#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/29/2012926.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012926
loop_
_publ_author_name
'Geller, Jordan'
'Wharf, Ivor'
'Bélanger-Gariépy, Francine'
'Lebuis, Anne-Marie'
'Butler,  Ian S.'
'Gilson, Denis F. R.'
_publ_section_title
;
 Chlorotris(2,4,6-trimethylphenyl)tin(IV) and its ethanol hemisolvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m466
_journal_page_last               m468
_journal_paper_doi               10.1107/S0108270102012362
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Sn Cl (C9 H11)3] , 0.5C2 H6 O'
_chemical_formula_moiety         'C27 H33 Cl1 Sn1 , 0.5(C2 H6 O)'
_chemical_formula_structural     '[Sn Cl (C9 H11)3] , 0.5C2 H6 O'
_chemical_formula_sum            'C28 H36 Cl O0.5 Sn'
_chemical_formula_weight         534.71
_chemical_name_common            'Trimesityl tin chloride ethanol hemisolvate'
_chemical_name_systematic
;
Chlorotris(2,4,6-trimethylphenyl)tin(IV) ethanol hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                94.9960(10)
_cell_angle_beta                 96.5680(10)
_cell_angle_gamma                90.5390(10)
_cell_formula_units_Z            4
_cell_length_a                   8.25640(10)
_cell_length_b                   16.83630(10)
_cell_length_c                   19.57590(10)
_cell_measurement_reflns_used    18284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.88
_cell_measurement_theta_min      2.28
_cell_volume                     2692.55(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
'Bruker Platform with SMART 2K CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32709
_diffrn_reflns_theta_full        72.87
_diffrn_reflns_theta_max         72.87
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  2880
_diffrn_standards_number         240
_exptl_absorpt_coefficient_mu    8.547
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10291
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                7198
_reflns_number_total             10291
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1654.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2692.54(4)
_cod_original_formula_sum        'C28 H36 Cl O0.5 Sn1'
_cod_database_code               2012926
_cod_database_fobs_code          2012926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 0.12279(4) 0.579048(18) 0.243899(15) 0.04721(10) Uani d . 1 . . Sn
Cl1 -0.15971(17) 0.59857(10) 0.25488(8) 0.0847(5) Uani d . 1 . . Cl
C111 0.1851(5) 0.6793(3) 0.1888(2) 0.0490(11) Uani d . 1 . . C
C112 0.1372(6) 0.7558(3) 0.2102(3) 0.0551(12) Uani d . 1 . . C
C113 0.1692(7) 0.8175(3) 0.1706(3) 0.0699(16) Uani d . 1 . . C
H113 0.1366 0.8686 0.1845 0.084 Uiso calc R 1 . . H
C114 0.2465(7) 0.8071(3) 0.1121(3) 0.0666(15) Uani d . 1 . . C
C115 0.2959(6) 0.7317(3) 0.0934(3) 0.0647(14) Uani d . 1 . . C
H115 0.3487 0.7230 0.0540 0.078 Uiso calc R 1 . . H
C116 0.2698(6) 0.6677(3) 0.1315(3) 0.0526(12) Uani d . 1 . . C
C117 0.0560(7) 0.7744(3) 0.2752(3) 0.0797(18) Uani d . 1 . . C
H11A -0.0593 0.7645 0.2652 0.120 Uiso calc R 1 . . H
