#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:55:30 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295298 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/23/1572312.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_1572312
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         'C14 H25 Cl3 O7 Sn Ti'
_chemical_formula_sum            'C14 H25 Cl3 O7 Sn Ti'
_chemical_formula_weight         578.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-19
_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                90
_cell_angle_beta                 92.6740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.85680(10)
_cell_length_b                   16.8341(3)
_cell_length_c                   12.5136(2)
_cell_measurement_reflns_used    11330
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.0690
_cell_measurement_theta_min      3.8140
_cell_volume                     2074.13(5)
_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      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 115.00   0.50    0.05    --   76.11 126.00 -89.00   50
  2  ω     83.00 108.00   0.50    0.05    --   76.11 145.00  78.00   50
  3  ω     28.00  68.00   0.50    0.05    --   76.11 -38.00  60.00   80
  4  ω     54.00  79.00   0.50    0.05    --   76.11-145.00  26.00   50
  5  ω     10.00  71.00   0.50    0.05    --   76.11 -38.00-150.00  122
  6  ω    -65.00 -30.00   0.50    0.05    --  -77.99 145.00  78.00   70
  7  ω   -126.00 -79.00   0.50    0.05    --  -77.99 145.00  78.00   94
  8  ω   -103.00 -72.00   0.50    0.05    --  -77.99 126.00 -89.00   62
  9  ω   -106.00  -4.00   0.50    0.05    --  -77.99  77.00 -90.00  204
 10  ω    -38.00  -4.00   0.50    0.05    --  -77.99  57.00 -60.00   68
 11  ω    -96.00 -56.00   0.50    0.05    --  -77.99  57.00 -60.00   80
 12  ω    -23.00  26.00   0.50    0.05    --   -0.94  57.00 -60.00   98
 13  ω     43.00  73.00   0.50    0.05    --   -0.94  57.00 -60.00   60
 14  ω     -6.00  20.00   0.50    0.05    --   -0.94 -99.00 150.00   52
 15  ω      1.00  27.00   0.50    0.05    --   -0.94 -99.00  90.00   52
 16  ω     -8.00  23.00   0.50    0.05    --   -0.94 -99.00 -60.00   62
 17  ω   -151.00 -79.00   0.50    0.05    --  -77.99-126.00-166.00  144
 18  ω   -141.00-116.00   0.50    0.05    --  -77.99 -99.00 -30.00   50
 19  ω   -114.00 -89.00   0.50    0.05    --  -77.99 -99.00 -30.00   50
 20  ω   -140.00 -88.00   0.50    0.05    --  -77.99 -99.00 -60.00  104
 21  ω   -120.00 -79.00   0.50    0.05    --  -77.99-125.00 -30.00   82
 22  ω   -133.00-108.00   0.50    0.05    --  -77.99-145.00  26.00   50
 23  ω   -135.00 -79.00   0.50    0.05    --  -77.99-125.00  90.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1068999000
_diffrn_orient_matrix_UB_12      0.0486393000
_diffrn_orient_matrix_UB_13      -0.0061575000
_diffrn_orient_matrix_UB_21      -0.0837154000
_diffrn_orient_matrix_UB_22      0.0627244000
_diffrn_orient_matrix_UB_23      -0.0045387000
_diffrn_orient_matrix_UB_31      0.0089449000
_diffrn_orient_matrix_UB_32      0.0054192000
_diffrn_orient_matrix_UB_33      0.1068075000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17404
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.171
_diffrn_reflns_theta_min         3.829
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    11.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.003
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0612P)²+2.5030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4195
_reflns_number_total             4619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02644f2.cif
_cod_data_source_block           TOC-53
_cod_depositor_comments
'Adding full bibliography for 1572311--1572318.cif.'
_cod_database_code               1572312
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Sn Ti 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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C6(H6a,H6b), C9(H9a,H9b), C10(H10a,
 H10b), C11(H11a,H11b), C13(H13a,H13b)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C7(H7a,H7b,H7c), C14(H14a,H14b,H14c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.583
_oxdiff_exptl_absorpt_empirical_full_min 0.496
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.66976(2) 0.46768(2) 0.20419(2) 0.01500(10) Uani 1 1 d . . . . .
Ti1 Ti 0.69650(7) 0.66024(4) 0.19658(5) 0.01744(15) Uani 1 1 d . . . . .
Cl1 Cl 0.84458(8) 0.37392(6) 0.23607(7) 0.02174(19) Uani 1 1 d . . . . .
