#------------------------------------------------------------------------------
#$Date: 2023-11-18 01:57:33 +0200 (Sat, 18 Nov 2023) $
#$Revision: 287679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714495.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_7714495
loop_
_publ_author_name
'kumbhare, liladhar B.'
'Singla, Hardik'
'Prathap, Anu M. U.'
'Sawant, Shilpa'
'Wadawale, A. P.'
'Ruz, Priyanka'
'Bahadur, Jitendra'
_publ_section_title
;
 Hydrogen-bonded linear chain assemblies of palladium(II)-selenoether
 complexes: solid state aggregates as template for nano-structural
 Pd17Se15 leading to efficient electrocatalytic activity.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02170J
_journal_year                    2023
_chemical_formula_sum            'C36 H76 O10 Sn4'
_chemical_formula_weight         1143.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.829(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3594(3)
_cell_length_b                   10.2558(2)
_cell_length_c                   23.2596(5)
_cell_measurement_reflns_used    11052
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.9810
_cell_measurement_theta_min      3.8520
_cell_volume                     2458.41(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'OLEX 1.2'
_diffrn_ambient_temperature      298(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 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  33.00   0.50    0.22    --   47.82 -49.00  25.00   54
  2  ω     35.00  65.00   0.50    0.89    --  107.74 -57.00 -90.00   60
  3  ω     37.00  64.00   0.50    0.89    --  107.74 -57.00 -60.00   54
  4  ω     61.00 105.00   0.50    0.89    --  107.74 -77.00 -30.00   88
  5  ω     79.00 105.00   0.50    0.89    --  107.74 -99.00  30.00   52
  6  ω     38.00 102.00   0.50    0.89    --  107.74 -77.00 120.00  128
  7  ω    137.00 178.00   0.50    0.89    --  107.74  19.00  90.00   82
  8  ω     95.00 177.00   0.50    0.89    --  107.74  49.00 173.00  164
  9  ω    148.00 178.00   0.50    0.89    --  107.74 125.00  60.00   60
 10  ω     96.00 121.00   0.50    0.89    --  107.74 125.00  60.00   50
 11  ω     40.00  93.00   0.50    0.22    --   47.82  49.00 173.00  106
 12  ω     95.00 120.00   0.50    0.89    --  107.74  19.00  90.00   50
 13  ω     37.00  94.00   0.50    0.89    --  107.74 -77.00  60.00  114
 14  ω     35.00  64.00   0.50    0.89    --  107.74 -99.00  30.00   58
 15  ω     36.00  66.00   0.50    0.89    --  107.74 -57.00-120.00   60
 16  ω     36.00  66.00   0.50    0.89    --  107.74 -57.00-180.00   60
 17  ω     46.00  96.00   0.50    0.89    --  107.74 -77.00-180.00  100
 18  ω     38.00  63.00   0.50    0.89    --  107.74 -57.00-150.00   50
 19  ω    -55.00  -7.00   0.50    0.22    --  -47.82  49.00 173.00   96
 20  ω     -4.00  25.00   0.50    0.22    --  -47.82  49.00 173.00   58
 21  ω    -42.00 -16.00   0.50    0.89    --  -86.25  49.00 173.00   52
 22  ω    -98.00 -73.00   0.50    0.89    --  -86.25 -49.00  25.00   50
