#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:55:30 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572317.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_1572317
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         'C96 H178 Cl14 O54 Sn6 Ti14'
_chemical_formula_sum            'C96 H178 Cl14 O54 Sn6 Ti14'
_chemical_formula_weight         4075.41
_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             2023-03-27
_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                 106.9090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2738(2)
_cell_length_b                   23.1167(2)
_cell_length_c                   23.1453(2)
_cell_measurement_reflns_used    38257
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      60.1440
_cell_measurement_theta_min      3.0890
_cell_volume                     7818.84(15)
_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(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00  96.00   0.50    0.19    --   76.57 154.00 -61.00   74
  2  ω     93.00 118.00   0.50    0.19    --   76.57 120.00 140.00   50
  3  ω     99.00 127.00   0.50    0.19    --   76.57  77.00 120.00   56
  4  ω     58.00  83.00   0.50    0.19    --   76.57  77.00 120.00   50
  5  ω      3.00  66.00   0.50    0.19    --   76.57 -38.00  30.00  126
  6  ω     40.00  65.00   0.50    0.19    --   76.57-120.00  57.00   50
  7  ω     37.00  63.00   0.50    0.19    --   76.57-125.00 -30.00   52
  8  ω     80.00 110.00   0.50    0.19    --   76.57-125.00 -30.00   60
  9  ω   -131.00 -63.00   0.50    0.19    --  -78.14 154.00 -61.00  136
 10  ω    -97.00 -20.00   0.50    0.19    --  -78.14 120.00 140.00  154
 11  ω    -95.00 -53.00   0.50    0.19    --  -78.14  57.00 150.00   84
 12  ω    -34.00  -4.00   0.50    0.19    --  -78.14  57.00 150.00   60
 13  ω      2.00  73.00   0.50    0.05    --   -0.78  57.00   0.00  142
 14  ω    -71.00  11.00   0.50    0.05    --   -0.78 -57.00-120.00  164
 15  ω   -130.00-105.00   0.50    0.19    --  -78.14-154.00-101.00   50
 16  ω   -108.00 -82.00   0.50    0.19    --  -78.14-125.00 -60.00   52
 17  ω   -152.00 -83.00   0.50    0.19    --  -78.14-125.00   0.00  138
 18  ω   -141.00-116.00   0.50    0.19    --  -78.14-120.00  57.00   50
 19  ω   -128.00 -88.00   0.50    0.19    --  -78.14 -99.00 120.00   80
 20  ω   -146.00-115.00   0.50    0.19    --  -78.14-125.00 -60.00   62
 21  ω   -140.00 -88.00   0.50    0.19    --  -78.14 -99.00-120.00  104
 22  ω   -148.00-101.00   0.50    0.19    --  -78.14 -99.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0858621000
_diffrn_orient_matrix_UB_12      -0.0085387000
_diffrn_orient_matrix_UB_13      -0.0348983000
_diffrn_orient_matrix_UB_21      -0.0092566000
_diffrn_orient_matrix_UB_22      0.0569101000
_diffrn_orient_matrix_UB_23      -0.0109491000
_diffrn_orient_matrix_UB_31      0.0307942000
_diffrn_orient_matrix_UB_32      -0.0066510000
_diffrn_orient_matrix_UB_33      -0.0481408000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.199
_diffrn_reflns_theta_min         2.402
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    10.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         2.873
_refine_diff_density_min         -3.487
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         17394
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1005P)²+47.6922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14378
_reflns_number_total             17394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02644f2.cif
_cod_data_source_block           TOC-57
_cod_depositor_comments
'Adding full bibliography for 1572311--1572318.cif.'
_cod_database_code               1572317
_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, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C49
 1.52 with sigma of 0.02
 C45-C49A
 1.52 with sigma of 0.02
 C49A-C45 \\sim C49-C45
 with sigma of 0.02
3. Rigid bond restraints
 C35, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O8, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Sn2, Cl5, Cl3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C45) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl7) \\sim Ueq, Uanis(Sn3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Sn2) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl5) \\sim Ueq, Uanis(Sn2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O8, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: H45a(0.5) H45b(0.5) H45c(0.5) H45d(0.5) C49(0.5) H49a(0.5)
 H49b(0.5) H49c(0.5) C49A(0.5) H49d(0.5) H49e(0.5) H49f(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C8(H8a,H8b), C10(H10a,H10b), C12(H12a,H12b), C14(H14a,H14b),
 C18(H18a,H18b), C20(H20a,H20b), C22(H22a,H22b), C24(H24a,H24b), C28(H28a,H28b),
  C30(H30a,H30b), C34(H34a,H34b), C36(H36a,H36b), C38(H38a,H38b), C40(H40a,
 H40b), C44(H44a,H44b), C46(H46a,H46b), C48(H48a,H48b), C3(H3a,H3b), C25(H25a,
 H25b), C13(H13a,H13b), C15(H15a,H15b), C31(H31a,H31b), C2(H2a,H2b), C33(H33a,
 H33b), C17(H17a,H17b), C9(H9a,H9b), C19(H19a,H19b), C39(H39a,H39b), C41(H41a,
 H41b), C21(H21a,H21b), C45(H45a,H45b), C45(H45c,H45d)
7.b Aromatic/amide H refined with riding coordinates:
 O15(H15)
7.c Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C42(H42a,H42b,H42c), C27(H27a,H27b,H27c), C5(H5a,H5b,
 H5c), C43(H43a,H43b,H43c), C11(H11a,H11b,H11c), C23(H23a,H23b,H23c), C49(H49a,
 H49b,H49c), C49A(H49d,H49e,H49f)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.695
_oxdiff_exptl_absorpt_empirical_full_min 0.603
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 0.55169(3) 0.61543(2) 0.82749(2) 0.03129(12) Uani 1 1 d . . . . .
Sn3 Sn 0.95548(3) 0.48238(2) 0.80811(2) 0.03444(13) Uani 1 1 d . U . . .
Sn2 Sn 0.60856(4) 0.74535(2) 0.46314(2) 0.04107(14) Uani 1 1 d . U . . .
Ti1 Ti 0.59060(5) 0.53601(4) 0.51319(4) 0.01234(17) Uani 1 1 d . . . . .
Ti4 Ti 0.57235(6) 0.45048(4) 0.61194(4) 0.01301(17) Uani 1 1 d . . . . .
Ti6 Ti 0.59952(6) 0.57641(4) 0.67955(4) 0.01511(18) Uani 1 1 d . . . . .
Ti7 Ti 0.77560(6) 0.50472(4) 0.66446(4) 0.01642(19) Uani 1 1 d . . . . .
Ti2 Ti 0.55102(6) 0.66371(4) 0.57218(4) 0.01616(18) Uani 1 1 d . . . . .
Ti5 Ti 0.82122(6) 0.52749(5) 0.54063(4) 0.0202(2) Uani 1 1 d . . . . .
Ti3 Ti 0.76727(7) 0.54970(5) 0.80687(4) 0.0228(2) Uani 1 1 d . . . . .
Cl1 Cl 0.58927(14) 0.72101(8) 0.82714(7) 0.0417(4) Uani 1 1 d . . . . .
Cl4 Cl 0.98306(12) 0.38304(9) 0.79303(8) 0.0484(5) Uani 1 1 d . . . . .
Cl6 Cl 0.38446(12) 0.63125(9) 0.77461(7) 0.0420(4) Uani 1 1 d . . . . .
Cl7 Cl 1.03333(13) 0.47772(11) 0.91397(7) 0.0541(5) Uani 1 1 d . U . . .
Cl2 Cl 1.08507(11) 0.52312(11) 0.78613(8) 0.0539(6) Uani 1 1 d . . . . .
Cl5 Cl 0.7258(3) 0.81852(19) 0.49412(11) 0.1165(16) Uani 1 1 d . U . . .
O1 O 0.6320(2) 0.52204(16) 0.60750(15) 0.0140(7) Uani 1 1 d . . . . .
O4 O 0.5412(2) 0.49980(17) 0.67708(15) 0.0160(7) Uani 1 1 d . . . . .
O6 O 0.4387(2) 0.44839(16) 0.58043(14) 0.0149(7) Uani 1 1 d . . . . .
