.5906(4) 0.9385(3) 0.0433(18) Uani 1 1 d . . . . .
H17A H 0.945078 0.572138 0.960620 0.052 Uiso 1 1 calc R U . . .
H17B H 0.860255 0.608923 0.968408 0.052 Uiso 1 1 calc R U . . .
C35 C 0.9035(5) 0.6365(4) 0.8958(3) 0.0435(18) Uani 1 1 d . U . . .
C9 C 0.8148(5) 0.6648(3) 0.8612(3) 0.0409(17) Uani 1 1 d . . . . .
H9A H 0.784369 0.680601 0.890135 0.049 Uiso 1 1 calc R U . . .
H9B H 0.828063 0.697445 0.837400 0.049 Uiso 1 1 calc R U . . .
C37 C 0.9210(5) 0.6386(3) 0.6123(3) 0.0407(17) Uani 1 1 d . . . . .
C19 C 0.9510(5) 0.6105(4) 0.8515(3) 0.0428(18) Uani 1 1 d . . . . .
H19A H 0.960798 0.641453 0.824484 0.051 Uiso 1 1 calc R U . . .
H19B H 1.011865 0.595611 0.874729 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9617(6) 0.6982(4) 0.6409(4) 0.057(2) Uani 1 1 d . . . . .
H39A H 1.007953 0.710851 0.621197 0.069 Uiso 1 1 calc R U . . .
H39B H 0.911871 0.727207 0.631076 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7983(5) 0.8079(4) 0.7281(4) 0.0472(19) Uani 1 1 d . . . . .
H5A H 0.811768 0.816730 0.690150 0.071 Uiso 1 1 calc R U . . .
H5B H 0.826816 0.770977 0.744051 0.071 Uiso 1 1 calc R U . . .
H5C H 0.822557 0.838674 0.757443 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7434(7) 0.4063(4) 0.9487(3) 0.056(2) Uani 1 1 d . . . . .
H41A H 0.805048 0.392181 0.971363 0.068 Uiso 1 1 calc R U . . .
H41B H 0.717084 0.425085 0.978284 0.068 Uiso 1 1 calc R U . . .
C21 C 1.0468(6) 0.3890(4) 0.6128(4) 0.053(2) Uani 1 1 d . . . . .
H21A H 1.092364 0.394927 0.590504 0.064 Uiso 1 1 calc R U . . .
H21B H 1.077790 0.396452 0.656085 0.064 Uiso 1 1 calc R U . . .
C43 C 1.0047(7) 0.6989(5) 0.7069(5) 0.066(3) Uani 1 1 d . . . . .
H43A H 1.057325 0.672607 0.717338 0.100 Uiso 1 1 calc R U . . .
H43B H 0.960085 0.686331 0.727369 0.100 Uiso 1 1 calc R U . . .
H43C H 1.025292 0.738229 0.719912 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6872(9) 0.3558(4) 0.9247(4) 0.068(3) Uani 1 1 d . . . . .
H11A H 0.706902 0.339012 0.891668 0.102 Uiso 1 1 calc R U . . .
H11B H 0.622906 0.367462 0.909616 0.102 Uiso 1 1 calc R U . . .
H11C H 0.694126 0.326995 0.956830 0.102 Uiso 1 1 calc R U . . .
C45 C 0.9671(8) 0.6831(5) 0.9326(4) 0.070(3) Uani 1 1 d D U . . .
H45A H 1.029732 0.666751 0.944398 0.084 Uiso 0.5 1 calc R U P A 1
H45B H 0.967109 0.715593 0.904716 0.084 Uiso 0.5 1 calc R U P A 1
H45C H 1.000701 0.700947 0.906445 0.084 Uiso 0.5 1 calc R U P B 2
H45D H 0.928601 0.713704 0.942694 0.084 Uiso 0.5 1 calc R U P B 2
C23 C 1.0179(6) 0.3301(5) 0.6062(5) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.979693 0.323449 0.564664 0.099 Uiso 1 1 calc R U . . .
H23B H 0.982519 0.321548 0.634301 0.099 Uiso 1 1 calc R U . . .
H23C H 1.071658 0.304785 0.614900 0.099 Uiso 1 1 calc R U . . .
C49 C 0.9528(13) 0.7083(9) 0.9871(6) 0.059(5) Uani 0.5 1 d D . P C 1
H49A H 0.892979 0.727334 0.976809 0.089 Uiso 0.5 1 calc R U P C 1
H49B H 1.000967 0.736716 1.004185 0.089 Uiso 0.5 1 calc R U P C 1
H49C H 0.954991 0.677626 1.016693 0.089 Uiso 0.5 1 calc R U P C 1
C49A C 1.0337(13) 0.6650(10) 0.9882(7) 0.075(7) Uani 0.5 1 d D . P C 2
H49D H 1.001915 0.652509 1.017234 0.112 Uiso 0.5 1 calc R U P C 2
H49E H 1.074352 0.697470 1.005205 0.112 Uiso 0.5 1 calc R U P C 2
H49F H 1.069940 0.632815 0.979801 0.112 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl1 2.5079(19) . ?
Sn1 Cl6 2.5174(18) . ?
Sn1 O27 2.142(4) . ?
Sn3 Cl4 2.379(2) . ?
Sn3 Cl7 2.3945(16) . ?
Sn3 Cl2 2.3768(19) . ?
Sn3 O5 2.052(4) . ?
Sn3 O21 2.098(4) . ?
Sn3 O11 2.109(5) . ?
Sn2 Cl5 2.415(3) . ?
Sn2 Cl3 2.439(3) . ?
Sn2 O26 2.277(4) . ?
Ti1 Ti4 3.2383(11) 3_666 ?
Ti1 O1 2.113(3) . ?
Ti1 O6 2.112(3) 3_666 ?
Ti1 O10 1.940(4) . ?
Ti1 O10 2.038(3) 3_666 ?
Ti1 O14 1.887(4) . ?
Ti1 O24 1.786(4) . ?
Ti4 O1 1.906(4) . ?
Ti4 O4 2.054(4) . ?
Ti4 O6 1.959(3) . ?
Ti4 O8 2.037(3) . ?
Ti4 O10 1.944(3) . ?
Ti4 O22 2.314(4) . ?
Ti4 O15 2.059(4) . ?
Ti6 O1 2.256(4) . ?
Ti6 O4 1.976(4) . ?
Ti6 O12 2.011(4) . ?
Ti6 O16 1.976(4) . ?
Ti6 O20 2.025(4) . ?
Ti6 O27 1.707(4) . ?
Ti7 O1 2.241(3) . ?
Ti7 O8 1.986(4) . ?
Ti7 O16 1.988(4) . ?
Ti7 O18 2.016(4) . ?
Ti7 O9 1.953(4) . ?
Ti7 O5 1.721(4) . ?
Ti2 O12 1.992(4) . ?
Ti2 O14 1.756(4) . ?
Ti2 O20 1.999(4) . ?
Ti2 O26 1.911(4) . ?
Ti2 O7 1.888(4) . ?
Ti2 O17 2.200(4) . ?
Ti5 O18 2.029(4) . ?
Ti5 O24 1.818(4) . ?
Ti5 O2 1.829(4) . ?
Ti5 O9 2.083(4) . ?
Ti5 O23 1.834(5) . ?
Ti5 O3 2.161(4) . ?
Ti3 O16 1.915(4) . ?
Ti3 O19 1.822(5) . ?
Ti3 O21 2.062(5) . ?
Ti3 O11 2.019(4) . ?
Ti3 O25 1.812(5) . ?
Ti3 O13 2.191(4) . ?
O4 C10 1.429(6) . ?
O6 C6 1.429(6) . ?
O8 C48 1.436(7) . ?
O12 C18 1.427(6) . ?
O18 C36 1.433(7) . ?
O20 C20 1.433(6) . ?
O22 C24 1.436(6) . ?
O22 C34 1.445(7) . ?
O26 C3 1.433(7) . ?
O7 C12 1.431(6) . ?
O15 H15 0.9500 . ?
O15 C40 1.437(6) . ?
O2 C46 1.418(8) . ?
O17 C14 1.441(7) . ?
O17 C22 1.439(7) . ?
O9 C38 1.427(7) . ?
O19 C25 1.412(8) . ?
O21 C13 1.434(8) . ?
O11 C19 1.422(8) . ?
O23 C15 1.407(9) . ?
O3 C31 1.413(10) . ?
O3 C2 1.449(9) . ?
O25 C9 1.418(7) . ?
O13 C33 1.422(9) . ?
O13 C17 1.432(8) . ?
C1 C6 1.524(7) . ?
C1 C8 1.542(7) . ?
C1 C10 1.524(8) . ?
C1 C24 1.517(8) . ?
C4 C12 1.527(7) . ?
C4 C14 1.521(8) . ?
C4 C18 1.532(8) . ?
C4 C28 1.549(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C32 1.518(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C30 1.541(8) . ?
C16 C34 1.514(8) . ?
C16 C40 1.523(8) . ?
C16 C48 1.516(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C26 1.528(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C26 1.526(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C44 1.555(8) . ?
C26 C3 1.525(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C42 1.524(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C27 1.503(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C7 1.541(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.529(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C5 1.516(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C7 1.514(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C29 1.529(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C29 1.539(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 C31 1.525(11) . ?
C7 C21 1.517(9) . ?
C29 C33 1.517(10) . ?
C29 C41 1.531(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C37 1.524(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C37 1.519(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C35 1.525(11) . ?
C35 C9 1.508(12) . ?
C35 C19 1.540(11) . ?
C35 C45 1.533(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C37 C39 1.576(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C43 1.477(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C11 1.459(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C23 1.425(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C49 1.460(12) . ?
C45 C49A 1.451(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 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 Cl6 93.31(7) . . ?
O27 Sn1 Cl1 92.10(12) . . ?
O27 Sn1 Cl6 86.93(11) . . ?
Cl4 Sn3 Cl7 92.88(7) . . ?
Cl2 Sn3 Cl4 99.04(8) . . ?
Cl2 Sn3 Cl7 92.31(7) . . ?
O5 Sn3 Cl4 91.11(13) . . ?
O5 Sn3 Cl7 173.03(12) . . ?
O5 Sn3 Cl2 92.71(12) . . ?
O5 Sn3 O21 81.61(16) . . ?
O5 Sn3 O11 82.25(16) . . ?
O21 Sn3 Cl4 95.46(14) . . ?
O21 Sn3 Cl7 92.32(12) . . ?
O21 Sn3 Cl2 164.53(14) . . ?
O21 Sn3 O11 73.08(18) . . ?
O11 Sn3 Cl4 167.43(12) . . ?
O11 Sn3 Cl7 92.74(12) . . ?
O11 Sn3 Cl2 91.96(14) . . ?
Cl5 Sn2 Cl3 93.11(19) . . ?
O26 Sn2 Cl5 89.17(11) . . ?
O26 Sn2 Cl3 89.42(13) . . ?
O1 Ti1 Ti4 149.30(10) . 3_666 ?
O6 Ti1 Ti4 35.68(9) 3_666 3_666 ?
O6 Ti1 O1 174.97(14) 3_666 . ?
O10 Ti1 Ti4 34.63(9) 3_666 3_666 ?
O10 Ti1 Ti4 90.62(10) . 3_666 ?
O10 Ti1 O1 114.75(14) 3_666 . ?
O10 Ti1 O1 74.06(14) . . ?
O10 Ti1 O6 108.83(14) . 3_666 ?
O10 Ti1 O6 70.18(13) 3_666 3_666 ?
O10 Ti1 O10 76.10(16) . 3_666 ?
O14 Ti1 Ti4 93.62(11) . 3_666 ?
O14 Ti1 O1 87.88(15) . . ?
O14 Ti1 O6 91.08(15) . 3_666 ?
O14 Ti1 O10 91.06(15) . 3_666 ?
O14 Ti1 O10 150.34(15) . . ?
O24 Ti1 Ti4 115.21(12) . 3_666 ?
O24 Ti1 O1 93.66(15) . . ?
O24 Ti1 O6 81.88(15) . 3_666 ?
O24 Ti1 O10 147.63(16) . 3_666 ?
O24 Ti1 O10 98.74(17) . . ?
O24 Ti1 O14 105.86(17) . . ?
O1 Ti4 O4 76.97(15) . . ?
O1 Ti4 O6 117.68(15) . . ?
O1 Ti4 O8 78.14(15) . . ?