Cl2 Cl 0.56639(9) 0.44778(6) 0.37104(7) 0.02038(19) Uani 1 1 d . . . . .
Cl3 Cl 0.51630(9) 0.38631(5) 0.10383(7) 0.02148(19) Uani 1 1 d . . . . .
O1 O 0.8247(3) 0.71930(17) 0.2656(2) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.7859(3) 0.56197(16) 0.26541(19) 0.0171(5) Uani 1 1 d . . . . .
O3 O 0.7673(2) 0.49691(16) 0.05846(18) 0.0180(5) Uani 1 1 d . . . . .
O4 O 0.5618(2) 0.57018(15) 0.16738(19) 0.0173(5) Uani 1 1 d . . . . .
O5 O 0.5964(3) 0.66243(16) 0.33984(19) 0.0196(5) Uani 1 1 d . . . . .
O6 O 0.5693(3) 0.72845(16) 0.1477(2) 0.0234(6) Uani 1 1 d . . . . .
O7 O 0.7843(3) 0.63022(17) 0.06354(19) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.1391(4) 0.6718(3) 0.1403(3) 0.0339(10) Uani 1 1 d . . . . .
H1A H 0.164457 0.632177 0.087425 0.051 Uiso 1 1 calc R U . . .
H1B H 0.152691 0.725208 0.111628 0.051 Uiso 1 1 calc R U . . .
H1C H 0.043348 0.664809 0.156102 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2276(4) 0.6611(3) 0.2430(3) 0.0254(8) Uani 1 1 d . . . . .
H2A H 0.200064 0.611254 0.278049 0.030 Uiso 1 1 calc R U . . .
H2B H 0.208500 0.705380 0.292071 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4500(4) 0.6636(2) 0.3418(3) 0.0203(8) Uani 1 1 d . . . . .
H3A H 0.420751 0.713319 0.376108 0.024 Uiso 1 1 calc R U . . .
H3B H 0.419362 0.618457 0.385373 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4263(4) 0.7273(3) 0.1586(3) 0.0254(8) Uani 1 1 d . . . . .
H4A H 0.380122 0.722679 0.086906 0.031 Uiso 1 1 calc R U . . .
H4B H 0.397602 0.777936 0.190802 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3830(4) 0.6579(2) 0.2288(3) 0.0208(8) Uani 1 1 d . . . . .
C6 C 0.4180(3) 0.5785(2) 0.1773(3) 0.0205(7) Uani 1 1 d . . . . .
H6A H 0.384609 0.534454 0.221517 0.025 Uiso 1 1 calc R U . . .
H6B H 0.371652 0.574833 0.105591 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8664(5) 0.5626(3) -0.0862(3) 0.0292(9) Uani 1 1 d . . . . .
H7A H 0.807587 0.590477 -0.139236 0.044 Uiso 1 1 calc R U . . .
H7B H 0.879829 0.507729 -0.109519 0.044 Uiso 1 1 calc R U . . .
H7C H 0.954446 0.589631 -0.079054 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8012(4) 0.5627(2) 0.0197(3) 0.0193(7) Uani 1 1 d . . . . .
C9 C 0.8746(4) 0.7140(3) 0.3740(3) 0.0269(9) Uani 1 1 d . . . . .
H9A H 0.848433 0.762448 0.412834 0.032 Uiso 1 1 calc R U . . .
H9B H 0.974991 0.711201 0.376203 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8553(4) 0.5650(2) 0.3689(3) 0.0195(7) Uani 1 1 d . . . . .
H10A H 0.954603 0.563622 0.360267 0.023 Uiso 1 1 calc R U . . .
H10B H 0.830567 0.517752 0.410943 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6661(4) 0.6483(3) 0.4427(3) 0.0223(8) Uani 1 1 d . . . . .
H11A H 0.631174 0.598918 0.474494 0.027 Uiso 1 1 calc R U . . .
H11B H 0.648096 0.692802 0.491791 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8185(4) 0.6407(2) 0.4301(3) 0.0208(8) Uani 1 1 d . . . . .
C13 C 0.8903(4) 0.6363(3) 0.5431(3) 0.0253(9) Uani 1 1 d . . . . .
H13A H 0.986450 0.621413 0.534912 0.030 Uiso 1 1 calc R U . . .
H13B H 0.889427 0.689995 0.575376 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8278(4) 0.5777(3) 0.6207(3) 0.0344(10) Uani 1 1 d . . . . .
H14A H 0.887181 0.573075 0.685490 0.052 Uiso 1 1 calc R U . . .