O8 O 0.6994(2) 0.43643(17) 0.66973(15) 0.0182(7) Uani 1 1 d . U . . .
O10 O 0.5474(2) 0.45926(15) 0.52512(15) 0.0133(7) Uani 1 1 d . . . . .
Cl3 Cl 0.4848(3) 0.8149(2) 0.45240(17) 0.1296(18) Uani 1 1 d . U . . .
O12 O 0.4934(2) 0.60381(17) 0.61113(15) 0.0170(7) Uani 1 1 d . . . . .
O14 O 0.5967(2) 0.61615(16) 0.52931(15) 0.0157(7) Uani 1 1 d . . . . .
O16 O 0.7256(2) 0.55043(17) 0.72042(16) 0.0197(8) Uani 1 1 d . . . . .
O18 O 0.8210(2) 0.46436(18) 0.60149(15) 0.0188(8) Uani 1 1 d . . . . .
O20 O 0.6444(2) 0.65096(16) 0.65197(15) 0.0179(7) Uani 1 1 d . . . . .
O22 O 0.5425(2) 0.38417(17) 0.67870(17) 0.0194(7) Uani 1 1 d . . . . .
O24 O 0.6995(2) 0.51665(17) 0.50492(16) 0.0186(7) Uani 1 1 d . . . . .
O26 O 0.6141(3) 0.73252(17) 0.56167(17) 0.0206(8) Uani 1 1 d . . . . .
O27 O 0.5690(3) 0.60292(17) 0.73977(16) 0.0208(8) Uani 1 1 d . . . . .
O7 O 0.4346(2) 0.67395(17) 0.51589(15) 0.0187(7) Uani 1 1 d . . . . .
O15 O 0.6034(3) 0.37001(18) 0.58514(16) 0.0227(8) Uani 1 1 d . . . . .
H15 H 0.567239 0.357907 0.546311 0.027 Uiso 1 1 calc R U . . .
O2 O 0.8721(3) 0.4768(2) 0.49890(18) 0.0274(9) Uani 1 1 d . . . . .
O17 O 0.4904(3) 0.72039(17) 0.62663(16) 0.0211(8) Uani 1 1 d . . . . .
O9 O 0.8032(2) 0.56807(18) 0.61670(17) 0.0218(8) Uani 1 1 d . . . . .
O19 O 0.6694(3) 0.51665(19) 0.82392(18) 0.0281(9) Uani 1 1 d . . . . .
O5 O 0.8754(2) 0.4902(2) 0.72034(17) 0.0256(9) Uani 1 1 d . . . . .
O21 O 0.8275(3) 0.4691(2) 0.82238(18) 0.0291(9) Uani 1 1 d . . . . .
O11 O 0.9007(3) 0.5648(2) 0.81556(18) 0.0323(10) Uani 1 1 d . . . . .
O23 O 0.8408(3) 0.5993(2) 0.5130(2) 0.0328(10) Uani 1 1 d . . . . .
O3 O 0.9604(3) 0.5382(2) 0.5970(2) 0.0357(11) Uani 1 1 d . . . . .
O25 O 0.7544(3) 0.6257(2) 0.82163(18) 0.0313(10) Uani 1 1 d . . . . .
O13 O 0.8246(4) 0.5475(2) 0.90532(18) 0.0380(11) Uani 1 1 d . . . . .
C1 C 0.4089(3) 0.4402(2) 0.6794(2) 0.0186(10) Uani 1 1 d . . . . .
C4 C 0.3527(4) 0.6628(3) 0.5917(2) 0.0219(11) Uani 1 1 d . . . . .
C6 C 0.3706(3) 0.4503(2) 0.6116(2) 0.0171(10) Uani 1 1 d . . . . .
H6A H 0.323615 0.420554 0.594389 0.021 Uiso 1 1 calc R U . . .
H6B H 0.340130 0.488555 0.604757 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3297(4) 0.4389(3) 0.7082(2) 0.0234(11) Uani 1 1 d . . . . .
H8A H 0.293306 0.403450 0.694173 0.028 Uiso 1 1 calc R U . . .
H8B H 0.356447 0.435484 0.752494 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4776(3) 0.4867(3) 0.7099(2) 0.0192(10) Uani 1 1 d . . . . .
H10A H 0.444013 0.522326 0.714060 0.023 Uiso 1 1 calc R U . . .
H10B H 0.511668 0.473452 0.750939 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3489(4) 0.6824(3) 0.5280(2) 0.0218(11) Uani 1 1 d . . . . .
H12A H 0.300726 0.660347 0.498293 0.026 Uiso 1 1 calc R U . . .
H12B H 0.332291 0.723894 0.523365 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4056(4) 0.7059(3) 0.6386(3) 0.0232(11) Uani 1 1 d . . . . .
H14A H 0.368539 0.741271 0.637149 0.028 Uiso 1 1 calc R U . . .
H14B H 0.418368 0.688863 0.679474 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6830(4) 0.3323(3) 0.6843(2) 0.0223(11) Uani 1 1 d . . . . .
C18 C 0.3974(4) 0.6029(3) 0.6042(3) 0.0222(11) Uani 1 1 d . . . . .
H18A H 0.387173 0.587061 0.641438 0.027 Uiso 1 1 calc R U . . .
H18B H 0.367238 0.576709 0.570463 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6846(4) 0.6976(3) 0.6917(2) 0.0253(12) Uani 1 1 d . . . . .
H20A H 0.751216 0.698042 0.696829 0.030 Uiso 1 1 calc R U . . .
H20B H 0.675874 0.690052 0.731747 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5454(4) 0.7608(3) 0.6693(3) 0.0251(12) Uani 1 1 d . . . . .
H22A H 0.540399 0.752171 0.710139 0.030 Uiso 1 1 calc R U . . .
H22B H 0.522309 0.800515 0.658377 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4556(4) 0.3816(3) 0.6908(3) 0.0214(11) Uani 1 1 d . . . . .
H24A H 0.464542 0.370102 0.733303 0.026 Uiso 1 1 calc R U . . .
H24B H 0.416361 0.352239 0.664432 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6454(4) 0.7572(3) 0.6700(3) 0.0255(12) Uani 1 1 d . . . . .
C28 C 0.2543(4) 0.6555(3) 0.5967(3) 0.0270(12) Uani 1 1 d . . . . .
H28A H 0.228589 0.619147 0.576043 0.032 Uiso 1 1 calc R U . . .
H28B H 0.258087 0.651133 0.639891 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7390(4) 0.2790(3) 0.7135(3) 0.0302(13) Uani 1 1 d . . . . .
H30A H 0.701314 0.244036 0.699444 0.036 Uiso 1 1 calc R U . . .
H30B H 0.793337 0.276205 0.698581 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2650(4) 0.4902(3) 0.6955(3) 0.0316(14) Uani 1 1 d . . . . .
H32A H 0.243632 0.497352 0.651937 0.047 Uiso 1 1 calc R U . . .
H32B H 0.297076 0.524535 0.716093 0.047 Uiso 1 1 calc R U . . .
H32C H 0.212409 0.481919 0.710400 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5893(4) 0.3295(3) 0.6940(3) 0.0313(14) Uani 1 1 d . . . . .
H34A H 0.552835 0.298456 0.668548 0.038 Uiso 1 1 calc R U . . .
H34B H 0.595630 0.320052 0.736782 0.038 Uiso 1 1 calc R U . . .
C36 C 0.8866(4) 0.4184(3) 0.6123(3) 0.0308(14) Uani 1 1 d . . . . .
H36A H 0.856708 0.383145 0.591111 0.037 Uiso 1 1 calc R U . . .
H36B H 0.907293 0.409779 0.656047 0.037 Uiso 1 1 calc R U . . .
C38 C 0.8366(5) 0.6252(3) 0.6329(3) 0.0353(15) Uani 1 1 d . . . . .
H38A H 0.852455 0.629634 0.677288 0.042 Uiso 1 1 calc R U . . .
H38B H 0.787754 0.653424 0.614368 0.042 Uiso 1 1 calc R U . . .
C40 C 0.6721(4) 0.3296(3) 0.6169(3) 0.0286(13) Uani 1 1 d . . . . .
H40A H 0.731174 0.338895 0.609443 0.034 Uiso 1 1 calc R U . . .