H11B 0.0759 0.8294 0.2917 0.120 Uiso calc R 1 . . H
H11C 0.1000 0.7412 0.3099 0.120 Uiso calc R 1 . . H
C118 0.2836(8) 0.8757(3) 0.0704(3) 0.095(2) Uani d . 1 . . C
H11D 0.3991 0.8796 0.0685 0.142 Uiso calc R 1 . . H
H11E 0.2464 0.9245 0.0918 0.142 Uiso calc R 1 . . H
H11F 0.2289 0.8661 0.0244 0.142 Uiso calc R 1 . . H
C119 0.3439(7) 0.5891(3) 0.1100(3) 0.0715(16) Uani d . 1 . . C
H11G 0.2592 0.5491 0.0987 0.107 Uiso calc R 1 . . H
H11H 0.4194 0.5735 0.1473 0.107 Uiso calc R 1 . . H
H11I 0.4003 0.5946 0.0704 0.107 Uiso calc R 1 . . H
C121 0.1088(5) 0.4637(2) 0.1847(2) 0.0446(10) Uani d . 1 . . C
C122 0.0018(6) 0.4535(3) 0.1236(2) 0.0495(11) Uani d . 1 . . C
C123 -0.0211(6) 0.3778(3) 0.0902(3) 0.0569(12) Uani d . 1 . . C
H123 -0.0902 0.3709 0.0490 0.068 Uiso calc R 1 . . H
C124 0.0553(6) 0.3119(3) 0.1157(3) 0.0595(13) Uani d . 1 . . C
C125 0.1659(7) 0.3245(3) 0.1732(3) 0.0603(13) Uani d . 1 . . C
H125 0.2226 0.2813 0.1895 0.072 Uiso calc R 1 . . H
C126 0.1965(6) 0.3988(3) 0.2078(2) 0.0520(11) Uani d . 1 . . C
C127 -0.0897(6) 0.5211(3) 0.0913(3) 0.0681(14) Uani d . 1 . . C
H12A -0.1121 0.5081 0.0424 0.102 Uiso calc R 1 . . H
H12B -0.0245 0.5692 0.1002 0.102 Uiso calc R 1 . . H
H12C -0.1905 0.5287 0.1108 0.102 Uiso calc R 1 . . H
C128 0.0156(8) 0.2290(3) 0.0794(3) 0.0825(18) Uani d . 1 . . C
H12D -0.0996 0.2185 0.0766 0.124 Uiso calc R 1 . . H
H12E 0.0733 0.1899 0.1051 0.124 Uiso calc R 1 . . H
H12F 0.0480 0.2264 0.0337 0.124 Uiso calc R 1 . . H
C129 0.3274(7) 0.4051(3) 0.2687(3) 0.0798(17) Uani d . 1 . . C
H12G 0.3701 0.4588 0.2763 0.120 Uiso calc R 1 . . H
H12H 0.4137 0.3694 0.2594 0.120 Uiso calc R 1 . . H
H12I 0.2817 0.3912 0.3091 0.120 Uiso calc R 1 . . H
C131 0.2303(6) 0.5821(3) 0.3498(2) 0.0520(11) Uani d . 1 . . C
C132 0.3695(6) 0.6295(3) 0.3740(3) 0.0635(14) Uani d . 1 . . C
C133 0.4272(7) 0.6339(4) 0.4434(3) 0.0754(16) Uani d . 1 . . C
H133 0.5177 0.6664 0.4594 0.090 Uiso calc R 1 . . H
C134 0.3555(8) 0.5919(4) 0.4897(3) 0.0819(18) Uani d . 1 . . C
C135 0.2238(8) 0.5439(4) 0.4645(3) 0.0821(18) Uani d . 1 . . C
H135 0.1754 0.5143 0.4950 0.098 Uiso calc R 1 . . H
C136 0.1588(7) 0.5373(3) 0.3951(3) 0.0646(14) Uani d . 1 . . C
C137 0.4623(7) 0.6746(4) 0.3269(3) 0.0825(18) Uani d . 1 . . C
H13A 0.4704 0.6419 0.2848 0.124 Uiso calc R 1 . . H
H13B 0.5697 0.6882 0.3493 0.124 Uiso calc R 1 . . H
H13C 0.4057 0.7225 0.3166 0.124 Uiso calc R 1 . . H
C138 0.4222(9) 0.5993(5) 0.5655(3) 0.121(3) Uani d . 1 . . C
H13D 0.4355 0.5471 0.5813 0.181 Uiso calc R 1 . . H
H13E 0.3475 0.6286 0.5918 0.181 Uiso calc R 1 . . H
H13F 0.5258 0.6269 0.5715 0.181 Uiso calc R 1 . . H
C139 0.0164(8) 0.4807(4) 0.3743(3) 0.091(2) Uani d . 1 . . C
H13G 0.0197 0.4396 0.4054 0.137 Uiso calc R 1 . . H
H13H 0.0218 0.4571 0.3282 0.137 Uiso calc R 1 . . H
H13I -0.0834 0.5093 0.3760 0.137 Uiso calc R 1 . . H
Sn2 0.74145(4) 0.078734(19) 0.242534(16) 0.05293(11) Uani d . 1 . . Sn
Cl2 1.03059(17) 0.09686(11) 0.25147(9) 0.0985(5) Uani d . 1 . . Cl
C211 0.7157(6) -0.0368(3) 0.1860(2) 0.0485(11) Uani d . 1 . . C
C212 0.6386(6) -0.1000(3) 0.2110(2) 0.0582(13) Uani d . 1 . . C