H14B H 0.818020 0.525554 0.586476 0.052 Uiso 1 1 calc R U . . .
H14C H 0.738408 0.597072 0.639895 0.052 Uiso 1 1 calc R U . . .
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 Cl2 95.53(3) . . ?
Cl1 Sn1 Cl3 98.44(3) . . ?
Cl3 Sn1 Cl2 95.44(3) . . ?
O2 Sn1 Cl1 93.61(8) . . ?
O2 Sn1 Cl2 92.01(7) . . ?
O2 Sn1 Cl3 165.13(8) . . ?
O2 Sn1 O3 83.00(9) . . ?
O3 Sn1 Cl1 86.84(7) . . ?
O3 Sn1 Cl2 174.61(7) . . ?
O3 Sn1 Cl3 88.99(7) . . ?
O4 Sn1 Cl1 163.95(7) . . ?
O4 Sn1 Cl2 94.34(7) . . ?
O4 Sn1 Cl3 93.18(7) . . ?
O4 Sn1 O2 73.40(10) . . ?
O4 Sn1 O3 82.31(10) . . ?
O1 Ti1 O2 88.03(12) . . ?
O1 Ti1 O4 159.37(12) . . ?
O1 Ti1 O5 85.85(11) . . ?
O1 Ti1 O7 102.73(12) . . ?
O2 Ti1 O5 82.21(10) . . ?
O4 Ti1 O2 74.82(11) . . ?
O4 Ti1 O5 80.62(10) . . ?
O6 Ti1 O1 105.98(14) . . ?
O6 Ti1 O2 160.99(12) . . ?
O6 Ti1 O4 88.61(12) . . ?
O6 Ti1 O5 85.99(11) . . ?
O6 Ti1 O7 101.76(11) . . ?
O7 Ti1 O2 87.19(11) . . ?
O7 Ti1 O4 88.04(11) . . ?
O7 Ti1 O5 166.15(11) . . ?
C9 O1 Ti1 128.8(2) . . ?
Ti1 O2 Sn1 104.05(11) . . ?
C10 O2 Sn1 126.1(2) . . ?
C10 O2 Ti1 121.9(2) . . ?
C8 O3 Sn1 131.5(2) . . ?
Ti1 O4 Sn1 104.87(11) . . ?
C6 O4 Sn1 124.2(2) . . ?
C6 O4 Ti1 123.4(2) . . ?
C3 O5 Ti1 121.9(2) . . ?
C3 O5 C11 114.8(3) . . ?
C11 O5 Ti1 122.4(2) . . ?
C4 O6 Ti1 129.9(2) . . ?
C8 O7 Ti1 131.3(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C5 115.8(3) . . ?
H2A C2 H2B 107.4 . . ?
C5 C2 H2A 108.3 . . ?
C5 C2 H2B 108.3 . . ?
O5 C3 H3A 109.3 . . ?
O5 C3 H3B 109.3 . . ?
O5 C3 C5 111.7(3) . . ?
H3A C3 H3B 107.9 . . ?
C5 C3 H3A 109.3 . . ?
C5 C3 H3B 109.3 . . ?
O6 C4 H4A 109.3 . . ?
O6 C4 H4B 109.3 . . ?
O6 C4 C5 111.7(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C5 C2 106.1(3) . . ?
C4 C5 C2 110.0(3) . . ?
C4 C5 C3 111.1(3) . . ?
C6 C5 C2 108.8(3) . . ?
C6 C5 C3 110.2(3) . . ?
C6 C5 C4 110.5(3) . . ?
O4 C6 C5 111.4(3) . . ?
O4 C6 H6A 109.4 . . ?
O4 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
O3 C8 O7 125.1(3) . . ?
O3 C8 C7 118.1(3) . . ?
O7 C8 C7 116.8(3) . . ?
O1 C9 H9A 109.3 . . ?
O1 C9 H9B 109.3 . . ?
O1 C9 C12 111.8(3) . . ?
H9A C9 H9B 107.9 . . ?
C12 C9 H9A 109.3 . . ?
C12 C9 H9B 109.3 . . ?
O2 C10 H10A 109.4 . . ?
O2 C10 H10B 109.4 . . ?
O2 C10 C12 111.4(3) . . ?
H10A C10 H10B 108.0 . . ?
C12 C10 H10A 109.4 . . ?
C12 C10 H10B 109.4 . . ?
O5 C11 H11A 109.5 . . ?
O5 C11 H11B 109.5 . . ?
O5 C11 C12 110.5(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C9 C12 C10 109.8(3) . . ?