H40B H 0.654252 0.289952 0.601824 0.034 Uiso 1 1 calc R U . . .
C42 C 0.1879(4) 0.7045(3) 0.5705(3) 0.0330(14) Uani 1 1 d . . . . .
H42A H 0.178598 0.706994 0.526851 0.049 Uiso 1 1 calc R U . . .
H42B H 0.213104 0.741116 0.589552 0.049 Uiso 1 1 calc R U . . .
H42C H 0.129153 0.696922 0.578229 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6956(4) 0.8036(3) 0.7166(3) 0.0309(13) Uani 1 1 d . . . . .
H44A H 0.668375 0.841773 0.702541 0.037 Uiso 1 1 calc R U . . .
H44B H 0.683310 0.795295 0.755480 0.037 Uiso 1 1 calc R U . . .
C46 C 0.9427(4) 0.4360(3) 0.5225(3) 0.0306(14) Uani 1 1 d . . . . .
H46A H 0.996757 0.446495 0.509323 0.037 Uiso 1 1 calc R U . . .
H46B H 0.921661 0.397298 0.505716 0.037 Uiso 1 1 calc R U . . .
C48 C 0.7314(4) 0.3882(3) 0.7092(3) 0.0294(13) Uani 1 1 d . U . . .
H48A H 0.721765 0.396331 0.748926 0.035 Uiso 1 1 calc R U . . .
H48B H 0.797980 0.383338 0.715632 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6560(5) 0.7730(3) 0.6084(3) 0.0298(13) Uani 1 1 d . . . . .
H3A H 0.628750 0.811670 0.596663 0.036 Uiso 1 1 calc R U . . .
H3B H 0.722048 0.775671 0.611827 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6622(5) 0.4732(3) 0.8652(3) 0.0379(15) Uani 1 1 d . . . . .
H25A H 0.628661 0.439687 0.842469 0.045 Uiso 1 1 calc R U . . .
H25B H 0.626302 0.488242 0.891286 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8124(5) 0.4284(3) 0.8653(3) 0.0368(15) Uani 1 1 d . . . . .
H13A H 0.872400 0.415423 0.891793 0.044 Uiso 1 1 calc R U . . .
H13B H 0.780523 0.394163 0.843250 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7711(5) 0.2779(3) 0.7814(3) 0.0352(15) Uani 1 1 d . . . . .
H27A H 0.800972 0.240805 0.795145 0.053 Uiso 1 1 calc R U . . .
H27B H 0.718501 0.282714 0.797132 0.053 Uiso 1 1 calc R U . . .
H27C H 0.814674 0.309470 0.796111 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9705(4) 0.4328(4) 0.5907(3) 0.0362(16) Uani 1 1 d . . . . .
C29 C 0.7557(5) 0.4529(3) 0.9048(3) 0.0367(15) Uani 1 1 d . . . . .
C15 C 0.8919(5) 0.6464(3) 0.5439(4) 0.0415(17) Uani 1 1 d . . . . .
H15A H 0.854879 0.682053 0.533435 0.050 Uiso 1 1 calc R U . . .
H15B H 0.947230 0.651281 0.530349 0.050 Uiso 1 1 calc R U . . .
C31 C 1.0155(4) 0.4892(4) 0.6185(3) 0.0429(19) Uani 1 1 d . . . . .
H31A H 1.028688 0.487077 0.662965 0.052 Uiso 1 1 calc R U . . .
H31B H 1.074571 0.493685 0.609358 0.052 Uiso 1 1 calc R U . . .
C2 C 0.9911(5) 0.5905(4) 0.6315(3) 0.0422(18) Uani 1 1 d . . . . .
H2A H 1.049779 0.603179 0.625549 0.051 Uiso 1 1 calc R U . . .
H2B H 1.001843 0.582243 0.674972 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8076(6) 0.5025(3) 0.9425(3) 0.0421(18) Uani 1 1 d . . . . .
H33A H 0.771542 0.517995 0.968360 0.051 Uiso 1 1 calc R U . . .
H33B H 0.866493 0.488040 0.969214 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8864(5) 0.5906(4) 0.9385(3) 0.0433(18) Uani 1 1 d . . . . .
H17A H 0.945078 0.572138 0.960620 0.052 Uiso 1 1 calc R U . . .
H17B H 0.860255 0.608923 0.968408 0.052 Uiso 1 1 calc R U . . .
C35 C 0.9035(5) 0.6365(4) 0.8958(3) 0.0435(18) Uani 1 1 d . U . . .
C9 C 0.8148(5) 0.6648(3) 0.8612(3) 0.0409(17) Uani 1 1 d . . . . .
H9A H 0.784369 0.680601 0.890135 0.049 Uiso 1 1 calc R U . . .
H9B H 0.828063 0.697445 0.837400 0.049 Uiso 1 1 calc R U . . .
C37 C 0.9210(5) 0.6386(3) 0.6123(3) 0.0407(17) Uani 1 1 d . . . . .
C19 C 0.9510(5) 0.6105(4) 0.8515(3) 0.0428(18) Uani 1 1 d . . . . .
H19A H 0.960798 0.641453 0.824484 0.051 Uiso 1 1 calc R U . . .
H19B H 1.011865 0.595611 0.874729 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9617(6) 0.6982(4) 0.6409(4) 0.057(2) Uani 1 1 d . . . . .
H39A H 1.007953 0.710851 0.621197 0.069 Uiso 1 1 calc R U . . .
H39B H 0.911871 0.727207 0.631076 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7983(5) 0.8079(4) 0.7281(4) 0.0472(19) Uani 1 1 d . . . . .
H5A H 0.811768 0.816730 0.690150 0.071 Uiso 1 1 calc R U . . .
H5B H 0.826816 0.770977 0.744051 0.071 Uiso 1 1 calc R U . . .
H5C H 0.822557 0.838674 0.757443 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7434(7) 0.4063(4) 0.9487(3) 0.056(2) Uani 1 1 d . . . . .
H41A H 0.805048 0.392181 0.971363 0.068 Uiso 1 1 calc R U . . .
H41B H 0.717084 0.425085 0.978284 0.068 Uiso 1 1 calc R U . . .
C21 C 1.0468(6) 0.3890(4) 0.6128(4) 0.053(2) Uani 1 1 d . . . . .
H21A H 1.092364 0.394927 0.590504 0.064 Uiso 1 1 calc R U . . .
H21B H 1.077790 0.396452 0.656085 0.064 Uiso 1 1 calc R U . . .
C43 C 1.0047(7) 0.6989(5) 0.7069(5) 0.066(3) Uani 1 1 d . . . . .
H43A H 1.057325 0.672607 0.717338 0.100 Uiso 1 1 calc R U . . .
H43B H 0.960085 0.686331 0.727369 0.100 Uiso 1 1 calc R U . . .
H43C H 1.025292 0.738229 0.719912 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6872(9) 0.3558(4) 0.9247(4) 0.068(3) Uani 1 1 d . . . . .
H11A H 0.706902 0.339012 0.891668 0.102 Uiso 1 1 calc R U . . .
H11B H 0.622906 0.367462 0.909616 0.102 Uiso 1 1 calc R U . . .
H11C H 0.694126 0.326995 0.956830 0.102 Uiso 1 1 calc R U . . .
C45 C 0.9671(8) 0.6831(5) 0.9326(4) 0.070(3) Uani 1 1 d D U . . .
H45A H 1.029732 0.666751 0.944398 0.084 Uiso 0.5 1 calc R U P A 1
H45B H 0.967109 0.715593 0.904716 0.084 Uiso 0.5 1 calc R U P A 1
H45C H 1.000701 0.700947 0.906445 0.084 Uiso 0.5 1 calc R U P B 2
H45D H 0.928601 0.713704 0.942694 0.084 Uiso 0.5 1 calc R U P B 2
C23 C 1.0179(6) 0.3301(5) 0.6062(5) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.979693 0.323449 0.564664 0.099 Uiso 1 1 calc R U . . .
H23B H 0.982519 0.321548 0.634301 0.099 Uiso 1 1 calc R U . . .
H23C H 1.071658 0.304785 0.614900 0.099 Uiso 1 1 calc R U . . .