 23  ω   -119.00 -48.00   0.50    0.22    --  -47.82 -49.00  25.00  142
 24  ω   -117.00 -73.00   0.50    0.22    --  -47.82-125.00 -30.00   88
 25  ω   -117.00 -73.00   0.50    0.22    --  -47.82-125.00-180.00   88
 26  ω    -42.00 -17.00   0.50    0.89    --  -86.25  37.00 -30.00   50
 27  ω    -86.00 -59.00   0.50    0.89    --  -86.25 125.00-150.00   54
 28  ω    -55.00 -14.00   0.50    0.89    --  -86.25 125.00-150.00   82
 29  ω    -39.00 -13.00   0.50    0.89    --  -86.25  37.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1241492000
_diffrn_orient_matrix_UB_12      -0.0154698000
_diffrn_orient_matrix_UB_13      -0.0418883000
_diffrn_orient_matrix_UB_21      0.0580054000
_diffrn_orient_matrix_UB_22      0.0900205000
_diffrn_orient_matrix_UB_23      -0.0437715000
_diffrn_orient_matrix_UB_31      0.0597908000
_diffrn_orient_matrix_UB_32      -0.1192285000
_diffrn_orient_matrix_UB_33      -0.0276015000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.240
_diffrn_reflns_theta_min         3.821
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0532
_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)+(0.1012P)²+0.9137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4219
_reflns_number_total             5020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02170j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714495
_shelx_shelxl_version_number     2017/1
_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_min   0.139
_shelx_estimated_absorpt_t_max   0.292
_oxdiff_exptl_absorpt_empirical_full_min 0.370
_oxdiff_exptl_absorpt_empirical_full_max 11.989
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01185fb185533b55f7e5b003430d8dcb7c00036345b
;
_diffrn_oxdiff_digest_hkl
;
01125ccddc47acd78975197b1c19d6257ad536
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C8A C 0.510(4) 0.021(3) 0.1788(13) 0.153(4) Uani 0.442(11) 1 d . U P A 1
H8A1 H 0.420918 0.049825 0.173979 0.230 Uiso 0.442(11) 1 calc R U P A 1
H8A2 H 0.522712 -0.034874 0.211954 0.230 Uiso 0.442(11) 1 calc R U P A 1
H8A3 H 0.528482 -0.026209 0.144973 0.230 Uiso 0.442(11) 1 calc R U P A 1
C9A C 0.724(4) 0.072(3) 0.1685(17) 0.156(5) Uani 0.442(11) 1 d . U P A 1
H9A1 H 0.794046 0.132820 0.172960 0.235 Uiso 0.442(11) 1 calc R U P A 1
H9A2 H 0.708821 0.045173 0.128816 0.235 Uiso 0.442(11) 1 calc R U P A 1
H9A3 H 0.744833 -0.003256 0.192348 0.235 Uiso 0.442(11) 1 calc R U P A 1
C13A C 0.470(4) 0.567(4) 0.1948(11) 0.159(11) Uani 0.442(11) 1 d D U P A 1
H13A H 0.442277 0.528075 0.229489 0.191 Uiso 0.442(11) 1 calc R U P A 1
H13B H 0.559199 0.542165 0.192210 0.191 Uiso 0.442(11) 1 calc R U P A 1
C14A C 0.463(5) 0.705(4) 0.1999(16) 0.214(15) Uani 0.442(11) 1 d D U P A 1
H14A H 0.485701 0.744958 0.164868 0.320 Uiso 0.442(11) 1 calc R U P A 1
H14B H 0.522938 0.733578 0.231708 0.320 Uiso 0.442(11) 1 calc R U P A 1
H14C H 0.376740 0.730431 0.206531 0.320 Uiso 0.442(11) 1 calc R U P A 1
O4A O 0.495(3) 0.341(2) 0.1616(8) 0.133(7) Uani 0.442(11) 1 d . . P A 1