O1 Ti4 O10 78.86(14) . . ?
O1 Ti4 O22 143.23(14) . . ?
O1 Ti4 O15 127.73(16) . . ?
O4 Ti4 O22 75.21(14) . . ?
O4 Ti4 O15 147.72(16) . . ?
O6 Ti4 O4 81.24(14) . . ?
O6 Ti4 O8 158.62(15) . . ?
O6 Ti4 O22 81.14(14) . . ?
O6 Ti4 O15 99.91(16) . . ?
O8 Ti4 O4 89.23(15) . . ?
O8 Ti4 O22 77.92(14) . . ?
O8 Ti4 O15 78.16(15) . . ?
O10 Ti4 O4 133.12(15) . . ?
O10 Ti4 O6 75.41(14) . . ?
O10 Ti4 O8 123.93(15) . . ?
O10 Ti4 O22 137.90(15) . . ?
O10 Ti4 O15 77.05(15) . . ?
O15 Ti4 O22 73.14(15) . . ?
O4 Ti6 O1 70.96(14) . . ?
O4 Ti6 O12 90.34(15) . . ?
O4 Ti6 O20 160.85(14) . . ?
O12 Ti6 O1 83.91(14) . . ?
O12 Ti6 O20 75.69(15) . . ?
O16 Ti6 O1 77.94(14) . . ?
O16 Ti6 O4 96.32(16) . . ?
O16 Ti6 O12 157.37(15) . . ?
O16 Ti6 O20 92.17(16) . . ?
O20 Ti6 O1 94.22(14) . . ?
O27 Ti6 O1 167.12(17) . . ?
O27 Ti6 O4 96.75(17) . . ?
O27 Ti6 O12 100.42(17) . . ?
O27 Ti6 O16 100.24(17) . . ?
O27 Ti6 O20 98.60(18) . . ?
O8 Ti7 O1 71.80(14) . . ?
O8 Ti7 O16 92.25(16) . . ?
O8 Ti7 O18 90.42(16) . . ?
O16 Ti7 O1 78.04(14) . . ?
O16 Ti7 O18 174.33(16) . . ?
O18 Ti7 O1 98.08(13) . . ?
O9 Ti7 O1 82.43(15) . . ?
O9 Ti7 O8 149.03(15) . . ?
O9 Ti7 O16 99.05(17) . . ?
O9 Ti7 O18 76.21(17) . . ?
O5 Ti7 O1 167.91(17) . . ?
O5 Ti7 O8 101.84(19) . . ?
O5 Ti7 O16 92.20(17) . . ?
O5 Ti7 O18 92.15(17) . . ?
O5 Ti7 O9 106.39(19) . . ?
O12 Ti2 O20 76.69(15) . . ?
O12 Ti2 O17 80.77(15) . . ?
O14 Ti2 O12 96.95(16) . . ?
O14 Ti2 O20 97.81(16) . . ?
O14 Ti2 O26 98.71(17) . . ?
O14 Ti2 O7 97.91(16) . . ?
O14 Ti2 O17 177.66(16) . . ?
O20 Ti2 O17 82.22(15) . . ?
O26 Ti2 O12 160.33(16) . . ?
O26 Ti2 O20 89.42(16) . . ?
O26 Ti2 O17 83.63(16) . . ?
O7 Ti2 O12 87.02(16) . . ?
O7 Ti2 O20 158.57(16) . . ?
O7 Ti2 O26 102.47(17) . . ?
O7 Ti2 O17 81.49(15) . . ?
O18 Ti5 O9 73.12(16) . . ?
O18 Ti5 O3 82.16(18) . . ?
O24 Ti5 O18 90.47(16) . . ?
O24 Ti5 O2 101.93(18) . . ?
O24 Ti5 O9 94.43(16) . . ?
O24 Ti5 O23 102.41(19) . . ?
O24 Ti5 O3 170.48(18) . . ?
O2 Ti5 O18 89.59(18) . . ?
O2 Ti5 O9 156.31(18) . . ?
O2 Ti5 O23 105.0(2) . . ?
O2 Ti5 O3 84.12(18) . . ?
O9 Ti5 O3 77.70(16) . . ?
O23 Ti5 O18 157.84(18) . . ?
O23 Ti5 O9 87.81(18) . . ?
O23 Ti5 O3 82.8(2) . . ?
O16 Ti3 O21 100.70(17) . . ?
O16 Ti3 O11 96.99(16) . . ?
O16 Ti3 O13 176.00(19) . . ?
O19 Ti3 O16 100.69(17) . . ?
O19 Ti3 O21 86.3(2) . . ?
O19 Ti3 O11 156.8(2) . . ?
O19 Ti3 O13 82.52(19) . . ?
O21 Ti3 O13 77.02(18) . . ?
O11 Ti3 O21 75.7(2) . . ?
O11 Ti3 O13 79.30(18) . . ?
O25 Ti3 O16 99.62(18) . . ?
O25 Ti3 O19 103.0(2) . . ?
O25 Ti3 O21 155.62(19) . . ?
O25 Ti3 O11 88.6(2) . . ?
O25 Ti3 O13 81.87(19) . . ?
Ti1 O1 Ti6 127.89(17) . . ?
Ti1 O1 Ti7 125.64(16) . . ?
Ti4 O1 Ti1 100.60(15) . . ?
Ti4 O1 Ti6 103.42(15) . . ?
Ti4 O1 Ti7 102.40(15) . . ?
Ti7 O1 Ti6 93.03(12) . . ?
Ti6 O4 Ti4 108.64(16) . . ?
C10 O4 Ti4 127.7(3) . . ?
C10 O4 Ti6 123.1(3) . . ?
Ti4 O6 Ti1 105.34(15) . 3_666 ?
C6 O6 Ti1 123.0(3) . 3_666 ?
C6 O6 Ti4 130.1(3) . . ?
Ti7 O8 Ti4 107.23(17) . . ?
C48 O8 Ti4 128.7(3) . . ?
C48 O8 Ti7 124.0(3) . . ?
Ti1 O10 Ti1 103.90(16) . 3_666 ?
Ti1 O10 Ti4 105.66(16) . . ?
Ti4 O10 Ti1 108.79(16) . 3_666 ?
Ti2 O12 Ti6 102.35(16) . . ?
C18 O12 Ti6 130.6(3) . . ?
C18 O12 Ti2 122.3(3) . . ?
Ti2 O14 Ti1 136.2(2) . . ?
Ti6 O16 Ti7 110.81(17) . . ?
Ti3 O16 Ti6 118.98(19) . . ?
Ti3 O16 Ti7 127.0(2) . . ?
Ti7 O18 Ti5 103.86(18) . . ?
C36 O18 Ti7 126.0(3) . . ?
C36 O18 Ti5 120.8(3) . . ?
Ti2 O20 Ti6 101.60(16) . . ?
C20 O20 Ti6 124.0(3) . . ?
C20 O20 Ti2 122.6(3) . . ?
C24 O22 Ti4 122.0(3) . . ?
C24 O22 C34 109.6(4) . . ?
C34 O22 Ti4 124.4(3) . . ?
Ti1 O24 Ti5 141.0(2) . . ?
Ti2 O26 Sn2 111.26(17) . . ?
C3 O26 Sn2 123.3(3) . . ?
C3 O26 Ti2 125.4(3) . . ?
Ti6 O27 Sn1 163.9(2) . . ?
C12 O7 Ti2 127.8(3) . . ?
Ti4 O15 H15 115.4 . . ?
C40 O15 Ti4 129.1(3) . . ?
C40 O15 H15 115.4 . . ?
C46 O2 Ti5 128.0(4) . . ?
C14 O17 Ti2 121.5(3) . . ?
C22 O17 Ti2 121.4(3) . . ?
C22 O17 C14 113.4(4) . . ?
Ti7 O9 Ti5 104.13(19) . . ?
C38 O9 Ti7 131.7(4) . . ?
C38 O9 Ti5 120.9(3) . . ?
C25 O19 Ti3 132.5(4) . . ?
Ti7 O5 Sn3 154.7(2) . . ?
Ti3 O21 Sn3 103.3(2) . . ?
C13 O21 Sn3 123.3(4) . . ?
C13 O21 Ti3 124.1(4) . . ?
Ti3 O11 Sn3 104.4(2) . . ?
C19 O11 Sn3 123.9(4) . . ?
C19 O11 Ti3 123.0(4) . . ?
C15 O23 Ti5 130.2(4) . . ?
C31 O3 Ti5 120.1(4) . . ?
C31 O3 C2 114.2(5) . . ?
C2 O3 Ti5 122.1(4) . . ?
C9 O25 Ti3 130.7(5) . . ?
C33 O13 Ti3 123.9(4) . . ?
C33 O13 C17 113.1(5) . . ?
C17 O13 Ti3 122.9(4) . . ?
C6 C1 C8 109.5(4) . . ?
C6 C1 C10 112.0(4) . . ?
C10 C1 C8 109.5(4) . . ?
C24 C1 C6 109.7(4) . . ?
C24 C1 C8 107.2(4) . . ?
C24 C1 C10 108.8(4) . . ?
C12 C4 C18 109.9(5) . . ?
C12 C4 C28 109.8(4) . . ?
C14 C4 C12 110.9(5) . . ?
C14 C4 C18 110.0(4) . . ?
C14 C4 C28 110.1(5) . . ?
C18 C4 C28 106.1(5) . . ?
O6 C6 C1 113.4(4) . . ?
O6 C6 H6A 108.9 . . ?
O6 C6 H6B 108.9 . . ?
C1 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C1 C8 H8A 108.1 . . ?
C1 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C32 C8 C1 116.7(5) . . ?
C32 C8 H8A 108.1 . . ?
C32 C8 H8B 108.1 . . ?
O4 C10 C1 112.7(4) . . ?
O4 C10 H10A 109.0 . . ?
O4 C10 H10B 109.0 . . ?
C1 C10 H10A 109.0 . . ?
C1 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O7 C12 C4 111.6(4) . . ?
O7 C12 H12A 109.3 . . ?
O7 C12 H12B 109.3 . . ?
C4 C12 H12A 109.3 . . ?
C4 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
O17 C14 C4 109.6(4) . . ?
O17 C14 H14A 109.7 . . ?
O17 C14 H14B 109.7 . . ?
C4 C14 H14A 109.7 . . ?
C4 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C34 C16 C30 109.2(5) . . ?
C34 C16 C40 108.9(5) . . ?
C34 C16 C48 111.0(5) . . ?
C40 C16 C30 107.3(5) . . ?
C48 C16 C30 111.6(5) . . ?
C48 C16 C40 108.7(5) . . ?
O12 C18 C4 113.3(5) . . ?
O12 C18 H18A 108.9 . . ?
O12 C18 H18B 108.9 . . ?
C4 C18 H18A 108.9 . . ?
C4 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O20 C20 H20A 108.6 . . ?
O20 C20 H20B 108.6 . . ?
O20 C20 C26 114.5(4) . . ?
H20A C20 H20B 107.6 . . ?
C26 C20 H20A 108.6 . . ?
C26 C20 H20B 108.6 . . ?
O17 C22 H22A 109.5 . . ?
O17 C22 H22B 109.5 . . ?
O17 C22 C26 110.8(4) . . ?
H22A C22 H22B 108.1 . . ?
C26 C22 H22A 109.5 . . ?
C26 C22 H22B 109.5 . . ?
O22 C24 C1 110.2(4) . . ?
O22 C24 H24A 109.6 . . ?
O22 C24 H24B 109.6 . . ?
C1 C24 H24A 109.6 . . ?
C1 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C20 C26 C44 109.1(5) . . ?
C22 C26 C20 110.3(5) . . ?
C22 C26 C44 105.0(5) . . ?
C3 C26 C20 112.7(5) . . ?
C3 C26 C22 110.8(5) . . ?
C3 C26 C44 108.6(5) . . ?
C4 C28 H28A 108.3 . . ?
C4 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C42 C28 C4 116.0(5) . . ?
C42 C28 H28A 108.3 . . ?
C42 C28 H28B 108.3 . . ?
C16 C30 H30A 108.2 . . ?
C16 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C27 C30 C16 116.2(5) . . ?
C27 C30 H30A 108.2 . . ?
C27 C30 H30B 108.2 . . ?
C8 C32 H32A 109.5 . . ?
C8 C32 H32B 109.5 . . ?
C8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O22 C34 C16 110.3(5) . . ?
O22 C34 H34A 109.6 . . ?