C49 C 0.9528(13) 0.7083(9) 0.9871(6) 0.059(5) Uani 0.5 1 d D . P C 1
H49A H 0.892979 0.727334 0.976809 0.089 Uiso 0.5 1 calc R U P C 1
H49B H 1.000967 0.736716 1.004185 0.089 Uiso 0.5 1 calc R U P C 1
H49C H 0.954991 0.677626 1.016693 0.089 Uiso 0.5 1 calc R U P C 1
C49A C 1.0337(13) 0.6650(10) 0.9882(7) 0.075(7) Uani 0.5 1 d D . P C 2
H49D H 1.001915 0.652509 1.017234 0.112 Uiso 0.5 1 calc R U P C 2
H49E H 1.074352 0.697470 1.005205 0.112 Uiso 0.5 1 calc R U P C 2
H49F H 1.069940 0.632815 0.979801 0.112 Uiso 0.5 1 calc R U P C 2
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 Cl6 93.31(7) . . ?
O27 Sn1 Cl1 92.10(12) . . ?
O27 Sn1 Cl6 86.93(11) . . ?
Cl4 Sn3 Cl7 92.88(7) . . ?
Cl2 Sn3 Cl4 99.04(8) . . ?
Cl2 Sn3 Cl7 92.31(7) . . ?
O5 Sn3 Cl4 91.11(13) . . ?
O5 Sn3 Cl7 173.03(12) . . ?
O5 Sn3 Cl2 92.71(12) . . ?
O5 Sn3 O21 81.61(16) . . ?
O5 Sn3 O11 82.25(16) . . ?
O21 Sn3 Cl4 95.46(14) . . ?
O21 Sn3 Cl7 92.32(12) . . ?
O21 Sn3 Cl2 164.53(14) . . ?
O21 Sn3 O11 73.08(18) . . ?
O11 Sn3 Cl4 167.43(12) . . ?
O11 Sn3 Cl7 92.74(12) . . ?
O11 Sn3 Cl2 91.96(14) . . ?
Cl5 Sn2 Cl3 93.11(19) . . ?
O26 Sn2 Cl5 89.17(11) . . ?
O26 Sn2 Cl3 89.42(13) . . ?
O1 Ti1 Ti4 149.30(10) . 3_666 ?
O6 Ti1 Ti4 35.68(9) 3_666 3_666 ?
O6 Ti1 O1 174.97(14) 3_666 . ?
O10 Ti1 Ti4 34.63(9) 3_666 3_666 ?
O10 Ti1 Ti4 90.62(10) . 3_666 ?
O10 Ti1 O1 114.75(14) 3_666 . ?
O10 Ti1 O1 74.06(14) . . ?
O10 Ti1 O6 108.83(14) . 3_666 ?
O10 Ti1 O6 70.18(13) 3_666 3_666 ?
O10 Ti1 O10 76.10(16) . 3_666 ?
O14 Ti1 Ti4 93.62(11) . 3_666 ?
O14 Ti1 O1 87.88(15) . . ?
O14 Ti1 O6 91.08(15) . 3_666 ?
O14 Ti1 O10 91.06(15) . 3_666 ?
O14 Ti1 O10 150.34(15) . . ?
O24 Ti1 Ti4 115.21(12) . 3_666 ?
O24 Ti1 O1 93.66(15) . . ?
O24 Ti1 O6 81.88(15) . 3_666 ?
O24 Ti1 O10 147.63(16) . 3_666 ?
O24 Ti1 O10 98.74(17) . . ?
O24 Ti1 O14 105.86(17) . . ?
O1 Ti4 O4 76.97(15) . . ?
O1 Ti4 O6 117.68(15) . . ?
O1 Ti4 O8 78.14(15) . . ?
O1 Ti4 O10 78.86(14) . . ?
O1 Ti4 O22 143.23(14) . . ?
O1 Ti4 O15 127.73(16) . . ?
O4 Ti4 O22 75.21(14) . . ?
O4 Ti4 O15 147.72(16) . . ?
O6 Ti4 O4 81.24(14) . . ?
O6 Ti4 O8 158.62(15) . . ?
O6 Ti4 O22 81.14(14) . . ?
O6 Ti4 O15 99.91(16) . . ?
O8 Ti4 O4 89.23(15) . . ?
O8 Ti4 O22 77.92(14) . . ?
O8 Ti4 O15 78.16(15) . . ?
O10 Ti4 O4 133.12(15) . . ?
O10 Ti4 O6 75.41(14) . . ?
O10 Ti4 O8 123.93(15) . . ?
O10 Ti4 O22 137.90(15) . . ?
O10 Ti4 O15 77.05(15) . . ?
O15 Ti4 O22 73.14(15) . . ?
O4 Ti6 O1 70.96(14) . . ?
O4 Ti6 O12 90.34(15) . . ?
O4 Ti6 O20 160.85(14) . . ?
O12 Ti6 O1 83.91(14) . . ?
O12 Ti6 O20 75.69(15) . . ?
O16 Ti6 O1 77.94(14) . . ?
O16 Ti6 O4 96.32(16) . . ?
O16 Ti6 O12 157.37(15) . . ?
O16 Ti6 O20 92.17(16) . . ?
O20 Ti6 O1 94.22(14) . . ?
O27 Ti6 O1 167.12(17) . . ?
O27 Ti6 O4 96.75(17) . . ?
O27 Ti6 O12 100.42(17) . . ?
O27 Ti6 O16 100.24(17) . . ?
O27 Ti6 O20 98.60(18) . . ?
O8 Ti7 O1 71.80(14) . . ?
O8 Ti7 O16 92.25(16) . . ?
O8 Ti7 O18 90.42(16) . . ?
O16 Ti7 O1 78.04(14) . . ?
O16 Ti7 O18 174.33(16) . . ?
O18 Ti7 O1 98.08(13) . . ?
O9 Ti7 O1 82.43(15) . . ?
O9 Ti7 O8 149.03(15) . . ?
O9 Ti7 O16 99.05(17) . . ?
O9 Ti7 O18 76.21(17) . . ?
O5 Ti7 O1 167.91(17) . . ?
O5 Ti7 O8 101.84(19) . . ?
O5 Ti7 O16 92.20(17) . . ?
O5 Ti7 O18 92.15(17) . . ?
O5 Ti7 O9 106.39(19) . . ?
O12 Ti2 O20 76.69(15) . . ?
O12 Ti2 O17 80.77(15) . . ?
O14 Ti2 O12 96.95(16) . . ?
O14 Ti2 O20 97.81(16) . . ?
O14 Ti2 O26 98.71(17) . . ?
O14 Ti2 O7 97.91(16) . . ?
O14 Ti2 O17 177.66(16) . . ?
O20 Ti2 O17 82.22(15) . . ?
O26 Ti2 O12 160.33(16) . . ?
O26 Ti2 O20 89.42(16) . . ?
O26 Ti2 O17 83.63(16) . . ?
O7 Ti2 O12 87.02(16) . . ?
O7 Ti2 O20 158.57(16) . . ?
O7 Ti2 O26 102.47(17) . . ?
O7 Ti2 O17 81.49(15) . . ?
O18 Ti5 O9 73.12(16) . . ?
O18 Ti5 O3 82.16(18) . . ?
O24 Ti5 O18 90.47(16) . . ?
O24 Ti5 O2 101.93(18) . . ?
O24 Ti5 O9 94.43(16) . . ?
O24 Ti5 O23 102.41(19) . . ?
O24 Ti5 O3 170.48(18) . . ?
O2 Ti5 O18 89.59(18) . . ?
O2 Ti5 O9 156.31(18) . . ?
O2 Ti5 O23 105.0(2) . . ?
O2 Ti5 O3 84.12(18) . . ?
O9 Ti5 O3 77.70(16) . . ?
O23 Ti5 O18 157.84(18) . . ?
O23 Ti5 O9 87.81(18) . . ?
O23 Ti5 O3 82.8(2) . . ?
O16 Ti3 O21 100.70(17) . . ?
O16 Ti3 O11 96.99(16) . . ?
O16 Ti3 O13 176.00(19) . . ?
O19 Ti3 O16 100.69(17) . . ?
O19 Ti3 O21 86.3(2) . . ?
O19 Ti3 O11 156.8(2) . . ?
O19 Ti3 O13 82.52(19) . . ?