C3A C 0.192(3) 0.935(3) 0.1099(17) 0.146(8) Uani 0.442(11) 1 d . U P A 1
H3A1 H 0.182348 1.008572 0.084218 0.218 Uiso 0.442(11) 1 calc R U P A 1
H3A2 H 0.280447 0.905382 0.112805 0.218 Uiso 0.442(11) 1 calc R U P A 1
H3A3 H 0.170523 0.960817 0.147494 0.218 Uiso 0.442(11) 1 calc R U P A 1
C4A C -0.024(2) 0.836(3) 0.1074(17) 0.148(8) Uani 0.442(11) 1 d . U P A 1
H4A1 H -0.065696 0.752942 0.103445 0.222 Uiso 0.442(11) 1 calc R U P A 1
H4A2 H -0.074621 0.899943 0.084992 0.222 Uiso 0.442(11) 1 calc R U P A 1
H4A3 H -0.014867 0.861809 0.147352 0.222 Uiso 0.442(11) 1 calc R U P A 1
C5A C 0.095(4) 0.837(3) 0.0172(12) 0.167(10) Uani 0.442(11) 1 d . U P A 1
H5A1 H 0.062533 0.921504 0.004991 0.250 Uiso 0.442(11) 1 calc R U P A 1
H5A2 H 0.038353 0.770803 0.000361 0.250 Uiso 0.442(11) 1 calc R U P A 1
H5A3 H 0.180315 0.825550 0.004918 0.250 Uiso 0.442(11) 1 calc R U P A 1
C9B C 0.643(3) 0.019(2) 0.1581(13) 0.156(5) Uani 0.558(11) 1 d . U P A 2
H9B1 H 0.594649 0.009713 0.120854 0.235 Uiso 0.558(11) 1 calc R U P A 2
H9B2 H 0.629954 -0.056311 0.181191 0.235 Uiso 0.558(11) 1 calc R U P A 2
H9B3 H 0.733674 0.027656 0.153326 0.235 Uiso 0.558(11) 1 calc R U P A 2
C8B C 0.484(3) 0.086(2) 0.2192(10) 0.153(4) Uani 0.558(11) 1 d . U P A 2
H8B1 H 0.511069 0.009872 0.241260 0.230 Uiso 0.558(11) 1 calc R U P A 2
H8B2 H 0.412045 0.063564 0.191426 0.230 Uiso 0.558(11) 1 calc R U P A 2
H8B3 H 0.457147 0.152199 0.244612 0.230 Uiso 0.558(11) 1 calc R U P A 2
C13B C 0.451(4) 0.595(4) 0.1817(10) 0.177(11) Uani 0.558(11) 1 d D U P A 2
H13C H 0.542760 0.575558 0.180319 0.213 Uiso 0.558(11) 1 calc R U P A 2
H13D H 0.439128 0.686446 0.172302 0.213 Uiso 0.558(11) 1 calc R U P A 2
C14B C 0.421(4) 0.575(4) 0.2414(11) 0.262(15) Uani 0.558(11) 1 d D U P A 2
H14D H 0.475005 0.630066 0.266930 0.394 Uiso 0.558(11) 1 calc R U P A 2
H14E H 0.331206 0.596811 0.244052 0.394 Uiso 0.558(11) 1 calc R U P A 2
H14F H 0.435211 0.485523 0.252098 0.394 Uiso 0.558(11) 1 calc R U P A 2
O4B O 0.4301(13) 0.2843(13) 0.1443(7) 0.104(4) Uani 0.558(11) 1 d . . P A 2
C3B C 0.181(2) 0.925(3) 0.0630(18) 0.170(9) Uani 0.558(11) 1 d . U P A 2
H3B1 H 0.263330 0.931777 0.086055 0.256 Uiso 0.558(11) 1 calc R U P A 2
H3B2 H 0.137348 1.007252 0.062488 0.256 Uiso 0.558(11) 1 calc R U P A 2
H3B3 H 0.195487 0.900682 0.024240 0.256 Uiso 0.558(11) 1 calc R U P A 2
C4B C 0.068(5) 0.894(3) 0.1444(17) 0.228(12) Uani 0.558(11) 1 d . U P A 2
H4B1 H 0.144761 0.902244 0.170944 0.341 Uiso 0.558(11) 1 calc R U P A 2
H4B2 H 0.005797 0.840476 0.161531 0.341 Uiso 0.558(11) 1 calc R U P A 2
H4B3 H 0.031493 0.978241 0.135803 0.341 Uiso 0.558(11) 1 calc R U P A 2
C5B C -0.008(3) 0.781(3) 0.0462(19) 0.195(10) Uani 0.558(11) 1 d . U P A 2
H5B1 H -0.084208 0.775768 0.066054 0.292 Uiso 0.558(11) 1 calc R U P A 2
H5B2 H 0.012128 0.696529 0.031682 0.292 Uiso 0.558(11) 1 calc R U P A 2
H5B3 H -0.022099 0.841196 0.014521 0.292 Uiso 0.558(11) 1 calc R U P A 2
C1 C 0.1754(7) 0.7029(7) 0.1059(3) 0.0924(17) Uani 1 1 d . . . . .
C2 C 0.1038(8) 0.8276(9) 0.0871(5) 0.118(2) Uani 1 1 d . U . . .