C213 0.6516(6) -0.1773(3) 0.1792(3) 0.0629(14) Uani d . 1 . . C
H213 0.6024 -0.2197 0.1968 0.075 Uiso calc R 1 . . H
C214 0.7361(6) -0.1922(3) 0.1221(3) 0.0583(13) Uani d . 1 . . C
C215 0.8006(6) -0.1279(3) 0.0952(3) 0.0566(12) Uani d . 1 . . C
H215 0.8505 -0.1364 0.0550 0.068 Uiso calc R 1 . . H
C216 0.7940(6) -0.0505(3) 0.1259(2) 0.0532(12) Uani d . 1 . . C
C217 0.5371(7) -0.0903(3) 0.2706(3) 0.0843(19) Uani d . 1 . . C
H21A 0.6075 -0.0863 0.3134 0.126 Uiso calc R 1 . . H
H21B 0.4649 -0.1356 0.2689 0.126 Uiso calc R 1 . . H
H21C 0.4743 -0.0428 0.2675 0.126 Uiso calc R 1 . . H
C218 0.7576(8) -0.2764(3) 0.0918(3) 0.0817(18) Uani d . 1 . . C
H21D 0.8690 -0.2913 0.1023 0.123 Uiso calc R 1 . . H
H21E 0.7302 -0.2794 0.0426 0.123 Uiso calc R 1 . . H
H21F 0.6874 -0.3119 0.1111 0.123 Uiso calc R 1 . . H
C219 0.8718(7) 0.0146(3) 0.0922(3) 0.0775(17) Uani d . 1 . . C
H21G 0.8169 0.0637 0.1013 0.116 Uiso calc R 1 . . H
H21H 0.8636 0.0009 0.0433 0.116 Uiso calc R 1 . . H
H21I 0.9846 0.0208 0.1105 0.116 Uiso calc R 1 . . H
C221 0.6560(6) 0.1796(3) 0.1889(2) 0.0518(11) Uani d . 1 . . C
C222 0.5419(6) 0.1715(3) 0.1298(3) 0.0570(13) Uani d . 1 . . C
C223 0.4971(7) 0.2379(3) 0.0961(3) 0.0655(14) Uani d . 1 . . C
H223 0.4231 0.2318 0.0564 0.079 Uiso calc R 1 . . H
C224 0.5588(7) 0.3131(3) 0.1196(3) 0.0666(15) Uani d . 1 . . C
C225 0.6675(7) 0.3208(3) 0.1779(3) 0.0691(16) Uani d . 1 . . C
H225 0.7092 0.3713 0.1943 0.083 Uiso calc R 1 . . H
C226 0.7183(6) 0.2558(3) 0.2138(3) 0.0618(14) Uani d . 1 . . C
C227 0.4558(7) 0.0933(3) 0.1031(3) 0.0809(18) Uani d . 1 . . C
H22A 0.3769 0.1017 0.0646 0.121 Uiso calc R 1 . . H
H22B 0.4017 0.0731 0.1391 0.121 Uiso calc R 1 . . H
H22C 0.5341 0.0555 0.0888 0.121 Uiso calc R 1 . . H
C228 0.5031(8) 0.3849(3) 0.0831(3) 0.093(2) Uani d . 1 . . C
H22D 0.5308 0.3790 0.0366 0.140 Uiso calc R 1 . . H
H22E 0.5558 0.4321 0.1070 0.140 Uiso calc R 1 . . H
H22F 0.3871 0.3894 0.0823 0.140 Uiso calc R 1 . . H
C229 0.8352(8) 0.2713(3) 0.2797(3) 0.088(2) Uani d . 1 . . C
H22G 0.9449 0.2624 0.2695 0.133 Uiso calc R 1 . . H
H22H 0.8086 0.2359 0.3128 0.133 Uiso calc R 1 . . H
H22I 0.8258 0.3255 0.2983 0.133 Uiso calc R 1 . . H
C231 0.6915(6) 0.0826(3) 0.3487(2) 0.0592(13) Uani d . 1 . . C
C232 0.7876(7) 0.0379(4) 0.3950(3) 0.0724(16) Uani d . 1 . . C
C233 0.7576(9) 0.0432(4) 0.4637(3) 0.0885(19) Uani d . 1 . . C
H233 0.8181 0.0121 0.4939 0.106 Uiso calc R 1 . . H
C234 0.6433(9) 0.0920(4) 0.4886(3) 0.0853(19) Uani d . 1 . . C
C235 0.5464(8) 0.1329(4) 0.4422(3) 0.0820(18) Uani d . 1 . . C
H235 0.4633 0.1640 0.4579 0.098 Uiso calc R 1 . . H
C236 0.5686(7) 0.1293(3) 0.3729(3) 0.0664(14) Uani d . 1 . . C
C237 0.9161(9) -0.0193(4) 0.3737(3) 0.102(2) Uani d . 1 . . C
H23A 0.8841 -0.0427 0.3275 0.153 Uiso calc R 1 . . H
H23B 0.9278 -0.0606 0.4047 0.153 Uiso calc R 1 . . H
H23C 1.0183 0.0089 0.3753 0.153 Uiso calc R 1 . . H
C238 0.6189(10) 0.0977(5) 0.5646(3) 0.126(3) Uani d . 1 . . C
H23D 0.5864 0.0465 0.5768 0.188 Uiso calc R 1 . . H
H23E 0.5357 0.1356 0.5731 0.188 Uiso calc R 1 . . H
H23F 0.7192 0.1148 0.5919 0.188 Uiso calc R 1 . . H