O21 Ti3 O13 77.02(18) . . ?
O11 Ti3 O21 75.7(2) . . ?
O11 Ti3 O13 79.30(18) . . ?
O25 Ti3 O16 99.62(18) . . ?
O25 Ti3 O19 103.0(2) . . ?
O25 Ti3 O21 155.62(19) . . ?
O25 Ti3 O11 88.6(2) . . ?
O25 Ti3 O13 81.87(19) . . ?
Ti1 O1 Ti6 127.89(17) . . ?
Ti1 O1 Ti7 125.64(16) . . ?
Ti4 O1 Ti1 100.60(15) . . ?
Ti4 O1 Ti6 103.42(15) . . ?
Ti4 O1 Ti7 102.40(15) . . ?
Ti7 O1 Ti6 93.03(12) . . ?
Ti6 O4 Ti4 108.64(16) . . ?
C10 O4 Ti4 127.7(3) . . ?
C10 O4 Ti6 123.1(3) . . ?
Ti4 O6 Ti1 105.34(15) . 3_666 ?
C6 O6 Ti1 123.0(3) . 3_666 ?
C6 O6 Ti4 130.1(3) . . ?
Ti7 O8 Ti4 107.23(17) . . ?
C48 O8 Ti4 128.7(3) . . ?
C48 O8 Ti7 124.0(3) . . ?
Ti1 O10 Ti1 103.90(16) . 3_666 ?
Ti1 O10 Ti4 105.66(16) . . ?
Ti4 O10 Ti1 108.79(16) . 3_666 ?
Ti2 O12 Ti6 102.35(16) . . ?
C18 O12 Ti6 130.6(3) . . ?
C18 O12 Ti2 122.3(3) . . ?
Ti2 O14 Ti1 136.2(2) . . ?
Ti6 O16 Ti7 110.81(17) . . ?
Ti3 O16 Ti6 118.98(19) . . ?
Ti3 O16 Ti7 127.0(2) . . ?
Ti7 O18 Ti5 103.86(18) . . ?
C36 O18 Ti7 126.0(3) . . ?
C36 O18 Ti5 120.8(3) . . ?
Ti2 O20 Ti6 101.60(16) . . ?
C20 O20 Ti6 124.0(3) . . ?
C20 O20 Ti2 122.6(3) . . ?
C24 O22 Ti4 122.0(3) . . ?
C24 O22 C34 109.6(4) . . ?
C34 O22 Ti4 124.4(3) . . ?
Ti1 O24 Ti5 141.0(2) . . ?
Ti2 O26 Sn2 111.26(17) . . ?
C3 O26 Sn2 123.3(3) . . ?
C3 O26 Ti2 125.4(3) . . ?
Ti6 O27 Sn1 163.9(2) . . ?
C12 O7 Ti2 127.8(3) . . ?
Ti4 O15 H15 115.4 . . ?
C40 O15 Ti4 129.1(3) . . ?
C40 O15 H15 115.4 . . ?
C46 O2 Ti5 128.0(4) . . ?
C14 O17 Ti2 121.5(3) . . ?
C22 O17 Ti2 121.4(3) . . ?
C22 O17 C14 113.4(4) . . ?
Ti7 O9 Ti5 104.13(19) . . ?
C38 O9 Ti7 131.7(4) . . ?
C38 O9 Ti5 120.9(3) . . ?
C25 O19 Ti3 132.5(4) . . ?
Ti7 O5 Sn3 154.7(2) . . ?
Ti3 O21 Sn3 103.3(2) . . ?
C13 O21 Sn3 123.3(4) . . ?
C13 O21 Ti3 124.1(4) . . ?
Ti3 O11 Sn3 104.4(2) . . ?
C19 O11 Sn3 123.9(4) . . ?
C19 O11 Ti3 123.0(4) . . ?
C15 O23 Ti5 130.2(4) . . ?
C31 O3 Ti5 120.1(4) . . ?
C31 O3 C2 114.2(5) . . ?
C2 O3 Ti5 122.1(4) . . ?
C9 O25 Ti3 130.7(5) . . ?
C33 O13 Ti3 123.9(4) . . ?
C33 O13 C17 113.1(5) . . ?
C17 O13 Ti3 122.9(4) . . ?
C6 C1 C8 109.5(4) . . ?
C6 C1 C10 112.0(4) . . ?
C10 C1 C8 109.5(4) . . ?
C24 C1 C6 109.7(4) . . ?
C24 C1 C8 107.2(4) . . ?
C24 C1 C10 108.8(4) . . ?
C12 C4 C18 109.9(5) . . ?
C12 C4 C28 109.8(4) . . ?
C14 C4 C12 110.9(5) . . ?
C14 C4 C18 110.0(4) . . ?
C14 C4 C28 110.1(5) . . ?
C18 C4 C28 106.1(5) . . ?
O6 C6 C1 113.4(4) . . ?
O6 C6 H6A 108.9 . . ?
O6 C6 H6B 108.9 . . ?
C1 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C1 C8 H8A 108.1 . . ?
C1 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C32 C8 C1 116.7(5) . . ?
C32 C8 H8A 108.1 . . ?
C32 C8 H8B 108.1 . . ?
O4 C10 C1 112.7(4) . . ?
O4 C10 H10A 109.0 . . ?
O4 C10 H10B 109.0 . . ?
C1 C10 H10A 109.0 . . ?
C1 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O7 C12 C4 111.6(4) . . ?
O7 C12 H12A 109.3 . . ?
O7 C12 H12B 109.3 . . ?
C4 C12 H12A 109.3 . . ?
C4 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
O17 C14 C4 109.6(4) . . ?
O17 C14 H14A 109.7 . . ?
O17 C14 H14B 109.7 . . ?
C4 C14 H14A 109.7 . . ?
C4 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C34 C16 C30 109.2(5) . . ?
C34 C16 C40 108.9(5) . . ?
C34 C16 C48 111.0(5) . . ?
C40 C16 C30 107.3(5) . . ?
C48 C16 C30 111.6(5) . . ?
C48 C16 C40 108.7(5) . . ?
O12 C18 C4 113.3(5) . . ?
O12 C18 H18A 108.9 . . ?
O12 C18 H18B 108.9 . . ?
C4 C18 H18A 108.9 . . ?
C4 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O20 C20 H20A 108.6 . . ?
O20 C20 H20B 108.6 . . ?
O20 C20 C26 114.5(4) . . ?
H20A C20 H20B 107.6 . . ?
C26 C20 H20A 108.6 . . ?
C26 C20 H20B 108.6 . . ?
O17 C22 H22A 109.5 . . ?
O17 C22 H22B 109.5 . . ?
O17 C22 C26 110.8(4) . . ?
H22A C22 H22B 108.1 . . ?
C26 C22 H22A 109.5 . . ?
C26 C22 H22B 109.5 . . ?
O22 C24 C1 110.2(4) . . ?
O22 C24 H24A 109.6 . . ?
O22 C24 H24B 109.6 . . ?
C1 C24 H24A 109.6 . . ?
C1 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C20 C26 C44 109.1(5) . . ?
C22 C26 C20 110.3(5) . . ?
C22 C26 C44 105.0(5) . . ?
C3 C26 C20 112.7(5) . . ?
C3 C26 C22 110.8(5) . . ?
C3 C26 C44 108.6(5) . . ?
C4 C28 H28A 108.3 . . ?
C4 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C42 C28 C4 116.0(5) . . ?
C42 C28 H28A 108.3 . . ?
C42 C28 H28B 108.3 . . ?
C16 C30 H30A 108.2 . . ?
C16 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C27 C30 C16 116.2(5) . . ?
C27 C30 H30A 108.2 . . ?
C27 C30 H30B 108.2 . . ?
C8 C32 H32A 109.5 . . ?
C8 C32 H32B 109.5 . . ?
C8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O22 C34 C16 110.3(5) . . ?
O22 C34 H34A 109.6 . . ?
O22 C34 H34B 109.6 . . ?
C16 C34 H34A 109.6 . . ?
C16 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O18 C36 H36A 109.0 . . ?
O18 C36 H36B 109.0 . . ?
O18 C36 C7 112.8(6) . . ?
H36A C36 H36B 107.8 . . ?
C7 C36 H36A 109.0 . . ?