C6 C 0.5478(8) 0.2397(7) 0.1429(3) 0.0941(18) Uani 1 1 d . . . . .
C7 C 0.5981(11) 0.1374(8) 0.1872(3) 0.115(2) Uani 1 1 d . U . . .
C11 C 0.1804(15) 0.3619(9) 0.1014(7) 0.162(6) Uani 1 1 d . . . . .
H11A H 0.113558 0.408371 0.077346 0.194 Uiso 1 1 calc R U . . .
H11B H 0.204898 0.286349 0.079906 0.194 Uiso 1 1 calc R U . . .
C12 C 0.1259(18) 0.3171(18) 0.1544(10) 0.241(10) Uani 1 1 d . . . . .
H12A H 0.095758 0.390872 0.174569 0.362 Uiso 1 1 calc R U . . .
H12B H 0.191865 0.272388 0.178821 0.362 Uiso 1 1 calc R U . . .
H12C H 0.054781 0.258826 0.144026 0.362 Uiso 1 1 calc R U . . .
C15 C 0.4970(9) 0.2119(8) -0.0256(4) 0.109(2) Uani 1 1 d . . . . .
H15A H 0.482011 0.236496 -0.065986 0.131 Uiso 1 1 calc R U . . .
H15B H 0.557166 0.139205 -0.023093 0.131 Uiso 1 1 calc R U . . .
C16 C 0.3787(12) 0.1677(12) -0.0079(6) 0.146(4) Uani 1 1 d . . . . .
H16A H 0.347464 0.095430 -0.031610 0.219 Uiso 1 1 calc R U . . .
H16B H 0.316119 0.237047 -0.011799 0.219 Uiso 1 1 calc R U . . .
H16C H 0.391634 0.140488 0.031747 0.219 Uiso 1 1 calc R U . . .
C17 C 0.7736(7) 0.4476(10) 0.0530(3) 0.107(2) Uani 1 1 d . . . . .
H17A H 0.837389 0.378840 0.051049 0.128 Uiso 1 1 calc R U . . .
H17B H 0.795772 0.516504 0.027164 0.128 Uiso 1 1 calc R U . . .
C18 C 0.7870(13) 0.5001(15) 0.1125(5) 0.169(5) Uani 1 1 d . . . . .
H18A H 0.727240 0.570891 0.115073 0.253 Uiso 1 1 calc R U . . .
H18B H 0.874067 0.530948 0.122089 0.253 Uiso 1 1 calc R U . . .
H18C H 0.768488 0.432586 0.139068 0.253 Uiso 1 1 calc R U . . .
O1 O 0.4486(4) 0.4874(3) 0.04837(16) 0.0693(8) Uani 1 1 d . . . . .
O2 O 0.2617(4) 0.6587(4) 0.0755(2) 0.0886(11) Uani 1 1 d . . . . .
O3 O 0.1536(8) 0.6451(7) 0.1510(3) 0.143(3) Uani 1 1 d . . . . .
O5 O 0.6007(7) 0.2477(6) 0.0992(3) 0.129(2) Uani 1 1 d . . . . .
Sn1 Sn 0.34732(5) 0.48748(4) 0.11812(2) 0.08654(18) Uani 1 1 d D . . . .
Sn2 Sn 0.58891(3) 0.37145(3) 0.02063(2) 0.07077(16) Uani 1 1 d . . . . .
C10 C 0.6772(18) 0.2092(17) 0.2345(6) 0.197(5) Uani 1 1 d . U . . .
H10A H 0.732746 0.148910 0.256810 0.296 Uiso 1 1 calc R U . . .
H10B H 0.620496 0.250709 0.259100 0.296 Uiso 1 1 calc R U . . .
H10C H 0.729155 0.274067 0.217986 0.296 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
C7 C8A H8A1 109.5 . . ?
C7 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7 C9A H9A1 109.5 . . ?
C7 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C14A C13A Sn1 114(2) . . ?
C14A C13A H13A 108.8 . . ?
Sn1 C13A H13A 108.8 . . ?
C14A C13A H13B 108.8 . . ?
Sn1 C13A H13B 108.8 . . ?
H13A C13A H13B 107.7 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C6 O4A Sn1 132.3(14) . . ?