C239 0.4485(7) 0.1741(4) 0.3250(3) 0.093(2) Uani d . 1 . . C
H23G 0.5048 0.2173 0.3083 0.139 Uiso calc R 1 . . H
H23H 0.3625 0.1948 0.3501 0.139 Uiso calc R 1 . . H
H23I 0.4031 0.1382 0.2867 0.139 Uiso calc R 1 . . H
C1 0.886(4) 0.742(2) 0.5695(10) 0.304(18) Uiso d PD 0.50 A -1 C
H1A 0.9049 0.6960 0.5953 0.456 Uiso calc PR 0.50 A -1 H
H1B 0.7736 0.7427 0.5512 0.456 Uiso calc PR 0.50 A -1 H
H1C 0.9145 0.7894 0.5992 0.456 Uiso calc PR 0.50 A -1 H
C2 0.991(3) 0.737(2) 0.5109(12) 0.26(3) Uiso d PD 0.50 A -1 C
H2A 1.0763 0.7777 0.5201 0.309 Uiso calc PR 0.50 A -1 H
H2B 1.0424 0.6854 0.5079 0.309 Uiso calc PR 0.50 A -1 H
O3 0.896(3) 0.7476(19) 0.4469(10) 0.323(13) Uiso d PD 0.50 A -1 O
H3 0.9453 0.7778 0.4254 0.485 Uiso calc PR 0.50 A -1 H
C4 0.881(4) 0.6774(15) 0.4571(17) 0.282(17) Uiso d PD 0.50 B -2 C
H4A 0.8747 0.6760 0.4077 0.423 Uiso calc PR 0.50 B -2 H
H4B 0.7738 0.6862 0.4710 0.423 Uiso calc PR 0.50 B -2 H
H4C 0.9205 0.6276 0.4719 0.423 Uiso calc PR 0.50 B -2 H
C5 0.995(3) 0.744(2) 0.490(2) 0.29(3) Uiso d PD 0.50 B -2 C
H5A 1.0855 0.7225 0.5174 0.353 Uiso calc PR 0.50 B -2 H
H5B 1.0380 0.7713 0.4536 0.353 Uiso calc PR 0.50 B -2 H
O6 0.914(3) 0.8006(13) 0.5318(15) 0.332(13) Uiso d PD 0.50 B -2 O
H6 0.8692 0.7772 0.5598 0.498 Uiso calc PR 0.50 B -2 H
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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_publ_flag
C131 Sn1 C121 116.54(17) y
C131 Sn1 C111 115.60(18) y
C121 Sn1 C111 115.62(17) y
C131 Sn1 Cl1 102.75(13) y
C121 Sn1 Cl1 99.96(12) y
C111 Sn1 Cl1 102.74(13) y
C116 C111 C112 119.7(4) ?
C116 C111 Sn1 120.5(3) ?
C112 C111 Sn1 119.8(4) ?
C113 C112 C111 118.0(5) ?
C113 C112 C117 119.1(5) ?
C111 C112 C117 122.9(5) ?
C114 C113 C112 123.4(5) ?
C114 C113 H113 118.3 ?
C112 C113 H113 118.3 ?
C115 C114 C113 117.2(5) ?
C115 C114 C118 120.1(6) ?
C113 C114 C118 122.7(6) ?
C114 C115 C116 122.1(5) ?
C114 C115 H115 118.9 ?
C116 C115 H115 118.9 ?
C111 C116 C115 119.4(5) ?
C111 C116 C119 123.0(4) ?
C115 C116 C119 117.4(5) ?
C112 C117 H11A 109.5 ?
C112 C117 H11B 109.5 ?
H11A C117 H11B 109.5 ?
C112 C117 H11C 109.5 ?
H11A C117 H11C 109.5 ?
H11B C117 H11C 109.5 ?
C114 C118 H11D 109.5 ?
C114 C118 H11E 109.5 ?
H11D C118 H11E 109.5 ?
C114 C118 H11F 109.5 ?
H11D C118 H11F 109.5 ?
H11E C118 H11F 109.5 ?
C116 C119 H11G 109.5 ?
C116 C119 H11H 109.5 ?
H11G C119 H11H 109.5 ?
C116 C119 H11I 109.5 ?
H11G C119 H11I 109.5 ?
H11H C119 H11I 109.5 ?
C126 C121 C122 119.5(4) ?
C126 C121 Sn1 121.8(3) ?
C122 C121 Sn1 118.6(3) ?
C123 C122 C121 118.5(4) ?
C123 C122 C127 117.7(4) ?
C121 C122 C127 123.8(4) ?
C122 C123 C124 122.3(5) ?
C122 C123 H123 118.8 ?
C124 C123 H123 118.8 ?
C125 C124 C123 117.7(5) ?
C125 C124 C128 122.4(5) ?
C123 C124 C128 120.0(5) ?
C124 C125 C126 122.4(5) ?
C124 C125 H125 118.8 ?
C126 C125 H125 118.8 ?
C125 C126 C121 119.2(5) ?
C125 C126 C129 117.1(5) ?
C121 C126 C129 123.7(4) ?
C122 C127 H12A 109.5 ?
C122 C127 H12B 109.5 ?
H12A C127 H12B 109.5 ?
C122 C127 H12C 109.5 ?
H12A C127 H12C 109.5 ?
H12B C127 H12C 109.5 ?
C124 C128 H12D 109.5 ?
C124 C128 H12E 109.5 ?
H12D C128 H12E 109.5 ?
C124 C128 H12F 109.5 ?