C7 C36 H36B 109.0 . . ?
O9 C38 H38A 109.2 . . ?
O9 C38 H38B 109.2 . . ?
O9 C38 C37 112.0(5) . . ?
H38A C38 H38B 107.9 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
O15 C40 C16 110.1(5) . . ?
O15 C40 H40A 109.6 . . ?
O15 C40 H40B 109.6 . . ?
C16 C40 H40A 109.6 . . ?
C16 C40 H40B 109.6 . . ?
H40A C40 H40B 108.2 . . ?
C28 C42 H42A 109.5 . . ?
C28 C42 H42B 109.5 . . ?
C28 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C44 H44A 108.2 . . ?
C26 C44 H44B 108.2 . . ?
H44A C44 H44B 107.4 . . ?
C5 C44 C26 116.3(5) . . ?
C5 C44 H44A 108.2 . . ?
C5 C44 H44B 108.2 . . ?
O2 C46 H46A 109.1 . . ?
O2 C46 H46B 109.1 . . ?
O2 C46 C7 112.6(5) . . ?
H46A C46 H46B 107.8 . . ?
C7 C46 H46A 109.1 . . ?
C7 C46 H46B 109.1 . . ?
O8 C48 C16 112.4(5) . . ?
O8 C48 H48A 109.1 . . ?
O8 C48 H48B 109.1 . . ?
C16 C48 H48A 109.1 . . ?
C16 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
O26 C3 C26 113.8(5) . . ?
O26 C3 H3A 108.8 . . ?
O26 C3 H3B 108.8 . . ?
C26 C3 H3A 108.8 . . ?
C26 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O19 C25 H25A 109.1 . . ?
O19 C25 H25B 109.1 . . ?
O19 C25 C29 112.3(6) . . ?
H25A C25 H25B 107.9 . . ?
C29 C25 H25A 109.1 . . ?
C29 C25 H25B 109.1 . . ?
O21 C13 H13A 108.8 . . ?
O21 C13 H13B 108.8 . . ?
O21 C13 C29 113.6(6) . . ?
H13A C13 H13B 107.7 . . ?
C29 C13 H13A 108.8 . . ?
C29 C13 H13B 108.8 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C46 C7 C36 109.9(5) . . ?
C46 C7 C31 110.8(7) . . ?
C46 C7 C21 109.8(6) . . ?
C31 C7 C36 111.4(5) . . ?
C21 C7 C36 112.0(7) . . ?
C21 C7 C31 102.8(6) . . ?
C25 C29 C13 110.2(5) . . ?
C25 C29 C41 109.9(7) . . ?
C33 C29 C25 110.8(6) . . ?
C33 C29 C13 109.3(6) . . ?
C33 C29 C41 107.1(6) . . ?
C41 C29 C13 109.5(7) . . ?
O23 C15 H15A 109.0 . . ?
O23 C15 H15B 109.0 . . ?
O23 C15 C37 112.8(6) . . ?
H15A C15 H15B 107.8 . . ?
C37 C15 H15A 109.0 . . ?
C37 C15 H15B 109.0 . . ?
O3 C31 C7 112.7(5) . . ?
O3 C31 H31A 109.0 . . ?
O3 C31 H31B 109.0 . . ?
C7 C31 H31A 109.0 . . ?
C7 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
O3 C2 H2A 109.4 . . ?
O3 C2 H2B 109.4 . . ?
O3 C2 C37 111.2(5) . . ?
H2A C2 H2B 108.0 . . ?
C37 C2 H2A 109.4 . . ?
C37 C2 H2B 109.4 . . ?
O13 C33 C29 111.1(5) . . ?
O13 C33 H33A 109.4 . . ?
O13 C33 H33B 109.4 . . ?
C29 C33 H33A 109.4 . . ?
C29 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
O13 C17 H17A 109.6 . . ?
O13 C17 H17B 109.6 . . ?
O13 C17 C35 110.3(5) . . ?
H17A C17 H17B 108.1 . . ?
C35 C17 H17A 109.6 . . ?
C35 C17 H17B 109.6 . . ?
C17 C35 C19 111.2(7) . . ?
C17 C35 C45 109.2(6) . . ?
C9 C35 C17 110.4(7) . . ?
C9 C35 C19 109.9(6) . . ?
C9 C35 C45 108.5(8) . . ?
C45 C35 C19 107.5(7) . . ?
O25 C9 C35 112.5(6) . . ?
O25 C9 H9A 109.1 . . ?
O25 C9 H9B 109.1 . . ?
C35 C9 H9A 109.1 . . ?
C35 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C38 C37 C39 108.1(6) . . ?
C15 C37 C38 109.3(6) . . ?
C15 C37 C39 107.1(7) . . ?
C2 C37 C38 110.3(6) . . ?
C2 C37 C15 110.9(6) . . ?
C2 C37 C39 111.0(6) . . ?
O11 C19 C35 113.6(6) . . ?
O11 C19 H19A 108.8 . . ?
O11 C19 H19B 108.8 . . ?
C35 C19 H19A 108.8 . . ?
C35 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C37 C39 H39A 108.2 . . ?
C37 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
C43 C39 C37 116.5(8) . . ?
C43 C39 H39A 108.2 . . ?
C43 C39 H39B 108.2 . . ?
C44 C5 H5A 109.5 . . ?
C44 C5 H5B 109.5 . . ?
C44 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C29 C41 H41A 107.6 . . ?
C29 C41 H41B 107.6 . . ?
H41A C41 H41B 107.0 . . ?
C11 C41 C29 118.9(7) . . ?
C11 C41 H41A 107.6 . . ?
C11 C41 H41B 107.6 . . ?
C7 C21 H21A 108.6 . . ?
C7 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C23 C21 C7 114.8(8) . . ?
C23 C21 H21A 108.6 . . ?
C23 C21 H21B 108.6 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C11 H11A 109.5 . . ?
C41 C11 H11B 109.5 . . ?
C41 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C35 C45 H45A 106.8 . . ?
C35 C45 H45B 106.8 . . ?
C35 C45 H45C 108.0 . . ?
C35 C45 H45D 108.0 . . ?
H45A C45 H45B 106.7 . . ?
H45C C45 H45D 107.2 . . ?
C49 C45 C35 122.0(10) . . ?
C49 C45 H45A 106.8 . . ?
C49 C45 H45B 106.8 . . ?
C49A C45 C35 117.3(11) . . ?
C49A C45 H45C 108.0 . . ?
C49A C45 H45D 108.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C49A H49D 109.5 . . ?
C45 C49A H49E 109.5 . . ?
C45 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl1 2.5079(19) . ?
Sn1 Cl6 2.5174(18) . ?
Sn1 O27 2.142(4) . ?
Sn3 Cl4 2.379(2) . ?
Sn3 Cl7 2.3945(16) . ?
Sn3 Cl2 2.3768(19) . ?
Sn3 O5 2.052(4) . ?
Sn3 O21 2.098(4) . ?
Sn3 O11 2.109(5) . ?
Sn2 Cl5 2.415(3) . ?
Sn2 Cl3 2.439(3) . ?
Sn2 O26 2.277(4) . ?
Ti1 Ti4 3.2383(11) 3_666 ?
Ti1 O1 2.113(3) . ?
Ti1 O6 2.112(3) 3_666 ?
Ti1 O10 1.940(4) . ?
Ti1 O10 2.038(3) 3_666 ?
Ti1 O14 1.887(4) . ?
Ti1 O24 1.786(4) . ?
Ti4 O1 1.906(4) . ?
Ti4 O4 2.054(4) . ?
Ti4 O6 1.959(3) . ?
Ti4 O8 2.037(3) . ?
Ti4 O10 1.944(3) . ?
Ti4 O22 2.314(4) . ?
Ti4 O15 2.059(4) . ?
Ti6 O1 2.256(4) . ?
Ti6 O4 1.976(4) . ?
Ti6 O12 2.011(4) . ?
Ti6 O16 1.976(4) . ?
Ti6 O20 2.025(4) . ?
Ti6 O27 1.707(4) . ?
Ti7 O1 2.241(3) . ?
Ti7 O8 1.986(4) . ?
Ti7 O16 1.988(4) . ?
Ti7 O18 2.016(4) . ?