C2 C3A H3A1 109.5 . . ?
C2 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2 C4A H4A1 109.5 . . ?
C2 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2 C5A H5A1 109.5 . . ?
C2 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C7 C9B H9B1 109.5 . . ?
C7 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7 C8B H8B1 109.5 . . ?
C7 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C14B C13B Sn1 117(3) . . ?
C14B C13B H13C 108.0 . . ?
Sn1 C13B H13C 108.0 . . ?
C14B C13B H13D 108.0 . . ?
Sn1 C13B H13D 108.0 . . ?
H13C C13B H13D 107.3 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C6 O4B Sn1 129.2(9) . . ?
C2 C3B H3B1 109.5 . . ?
C2 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2 C4B H4B1 109.5 . . ?
C2 C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2 C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C2 C5B H5B1 109.5 . . ?
C2 C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C2 C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
O3 C1 O2 119.6(6) . . ?
O3 C1 C2 121.2(7) . . ?
O2 C1 C2 119.2(7) . . ?
C3B C2 C5B 114(2) . . ?
C4A C2 C3A 112.5(19) . . ?
C3B C2 C1 115.0(11) . . ?
C4A C2 C1 113.0(13) . . ?
C5B C2 C1 103.7(12) . . ?
C3A C2 C1 104.8(15) . . ?
C3B C2 C4B 103(2) . . ?
C5B C2 C4B 116(2) . . ?
C1 C2 C4B 105.5(15) . . ?
C4A C2 C5A 111.5(19) . . ?
C3A C2 C5A 106(2) . . ?
C1 C2 C5A 108.4(10) . . ?
O5 C6 O4A 118.8(11) . . ?
O5 C6 O4B 120.2(8) . . ?
O5 C6 C7 117.6(7) . . ?
O4A C6 C7 117.4(10) . . ?
O4B C6 C7 118.7(9) . . ?
C9B C7 C10 124.2(16) . . ?
C10 C7 C8A 140.0(13) . . ?
C9B C7 C6 110.8(12) . . ?
C10 C7 C6 106.4(9) . . ?
C8A C7 C6 107.2(12) . . ?
C9B C7 C8B 103.3(16) . . ?
C10 C7 C8B 101.7(13) . . ?
C6 C7 C8B 109.4(10) . . ?
C10 C7 C9A 90.4(17) . . ?
C8A C7 C9A 97.8(18) . . ?
C6 C7 C9A 110.2(14) . . ?
C12 C11 Sn1 113.7(13) . . ?
C12 C11 H11A 108.8 . . ?
Sn1 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
Sn1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15 Sn2 117.3(7) . . ?
C16 C15 H15A 108.0 . . ?
Sn2 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
Sn2 C15 H15B 108.0 . . ?
H15A C15 H15B 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Sn2 117.3(7) . . ?
C18 C17 H17A 108.0 . . ?
Sn2 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
Sn2 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Sn1 O1 Sn2 134.55(18) . . ?
Sn1 O1 Sn2 121.73(17) . 3_665 ?
Sn2 O1 Sn2 103.66(15) . 3_665 ?
C1 O2 Sn1 108.2(4) . . ?
C6 O5 Sn2 137.9(5) . . ?
O1 Sn1 C13B 107.4(10) . . ?
O1 Sn1 C11 109.1(4) . . ?
C13B Sn1 C11 143.1(11) . . ?
O1 Sn1 O2 81.63(15) . . ?
C13B Sn1 O2 93.2(10) . . ?
C11 Sn1 O2 96.8(4) . . ?
O1 Sn1 C13A 110.0(11) . . ?
C11 Sn1 C13A 137.8(11) . . ?
O2 Sn1 C13A 104.0(10) . . ?
O1 Sn1 O4A 88.6(5) . . ?
C11 Sn1 O4A 100.0(8) . . ?
O2 Sn1 O4A 162.6(7) . . ?
C13A Sn1 O4A 65.9(12) . . ?
O1 Sn1 O4B 90.1(3) . . ?
C13B Sn1 O4B 98.0(11) . . ?
C11 Sn1 O4B 77.2(5) . . ?
O2 Sn1 O4B 167.7(4) . . ?