O22 C34 H34B 109.6 . . ?
C16 C34 H34A 109.6 . . ?
C16 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O18 C36 H36A 109.0 . . ?
O18 C36 H36B 109.0 . . ?
O18 C36 C7 112.8(6) . . ?
H36A C36 H36B 107.8 . . ?
C7 C36 H36A 109.0 . . ?
C7 C36 H36B 109.0 . . ?
O9 C38 H38A 109.2 . . ?
O9 C38 H38B 109.2 . . ?
O9 C38 C37 112.0(5) . . ?
H38A C38 H38B 107.9 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
O15 C40 C16 110.1(5) . . ?
O15 C40 H40A 109.6 . . ?
O15 C40 H40B 109.6 . . ?
C16 C40 H40A 109.6 . . ?
C16 C40 H40B 109.6 . . ?
H40A C40 H40B 108.2 . . ?
C28 C42 H42A 109.5 . . ?
C28 C42 H42B 109.5 . . ?
C28 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C44 H44A 108.2 . . ?
C26 C44 H44B 108.2 . . ?
H44A C44 H44B 107.4 . . ?
C5 C44 C26 116.3(5) . . ?
C5 C44 H44A 108.2 . . ?
C5 C44 H44B 108.2 . . ?
O2 C46 H46A 109.1 . . ?
O2 C46 H46B 109.1 . . ?
O2 C46 C7 112.6(5) . . ?
H46A C46 H46B 107.8 . . ?
C7 C46 H46A 109.1 . . ?
C7 C46 H46B 109.1 . . ?
O8 C48 C16 112.4(5) . . ?
O8 C48 H48A 109.1 . . ?
O8 C48 H48B 109.1 . . ?
C16 C48 H48A 109.1 . . ?
C16 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
O26 C3 C26 113.8(5) . . ?
O26 C3 H3A 108.8 . . ?
O26 C3 H3B 108.8 . . ?
C26 C3 H3A 108.8 . . ?
C26 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O19 C25 H25A 109.1 . . ?
O19 C25 H25B 109.1 . . ?
O19 C25 C29 112.3(6) . . ?
H25A C25 H25B 107.9 . . ?
C29 C25 H25A 109.1 . . ?
C29 C25 H25B 109.1 . . ?
O21 C13 H13A 108.8 . . ?
O21 C13 H13B 108.8 . . ?
O21 C13 C29 113.6(6) . . ?
H13A C13 H13B 107.7 . . ?
C29 C13 H13A 108.8 . . ?
C29 C13 H13B 108.8 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C46 C7 C36 109.9(5) . . ?
C46 C7 C31 110.8(7) . . ?
C46 C7 C21 109.8(6) . . ?
C31 C7 C36 111.4(5) . . ?
C21 C7 C36 112.0(7) . . ?
C21 C7 C31 102.8(6) . . ?
C25 C29 C13 110.2(5) . . ?
C25 C29 C41 109.9(7) . . ?
C33 C29 C25 110.8(6) . . ?
C33 C29 C13 109.3(6) . . ?
C33 C29 C41 107.1(6) . . ?
C41 C29 C13 109.5(7) . . ?
O23 C15 H15A 109.0 . . ?
O23 C15 H15B 109.0 . . ?
O23 C15 C37 112.8(6) . . ?
H15A C15 H15B 107.8 . . ?
C37 C15 H15A 109.0 . . ?
C37 C15 H15B 109.0 . . ?
O3 C31 C7 112.7(5) . . ?
O3 C31 H31A 109.0 . . ?
O3 C31 H31B 109.0 . . ?
C7 C31 H31A 109.0 . . ?
C7 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
O3 C2 H2A 109.4 . . ?
O3 C2 H2B 109.4 . . ?
O3 C2 C37 111.2(5) . . ?
H2A C2 H2B 108.0 . . ?
C37 C2 H2A 109.4 . . ?
C37 C2 H2B 109.4 . . ?
O13 C33 C29 111.1(5) . . ?
O13 C33 H33A 109.4 . . ?
O13 C33 H33B 109.4 . . ?
C29 C33 H33A 109.4 . . ?
C29 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O13 C17 H17A 109.6 . . ?
O13 C17 H17B 109.6 . . ?
O13 C17 C35 110.3(5) . . ?
H17A C17 H17B 108.1 . . ?
C35 C17 H17A 109.6 . . ?
C35 C17 H17B 109.6 . . ?
C17 C35 C19 111.2(7) . . ?
C17 C35 C45 109.2(6) . . ?
C9 C35 C17 110.4(7) . . ?
C9 C35 C19 109.9(6) . . ?
C9 C35 C45 108.5(8) . . ?
C45 C35 C19 107.5(7) . . ?
O25 C9 C35 112.5(6) . . ?
O25 C9 H9A 109.1 . . ?
O25 C9 H9B 109.1 . . ?
C35 C9 H9A 109.1 . . ?
C35 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C38 C37 C39 108.1(6) . . ?
C15 C37 C38 109.3(6) . . ?
C15 C37 C39 107.1(7) . . ?
C2 C37 C38 110.3(6) . . ?
C2 C37 C15 110.9(6) . . ?
C2 C37 C39 111.0(6) . . ?
O11 C19 C35 113.6(6) . . ?
O11 C19 H19A 108.8 . . ?
O11 C19 H19B 108.8 . . ?
C35 C19 H19A 108.8 . . ?
C35 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C37 C39 H39A 108.2 . . ?
C37 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C43 C39 C37 116.5(8) . . ?
C43 C39 H39A 108.2 . . ?
C43 C39 H39B 108.2 . . ?
C44 C5 H5A 109.5 . . ?
C44 C5 H5B 109.5 . . ?
C44 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C29 C41 H41A 107.6 . . ?
C29 C41 H41B 107.6 . . ?
H41A C41 H41B 107.0 . . ?
C11 C41 C29 118.9(7) . . ?
C11 C41 H41A 107.6 . . ?
C11 C41 H41B 107.6 . . ?
C7 C21 H21A 108.6 . . ?
C7 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C23 C21 C7 114.8(8) . . ?
C23 C21 H21A 108.6 . . ?
C23 C21 H21B 108.6 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C11 H11A 109.5 . . ?
C41 C11 H11B 109.5 . . ?
C41 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C35 C45 H45A 106.8 . . ?
C35 C45 H45B 106.8 . . ?
C35 C45 H45C 108.0 . . ?
C35 C45 H45D 108.0 . . ?
H45A C45 H45B 106.7 . . ?
H45C C45 H45D 107.2 . . ?
C49 C45 C35 122.0(10) . . ?
C49 C45 H45A 106.8 . . ?
C49 C45 H45B 106.8 . . ?
C49A C45 C35 117.3(11) . . ?
C49A C45 H45C 108.0 . . ?
C49A C45 H45D 108.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C49A H49D 109.5 . . ?
C45 C49A H49E 109.5 . . ?
C45 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 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
Sn3 O21 C13 C29 133.9(5) . . . . ?
Sn3 O11 C19 C35 -127.2(6) . . . . ?
Sn2 O26 C3 C26 176.0(4) . . . . ?
Ti1 O6 C6 C1 -177.5(3) 3_666 . . . ?
Ti4 Ti1 O14 Ti2 95.9(3) 3_666 . . . ?
Ti4 Ti1 O24 Ti5 147.5(3) 3_666 . . . ?
Ti4 O4 C10 C1 -18.6(6) . . . . ?
Ti4 O6 C6 C1 -13.8(7) . . . . ?
Ti4 O8 C48 C16 30.9(7) . . . . ?
Ti4 O22 C24 C1 -25.9(6) . . . . ?
Ti4 O22 C34 C16 25.0(7) . . . . ?
Ti4 O15 C40 C16 35.0(7) . . . . ?
Ti6 O4 C10 C1 151.4(3) . . . . ?
Ti6 O12 C18 C4 123.9(4) . . . . ?
Ti6 O20 C20 C26 -131.9(4) . . . . ?
Ti7 O8 C48 C16 -151.0(4) . . . . ?
Ti7 O18 C36 C7 -122.3(5) . . . . ?
Ti7 O9 C38 C37 127.2(5) . . . . ?
Ti2 O12 C18 C4 -27.0(6) . . . . ?
Ti2 O20 C20 C26 4.0(7) . . . . ?
Ti2 O26 C3 C26 -0.8(8) . . . . ?
Ti2 O7 C12 C4 -19.1(7) . . . . ?
Ti2 O17 C14 C4 -20.9(6) . . . . ?
Ti2 O17 C22 C26 -0.2(6) . . . . ?
Ti5 O18 C36 C7 18.8(7) . . . . ?
Ti5 O2 C46 C7 5.4(8) . . . . ?
Ti5 O9 C38 C37 -29.0(8) . . . . ?
Ti5 O23 C15 C37 -11.5(9) . . . . ?
Ti5 O3 C31 C7 7.9(8) . . . . ?
Ti5 O3 C2 C37 -12.1(7) . . . . ?
Ti3 O19 C25 C29 3.7(9) . . . . ?
Ti3 O21 C13 C29 -7.0(8) . . . . ?
Ti3 O11 C19 C35 15.4(9) . . . . ?
Ti3 O25 C9 C35 0.0(9) . . . . ?
Ti3 O13 C33 C29 7.5(9) . . . . ?
Ti3 O13 C17 C35 0.9(9) . . . . ?
O1 Ti1 O14 Ti2 -53.4(3) . . . . ?
O1 Ti1 O24 Ti5 -43.2(4) . . . . ?
O1 Ti6 O27 Sn1 41.5(14) . . . . ?
O1 Ti7 O5 Sn3 -15.8(15) . . . . ?
O4 Ti6 O27 Sn1 58.6(9) . . . . ?
O6 Ti1 O14 Ti2 131.5(3) 3_666 . . . ?
O6 Ti1 O24 Ti5 134.5(4) 3_666 . . . ?
O8 Ti7 O5 Sn3 -72.7(7) . . . . ?
O10 Ti1 O14 Ti2 -1.7(5) . . . . ?
O10 Ti1 O14 Ti2 61.3(3) 3_666 . . . ?
O10 Ti1 O24 Ti5 164.6(3) 3_666 . . . ?
O10 Ti1 O24 Ti5 -117.6(4) . . . . ?
O12 Ti6 O27 Sn1 150.2(8) . . . . ?
O12 Ti2 O14 Ti1 5.9(3) . . . . ?
O12 Ti2 O7 C12 49.4(4) . . . . ?
O14 Ti1 O24 Ti5 45.6(4) . . . . ?
O14 Ti2 O7 C12 146.1(4) . . . . ?
O16 Ti6 O27 Sn1 -39.1(9) . . . . ?
O16 Ti7 O5 Sn3 20.1(7) . . . . ?
O16 Ti3 O19 C25 135.8(6) . . . . ?
O16 Ti3 O25 C9 -133.6(6) . . . . ?
O18 Ti7 O5 Sn3 -163.6(6) . . . . ?
O18 Ti5 O24 Ti1 81.7(4) . . . . ?
O18 Ti5 O2 C46 -41.8(5) . . . . ?
O18 Ti5 O23 C15 12.3(9) . . . . ?
O18 C36 C7 C46 -68.4(7) . . . . ?
O18 C36 C7 C31 54.7(7) . . . . ?
O18 C36 C7 C21 169.2(6) . . . . ?
O20 Ti6 O27 Sn1 -132.9(8) . . . . ?
O20 Ti2 O14 Ti1 83.4(3) . . . . ?
O20 Ti2 O7 C12 9.2(7) . . . . ?
O20 C20 C26 C22 65.7(6) . . . . ?
O20 C20 C26 C44 -179.4(5) . . . . ?
O20 C20 C26 C3 -58.7(7) . . . . ?
O24 Ti1 O14 Ti2 -146.6(3) . . . . ?
O24 Ti5 O2 C46 -132.2(5) . . . . ?
O24 Ti5 O23 C15 136.6(5) . . . . ?
O26 Ti2 O14 Ti1 174.0(3) . . . . ?
O26 Ti2 O7 C12 -113.1(4) . . . . ?
O7 Ti2 O14 Ti1 -82.0(3) . . . . ?
O2 Ti5 O24 Ti1 171.4(4) . . . . ?
O2 Ti5 O23 C15 -117.3(6) . . . . ?
O2 C46 C7 C36 57.0(8) . . . . ?
O2 C46 C7 C31 -66.5(7) . . . . ?
