#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:55:30 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572311
loop_
_publ_author_name
'Zhao, Hui-Fang'
'Liu, Fang-Fang'
'Ding, Qing-Rong'
'Wang, Di'
'Zhang, Jian'
'Zhang, Lei'
_publ_section_title
;
 Modulated assembly and structural diversity of heterometallic Sn--Ti oxo
 clusters from inorganic tin precursors
;
_journal_issue                   35
_journal_name_full               Nanoscale
_journal_page_first              16451
_journal_page_last               16457
_journal_paper_doi               10.1039/D4NR02644F
_journal_volume                  16
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.5130(10)
_cell_angle_beta                 96.0020(10)
_cell_angle_gamma                96.3570(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9762(2)
_cell_length_b                   22.6922(3)
_cell_length_c                   26.2336(3)
_cell_measurement_reflns_used    64995
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      60.3770
_cell_measurement_theta_min      1.9640
_cell_volume                     7053.79(18)
_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)'
_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_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_source                   'micro-focus metaljet'
_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_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_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
_refine_diff_density_max         3.483
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.123
_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_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0435
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26925
_reflns_number_total             31498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02644f2.cif
_cod_data_source_block           TOC-51
_cod_depositor_comments
'Adding full bibliography for 1572311--1572318.cif.'
_cod_original_cell_volume        7053.79(17)
_cod_database_code               1572311
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Ti Sn C O'
_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.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.989
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
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 ?