H12D C128 H12F 109.5 ?
H12E C128 H12F 109.5 ?
C126 C129 H12G 109.5 ?
C126 C129 H12H 109.5 ?
H12G C129 H12H 109.5 ?
C126 C129 H12I 109.5 ?
H12G C129 H12I 109.5 ?
H12H C129 H12I 109.5 ?
C136 C131 C132 119.6(5) ?
C136 C131 Sn1 119.2(4) ?
C132 C131 Sn1 121.2(4) ?
C133 C132 C131 119.0(5) ?
C133 C132 C137 118.2(5) ?
C131 C132 C137 122.7(5) ?
C134 C133 C132 122.4(6) ?
C134 C133 H133 118.8 ?
C132 C133 H133 118.8 ?
C135 C134 C133 117.5(6) ?
C135 C134 C138 122.0(7) ?
C133 C134 C138 120.5(7) ?
C134 C135 C136 122.8(6) ?
C134 C135 H135 118.6 ?
C136 C135 H135 118.6 ?
C131 C136 C135 118.5(5) ?
C131 C136 C139 124.3(5) ?
C135 C136 C139 117.1(5) ?
C132 C137 H13A 109.5 ?
C132 C137 H13B 109.5 ?
H13A C137 H13B 109.5 ?
C132 C137 H13C 109.5 ?
H13A C137 H13C 109.5 ?
H13B C137 H13C 109.5 ?
C134 C138 H13D 109.5 ?
C134 C138 H13E 109.5 ?
H13D C138 H13E 109.5 ?
C134 C138 H13F 109.5 ?
H13D C138 H13F 109.5 ?
H13E C138 H13F 109.5 ?
C136 C139 H13G 109.5 ?
C136 C139 H13H 109.5 ?
H13G C139 H13H 109.5 ?
C136 C139 H13I 109.5 ?
H13G C139 H13I 109.5 ?
H13H C139 H13I 109.5 ?
C211 Sn2 C221 117.38(17) y
C211 Sn2 C231 115.39(18) y
C221 Sn2 C231 114.82(19) y
C211 Sn2 Cl2 99.92(13) y
C221 Sn2 Cl2 102.14(13) y
C231 Sn2 Cl2 103.65(14) y
C212 C211 C216 119.3(4) ?
C212 C211 Sn2 121.6(4) ?
C216 C211 Sn2 118.7(3) ?
C211 C212 C213 119.2(5) ?
C211 C212 C217 123.4(5) ?
C213 C212 C217 117.3(5) ?
C214 C213 C212 121.9(5) ?
C214 C213 H213 119.1 ?
C212 C213 H213 119.1 ?
C215 C214 C213 117.7(5) ?
C215 C214 C218 121.6(5) ?
C213 C214 C218 120.7(5) ?
C214 C215 C216 122.4(5) ?
C214 C215 H215 118.8 ?
C216 C215 H215 118.8 ?
C215 C216 C211 119.2(4) ?
C215 C216 C219 117.3(5) ?
C211 C216 C219 123.5(4) ?
C212 C217 H21A 109.5 ?
C212 C217 H21B 109.5 ?
H21A C217 H21B 109.5 ?
C212 C217 H21C 109.5 ?
H21A C217 H21C 109.5 ?
H21B C217 H21C 109.5 ?
C214 C218 H21D 109.5 ?
C214 C218 H21E 109.5 ?
H21D C218 H21E 109.5 ?
C214 C218 H21F 109.5 ?
H21D C218 H21F 109.5 ?
H21E C218 H21F 109.5 ?
C216 C219 H21G 109.5 ?
C216 C219 H21H 109.5 ?
H21G C219 H21H 109.5 ?
C216 C219 H21I 109.5 ?
H21G C219 H21I 109.5 ?
H21H C219 H21I 109.5 ?
C222 C221 C226 119.0(5) ?
C222 C221 Sn2 122.3(3) ?
C226 C221 Sn2 118.7(4) ?
C223 C222 C221 119.6(5) ?
C223 C222 C227 117.4(5) ?
C221 C222 C227 122.8(5) ?
C222 C223 C224 122.0(6) ?
C222 C223 H223 119.0 ?
C224 C223 H223 119.0 ?
C225 C224 C223 118.2(5) ?
C225 C224 C228 121.0(6) ?
C223 C224 C228 120.7(6) ?
C224 C225 C226 122.4(5) ?
C224 C225 H225 118.8 ?
C226 C225 H225 118.8 ?
C225 C226 C221 118.8(5) ?
C225 C226 C229 118.1(5) ?
C221 C226 C229 123.0(5) ?
C222 C227 H22A 109.5 ?
C222 C227 H22B 109.5 ?
H22A C227 H22B 109.5 ?
C222 C227 H22C 109.5 ?
H22A C227 H22C 109.5 ?
H22B C227 H22C 109.5 ?
C224 C228 H22D 109.5 ?
C224 C228 H22E 109.5 ?
H22D C228 H22E 109.5 ?