O1 Sn2 C15 108.2(3) . . ?
O1 Sn2 C17 108.6(3) . . ?
C15 Sn2 C17 143.0(4) . . ?
O1 Sn2 O1 76.35(15) . 3_665 ?
C15 Sn2 O1 95.8(3) . 3_665 ?
C17 Sn2 O1 96.0(3) . 3_665 ?
O1 Sn2 O5 93.14(18) . . ?
C15 Sn2 O5 87.8(3) . . ?
C17 Sn2 O5 86.9(3) . . ?
O1 Sn2 O5 169.48(18) 3_665 . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C8A C7 1.51(3) . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C9A C7 1.56(3) . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C13A C14A 1.42(2) . ?
C13A Sn1 2.235(19) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
O4A C6 1.265(19) . ?
O4A Sn1 2.309(17) . ?
C3A C2 1.50(3) . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C4A C2 1.45(2) . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C5A C2 1.62(3) . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
C9B C7 1.49(2) . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C8B C7 1.56(2) . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C13B C14B 1.470(19) . ?
C13B Sn1 2.06(3) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
O4B C6 1.306(15) . ?
O4B Sn1 2.311(12) . ?
C3B C2 1.43(2) . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
C4B C2 1.57(3) . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C5B C2 1.50(3) . ?
C5B H5B1 0.9600 . ?
C5B H5B2 0.9600 . ?
C5B H5B3 0.9600 . ?
C1 O3 1.245(9) . ?
C1 O2 1.278(8) . ?
C1 C2 1.521(11) . ?
C6 O5 1.206(9) . ?
C6 C7 1.524(9) . ?
C7 C10 1.498(17) . ?
C11 C12 1.479(18) . ?
C11 Sn1 2.159(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C15 C16 1.407(14) . ?
C15 Sn2 2.129(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.480(14) . ?
C17 Sn2 2.132(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O1 Sn1 2.020(4) . ?
O1 Sn2 2.033(3) . ?
O1 Sn2 2.167(3) 3_665 ?
O2 Sn1 2.162(4) . ?
O5 Sn2 2.218(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
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
O3 C1 C2 C3B 141(2) . . . . ?
O2 C1 C2 C3B -37(2) . . . . ?
O3 C1 C2 C4A -28(2) . . . . ?
O2 C1 C2 C4A 154.2(18) . . . . ?
O3 C1 C2 C5B -95(2) . . . . ?
O2 C1 C2 C5B 87(2) . . . . ?
O3 C1 C2 C3A 95.3(17) . . . . ?
O2 C1 C2 C3A -82.9(16) . . . . ?
O3 C1 C2 C4B 28(2) . . . . ?
O2 C1 C2 C4B -150(2) . . . . ?
O3 C1 C2 C5A -151.6(18) . . . . ?
O2 C1 C2 C5A 30(2) . . . . ?
Sn1 O4A C6 O5 52(3) . . . . ?
Sn1 O4A C6 C7 -156.3(15) . . . . ?
Sn1 O4B C6 O5 -52.0(17) . . . . ?
Sn1 O4B C6 C7 149.7(9) . . . . ?
O5 C6 C7 C9B -34.5(18) . . . . ?
O4B C6 C7 C9B 124.4(19) . . . . ?
O5 C6 C7 C10 103.2(12) . . . . ?
O4A C6 C7 C10 -49(2) . . . . ?
O4B C6 C7 C10 -98.0(14) . . . . ?
O5 C6 C7 C8A -98.9(17) . . . . ?
O4A C6 C7 C8A 109(2) . . . . ?
O5 C6 C7 C8B -147.7(13) . . . . ?
O4B C6 C7 C8B 11.1(17) . . . . ?
O5 C6 C7 C9A 6.5(19) . . . . ?
O4A C6 C7 C9A -145(3) . . . . ?
O3 C1 O2 Sn1 -1.0(10) . . . . ?
C2 C1 O2 Sn1 177.2(6) . . . . ?
O4A C6 O5 Sn2 -25(2) . . . . ?
O4B C6 O5 Sn2 24.8(16) . . . . ?
C7 C6 O5 Sn2 -176.7(7) . . . . ?