O2 C46 C7 C21 -179.3(6) . . . . ?
O17 Ti2 O7 C12 -31.7(4) . . . . ?
O17 C22 C26 C20 -63.7(6) . . . . ?
O17 C22 C26 C44 178.9(5) . . . . ?
O17 C22 C26 C3 61.8(6) . . . . ?
O9 Ti7 O5 Sn3 120.2(6) . . . . ?
O9 Ti5 O24 Ti1 8.6(4) . . . . ?
O9 Ti5 O2 C46 0.5(8) . . . . ?
O9 Ti5 O23 C15 42.5(6) . . . . ?
O9 C38 C37 C15 72.6(8) . . . . ?
O9 C38 C37 C2 -49.6(8) . . . . ?
O9 C38 C37 C39 -171.2(7) . . . . ?
O19 Ti3 O25 C9 122.9(6) . . . . ?
O19 C25 C29 C13 -59.7(8) . . . . ?
O19 C25 C29 C33 61.4(8) . . . . ?
O19 C25 C29 C41 179.6(6) . . . . ?
O21 Ti3 O19 C25 35.5(6) . . . . ?
O21 Ti3 O25 C9 12.5(9) . . . . ?
O21 C13 C29 C25 58.9(8) . . . . ?
O21 C13 C29 C33 -63.1(7) . . . . ?
O21 C13 C29 C41 179.9(6) . . . . ?
O11 Ti3 O19 C25 -3.3(9) . . . . ?
O11 Ti3 O25 C9 -36.8(6) . . . . ?
O23 Ti5 O24 Ti1 -80.1(4) . . . . ?
O23 Ti5 O2 C46 121.3(5) . . . . ?
O23 C15 C37 C38 -53.4(8) . . . . ?
O23 C15 C37 C2 68.5(7) . . . . ?
O23 C15 C37 C39 -170.3(6) . . . . ?
O3 Ti5 O2 C46 40.3(5) . . . . ?
O3 Ti5 O23 C15 -35.4(6) . . . . ?
O3 C2 C37 C38 70.7(7) . . . . ?
O3 C2 C37 C15 -50.6(7) . . . . ?
O3 C2 C37 C39 -169.5(6) . . . . ?
O25 Ti3 O19 C25 -121.6(6) . . . . ?
O13 Ti3 O19 C25 -41.8(6) . . . . ?
O13 Ti3 O25 C9 42.6(6) . . . . ?
O13 C17 C35 C9 58.7(8) . . . . ?
O13 C17 C35 C19 -63.6(8) . . . . ?
O13 C17 C35 C45 178.0(7) . . . . ?
C6 C1 C8 C32 -53.4(7) . . . . ?
C6 C1 C10 O4 -44.7(6) . . . . ?
C6 C1 C24 O22 75.4(5) . . . . ?
C8 C1 C6 O6 -176.1(4) . . . . ?
C8 C1 C10 O4 -166.4(4) . . . . ?
C8 C1 C24 O22 -165.8(4) . . . . ?
C10 C1 C6 O6 62.2(6) . . . . ?
C10 C1 C8 C32 69.8(6) . . . . ?
C10 C1 C24 O22 -47.5(6) . . . . ?
C12 C4 C14 O17 -47.8(6) . . . . ?
C12 C4 C18 O12 71.1(6) . . . . ?
C12 C4 C28 C42 -46.0(7) . . . . ?
C14 O17 C22 C26 158.5(5) . . . . ?
C14 C4 C12 O7 74.7(6) . . . . ?
C14 C4 C18 O12 -51.4(6) . . . . ?
C14 C4 C28 C42 76.3(6) . . . . ?
C18 C4 C12 O7 -47.1(6) . . . . ?
C18 C4 C14 O17 74.0(6) . . . . ?
C18 C4 C28 C42 -164.7(5) . . . . ?
C20 C26 C44 C5 59.6(8) . . . . ?
C20 C26 C3 O26 57.7(7) . . . . ?
C22 O17 C14 C4 -179.5(5) . . . . ?
C22 C26 C44 C5 177.8(6) . . . . ?
C22 C26 C3 O26 -66.4(7) . . . . ?
C24 O22 C34 C16 -177.3(5) . . . . ?
C24 C1 C6 O6 -58.8(6) . . . . ?
C24 C1 C8 C32 -172.2(5) . . . . ?
C24 C1 C10 O4 76.7(5) . . . . ?
C28 C4 C12 O7 -163.4(5) . . . . ?
C28 C4 C14 O17 -169.5(5) . . . . ?
C28 C4 C18 O12 -170.3(4) . . . . ?
C30 C16 C34 O22 167.9(5) . . . . ?
C30 C16 C40 O15 166.6(5) . . . . ?
C30 C16 C48 O8 159.4(5) . . . . ?
C34 O22 C24 C1 175.8(5) . . . . ?
C34 C16 C30 C27 -71.7(7) . . . . ?
C34 C16 C40 O15 48.5(7) . . . . ?
C34 C16 C48 O8 -78.6(6) . . . . ?
C36 C7 C31 O3 -68.2(7) . . . . ?
C36 C7 C21 C23 45.5(10) . . . . ?
C38 C37 C39 C43 69.5(10) . . . . ?
C40 C16 C30 C27 170.4(6) . . . . ?
C40 C16 C34 O22 -75.2(6) . . . . ?
C40 C16 C48 O8 41.2(7) . . . . ?
C44 C26 C3 O26 178.7(5) . . . . ?
C46 C7 C31 O3 54.5(7) . . . . ?
C46 C7 C21 C23 -76.9(10) . . . . ?
C48 C16 C30 C27 51.4(8) . . . . ?
C48 C16 C34 O22 44.5(7) . . . . ?
C48 C16 C40 O15 -72.6(6) . . . . ?
C3 C26 C44 C5 -63.6(8) . . . . ?
C25 C29 C33 O13 -61.8(8) . . . . ?
C25 C29 C41 C11 53.3(12) . . . . ?
C13 C29 C33 O13 59.8(8) . . . . ?
C13 C29 C41 C11 -67.9(11) . . . . ?
C15 C37 C39 C43 -172.9(7) . . . . ?
C31 O3 C2 C37 -170.8(6) . . . . ?
C31 C7 C21 C23 165.2(8) . . . . ?
C2 O3 C31 C7 167.1(5) . . . . ?
C2 C37 C39 C43 -51.7(9) . . . . ?
C33 O13 C17 C35 178.5(7) . . . . ?
C33 C29 C41 C11 173.7(9) . . . . ?
C17 O13 C33 C29 -170.0(6) . . . . ?
C17 C35 C9 O25 -65.4(8) . . . . ?
C17 C35 C19 O11 58.4(8) . . . . ?
C17 C35 C45 C49 -46.3(16) . . . . ?
C17 C35 C45 C49A 31.1(15) . . . . ?
C9 C35 C19 O11 -64.1(9) . . . . ?
C9 C35 C45 C49 74.1(15) . . . . ?
C9 C35 C45 C49A 151.5(12) . . . . ?
C19 C35 C9 O25 57.6(8) . . . . ?
C19 C35 C45 C49 -167.0(13) . . . . ?
C19 C35 C45 C49A -89.7(14) . . . . ?
C41 C29 C33 O13 178.3(7) . . . . ?
C21 C7 C31 O3 171.7(6) . . . . ?
C45 C35 C9 O25 174.9(7) . . . . ?
C45 C35 C19 O11 177.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 554.6 104.0 ?
2 -0.500 0.500 0.000 554.6 104.0 ?
3 0.231 0.188 0.111 24.5 1.0 ?
4 0.231 0.312 0.611 24.5 0.9 ?
5 0.769 0.688 0.389 24.5 0.4 ?
6 0.769 0.812 0.889 24.5 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.695
_oxdiff_exptl_absorpt_empirical_full_min 0.603
####################################################################### 
# 
# 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-58
_database_code_depnum_ccdc_archive 'CCDC 2365535'
loop_
_audit_author_name
_audit_author_address
'Huifang Zhao'
;Fuzhou University
China
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_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         'C144 H264 Cl12 O82 Sn8 Ti20'
_chemical_formula_sum            'C144 H264 Cl12 O82 Sn8 Ti20'
_chemical_formula_weight         5640.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Sn C 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'
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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   41.7993(2)
_cell_length_b                   41.7993(2)
_cell_length_c                   41.7993(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     73031.0(10)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    18777
_cell_measurement_temperature    100.00(17)
_cell_measurement_theta_max      60.0840
_cell_measurement_theta_min      2.2420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13730
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             33936
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            37310
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.223
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -151.00 -72.34   0.38    5.96    --  -78.14-144.00 -60.00  207
  2  ω      5.00  32.36   0.38    1.49    --   -1.41 -99.00-180.00   72
  3  ω   -116.00 -92.06   0.38    5.96    --  -78.14-103.00 148.00   63
;
_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      0.0069982000
_diffrn_orient_matrix_UB_12      0.0167875000
_diffrn_orient_matrix_UB_13      -0.0263648000
_diffrn_orient_matrix_UB_21      0.0133828000
_diffrn_orient_matrix_UB_22      0.0228233000
_diffrn_orient_matrix_UB_23      0.0180607000
_diffrn_orient_matrix_UB_31      0.0282297000
_diffrn_orient_matrix_UB_32      -0.0150017000
_diffrn_orient_matrix_UB_33      -0.0020272000
_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         0.808
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                10128
_reflns_number_total             12754
_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         1.672
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.225
_refine_ls_abs_structure_details 
;
 Flack x determined using 3924 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         12754
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0936
_refine_ls_restrained_S_all      1.043
_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)+(0.1105P)²+3797.6565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C141-C126
 1.52 with sigma of 0.02
 C144-C118
 1.52 with sigma of 0.02
 C106-C127
 1.52 with sigma of 0.02
 C126-C127
 1.52 with sigma of 0.02
 C115-C98
 1.52 with sigma of 0.02
 C133-C130
 1.52 with sigma of 0.02
 C82-C133 = C139-C142
 1.52 with sigma of 0.02
 C142-C139 = C133-C125
 1.52 with sigma of 0.002
 C139-C133 = C133-C130
 1.52 with sigma of 0.002
 C82-C133
 1.52 with sigma of 0.002
 C144-C118 = C123-C121
 1.52 with sigma of 0.002
 C118-C123 = C123-C110
 1.52 with sigma of 0.002
 C141-C126 = C127-C106
 1.52 with sigma of 0.002
 C126-C127 = C127-C113
 1.52 with sigma of 0.002
 C127-C131
 1.52 with sigma of 0.002
 C129-C98 = C98-C115
 1.52 with sigma of 0.002
 C111-C98 = C98-C137
 1.52 with sigma of 0.002
 C134-C119 = C90-C94
 1.52 with sigma of 0.002
 C86-C90 = C90-C119
 1.52 with sigma of 0.002
 C90-C74
 1.52 with sigma of 0.002
 C138-C114 = C117-C109
 1.52 with sigma of 0.002
 C114-C117 = C117-C102
 1.52 with sigma of 0.002
 C117-C78
 1.52 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C126) \\sim Ueq, Uanis(C141) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C144) \\sim Ueq, Uanis(C118) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C74(H74a,H74b), C78(H78a,H78b), C82(H82a,H82b), C86(H86a,H86b), C94(H94a,
 H94b), C102(H10a,H10b), C106(H10c,H10d), C109(H10e,H10f), C110(H11a,H11b),
 C111(H11c,H11d), C113(H11e,H11f), C114(H11g,H11h), C115(H11i,H11j), C118(H11k,
 H11l), C119(H11m,H11n), C121(H12a,H12b), C122(H12c,H12d), C125(H12e,H12f),
 C126(H12g,H12h), C129(H12i,H12j), C130(H13a,H13b), C131(H13c,H13d), C137(H13k,
 H13l), C139(H13p,H13q)
4.b Idealised Me refined as rotating group:
 C134(H13e,H13f,H13g), C135(H13h,H13i,H13j), C138(H13m,H13n,H13o), C141(H14a,
 H14b,H14c), C142(H14d,H14e,H14f), C144(H14g,H14h,H14i)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn6 Sn 0.41056(3) 0.55168(3) 0.87674(3) 0.0317(3) Uani 1 1 d . . . . .
Sn8 Sn 0.50665(4) 0.65178(4) 0.84991(4) 0.0446(4) Uani 1 1 d . . . . .