C224 C228 H22F 109.5 ?
H22D C228 H22F 109.5 ?
H22E C228 H22F 109.5 ?
C226 C229 H22G 109.5 ?
C226 C229 H22H 109.5 ?
H22G C229 H22H 109.5 ?
C226 C229 H22I 109.5 ?
H22G C229 H22I 109.5 ?
H22H C229 H22I 109.5 ?
C236 C231 C232 119.1(5) ?
C236 C231 Sn2 121.7(4) ?
C232 C231 Sn2 119.3(4) ?
C233 C232 C231 118.6(6) ?
C233 C232 C237 117.6(6) ?
C231 C232 C237 123.8(5) ?
C234 C233 C232 122.8(6) ?
C234 C233 H233 118.6 ?
C232 C233 H233 118.6 ?
C233 C234 C235 117.8(6) ?
C233 C234 C238 120.8(7) ?
C235 C234 C238 121.4(7) ?
C234 C235 C236 122.1(6) ?
C234 C235 H235 118.9 ?
C236 C235 H235 118.9 ?
C235 C236 C231 119.5(6) ?
C235 C236 C239 117.8(6) ?
C231 C236 C239 122.6(5) ?
C232 C237 H23A 109.5 ?
C232 C237 H23B 109.5 ?
H23A C237 H23B 109.5 ?
C232 C237 H23C 109.5 ?
H23A C237 H23C 109.5 ?
H23B C237 H23C 109.5 ?
C234 C238 H23D 109.5 ?
C234 C238 H23E 109.5 ?
H23D C238 H23E 109.5 ?
C234 C238 H23F 109.5 ?
H23D C238 H23F 109.5 ?
H23E C238 H23F 109.5 ?
C236 C239 H23G 109.5 ?
C236 C239 H23H 109.5 ?
H23G C239 H23H 109.5 ?
C236 C239 H23I 109.5 ?
H23G C239 H23I 109.5 ?
H23H C239 H23I 109.5 ?
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
O3 C2 C1 111.2(8) ?
O3 C2 H2A 109.4 ?
C1 C2 H2A 109.4 ?
O3 C2 H2B 109.4 ?
C1 C2 H2B 109.4 ?
H2A C2 H2B 108.0 ?
C2 O3 H3 109.5 ?
C5 C4 H4A 109.5 ?
C5 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
C5 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
O6 C5 C4 111.5(8) ?
O6 C5 H5A 109.3 ?
C4 C5 H5A 109.3 ?
O6 C5 H5B 109.3 ?
C4 C5 H5B 109.3 ?
H5A C5 H5B 108.0 ?
C5 O6 H6 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C131 . 2.156(5) y
Sn1 C121 . 2.168(4) y
Sn1 C111 . 2.169(4) y
Sn1 Cl1 . 2.3898(14) y
C111 C116 . 1.388(6) ?
C111 C112 . 1.395(6) ?
C112 C113 . 1.390(7) ?
C112 C117 . 1.516(7) ?
C113 C114 . 1.371(8) ?
C113 H113 . 0.9300 ?
C114 C115 . 1.370(7) ?
C114 C118 . 1.520(7) ?
C115 C116 . 1.391(6) ?
C115 H115 . 0.9300 ?
C116 C119 . 1.511(6) ?
C117 H11A . 0.9600 ?
C117 H11B . 0.9600 ?
C117 H11C . 0.9600 ?
C118 H11D . 0.9600 ?
C118 H11E . 0.9600 ?
C118 H11F . 0.9600 ?
C119 H11G . 0.9600 ?
C119 H11H . 0.9600 ?
C119 H11I . 0.9600 ?
C121 C126 . 1.396(6) ?
C121 C122 . 1.399(6) ?
C122 C123 . 1.383(6) ?
C122 C127 . 1.516(6) ?
C123 C124 . 1.384(7) ?
C123 H123 . 0.9300 ?
C124 C125 . 1.365(7) ?
C124 C128 . 1.526(6) ?
C125 C126 . 1.376(7) ?
C125 H125 . 0.9300 ?
C126 C129 . 1.511(7) ?
C127 H12A . 0.9600 ?
C127 H12B . 0.9600 ?
C127 H12C . 0.9600 ?
C128 H12D . 0.9600 ?
C128 H12E . 0.9600 ?
C128 H12F . 0.9600 ?
C129 H12G . 0.9600 ?
C129 H12H . 0.9600 ?
C129 H12I . 0.9600 ?
C131 C136 . 1.389(7) ?
C131 C132 . 1.405(7) ?
C132 C133 . 1.383(7) ?
C132 C137 . 1.513(7) ?
C133 C134 . 1.377(8) ?
C133 H133 . 0.9300 ?
C134 C135 . 1.368(8) ?
C134 C138 . 1.517(7) ?
C135 C136 . 1.399(7) ?
C135 H135 . 0.9300 ?
C136 C139 . 1.503(7) ?
C137 H13A . 0.9600 ?
C137 H13B . 0.9600 ?
