#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:55:30 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572316.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_1572316
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         'C48 H88 Cl6 O26 Sn2 Ti6'
_chemical_formula_sum            'C48 H88 Cl6 O26 Sn2 Ti6'
_chemical_formula_weight         1818.66
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-06
_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                110.064(2)
_cell_angle_beta                 92.418(2)
_cell_angle_gamma                112.772(3)
_cell_formula_units_Z            1
_cell_length_a                   12.3168(4)
_cell_length_b                   14.0058(4)
_cell_length_c                   15.4344(3)
_cell_measurement_reflns_used    17563
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      60.1170
_cell_measurement_theta_min      3.2530
_cell_volume                     2258.45(13)
_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(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_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_source                   'micro-focus metaljet'
_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_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_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
_refine_diff_density_max         2.889
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.162
_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_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0620
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8403
_reflns_number_total             9981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02644f2.cif
_cod_data_source_block           TOC-56
_cod_depositor_comments
'Adding full bibliography for 1572311--1572318.cif.'
_cod_original_cell_volume        2258.45(12)
_cod_database_code               1572316
_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   0.529
_shelx_estimated_absorpt_t_min   0.529
_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)
;
_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
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
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 . . .
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
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_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_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) . . . . ?
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 ?