Ti14 Ti 0.48298(7) 0.71034(7) 0.90500(7) 0.0197(6) Uani 1 1 d . . . . .
Ti15 Ti 0.43670(7) 0.69356(7) 0.84554(7) 0.0210(6) Uani 1 1 d . . . . .
Ti17 Ti 0.43914(8) 0.63174(8) 0.89313(8) 0.0241(7) Uani 1 1 d . . . . .
Ti18 Ti 0.43832(9) 0.66983(8) 0.95933(8) 0.0285(7) Uani 1 1 d . . . . .
Ti20 Ti 0.47730(9) 0.57658(9) 0.84409(9) 0.0330(8) Uani 1 1 d . . . . .
Cl9 Cl 0.40493(14) 0.49979(12) 0.85197(14) 0.0424(12) Uani 1 1 d . . . . .
Cl10 Cl 0.35574(13) 0.56383(14) 0.86669(16) 0.0464(13) Uani 1 1 d . . . . .
Cl12 Cl 0.40439(16) 0.53046(13) 0.92928(13) 0.0452(13) Uani 1 1 d . . . . .
O44 O 0.4492(3) 0.7290(3) 0.8752(3) 0.024(3) Uani 1 1 d . . . . .
O48 O 0.3946(3) 0.7104(3) 0.8556(3) 0.030(3) Uani 1 1 d . . . . .
O52 O 0.4436(3) 0.7304(3) 0.8164(3) 0.020(2) Uani 1 1 d . . . . .
O56 O 0.4644(3) 0.6732(3) 0.8789(3) 0.025(3) Uani 1 1 d . . . . .
O60 O 0.4096(3) 0.6565(3) 0.9231(3) 0.026(3) Uani 1 1 d . . . . .
O61 O 0.4158(3) 0.6513(3) 0.8569(3) 0.025(3) Uani 1 1 d . . . . .
O63 O 0.4754(3) 0.6134(3) 0.8687(3) 0.026(3) Uani 1 1 d . . . . .
O64 O 0.4567(3) 0.7042(3) 0.9390(3) 0.023(3) Uani 1 1 d . . . . .
O65 O 0.4629(3) 0.6365(3) 0.9338(3) 0.025(3) Uani 1 1 d . . . . .
O67 O 0.4712(4) 0.6738(3) 0.8211(3) 0.031(3) Uani 1 1 d . . . . .
O68 O 0.4094(3) 0.6796(3) 0.7994(3) 0.026(3) Uani 1 1 d . . . . .
O69 O 0.500000 0.750000 0.9099(4) 0.023(4) Uani 1 2 d S T P . .
O71 O 0.4182(3) 0.5961(4) 0.8955(3) 0.035(3) Uani 1 1 d . . . . .
O72 O 0.5180(4) 0.5629(4) 0.8534(5) 0.057(5) Uani 1 1 d . . . . .
O73 O 0.4178(4) 0.6237(3) 0.9784(3) 0.034(3) Uani 1 1 d . . . . .
O75 O 0.4753(4) 0.5320(3) 0.8169(3) 0.038(3) Uani 1 1 d . . . . .
O76 O 0.4598(3) 0.5467(3) 0.8780(4) 0.034(3) Uani 1 1 d . . . . .
O77 O 0.4800(4) 0.5947(3) 0.8044(4) 0.040(3) Uani 1 1 d . . . . .
O79 O 0.4652(3) 0.6628(3) 0.9936(3) 0.029(3) Uani 1 1 d . . . . .
O80 O 0.4294(3) 0.5720(3) 0.8355(3) 0.033(3) Uani 1 1 d . . . . .
O82 O 0.4037(4) 0.6878(3) 0.9796(4) 0.035(3) Uani 1 1 d . . . . .
C74 C 0.3644(4) 0.6962(3) 0.8529(4) 0.023(4) Uani 1 1 d D . . . .
H74A H 0.349368 0.711985 0.843579 0.028 Uiso 1 1 calc R U . . .
H74B H 0.356536 0.690819 0.874610 0.028 Uiso 1 1 calc R U . . .
C78 C 0.4580(5) 0.7290(3) 0.7853(4) 0.028(4) Uani 1 1 d D . . . .
H78A H 0.480902 0.734687 0.787246 0.033 Uiso 1 1 calc R U . . .
H78B H 0.447762 0.745327 0.771495 0.033 Uiso 1 1 calc R U . . .
C82 C 0.4770(5) 0.5184(5) 0.8859(5) 0.046(6) Uani 1 1 d D . . . .
H82A H 0.461334 0.500714 0.888069 0.055 Uiso 1 1 calc R U . . .
H82B H 0.486843 0.521579 0.907232 0.055 Uiso 1 1 calc R U . . .
C86 C 0.3763(5) 0.6732(5) 0.7990(3) 0.029(4) Uani 1 1 d D . . . .
H86A H 0.371986 0.654660 0.784957 0.035 Uiso 1 1 calc R U . . .
H86B H 0.364745 0.691934 0.790192 0.035 Uiso 1 1 calc R U . . .
C90 C 0.3639(3) 0.6661(3) 0.8325(3) 0.030(4) Uani 1 1 d D . . . .
C94 C 0.3848(4) 0.6400(4) 0.8469(5) 0.034(5) Uani 1 1 d D . . . .
H94A H 0.373579 0.630699 0.865553 0.041 Uiso 1 1 calc R U . . .
H94B H 0.387668 0.622823 0.830868 0.041 Uiso 1 1 calc R U . . .
C98 C 0.4727(3) 0.6052(4) 0.9818(4) 0.040(5) Uani 1 1 d D . . . .
C102 C 0.4211(3) 0.6849(5) 0.7688(4) 0.034(5) Uani 1 1 d D . . . .
H10A H 0.407457 0.700933 0.757957 0.041 Uiso 1 1 calc R U . . .
H10B H 0.419867 0.664765 0.756436 0.041 Uiso 1 1 calc R U . . .
C106 C 0.3761(5) 0.6531(5) 0.9277(4) 0.031(4) Uani 1 1 d D . . . .
H10C H 0.368241 0.635577 0.913846 0.038 Uiso 1 1 calc R U . . .
H10D H 0.365395 0.673092 0.920677 0.038 Uiso 1 1 calc R U . . .
C109 C 0.4760(5) 0.6727(4) 0.7867(4) 0.036(5) Uani 1 1 d D . . . .
H10E H 0.470894 0.650915 0.778927 0.043 Uiso 1 1 calc R U . . .
H10F H 0.498783 0.676929 0.781989 0.043 Uiso 1 1 calc R U . . .
C110 C 0.4578(6) 0.5290(5) 0.7887(6) 0.047(6) Uani 1 1 d D . . . .
H11A H 0.440937 0.512645 0.791883 0.056 Uiso 1 1 calc R U . . .
H11B H 0.472168 0.521269 0.771569 0.056 Uiso 1 1 calc R U . . .
C111 C 0.4377(3) 0.5957(5) 0.9800(5) 0.035(4) Uani 1 1 d D . . . .
H11C H 0.434062 0.582267 0.960866 0.042 Uiso 1 1 calc R U . . .
H11D H 0.431929 0.582986 0.999155 0.042 Uiso 1 1 calc R U . . .
C113 C 0.3729(6) 0.6747(5) 0.9836(5) 0.041(5) Uani 1 1 d D . . . .
H11E H 0.356754 0.691496 0.979106 0.049 Uiso 1 1 calc R U . . .
H11F H 0.370224 0.668057 1.006178 0.049 Uiso 1 1 calc R U . . .
C114 C 0.4677(5) 0.7001(5) 0.7346(4) 0.041(5) Uani 1 1 d D . . . .
H11G H 0.489537 0.709197 0.736056 0.049 Uiso 1 1 calc R U . . .
H11H H 0.470169 0.678109 0.726071 0.049 Uiso 1 1 calc R U . . .
C115 C 0.4851(5) 0.6157(5) 0.9492(4) 0.038(5) Uani 1 1 d D . . . .
H11I H 0.505849 0.626778 0.951839 0.046 Uiso 1 1 calc R U . . .
H11J H 0.488667 0.596569 0.935663 0.046 Uiso 1 1 calc R U . . .
C117 C 0.4555(3) 0.6967(3) 0.7687(3) 0.031(4) Uani 1 1 d D . . . .
C118 C 0.4250(6) 0.5552(7) 0.7460(4) 0.056(6) Uani 1 1 d D U . . .
H11K H 0.414714 0.533906 0.746189 0.067 Uiso 1 1 calc R U . . .
H11L H 0.407744 0.571405 0.744397 0.067 Uiso 1 1 calc R U . . .
C119 C 0.3300(3) 0.6533(5) 0.8295(6) 0.041(5) Uani 1 1 d D . . . .
H11M H 0.331332 0.631829 0.819664 0.049 Uiso 1 1 calc R U . . .
H11N H 0.321523 0.650419 0.851426 0.049 Uiso 1 1 calc R U . . .
C121 C 0.4683(5) 0.5850(5) 0.7754(5) 0.047(6) Uani 1 1 d D . . . .
H12A H 0.486166 0.576256 0.762566 0.057 Uiso 1 1 calc R U . . .
H12B H 0.459807 0.603925 0.763953 0.057 Uiso 1 1 calc R U . . .
C122 C 0.4183(7) 0.5693(6) 0.8039(6) 0.049(6) Uani 1 1 d . . . . .
H12C H 0.408670 0.590038 0.797805 0.059 Uiso 1 1 calc R U . . .
H12D H 0.400844 0.553235 0.803794 0.059 Uiso 1 1 calc R U . . .
C123 C 0.4421(5) 0.5599(4) 0.7778(5) 0.046(6) Uani 1 1 d D . . . .
C125 C 0.4874(5) 0.5030(5) 0.8306(4) 0.043(5) Uani 1 1 d D . . . .
H12E H 0.503151 0.493535 0.815706 0.052 Uiso 1 1 calc R U . . .
H12F H 0.469473 0.487614 0.832828 0.052 Uiso 1 1 calc R U . . .
C126 C 0.3312(4) 0.6373(7) 0.9624(8) 0.065(8) Uani 1 1 d D U . . .
H12G H 0.328964 0.616237 0.951754 0.078 Uiso 1 1 calc R U . . .
H12H H 0.324735 0.634378 0.984997 0.078 Uiso 1 1 calc R U . . .
C127 C 0.3665(4) 0.6462(4) 0.9620(3) 0.050(6) Uani 1 1 d D . . . .
C129 C 0.4920(5) 0.5775(4) 0.9952(5) 0.038(5) Uani 1 1 d D . . . .
H12I H 0.483769 0.572154 1.016722 0.046 Uiso 1 1 calc R U . . .
H12J H 0.514557 0.584322 0.997600 0.046 Uiso 1 1 calc R U . . .
C130 C 0.5293(5) 0.5325(5) 0.8602(7) 0.052(6) Uani 1 1 d D . . . .
H13A H 0.541405 0.533255 0.880562 0.062 Uiso 1 1 calc R U . . .
H13B H 0.544326 0.525917 0.843139 0.062 Uiso 1 1 calc R U . . .
C131 C 0.3846(5) 0.6170(6) 0.9740(7) 0.055(7) Uani 1 1 d D . . . .
H13C H 0.375262 0.609864 0.994564 0.066 Uiso 1 1 calc R U . . .
H13D H 0.382183 0.599336 0.958384 0.066 Uiso 1 1 calc R U . . .
C133 C 0.5031(4) 0.5074(3) 0.8631(4) 0.035(5) Uani 1 1 d D . . . .
C134 C 0.3056(5) 0.6726(7) 0.8107(7) 0.059(7) Uani 1 1 d D . . . .
H13E H 0.312057 0.673585 0.788187 0.089 Uiso 1 1 calc R U . . .
H13F H 0.304303 0.694291 0.819444 0.089 Uiso 1 1 calc R U . . .
H13G H 0.284577 0.662260 0.812321 0.089 Uiso 1 1 calc R U . . .
C135 C 0.4911(7) 0.5474(6) 0.9746(7) 0.056(7) Uani 1 1 d . . . . .
H13H H 0.502700 0.551306 0.954594 0.085 Uiso 1 1 calc R U . . .
H13I H 0.468846 0.541907 0.969806 0.085 Uiso 1 1 calc R U . . .
H13J H 0.501237 0.529725 0.986185 0.085 Uiso 1 1 calc R U . . .
C137 C 0.4761(6) 0.6324(4) 1.0057(5) 0.038(5) Uani 1 1 d D . . . .