C137 H13C . 0.9600 ?
C138 H13D . 0.9600 ?
C138 H13E . 0.9600 ?
C138 H13F . 0.9600 ?
C139 H13G . 0.9600 ?
C139 H13H . 0.9600 ?
C139 H13I . 0.9600 ?
Sn2 C211 . 2.149(4) y
Sn2 C221 . 2.155(5) y
Sn2 C231 . 2.160(5) y
Sn2 Cl2 . 2.3884(14) y
C211 C212 . 1.388(6) ?
C211 C216 . 1.408(6) ?
C212 C213 . 1.402(7) ?
C212 C217 . 1.512(7) ?
C213 C214 . 1.390(7) ?
C213 H213 . 0.9300 ?
C214 C215 . 1.372(7) ?
C214 C218 . 1.508(7) ?
C215 C216 . 1.391(6) ?
C215 H215 . 0.9300 ?
C216 C219 . 1.503(6) ?
C217 H21A . 0.9600 ?
C217 H21B . 0.9600 ?
C217 H21C . 0.9600 ?
C218 H21D . 0.9600 ?
C218 H21E . 0.9600 ?
C218 H21F . 0.9600 ?
C219 H21G . 0.9600 ?
C219 H21H . 0.9600 ?
C219 H21I . 0.9600 ?
C221 C222 . 1.402(7) ?
C221 C226 . 1.403(6) ?
C222 C223 . 1.379(7) ?
C222 C227 . 1.514(6) ?
C223 C224 . 1.381(7) ?
C223 H223 . 0.9300 ?
C224 C225 . 1.365(8) ?
C224 C228 . 1.507(7) ?
C225 C226 . 1.395(7) ?
C225 H225 . 0.9300 ?
C226 C229 . 1.521(7) ?
C227 H22A . 0.9600 ?
C227 H22B . 0.9600 ?
C227 H22C . 0.9600 ?
C228 H22D . 0.9600 ?
C228 H22E . 0.9600 ?
C228 H22F . 0.9600 ?
C229 H22G . 0.9600 ?
C229 H22H . 0.9600 ?
C229 H22I . 0.9600 ?
C231 C236 . 1.390(7) ?
C231 C232 . 1.408(7) ?
C232 C233 . 1.391(8) ?
C232 C237 . 1.509(8) ?
C233 C234 . 1.361(9) ?
C233 H233 . 0.9300 ?
C234 C235 . 1.375(9) ?
C234 C238 . 1.520(8) ?
C235 C236 . 1.387(7) ?
C235 H235 . 0.9300 ?
C236 C239 . 1.534(8) ?
C237 H23A . 0.9600 ?
C237 H23B . 0.9600 ?
C237 H23C . 0.9600 ?
C238 H23D . 0.9600 ?
C238 H23E . 0.9600 ?
C238 H23F . 0.9600 ?
C239 H23G . 0.9600 ?
C239 H23H . 0.9600 ?
C239 H23I . 0.9600 ?
C1 C2 . 1.508(5) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 O3 . 1.425(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
O3 H3 . 0.8200 ?
C4 C5 . 1.511(5) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 O6 . 1.421(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
O6 H6 . 0.8200 ?
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
C131 Sn1 C111 C116 117.3(4)
C121 Sn1 C111 C116 -23.9(4)
Cl1 Sn1 C111 C116 -131.6(4)
C131 Sn1 C111 C112 -63.9(4)
C121 Sn1 C111 C112 155.0(3)
Cl1 Sn1 C111 C112 47.2(4)
C116 C111 C112 C113 3.3(7)
Sn1 C111 C112 C113 -175.5(3)
C116 C111 C112 C117 -175.2(5)
Sn1 C111 C112 C117 6.0(6)
C111 C112 C113 C114 -0.5(7)
C117 C112 C113 C114 178.0(5)
C112 C113 C114 C115 -1.1(8)
C112 C113 C114 C118 -178.7(5)
C113 C114 C115 C116 0.1(8)
C118 C114 C115 C116 177.7(5)
C112 C111 C116 C115 -4.4(7)
Sn1 C111 C116 C115 174.4(3)
C112 C111 C116 C119 172.3(5)
Sn1 C111 C116 C119 -8.9(7)
C114 C115 C116 C111 2.7(8)
C114 C115 C116 C119 -174.2(5)
C131 Sn1 C121 C126 -14.3(4)
C111 Sn1 C121 C126 126.5(4)
Cl1 Sn1 C121 C126 -124.1(3)
C131 Sn1 C121 C122 162.2(3)
C111 Sn1 C121 C122 -56.9(4)
Cl1 Sn1 C121 C122 52.5(3)
C126 C121 C122 C123 4.0(7)
Sn1 C121 C122 C123 -172.7(3)
C126 C121 C122 C127 -175.4(4)
Sn1 C121 C122 C127 8.0(6)