Ti7 O9 1.953(4) . ?
Ti7 O5 1.721(4) . ?
Ti2 O12 1.992(4) . ?
Ti2 O14 1.756(4) . ?
Ti2 O20 1.999(4) . ?
Ti2 O26 1.911(4) . ?
Ti2 O7 1.888(4) . ?
Ti2 O17 2.200(4) . ?
Ti5 O18 2.029(4) . ?
Ti5 O24 1.818(4) . ?
Ti5 O2 1.829(4) . ?
Ti5 O9 2.083(4) . ?
Ti5 O23 1.834(5) . ?
Ti5 O3 2.161(4) . ?
Ti3 O16 1.915(4) . ?
Ti3 O19 1.822(5) . ?
Ti3 O21 2.062(5) . ?
Ti3 O11 2.019(4) . ?
Ti3 O25 1.812(5) . ?
Ti3 O13 2.191(4) . ?
O4 C10 1.429(6) . ?
O6 C6 1.429(6) . ?
O8 C48 1.436(7) . ?
O12 C18 1.427(6) . ?
O18 C36 1.433(7) . ?
O20 C20 1.433(6) . ?
O22 C24 1.436(6) . ?
O22 C34 1.445(7) . ?
O26 C3 1.433(7) . ?
O7 C12 1.431(6) . ?
O15 H15 0.9500 . ?
O15 C40 1.437(6) . ?
O2 C46 1.418(8) . ?
O17 C14 1.441(7) . ?
O17 C22 1.439(7) . ?
O9 C38 1.427(7) . ?
O19 C25 1.412(8) . ?
O21 C13 1.434(8) . ?
O11 C19 1.422(8) . ?
O23 C15 1.407(9) . ?
O3 C31 1.413(10) . ?
O3 C2 1.449(9) . ?
O25 C9 1.418(7) . ?
O13 C33 1.422(9) . ?
O13 C17 1.432(8) . ?
C1 C6 1.524(7) . ?
C1 C8 1.542(7) . ?
C1 C10 1.524(8) . ?
C1 C24 1.517(8) . ?
C4 C12 1.527(7) . ?
C4 C14 1.521(8) . ?
C4 C18 1.532(8) . ?
C4 C28 1.549(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C32 1.518(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C30 1.541(8) . ?
C16 C34 1.514(8) . ?
C16 C40 1.523(8) . ?
C16 C48 1.516(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C26 1.528(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C26 1.526(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C44 1.555(8) . ?
C26 C3 1.525(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C42 1.524(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C27 1.503(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C7 1.541(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.529(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C5 1.516(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C7 1.514(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C29 1.529(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C29 1.539(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 C31 1.525(11) . ?
C7 C21 1.517(9) . ?
C29 C33 1.517(10) . ?
C29 C41 1.531(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C37 1.524(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C37 1.519(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C35 1.525(11) . ?
C35 C9 1.508(12) . ?
C35 C19 1.540(11) . ?
C35 C45 1.533(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C37 C39 1.576(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C43 1.477(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C11 1.459(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C23 1.425(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C49 1.460(12) . ?
C45 C49A 1.451(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn3 O21 C13 C29 133.9(5) . . . . ?
Sn3 O11 C19 C35 -127.2(6) . . . . ?
Sn2 O26 C3 C26 176.0(4) . . . . ?
Ti1 O6 C6 C1 -177.5(3) 3_666 . . . ?
Ti4 Ti1 O14 Ti2 95.9(3) 3_666 . . . ?
Ti4 Ti1 O24 Ti5 147.5(3) 3_666 . . . ?
Ti4 O4 C10 C1 -18.6(6) . . . . ?
Ti4 O6 C6 C1 -13.8(7) . . . . ?
Ti4 O8 C48 C16 30.9(7) . . . . ?
Ti4 O22 C24 C1 -25.9(6) . . . . ?
Ti4 O22 C34 C16 25.0(7) . . . . ?
Ti4 O15 C40 C16 35.0(7) . . . . ?
Ti6 O4 C10 C1 151.4(3) . . . . ?
Ti6 O12 C18 C4 123.9(4) . . . . ?
Ti6 O20 C20 C26 -131.9(4) . . . . ?
Ti7 O8 C48 C16 -151.0(4) . . . . ?
Ti7 O18 C36 C7 -122.3(5) . . . . ?
Ti7 O9 C38 C37 127.2(5) . . . . ?
Ti2 O12 C18 C4 -27.0(6) . . . . ?
Ti2 O20 C20 C26 4.0(7) . . . . ?
Ti2 O26 C3 C26 -0.8(8) . . . . ?
Ti2 O7 C12 C4 -19.1(7) . . . . ?
Ti2 O17 C14 C4 -20.9(6) . . . . ?
Ti2 O17 C22 C26 -0.2(6) . . . . ?
Ti5 O18 C36 C7 18.8(7) . . . . ?
Ti5 O2 C46 C7 5.4(8) . . . . ?
Ti5 O9 C38 C37 -29.0(8) . . . . ?
Ti5 O23 C15 C37 -11.5(9) . . . . ?
Ti5 O3 C31 C7 7.9(8) . . . . ?
Ti5 O3 C2 C37 -12.1(7) . . . . ?
Ti3 O19 C25 C29 3.7(9) . . . . ?
Ti3 O21 C13 C29 -7.0(8) . . . . ?
Ti3 O11 C19 C35 15.4(9) . . . . ?
Ti3 O25 C9 C35 0.0(9) . . . . ?
Ti3 O13 C33 C29 7.5(9) . . . . ?
Ti3 O13 C17 C35 0.9(9) . . . . ?
O1 Ti1 O14 Ti2 -53.4(3) . . . . ?
O1 Ti1 O24 Ti5 -43.2(4) . . . . ?
O1 Ti6 O27 Sn1 41.5(14) . . . . ?
O1 Ti7 O5 Sn3 -15.8(15) . . . . ?
O4 Ti6 O27 Sn1 58.6(9) . . . . ?
O6 Ti1 O14 Ti2 131.5(3) 3_666 . . . ?
O6 Ti1 O24 Ti5 134.5(4) 3_666 . . . ?
O8 Ti7 O5 Sn3 -72.7(7) . . . . ?
O10 Ti1 O14 Ti2 -1.7(5) . . . . ?
O10 Ti1 O14 Ti2 61.3(3) 3_666 . . . ?
O10 Ti1 O24 Ti5 164.6(3) 3_666 . . . ?
O10 Ti1 O24 Ti5 -117.6(4) . . . . ?
O12 Ti6 O27 Sn1 150.2(8) . . . . ?
O12 Ti2 O14 Ti1 5.9(3) . . . . ?
O12 Ti2 O7 C12 49.4(4) . . . . ?
O14 Ti1 O24 Ti5 45.6(4) . . . . ?
O14 Ti2 O7 C12 146.1(4) . . . . ?
O16 Ti6 O27 Sn1 -39.1(9) . . . . ?
O16 Ti7 O5 Sn3 20.1(7) . . . . ?
O16 Ti3 O19 C25 135.8(6) . . . . ?
O16 Ti3 O25 C9 -133.6(6) . . . . ?
O18 Ti7 O5 Sn3 -163.6(6) . . . . ?
O18 Ti5 O24 Ti1 81.7(4) . . . . ?
O18 Ti5 O2 C46 -41.8(5) . . . . ?
O18 Ti5 O23 C15 12.3(9) . . . . ?
O18 C36 C7 C46 -68.4(7) . . . . ?
O18 C36 C7 C31 54.7(7) . . . . ?
O18 C36 C7 C21 169.2(6) . . . . ?
O20 Ti6 O27 Sn1 -132.9(8) . . . . ?
O20 Ti2 O14 Ti1 83.4(3) . . . . ?
O20 Ti2 O7 C12 9.2(7) . . . . ?
O20 C20 C26 C22 65.7(6) . . . . ?
O20 C20 C26 C44 -179.4(5) . . . . ?
O20 C20 C26 C3 -58.7(7) . . . . ?
O24 Ti1 O14 Ti2 -146.6(3) . . . . ?
O24 Ti5 O2 C46 -132.2(5) . . . . ?
O24 Ti5 O23 C15 136.6(5) . . . . ?