H13K H 0.463696 0.627065 1.025194 0.046 Uiso 1 1 calc R U . . .
H13L H 0.498841 0.634380 1.011975 0.046 Uiso 1 1 calc R U . . .
C138 C 0.4502(10) 0.7192(11) 0.7090(8) 0.110(15) Uani 1 1 d D . . . .
H13M H 0.460208 0.715279 0.688172 0.164 Uiso 1 1 calc R U . . .
H13N H 0.451485 0.742022 0.714145 0.164 Uiso 1 1 calc R U . . .
H13O H 0.427774 0.712530 0.708329 0.164 Uiso 1 1 calc R U . . .
C139 C 0.5166(7) 0.4750(4) 0.8726(5) 0.051(6) Uani 1 1 d D . . . .
H13P H 0.499457 0.458911 0.869552 0.061 Uiso 1 1 calc R U . . .
H13Q H 0.533927 0.469676 0.857373 0.061 Uiso 1 1 calc R U . . .
C141 C 0.3075(10) 0.6601(11) 0.9469(12) 0.126(17) Uani 1 1 d D U . . .
H14A H 0.309922 0.659234 0.923614 0.189 Uiso 1 1 calc R U . . .
H14B H 0.311735 0.681953 0.954377 0.189 Uiso 1 1 calc R U . . .
H14C H 0.285711 0.653917 0.952792 0.189 Uiso 1 1 calc R U . . .
C142 C 0.5297(9) 0.4711(7) 0.9063(6) 0.079(10) Uani 1 1 d D . . . .
H14D H 0.543041 0.451830 0.907243 0.119 Uiso 1 1 calc R U . . .
H14E H 0.511903 0.469038 0.921390 0.119 Uiso 1 1 calc R U . . .
H14F H 0.542600 0.489835 0.911853 0.119 Uiso 1 1 calc R U . . .
C144 C 0.4458(9) 0.5577(10) 0.7163(7) 0.097(12) Uani 1 1 d D U . . .
H14G H 0.432416 0.555848 0.697193 0.146 Uiso 1 1 calc R U . . .
H14H H 0.461688 0.540434 0.716465 0.146 Uiso 1 1 calc R U . . .
H14I H 0.456826 0.578410 0.716192 0.146 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
Sn6 Cl9 2.415(5) . ?
Sn6 Cl10 2.384(6) . ?
Sn6 Cl12 2.382(6) . ?
Sn6 O71 2.040(15) . ?
Sn6 O76 2.068(15) . ?
Sn6 O80 2.077(15) . ?
Sn8 O44 2.315(12) 40_546 ?
Sn8 O48 2.334(14) 40_546 ?
Sn8 O56 2.320(13) . ?
Sn8 O63 2.212(13) . ?
Sn8 O67 2.118(14) . ?
Ti14 O44 2.038(12) . ?
Ti14 O44 2.084(13) 40_546 ?
Ti14 O52 2.061(12) 40_546 ?
Ti14 O56 2.051(12) . ?
Ti14 O64 1.816(12) . ?
Ti14 O69 1.816(4) . ?
Ti15 O44 2.002(13) . ?
Ti15 O48 1.940(14) . ?
Ti15 O52 1.985(12) . ?
Ti15 O56 2.004(13) . ?
Ti15 O61 2.029(12) . ?
Ti15 O67 1.950(14) . ?
Ti15 O68 2.316(12) . ?
Ti17 O56 2.114(13) . ?
Ti17 O60 2.040(14) . ?
Ti17 O61 1.977(13) . ?
Ti17 O63 1.984(13) . ?
Ti17 O65 1.979(13) . ?
Ti17 O71 1.731(15) . ?
Ti18 O60 2.011(13) . ?
Ti18 O64 1.836(13) . ?
Ti18 O65 2.031(13) . ?
Ti18 O73 2.256(14) . ?
Ti18 O79 1.843(13) . ?
Ti18 O82 1.839(15) . ?
Ti20 O63 1.852(13) . ?
Ti20 O72 1.84(2) . ?
Ti20 O75 2.183(14) . ?
Ti20 O76 2.026(15) . ?
Ti20 O77 1.828(17) . ?
Ti20 O80 2.043(15) . ?
O48 C74 1.40(2) . ?
O52 C78 1.44(2) . ?
O60 C106 1.42(2) . ?
O61 C94 1.44(2) . ?
O65 C115 1.43(2) . ?
O67 C109 1.45(2) . ?
O68 C86 1.41(2) . ?
O68 C102 1.39(2) . ?
O72 C130 1.38(3) . ?
O73 C111 1.44(3) . ?
O73 C131 1.43(3) . ?
O75 C110 1.40(3) . ?
O75 C125 1.43(3) . ?
O76 C82 1.43(3) . ?
O77 C121 1.37(3) . ?
O79 C137 1.44(2) . ?
O80 C122 1.41(3) . ?
O82 C113 1.41(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C90 1.520(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C117 1.520(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C133 1.520(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C90 1.520(3) . ?
C90 C94 1.520(3) . ?
C90 C119 1.520(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C98 C111 1.520(3) . ?
C98 C115 1.520(3) . ?
C98 C129 1.520(3) . ?
C98 C137 1.520(3) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C117 1.520(3) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C106 C127 1.520(3) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C109 C117 1.519(3) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C123 1.520(3) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C127 1.520(3) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C114 C117 1.520(3) . ?
C114 C138 1.519(3) . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C118 C123 1.520(3) . ?
C118 C144 1.520(3) . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
C119 C134 1.520(3) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C123 1.520(3) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 C123 1.53(3) . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C125 C133 1.520(3) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C126 C127 1.520(3) . ?
C126 C141 1.520(3) . ?
C127 C131 1.520(3) . ?
C129 H12I 0.9900 . ?
C129 H12J 0.9900 . ?
C129 C135 1.52(3) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C133 1.521(3) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C133 C139 1.520(3) . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C137 H13K 0.9900 . ?
C137 H13L 0.9900 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?
C139 H13P 0.9900 . ?
C139 H13Q 0.9900 . ?
C139 C142 1.520(3) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 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
Cl10 Sn6 Cl9 91.3(2) . . ?
Cl12 Sn6 Cl9 92.88(19) . . ?
Cl12 Sn6 Cl10 97.9(2) . . ?
O71 Sn6 Cl9 175.7(4) . . ?
O71 Sn6 Cl10 91.4(4) . . ?
O71 Sn6 Cl12 90.1(4) . . ?
O71 Sn6 O76 85.7(5) . . ?
O71 Sn6 O80 83.5(5) . . ?
O76 Sn6 Cl9 91.0(4) . . ?
O76 Sn6 Cl10 169.0(4) . . ?
O76 Sn6 Cl12 92.7(4) . . ?
O76 Sn6 O80 71.6(6) . . ?
O80 Sn6 Cl9 92.8(4) . . ?
O80 Sn6 Cl10 97.5(4) . . ?
O80 Sn6 Cl12 163.4(4) . . ?
O44 Sn8 O48 66.4(4) 40_546 40_546 ?
O44 Sn8 O56 68.5(4) 40_546 . ?
O56 Sn8 O48 94.7(5) . 40_546 ?
O63 Sn8 O44 127.9(5) . 40_546 ?
O63 Sn8 O48 88.4(5) . 40_546 ?
O63 Sn8 O56 69.2(4) . . ?
O67 Sn8 O44 93.7(5) . 40_546 ?
O67 Sn8 O48 157.1(5) . 40_546 ?
O67 Sn8 O56 66.3(5) . . ?
O67 Sn8 O63 96.0(5) . . ?
O44 Ti14 O44 104.2(4) . 40_546 ?
O44 Ti14 O52 175.8(5) . 40_546 ?
O44 Ti14 O56 72.7(5) . . ?
O52 Ti14 O44 73.1(5) 40_546 40_546 ?
O56 Ti14 O44 78.2(5) . 40_546 ?
O56 Ti14 O52 109.4(5) . 40_546 ?
O64 Ti14 O44 96.5(5) . . ?
O64 Ti14 O44 154.8(6) . 40_546 ?
O64 Ti14 O52 87.0(5) . 40_546 ?
O64 Ti14 O56 94.6(6) . . ?
O69 Ti14 O44 88.5(5) . 40_546 ?
O69 Ti14 O44 89.5(5) . . ?
O69 Ti14 O52 87.3(5) . 40_546 ?
O69 Ti14 O56 154.1(7) . . ?
O69 Ti14 O64 106.2(6) . . ?
O44 Ti15 Ti14 38.7(4) . 15_466 ?
O44 Ti15 O56 74.5(5) . . ?
O44 Ti15 O61 127.7(5) . . ?
O44 Ti15 O68 146.2(5) . . ?
O48 Ti15 Ti14 86.2(4) . 15_466 ?
O48 Ti15 O44 80.4(6) . . ?
O48 Ti15 O52 89.1(5) . . ?
O48 Ti15 O56 121.8(6) . . ?
O48 Ti15 O61 82.8(6) . . ?
O48 Ti15 O67 159.6(6) . . ?
O48 Ti15 O68 79.9(5) . . ?
O52 Ti15 Ti14 38.0(3) . 15_466 ?
O52 Ti15 O44 76.5(5) . . ?
O52 Ti15 O56 132.3(5) . . ?
O52 Ti15 O61 152.1(5) . . ?
O52 Ti15 O68 76.0(5) . . ?
O56 Ti15 Ti14 103.5(4) . 15_466 ?
O56 Ti15 O61 73.4(5) . . ?
O56 Ti15 O68 139.3(5) . . ?
O61 Ti15 Ti14 164.4(4) . 15_466 ?
O61 Ti15 O68 76.3(5) . . ?
O67 Ti15 Ti14 100.0(4) . 15_466 ?
O67 Ti15 O44 116.5(6) . . ?
O67 Ti15 O52 84.3(5) . . ?
O67 Ti15 O56 75.9(6) . . ?
O67 Ti15 O61 94.1(5) . . ?
O67 Ti15 O68 79.8(6) . . ?
O68 Ti15 Ti14 112.7(3) . 15_466 ?
O60 Ti17 O56 93.4(5) . . ?
O61 Ti17 O56 72.2(5) . . ?
O61 Ti17 O60 87.8(5) . . ?
O61 Ti17 O63 98.3(5) . . ?
O61 Ti17 O65 149.7(5) . . ?
O63 Ti17 O56 77.9(5) . . ?
O63 Ti17 O60 167.1(5) . . ?
O65 Ti17 O56 84.7(5) . . ?
O65 Ti17 O60 74.0(5) . . ?
O65 Ti17 O63 95.6(6) . . ?
O71 Ti17 O56 167.0(6) . . ?
O71 Ti17 O60 95.5(6) . . ?
O71 Ti17 O61 98.7(6) . . ?
O71 Ti17 O63 94.8(6) . . ?
O71 Ti17 O65 106.9(6) . . ?
O60 Ti18 O65 73.5(5) . . ?
O60 Ti18 O73 78.6(5) . . ?
O64 Ti18 O60 96.8(5) . . ?
O64 Ti18 O65 94.7(5) . . ?
O64 Ti18 O73 172.2(6) . . ?
O64 Ti18 O79 103.2(6) . . ?
O64 Ti18 O82 102.8(6) . . ?
O65 Ti18 O73 78.0(5) . . ?
O79 Ti18 O60 154.8(6) . . ?
O79 Ti18 O65 89.5(6) . . ?
O79 Ti18 O73 79.7(6) . . ?
O82 Ti18 O60 89.5(6) . . ?
O82 Ti18 O65 156.9(6) . . ?
O82 Ti18 O73 83.6(6) . . ?
O82 Ti18 O79 100.8(7) . . ?
O63 Ti20 O75 174.8(6) . . ?
O63 Ti20 O76 96.2(6) . . ?
O63 Ti20 O80 97.7(6) . . ?
O72 Ti20 O63 100.4(7) . . ?
O72 Ti20 O75 83.0(7) . . ?
O72 Ti20 O76 89.7(8) . . ?
O72 Ti20 O80 156.3(7) . . ?
O76 Ti20 O75 79.8(6) . . ?
O76 Ti20 O80 73.2(6) . . ?
O77 Ti20 O63 99.4(6) . . ?
O77 Ti20 O72 105.3(9) . . ?
O77 Ti20 O75 83.4(6) . . ?
O77 Ti20 O76 155.9(6) . . ?