C121 C122 C123 C124 1.3(7)
C127 C122 C123 C124 -179.3(4)
C122 C123 C124 C125 -5.0(7)
C122 C123 C124 C128 175.4(4)
C123 C124 C125 C126 3.4(7)
C128 C124 C125 C126 -177.0(5)
C124 C125 C126 C121 1.7(7)
C124 C125 C126 C129 -177.2(5)
C122 C121 C126 C125 -5.5(7)
Sn1 C121 C126 C125 171.0(3)
C122 C121 C126 C129 173.4(5)
Sn1 C121 C126 C129 -10.1(6)
C121 Sn1 C131 C136 -60.4(4)
C111 Sn1 C131 C136 158.8(4)
Cl1 Sn1 C131 C136 47.7(4)
C121 Sn1 C131 C132 120.5(4)
C111 Sn1 C131 C132 -20.3(5)
Cl1 Sn1 C131 C132 -131.4(4)
C136 C131 C132 C133 -3.6(8)
Sn1 C131 C132 C133 175.5(4)
C136 C131 C132 C137 174.9(5)
Sn1 C131 C132 C137 -6.1(7)
C131 C132 C133 C134 1.6(9)
C137 C132 C133 C134 -176.9(6)
C132 C133 C134 C135 0.8(9)
C132 C133 C134 C138 -179.4(6)
C133 C134 C135 C136 -1.4(10)
C138 C134 C135 C136 178.9(6)
C132 C131 C136 C135 3.1(8)
Sn1 C131 C136 C135 -176.0(4)
C132 C131 C136 C139 -176.0(5)
Sn1 C131 C136 C139 4.9(7)
C134 C135 C136 C131 -0.6(9)
C134 C135 C136 C139 178.6(6)
C221 Sn2 C211 C212 -126.7(4)
C231 Sn2 C211 C212 13.5(4)
Cl2 Sn2 C211 C212 123.9(4)
C221 Sn2 C211 C216 60.0(4)
C231 Sn2 C211 C216 -159.7(3)
Cl2 Sn2 C211 C216 -49.3(4)
C216 C211 C212 C213 5.2(7)
Sn2 C211 C212 C213 -168.1(3)
C216 C211 C212 C217 -173.7(5)
Sn2 C211 C212 C217 13.1(7)
C211 C212 C213 C214 -1.8(7)
C217 C212 C213 C214 177.1(5)
C212 C213 C214 C215 -3.1(7)
C212 C213 C214 C218 175.9(5)
C213 C214 C215 C216 4.6(7)
C218 C214 C215 C216 -174.4(5)
C214 C215 C216 C211 -1.3(7)
C214 C215 C216 C219 178.9(5)
C212 C211 C216 C215 -3.7(7)
Sn2 C211 C216 C215 169.7(3)
C212 C211 C216 C219 176.0(5)
Sn2 C211 C216 C219 -10.5(6)
C211 Sn2 C221 C222 21.0(5)
C231 Sn2 C221 C222 -119.5(4)
Cl2 Sn2 C221 C222 129.1(4)
C211 Sn2 C221 C226 -158.3(3)
C231 Sn2 C221 C226 61.1(4)
Cl2 Sn2 C221 C226 -50.3(4)
C226 C221 C222 C223 2.1(7)
Sn2 C221 C222 C223 -177.3(4)
C226 C221 C222 C227 -173.9(5)
Sn2 C221 C222 C227 6.7(7)
C221 C222 C223 C224 -1.4(8)
C227 C222 C223 C224 174.8(5)
C222 C223 C224 C225 0.2(8)
C222 C223 C224 C228 -177.8(5)
C223 C224 C225 C226 0.4(8)
C228 C224 C225 C226 178.4(5)
C224 C225 C226 C221 0.3(8)
C224 C225 C226 C229 -177.8(5)
C222 C221 C226 C225 -1.5(7)
Sn2 C221 C226 C225 177.8(4)
C222 C221 C226 C229 176.5(5)
Sn2 C221 C226 C229 -4.1(6)
C211 Sn2 C231 C236 -119.9(4)
C221 Sn2 C231 C236 21.4(5)
Cl2 Sn2 C231 C236 132.0(4)
C211 Sn2 C231 C232 61.3(5)
C221 Sn2 C231 C232 -157.4(4)
Cl2 Sn2 C231 C232 -46.8(4)
C236 C231 C232 C233 -1.1(8)
Sn2 C231 C232 C233 177.8(4)
C236 C231 C232 C237 175.5(6)
Sn2 C231 C232 C237 -5.7(8)
C231 C232 C233 C234 -2.5(10)
C237 C232 C233 C234 -179.2(6)
C232 C233 C234 C235 4.8(10)
C232 C233 C234 C238 -178.0(6)
C233 C234 C235 C236 -3.8(10)
C238 C234 C235 C236 179.0(6)
C234 C235 C236 C231 0.5(9)
C234 C235 C236 C239 177.1(6)
C232 C231 C236 C235 2.0(8)
Sn2 C231 C236 C235 -176.8(4)
C232 C231 C236 C239 -174.5(5)
Sn2 C231 C236 C239 6.7(7)