C9 C12 C13 107.2(3) . . ?
C10 C12 C13 107.8(3) . . ?
C11 C12 C9 111.0(3) . . ?
C11 C12 C10 112.2(3) . . ?
C11 C12 C13 108.7(3) . . ?
C12 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 115.3(3) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl1 2.3571(9) . ?
Sn1 Cl2 2.3892(8) . ?
Sn1 Cl3 2.3590(9) . ?
Sn1 O2 2.082(3) . ?
Sn1 O3 2.157(2) . ?
Sn1 O4 2.068(3) . ?
Ti1 O1 1.797(3) . ?
Ti1 O2 2.046(3) . ?
Ti1 O4 2.037(3) . ?
Ti1 O5 2.087(2) . ?
Ti1 O6 1.787(3) . ?
Ti1 O7 1.977(2) . ?
O1 C9 1.424(5) . ?
O2 C10 1.437(4) . ?
O3 C8 1.261(5) . ?
O4 C6 1.435(4) . ?
O5 C3 1.444(4) . ?
O5 C11 1.451(4) . ?
O6 C4 1.422(5) . ?
O7 C8 1.276(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.530(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.551(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.537(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.534(5) . ?
C5 C6 1.531(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.500(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C12 1.536(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.539(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(5) . ?
C12 C13 1.553(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.534(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O2 C10 C12 -127.8(3) . . . . ?
Sn1 O3 C8 O7 0.9(5) . . . . ?
Sn1 O3 C8 C7 -179.0(3) . . . . ?
Sn1 O4 C6 C5 136.0(2) . . . . ?
Ti1 O1 C9 C12 7.7(5) . . . . ?
Ti1 O2 C10 C12 16.0(4) . . . . ?
Ti1 O4 C6 C5 -8.9(4) . . . . ?
Ti1 O5 C3 C5 3.4(4) . . . . ?
Ti1 O5 C11 C12 5.6(4) . . . . ?
Ti1 O6 C4 C5 3.6(5) . . . . ?
Ti1 O7 C8 O3 -3.4(6) . . . . ?
Ti1 O7 C8 C7 176.6(3) . . . . ?
O1 Ti1 O6 C4 -128.9(3) . . . . ?
O1 C9 C12 C10 57.5(4) . . . . ?
O1 C9 C12 C11 -67.1(4) . . . . ?
O1 C9 C12 C13 174.4(3) . . . . ?
O2 Ti1 O1 C9 -44.7(3) . . . . ?
O2 Ti1 O6 C4 7.3(6) . . . . ?
O2 C10 C12 C9 -67.1(4) . . . . ?
O2 C10 C12 C11 56.9(4) . . . . ?
O2 C10 C12 C13 176.5(3) . . . . ?
O4 Ti1 O1 C9 -11.4(5) . . . . ?
O4 Ti1 O6 C4 36.3(3) . . . . ?
O5 Ti1 O1 C9 37.6(3) . . . . ?
O5 Ti1 O6 C4 -44.4(3) . . . . ?
O5 C3 C5 C2 -179.2(3) . . . . ?
O5 C3 C5 C4 -59.6(4) . . . . ?
O5 C3 C5 C6 63.3(4) . . . . ?
O5 C11 C12 C9 55.3(4) . . . . ?
O5 C11 C12 C10 -68.0(4) . . . . ?
O5 C11 C12 C13 172.9(3) . . . . ?
O6 Ti1 O1 C9 122.2(3) . . . . ?
O6 C4 C5 C2 177.3(3) . . . . ?
O6 C4 C5 C3 60.2(4) . . . . ?
O6 C4 C5 C6 -62.5(4) . . . . ?
O7 Ti1 O1 C9 -131.4(3) . . . . ?
O7 Ti1 O6 C4 124.0(3) . . . . ?
C1 C2 C5 C3 169.2(3) . . . . ?
C1 C2 C5 C4 48.9(5) . . . . ?
C1 C2 C5 C6 -72.3(4) . . . . ?
C2 C5 C6 O4 -176.8(3) . . . . ?
C3 O5 C11 C12 174.8(3) . . . . ?
C3 C5 C6 O4 -61.0(4) . . . . ?
C4 C5 C6 O4 62.3(4) . . . . ?
C9 C12 C13 C14 167.8(4) . . . . ?
C10 C12 C13 C14 -74.0(4) . . . . ?
C11 O5 C3 C5 -165.8(3) . . . . ?
C11 C12 C13 C14 47.8(5) . . . . ?