O77 Ti20 O80 86.6(7) . . ?
O80 Ti20 O75 78.0(6) . . ?
Ti14 O44 Sn8 105.5(5) 15_466 15_466 ?
Ti14 O44 Sn8 114.8(6) . 15_466 ?
Ti14 O44 Ti14 120.4(6) . 15_466 ?
Ti15 O44 Sn8 104.3(5) . 15_466 ?
Ti15 O44 Ti14 106.0(6) . . ?
Ti15 O44 Ti14 104.3(6) . 15_466 ?
Ti15 O48 Sn8 105.7(6) . 15_466 ?
C74 O48 Sn8 115.4(10) . 15_466 ?
C74 O48 Ti15 130.4(10) . . ?
Ti15 O52 Ti14 105.7(5) . 15_466 ?
C78 O52 Ti14 114.5(9) . 15_466 ?
C78 O52 Ti15 125.7(9) . . ?
Ti14 O56 Sn8 106.4(5) . . ?
Ti14 O56 Ti17 131.3(7) . . ?
Ti15 O56 Sn8 103.9(6) . . ?
Ti15 O56 Ti14 105.5(5) . . ?
Ti15 O56 Ti17 104.8(5) . . ?
Ti17 O56 Sn8 102.2(5) . . ?
Ti18 O60 Ti17 104.0(6) . . ?
C106 O60 Ti17 128.9(11) . . ?
C106 O60 Ti18 120.9(11) . . ?
Ti17 O61 Ti15 109.1(6) . . ?
C94 O61 Ti15 127.1(10) . . ?
C94 O61 Ti17 122.2(10) . . ?
Ti17 O63 Sn8 110.7(6) . . ?
Ti20 O63 Sn8 112.4(6) . . ?
Ti20 O63 Ti17 129.7(7) . . ?
Ti14 O64 Ti18 136.5(7) . . ?
Ti17 O65 Ti18 105.5(6) . . ?
C115 O65 Ti17 130.6(12) . . ?
C115 O65 Ti18 120.7(10) . . ?
Ti15 O67 Sn8 113.9(7) . . ?
C109 O67 Sn8 116.9(10) . . ?
C109 O67 Ti15 129.2(11) . . ?
C86 O68 Ti15 122.8(9) . . ?
C102 O68 Ti15 123.5(9) . . ?
C102 O68 C86 111.6(12) . . ?
Ti14 O69 Ti14 167.1(10) 26_564 . ?
Ti17 O71 Sn6 147.2(8) . . ?
C130 O72 Ti20 130.3(13) . . ?
C111 O73 Ti18 119.6(10) . . ?
C131 O73 Ti18 119.5(12) . . ?
C131 O73 C111 114.1(14) . . ?
C110 O75 Ti20 122.4(12) . . ?
C110 O75 C125 116.5(14) . . ?
C125 O75 Ti20 120.2(11) . . ?
Ti20 O76 Sn6 106.3(7) . . ?
C82 O76 Sn6 126.3(12) . . ?
C82 O76 Ti20 119.5(12) . . ?
C121 O77 Ti20 131.2(12) . . ?
C137 O79 Ti18 127.3(11) . . ?
Ti20 O80 Sn6 105.3(7) . . ?
C122 O80 Sn6 128.3(15) . . ?
C122 O80 Ti20 119.8(14) . . ?
C113 O82 Ti18 128.0(12) . . ?
O48 C74 H74A 108.8 . . ?
O48 C74 H74B 108.8 . . ?
O48 C74 C90 113.9(13) . . ?
H74A C74 H74B 107.7 . . ?
C90 C74 H74A 108.8 . . ?
C90 C74 H74B 108.8 . . ?
O52 C78 H78A 108.5 . . ?
O52 C78 H78B 108.5 . . ?
O52 C78 C117 115.1(13) . . ?
H78A C78 H78B 107.5 . . ?
C117 C78 H78A 108.5 . . ?
C117 C78 H78B 108.5 . . ?
O76 C82 H82A 107.9 . . ?
O76 C82 H82B 107.9 . . ?
O76 C82 C133 117.7(17) . . ?
H82A C82 H82B 107.2 . . ?
C133 C82 H82A 107.9 . . ?
C133 C82 H82B 107.9 . . ?
O68 C86 H86A 109.4 . . ?
O68 C86 H86B 109.4 . . ?
O68 C86 C90 111.0(13) . . ?
H86A C86 H86B 108.0 . . ?
C90 C86 H86A 109.4 . . ?
C90 C86 H86B 109.4 . . ?
C74 C90 C119 110.4(14) . . ?
C86 C90 C74 110.6(13) . . ?
C86 C90 C119 108.0(15) . . ?
C94 C90 C74 111.4(13) . . ?
C94 C90 C86 108.1(14) . . ?
C94 C90 C119 108.3(12) . . ?
O61 C94 C90 113.4(14) . . ?
O61 C94 H94A 108.9 . . ?
O61 C94 H94B 108.9 . . ?
C90 C94 H94A 108.9 . . ?
C90 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
C115 C98 C111 111.0(15) . . ?
C129 C98 C111 109.2(15) . . ?
C129 C98 C115 111.6(15) . . ?
C137 C98 C111 108.5(16) . . ?
C137 C98 C115 110.1(15) . . ?
C137 C98 C129 106.3(14) . . ?
O68 C102 H10A 109.0 . . ?
O68 C102 H10B 109.0 . . ?
O68 C102 C117 113.0(13) . . ?
H10A C102 H10B 107.8 . . ?
C117 C102 H10A 109.0 . . ?
C117 C102 H10B 109.0 . . ?
O60 C106 H10C 108.8 . . ?
O60 C106 H10D 108.8 . . ?
O60 C106 C127 114.0(15) . . ?
H10C C106 H10D 107.7 . . ?
C127 C106 H10C 108.8 . . ?
C127 C106 H10D 108.8 . . ?
O67 C109 H10E 108.9 . . ?
O67 C109 H10F 108.9 . . ?
O67 C109 C117 113.2(13) . . ?
H10E C109 H10F 107.7 . . ?
C117 C109 H10E 108.9 . . ?
C117 C109 H10F 108.9 . . ?
O75 C110 H11A 108.8 . . ?
O75 C110 H11B 108.8 . . ?
O75 C110 C123 113.8(18) . . ?
H11A C110 H11B 107.7 . . ?
C123 C110 H11A 108.8 . . ?
C123 C110 H11B 108.8 . . ?
O73 C111 C98 110.2(14) . . ?
O73 C111 H11C 109.6 . . ?
O73 C111 H11D 109.6 . . ?
C98 C111 H11C 109.6 . . ?
C98 C111 H11D 109.6 . . ?
H11C C111 H11D 108.1 . . ?
O82 C113 H11E 108.9 . . ?
O82 C113 H11F 108.9 . . ?
O82 C113 C127 113.3(17) . . ?
H11E C113 H11F 107.7 . . ?
C127 C113 H11E 108.9 . . ?
C127 C113 H11F 108.9 . . ?
H11G C114 H11H 106.5 . . ?
C117 C114 H11G 106.6 . . ?
C117 C114 H11H 106.6 . . ?
C138 C114 H11G 106.6 . . ?
C138 C114 H11H 106.6 . . ?
C138 C114 C117 123(2) . . ?
O65 C115 C98 110.9(14) . . ?
O65 C115 H11I 109.5 . . ?
O65 C115 H11J 109.5 . . ?
C98 C115 H11I 109.5 . . ?
C98 C115 H11J 109.5 . . ?
H11I C115 H11J 108.0 . . ?
C78 C117 C114 108.9(13) . . ?
C102 C117 C78 110.5(14) . . ?
C102 C117 C114 110.5(14) . . ?
C109 C117 C78 108.8(13) . . ?
C109 C117 C102 108.4(14) . . ?
C109 C117 C114 109.8(14) . . ?
H11K C118 H11L 107.4 . . ?
C123 C118 H11K 108.3 . . ?
C123 C118 H11L 108.3 . . ?
C144 C118 H11K 108.3 . . ?
C144 C118 H11L 108.3 . . ?
C144 C118 C123 116(2) . . ?
C90 C119 H11M 107.6 . . ?
C90 C119 H11N 107.6 . . ?
H11M C119 H11N 107.0 . . ?
C134 C119 C90 118.9(16) . . ?
C134 C119 H11M 107.6 . . ?
C134 C119 H11N 107.6 . . ?
O77 C121 H12A 108.8 . . ?
O77 C121 H12B 108.8 . . ?
O77 C121 C123 113.9(16) . . ?
H12A C121 H12B 107.7 . . ?
C123 C121 H12A 108.8 . . ?
C123 C121 H12B 108.8 . . ?
O80 C122 H12C 107.7 . . ?
O80 C122 H12D 107.7 . . ?
O80 C122 C123 118.5(19) . . ?
H12C C122 H12D 107.1 . . ?
C123 C122 H12C 107.7 . . ?
C123 C122 H12D 107.7 . . ?
C110 C123 C118 110.8(19) . . ?
C110 C123 C122 106.4(18) . . ?
C118 C123 C122 110.5(17) . . ?
C121 C123 C110 107.2(17) . . ?
C121 C123 C118 111.9(18) . . ?
C121 C123 C122 109.9(18) . . ?
O75 C125 H12E 108.8 . . ?
O75 C125 H12F 108.8 . . ?
O75 C125 C133 113.9(15) . . ?
H12E C125 H12F 107.7 . . ?
C133 C125 H12E 108.8 . . ?
C133 C125 H12F 108.8 . . ?
H12G C126 H12H 107.1 . . ?
C127 C126 H12G 107.7 . . ?
C127 C126 H12H 107.7 . . ?
C141 C126 H12G 107.7 . . ?
C141 C126 H12H 107.7 . . ?
C141 C126 C127 118(3) . . ?
C106 C127 C126 108.2(17) . . ?
C113 C127 C106 111.3(17) . . ?
C113 C127 C126 110.9(19) . . ?
C131 C127 C106 109.5(17) . . ?
C131 C127 C113 110.4(19) . . ?
C131 C127 C126 106.5(17) . . ?
C98 C129 H12I 108.7 . . ?
C98 C129 H12J 108.7 . . ?
C98 C129 C135 114.2(18) . . ?
H12I C129 H12J 107.6 . . ?
C135 C129 H12I 108.7 . . ?
C135 C129 H12J 108.7 . . ?
O72 C130 H13A 108.8 . . ?
O72 C130 H13B 108.8 . . ?
O72 C130 C133 113.7(17) . . ?
H13A C130 H13B 107.7 . . ?
C133 C130 H13A 108.8 . . ?
C133 C130 H13B 108.8 . . ?
O73 C131 C127 111.6(18) . . ?
O73 C131 H13C 109.3 . . ?
O73 C131 H13D 109.3 . . ?
C127 C131 H13C 109.3 . . ?
C127 C131 H13D 109.3 . . ?
H13C C131 H13D 108.0 . . ?
C82 C133 C125 106.7(16) . . ?
C82 C133 C130 111.1(17) . . ?
C82 C133 C139 111.7(17) . . ?
C125 C133 C130 109.0(17) . . ?
C125 C133 C139 106.5(15) . . ?
C139 C133 C130 111.6(18) . . ?
C119 C134 H13E 109.5 . . ?
C119 C134 H13F 109.5 . . ?
C119 C134 H13G 109.5 . . ?
H13E C134 H13F 109.5 . . ?
H13E C134 H13G 109.5 . . ?
H13F C134 H13G 109.5 . . ?
C129 C135 H13H 109.5 . . ?
C129 C135 H13I 109.5 . . ?
C129 C135 H13J 109.5 . . ?
H13H C135 H13I 109.5 . . ?
H13H C135 H13J 109.5 . . ?
H13I C135 H13J 109.5 . . ?
O79 C137 C98 113.4(15) . . ?
O79 C137 H13K 108.9 . . ?
O79 C137 H13L 108.9 . . ?
C98 C137 H13K 108.9 . . ?
C98 C137 H13L 108.9 . . ?
H13K C137 H13L 107.7 . . ?
C114 C138 H13M 109.5 . . ?
C114 C138 H13N 109.5 . . ?
C114 C138 H13O 109.5 . . ?
H13M C138 H13N 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?
C133 C139 H13P 107.8 . . ?
C133 C139 H13Q 107.8 . . ?
H13P C139 H13Q 107.1 . . ?
C142 C139 C133 118.1(19) . . ?