O26 Ti2 O14 Ti1 174.0(3) . . . . ?
O26 Ti2 O7 C12 -113.1(4) . . . . ?
O7 Ti2 O14 Ti1 -82.0(3) . . . . ?
O2 Ti5 O24 Ti1 171.4(4) . . . . ?
O2 Ti5 O23 C15 -117.3(6) . . . . ?
O2 C46 C7 C36 57.0(8) . . . . ?
O2 C46 C7 C31 -66.5(7) . . . . ?
O2 C46 C7 C21 -179.3(6) . . . . ?
O17 Ti2 O7 C12 -31.7(4) . . . . ?
O17 C22 C26 C20 -63.7(6) . . . . ?
O17 C22 C26 C44 178.9(5) . . . . ?
O17 C22 C26 C3 61.8(6) . . . . ?
O9 Ti7 O5 Sn3 120.2(6) . . . . ?
O9 Ti5 O24 Ti1 8.6(4) . . . . ?
O9 Ti5 O2 C46 0.5(8) . . . . ?
O9 Ti5 O23 C15 42.5(6) . . . . ?
O9 C38 C37 C15 72.6(8) . . . . ?
O9 C38 C37 C2 -49.6(8) . . . . ?
O9 C38 C37 C39 -171.2(7) . . . . ?
O19 Ti3 O25 C9 122.9(6) . . . . ?
O19 C25 C29 C13 -59.7(8) . . . . ?
O19 C25 C29 C33 61.4(8) . . . . ?
O19 C25 C29 C41 179.6(6) . . . . ?
O21 Ti3 O19 C25 35.5(6) . . . . ?
O21 Ti3 O25 C9 12.5(9) . . . . ?
O21 C13 C29 C25 58.9(8) . . . . ?
O21 C13 C29 C33 -63.1(7) . . . . ?
O21 C13 C29 C41 179.9(6) . . . . ?
O11 Ti3 O19 C25 -3.3(9) . . . . ?
O11 Ti3 O25 C9 -36.8(6) . . . . ?
O23 Ti5 O24 Ti1 -80.1(4) . . . . ?
O23 Ti5 O2 C46 121.3(5) . . . . ?
O23 C15 C37 C38 -53.4(8) . . . . ?
O23 C15 C37 C2 68.5(7) . . . . ?
O23 C15 C37 C39 -170.3(6) . . . . ?
O3 Ti5 O2 C46 40.3(5) . . . . ?
O3 Ti5 O23 C15 -35.4(6) . . . . ?
O3 C2 C37 C38 70.7(7) . . . . ?
O3 C2 C37 C15 -50.6(7) . . . . ?
O3 C2 C37 C39 -169.5(6) . . . . ?
O25 Ti3 O19 C25 -121.6(6) . . . . ?
O13 Ti3 O19 C25 -41.8(6) . . . . ?
O13 Ti3 O25 C9 42.6(6) . . . . ?
O13 C17 C35 C9 58.7(8) . . . . ?
O13 C17 C35 C19 -63.6(8) . . . . ?
O13 C17 C35 C45 178.0(7) . . . . ?
C6 C1 C8 C32 -53.4(7) . . . . ?
C6 C1 C10 O4 -44.7(6) . . . . ?
C6 C1 C24 O22 75.4(5) . . . . ?
C8 C1 C6 O6 -176.1(4) . . . . ?
C8 C1 C10 O4 -166.4(4) . . . . ?
C8 C1 C24 O22 -165.8(4) . . . . ?
C10 C1 C6 O6 62.2(6) . . . . ?
C10 C1 C8 C32 69.8(6) . . . . ?
C10 C1 C24 O22 -47.5(6) . . . . ?
C12 C4 C14 O17 -47.8(6) . . . . ?
C12 C4 C18 O12 71.1(6) . . . . ?
C12 C4 C28 C42 -46.0(7) . . . . ?
C14 O17 C22 C26 158.5(5) . . . . ?
C14 C4 C12 O7 74.7(6) . . . . ?
C14 C4 C18 O12 -51.4(6) . . . . ?
C14 C4 C28 C42 76.3(6) . . . . ?
C18 C4 C12 O7 -47.1(6) . . . . ?
C18 C4 C14 O17 74.0(6) . . . . ?
C18 C4 C28 C42 -164.7(5) . . . . ?
C20 C26 C44 C5 59.6(8) . . . . ?
C20 C26 C3 O26 57.7(7) . . . . ?
C22 O17 C14 C4 -179.5(5) . . . . ?
C22 C26 C44 C5 177.8(6) . . . . ?
C22 C26 C3 O26 -66.4(7) . . . . ?
C24 O22 C34 C16 -177.3(5) . . . . ?
C24 C1 C6 O6 -58.8(6) . . . . ?
C24 C1 C8 C32 -172.2(5) . . . . ?
C24 C1 C10 O4 76.7(5) . . . . ?
C28 C4 C12 O7 -163.4(5) . . . . ?
C28 C4 C14 O17 -169.5(5) . . . . ?
C28 C4 C18 O12 -170.3(4) . . . . ?
C30 C16 C34 O22 167.9(5) . . . . ?
C30 C16 C40 O15 166.6(5) . . . . ?
C30 C16 C48 O8 159.4(5) . . . . ?
C34 O22 C24 C1 175.8(5) . . . . ?
C34 C16 C30 C27 -71.7(7) . . . . ?
C34 C16 C40 O15 48.5(7) . . . . ?
C34 C16 C48 O8 -78.6(6) . . . . ?
C36 C7 C31 O3 -68.2(7) . . . . ?
C36 C7 C21 C23 45.5(10) . . . . ?
C38 C37 C39 C43 69.5(10) . . . . ?
C40 C16 C30 C27 170.4(6) . . . . ?
C40 C16 C34 O22 -75.2(6) . . . . ?
C40 C16 C48 O8 41.2(7) . . . . ?
C44 C26 C3 O26 178.7(5) . . . . ?
C46 C7 C31 O3 54.5(7) . . . . ?
C46 C7 C21 C23 -76.9(10) . . . . ?
C48 C16 C30 C27 51.4(8) . . . . ?
C48 C16 C34 O22 44.5(7) . . . . ?
C48 C16 C40 O15 -72.6(6) . . . . ?
C3 C26 C44 C5 -63.6(8) . . . . ?
C25 C29 C33 O13 -61.8(8) . . . . ?
C25 C29 C41 C11 53.3(12) . . . . ?
C13 C29 C33 O13 59.8(8) . . . . ?
C13 C29 C41 C11 -67.9(11) . . . . ?
C15 C37 C39 C43 -172.9(7) . . . . ?
C31 O3 C2 C37 -170.8(6) . . . . ?
C31 C7 C21 C23 165.2(8) . . . . ?
C2 O3 C31 C7 167.1(5) . . . . ?
C2 C37 C39 C43 -51.7(9) . . . . ?
C33 O13 C17 C35 178.5(7) . . . . ?
C33 C29 C41 C11 173.7(9) . . . . ?
C17 O13 C33 C29 -170.0(6) . . . . ?
C17 C35 C9 O25 -65.4(8) . . . . ?
C17 C35 C19 O11 58.4(8) . . . . ?
C17 C35 C45 C49 -46.3(16) . . . . ?
C17 C35 C45 C49A 31.1(15) . . . . ?
C9 C35 C19 O11 -64.1(9) . . . . ?
C9 C35 C45 C49 74.1(15) . . . . ?
C9 C35 C45 C49A 151.5(12) . . . . ?
C19 C35 C9 O25 57.6(8) . . . . ?
C19 C35 C45 C49 -167.0(13) . . . . ?
C19 C35 C45 C49A -89.7(14) . . . . ?
C41 C29 C33 O13 178.3(7) . . . . ?
C21 C7 C31 O3 171.7(6) . . . . ?
C45 C35 C9 O25 174.9(7) . . . . ?
C45 C35 C19 O11 177.9(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 554.6 104.0 ?
2 -0.500 0.500 0.000 554.6 104.0 ?
3 0.231 0.188 0.111 24.5 1.0 ?
4 0.231 0.312 0.611 24.5 0.9 ?
5 0.769 0.688 0.389 24.5 0.4 ?
6 0.769 0.812 0.889 24.5 0.4 ?