C142 C139 H13P 107.8 . . ?
C142 C139 H13Q 107.8 . . ?
C126 C141 H14A 109.5 . . ?
C126 C141 H14B 109.5 . . ?
C126 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C139 C142 H14D 109.5 . . ?
C139 C142 H14E 109.5 . . ?
C139 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C118 C144 H14G 109.5 . . ?
C118 C144 H14H 109.5 . . ?
C118 C144 H14I 109.5 . . ?
H14G C144 H14H 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 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
Sn6 O76 C82 C133 129.4(16) . . . . ?
Sn6 O80 C122 C123 -129.6(19) . . . . ?
Sn8 O48 C74 C90 -157.6(10) 15_466 . . . ?
Sn8 O67 C109 C117 -163.0(11) . . . . ?
Ti14 O52 C78 C117 159.0(12) 15_466 . . . ?
Ti15 O48 C74 C90 -15(2) . . . . ?
Ti15 O52 C78 C117 25(2) . . . . ?
Ti15 O61 C94 C90 -14(2) . . . . ?
Ti15 O67 C109 C117 16(2) . . . . ?
Ti15 O68 C86 C90 -18(2) . . . . ?
Ti15 O68 C102 C117 8(2) . . . . ?
Ti17 O60 C106 C127 123.0(15) . . . . ?
Ti17 O61 C94 C90 149.7(12) . . . . ?
Ti17 O65 C115 C98 -118.4(14) . . . . ?
Ti18 O60 C106 C127 -25(2) . . . . ?
Ti18 O65 C115 C98 38(2) . . . . ?
Ti18 O73 C111 C98 24(2) . . . . ?
Ti18 O73 C131 C127 -11(3) . . . . ?
Ti18 O79 C137 C98 19(3) . . . . ?
Ti18 O82 C113 C127 -15(3) . . . . ?
Ti20 O72 C130 C133 -6(3) . . . . ?
Ti20 O75 C110 C123 4(3) . . . . ?
Ti20 O75 C125 C133 -4(2) . . . . ?
Ti20 O76 C82 C133 -15(3) . . . . ?
Ti20 O77 C121 C123 17(3) . . . . ?
Ti20 O80 C122 C123 18(3) . . . . ?
O44 Ti14 O64 Ti18 -37.2(19) 40_546 . . . ?
O44 Ti14 O64 Ti18 107.9(10) . . . . ?
O44 Ti14 O69 Ti14 -52.1(4) . . . 26_564 ?
O44 Ti14 O69 Ti14 52.1(3) 40_546 . . 26_564 ?
O48 C74 C90 C86 -57.7(19) . . . . ?
O48 C74 C90 C94 62.5(19) . . . . ?
O48 C74 C90 C119 -177.2(14) . . . . ?
O52 Ti14 O64 Ti18 -74.5(10) 40_546 . . . ?
O52 Ti14 O69 Ti14 125.3(3) 40_546 . . 26_564 ?
O52 C78 C117 C102 51(2) . . . . ?
O52 C78 C117 C109 -67.8(19) . . . . ?
O52 C78 C117 C114 172.6(15) . . . . ?
O56 Ti14 O64 Ti18 34.7(11) . . . . ?
O56 Ti14 O69 Ti14 -6.4(9) . . . 26_564 ?
O56 Ti17 O71 Sn6 32(4) . . . . ?
O60 Ti17 O71 Sn6 165.3(15) . . . . ?
O60 Ti18 O64 Ti14 -66.2(11) . . . . ?
O60 Ti18 O79 C137 3(2) . . . . ?
O60 Ti18 O82 C113 45.0(17) . . . . ?
O60 C106 C127 C113 68(2) . . . . ?
O60 C106 C127 C126 -170.0(18) . . . . ?
O60 C106 C127 C131 -54(2) . . . . ?
O61 Ti17 O71 Sn6 76.7(16) . . . . ?
O63 Ti17 O71 Sn6 -22.4(16) . . . . ?
O63 Ti20 O72 C130 136(2) . . . . ?
O63 Ti20 O77 C121 -146(2) . . . . ?
O64 Ti14 O69 Ti14 -148.6(4) . . . 26_564 ?
O64 Ti18 O79 C137 -138.7(16) . . . . ?
O64 Ti18 O82 C113 141.8(17) . . . . ?
O65 Ti17 O71 Sn6 -119.8(15) . . . . ?
O65 Ti18 O64 Ti14 7.7(11) . . . . ?
O65 Ti18 O79 C137 -43.9(16) . . . . ?
O65 Ti18 O82 C113 3(3) . . . . ?
O67 C109 C117 C78 47(2) . . . . ?
O67 C109 C117 C102 -73.5(19) . . . . ?
O67 C109 C117 C114 165.7(16) . . . . ?
O68 C86 C90 C74 69.9(18) . . . . ?
O68 C86 C90 C94 -52.3(18) . . . . ?
O68 C86 C90 C119 -169.3(15) . . . . ?
O68 C102 C117 C78 -63(2) . . . . ?
O68 C102 C117 C109 56(2) . . . . ?
O68 C102 C117 C114 176.4(16) . . . . ?
O69 Ti14 O64 Ti18 -160.8(9) . . . . ?
O72 Ti20 O63 Sn8 69.9(9) . . . . ?
O72 Ti20 O63 Ti17 -143.1(10) . . . . ?
O72 Ti20 O77 C121 110(2) . . . . ?
O72 C130 C133 C82 -51(3) . . . . ?
O72 C130 C133 C125 66(3) . . . . ?
O72 C130 C133 C139 -177(2) . . . . ?
O73 Ti18 O79 C137 33.9(16) . . . . ?
O73 Ti18 O82 C113 -33.7(17) . . . . ?
O75 Ti20 O72 C130 -40(2) . . . . ?
O75 Ti20 O77 C121 29(2) . . . . ?
O75 C110 C123 C118 176.9(19) . . . . ?
O75 C110 C123 C121 55(2) . . . . ?
O75 C110 C123 C122 -63(2) . . . . ?
O75 C125 C133 C82 65(2) . . . . ?
O75 C125 C133 C130 -55(2) . . . . ?
O75 C125 C133 C139 -175.7(19) . . . . ?
O76 Ti20 O63 Sn8 160.7(7) . . . . ?
O76 Ti20 O63 Ti17 -52.3(10) . . . . ?
O76 Ti20 O72 C130 40(2) . . . . ?
O76 Ti20 O77 C121 -17(3) . . . . ?
O76 C82 C133 C125 -57(2) . . . . ?
O76 C82 C133 C130 61(3) . . . . ?
O76 C82 C133 C139 -173.3(18) . . . . ?
O77 Ti20 O63 Sn8 -37.7(8) . . . . ?
O77 Ti20 O63 Ti17 109.3(9) . . . . ?
O77 Ti20 O72 C130 -121(2) . . . . ?
O77 C121 C123 C110 -71(2) . . . . ?
O77 C121 C123 C118 168(2) . . . . ?
O77 C121 C123 C122 45(3) . . . . ?
O79 Ti18 O64 Ti14 98.3(11) . . . . ?
O79 Ti18 O82 C113 -111.8(17) . . . . ?
O80 Ti20 O63 Sn8 -125.5(7) . . . . ?
O80 Ti20 O63 Ti17 21.5(10) . . . . ?
O80 Ti20 O72 C130 -3(4) . . . . ?
O80 Ti20 O77 C121 -49(2) . . . . ?
O80 C122 C123 C110 54(3) . . . . ?
O80 C122 C123 C118 175(2) . . . . ?
O80 C122 C123 C121 -61(3) . . . . ?
O82 Ti18 O64 Ti14 -157.2(10) . . . . ?
O82 Ti18 O79 C137 115.3(17) . . . . ?
O82 C113 C127 C106 -48(2) . . . . ?
O82 C113 C127 C126 -168.6(19) . . . . ?
O82 C113 C127 C131 74(2) . . . . ?
C74 C90 C94 O61 -46(2) . . . . ?
C74 C90 C119 C134 68(3) . . . . ?
C82 C133 C139 C142 -55(3) . . . . ?
C86 O68 C102 C117 171.4(16) . . . . ?
C86 C90 C94 O61 75.2(19) . . . . ?
C86 C90 C119 C134 -53(3) . . . . ?
C94 C90 C119 C134 -170(2) . . . . ?
C102 O68 C86 C90 177.7(15) . . . . ?
C106 C127 C131 O73 70(2) . . . . ?
C110 O75 C125 C133 -173.7(18) . . . . ?
C111 O73 C131 C127 -161.9(18) . . . . ?
C111 C98 C115 O65 45(2) . . . . ?
C111 C98 C129 C135 62(2) . . . . ?
C111 C98 C137 O79 -76(2) . . . . ?
C113 C127 C131 O73 -53(3) . . . . ?
C115 C98 C111 O73 -77(2) . . . . ?
C115 C98 C129 C135 -61(2) . . . . ?
C115 C98 C137 O79 46(2) . . . . ?
C119 C90 C94 O61 -168.0(17) . . . . ?
C125 O75 C110 C123 172.6(19) . . . . ?
C125 C133 C139 C142 -172(3) . . . . ?
C126 C127 C131 O73 -173(2) . . . . ?
C129 C98 C111 O73 160.0(16) . . . . ?
C129 C98 C115 O65 167.0(16) . . . . ?
C129 C98 C137 O79 167.1(17) . . . . ?
C130 C133 C139 C142 70(3) . . . . ?
C131 O73 C111 C98 175.1(17) . . . . ?
C137 C98 C111 O73 45(2) . . . . ?
C137 C98 C115 O65 -75.2(19) . . . . ?
C137 C98 C129 C135 179(2) . . . . ?
C138 C114 C117 C78 -69(3) . . . . ?
C138 C114 C117 C102 53(3) . . . . ?
C138 C114 C117 C109 172(3) . . . . ?
C141 C126 C127 C106 -53(4) . . . . ?
C141 C126 C127 C113 69(4) . . . . ?
C141 C126 C127 C131 -171(3) . . . . ?
C144 C118 C123 C110 -83(3) . . . . ?
C144 C118 C123 C121 36(3) . . . . ?
C144 C118 C123 C122 159(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 0.021 0.021 0.021 11.7 0.0 ?
2 -0.850 -0.945 -0.156 10581.5 2715.7 ?
3 0.021 -0.021 0.479 11.7 0.0 ?
4 -0.116 -0.698 0.540 10581.5 2715.7 ?
5 0.000 0.250 0.875 19.9 1.7 ?
6 -0.021 0.479 0.021 11.7 0.0 ?
7 -0.021 0.521 0.479 11.7 0.0 ?
8 0.000 0.750 0.625 19.9 0.0 ?
9 0.125 0.500 0.250 19.9 0.0 ?
10 0.229 0.271 0.729 11.7 0.0 ?
11 0.229 0.729 0.771 11.7 0.0 ?
12 0.250 0.125 0.500 19.9 0.0 ?
13 0.250 0.875 0.000 19.9 0.0 ?
14 0.271 0.271 0.271 11.7 0.0 ?
15 0.271 0.729 0.229 11.7 0.0 ?
16 0.375 0.500 0.750 19.9 0.0 ?
17 0.479 0.021 0.979 11.7 0.0 ?
18 0.479 0.979 0.521 11.7 0.0 ?
19 0.500 0.250 0.125 19.9 0.0 ?
20 0.500 0.750 0.375 19.9 1.7 ?
21 0.521 0.479 0.979 11.7 0.0 ?
22 0.521 0.521 0.521 11.7 0.0 ?
23 0.625 0.000 0.750 19.9 1.7 ?
24 0.729 0.229 0.271 11.7 0.0 ?
25 0.729 0.771 0.229 11.7 0.0 ?
26 0.750 0.375 0.500 19.9 0.0 ?
27 0.750 0.625 0.000 19.9 0.0 ?
28 0.771 0.229 0.729 11.7 0.0 ?
29 0.771 0.771 0.771 11.7 0.0 ?
30 0.875 0.000 0.250 19.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.919
_oxdiff_exptl_absorpt_empirical_full_min 0.423

# start Validation Reply Form
_vrf_PLAT342_TOC-58              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0264 Ang.
RESPONSE: This problem arised from the weak X-ray diffraction of the crystal at 
high angles.
;
_vrf_PLAT987_TOC-58              
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: The Flack value was 0.032(9). All data fit a single domain, no twin.
;
# end Validation Reply Form
