#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:59:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178543 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/49/4064901.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_4064901
loop_
_publ_author_name
'Summerscales, Owen T.'
'Olmstead, Marilyn M.'
'Power, Philip P.'
_publ_section_title
;
 Tethered Heavy Dicarbene Analogues: Synthesis and Structure of
 Ditetryldiyl Ethers (Ar′E)2(μ-O) (E = Ge, Sn; Ar′ =
 C6H3-2,6-(C6H3-2,6-iPr2)2)
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3468
_journal_paper_doi               10.1021/om2004018
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C88 H106 O1.63 Sn2'
_chemical_formula_sum            'C88 H106 O1.63 Sn2'
_chemical_formula_weight         1427.19
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                111.263(2)
_cell_angle_beta                 103.040(2)
_cell_angle_gamma                102.296(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9117(8)
_cell_length_b                   13.3946(4)
_cell_length_c                   13.7183(5)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      2.60
_cell_volume                     1879.52(16)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'Apex2 (2010-11.3) (Bruker, 2010)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29740
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_correction_T_min  0.8537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             747
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         11380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.6891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                10351
_reflns_number_total             11380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2004018_si_002.cif
_cod_data_source_block           ots14
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        1879.52(15)
_cod_database_code               4064901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sn1 Sn 0.385268(19) 0.372011(16) 0.435864(19) 0.02076(4) Uani 0.82 1 d P .
Sn2 Sn 0.35198(9) 0.33918(7) 0.41809(8) 0.02178(17) Uani 0.19 1 d P .
O1 O 0.46543(13) 0.52624(11) 0.58439(11) 0.0231(3) Uani 0.63 1 d P 1
O2 O 0.4524(6) 0.4984(5) 0.4823(6) 0.0461(15) Uani 0.19 1 d P 2
C1 C 0.48477(10) 0.27022(9) 0.49321(9) 0.01674(18) Uani 1 1 d . .
C2 C 0.54685(9) 0.20966(9) 0.43043(8) 0.01499(17) Uani 1 1 d . .
C3 C 0.60193(9) 0.13984(9) 0.46404(9) 0.01648(18) Uani 1 1 d . .
H3 H 0.6435 0.0994 0.4210 0.020 Uiso 1 1 calc R .
C4 C 0.59612(10) 0.12935(9) 0.56018(9) 0.01756(19) Uani 1 1 d . .
H4 H 0.6354 0.0834 0.5838 0.021 Uiso 1 1 calc R .
C5 C 0.53248(10) 0.18654(9) 0.62159(9) 0.01773(19) Uani 1 1 d . .
H5 H 0.5271 0.1783 0.6865 0.021 Uiso 1 1 calc R .
C6 C 0.47645(9) 0.25588(9) 0.58833(8) 0.01618(18) Uani 1 1 d . .
C7 C 0.40055(11) 0.31091(10) 0.64995(9) 0.0205(2) Uani 1 1 d . .
C8 C 0.45572(13) 0.41380(10) 0.74712(11) 0.0263(2) Uani 1 1 d . .
C9 C 0.38081(16) 0.46382(12) 0.79992(13) 0.0362(3) Uani 1 1 d . .
H9 H 0.4166 0.5331 0.8653 0.043 Uiso 1 1 calc R .
C10 C 0.25571(16) 0.41388(14) 0.75830(14) 0.0400(4) Uani 1 1 d . .
H10 H 0.2063 0.4492 0.7949 0.048 Uiso 1 1 calc R .
C11 C 0.20221(14) 0.31303(15) 0.66393(13) 0.0363(3) Uani 1 1 d . .
H11 H 0.1161 0.2793 0.6365 0.044 Uiso 1 1 calc R .
C12 C 0.27286(11) 0.25935(12) 0.60778(10) 0.0265(2) Uani 1 1 d . .
C13 C 0.59349(14) 0.46919(11) 0.79508(12) 0.0336(3) Uani 1 1 d . .
H13 H 0.6271 0.4414 0.7335 0.040 Uiso 1 1 calc R .
C14 C 0.6348(2) 0.59901(13) 0.84349(17) 0.0578(6) Uani 1 1 d . .
H14A H 0.5914 0.6221 0.7900 0.087 Uiso 1 1 calc R .
H14B H 0.7227 0.6284 0.8588 0.087 Uiso 1 1 calc R .
H14C H 0.6165 0.6295 0.9125 0.087 Uiso 1 1 calc R .
C15 C 0.64878(16) 0.43386(15) 0.88408(14) 0.0447(4) Uani 1 1 d . .
H15A H 0.6289 0.3513 0.8516 0.067 Uiso 1 1 calc R .
H15B H 0.6154 0.4579 0.9446 0.067 Uiso 1 1 calc R .
H15C H 0.7375 0.4697 0.9131 0.067 Uiso 1 1 calc R .
C16 C 0.21210(11) 0.14458(14) 0.50783(11) 0.0322(3) Uani 1 1 d . .
H16B H 0.2713 0.1315 0.4670 0.039 Uiso 1 1 calc R .
C17 C 0.09619(15) 0.13822(19) 0.42682(16) 0.0541(5) Uani 1 1 d . .
H17A H 0.0651 0.0650 0.3615 0.081 Uiso 1 1 calc R .
H17B H 0.1146 0.1994 0.4038 0.081 Uiso 1 1 calc R .
H17C H 0.0345 0.1463 0.4632 0.081 Uiso 1 1 calc R .
C18 C 0.18591(14) 0.05085(14) 0.54603(12) 0.0373(3) Uani 1 1 d . .
H18B H 0.2621 0.0530 0.5937 0.056 Uiso 1 1 calc R .
H18C H 0.1496 -0.0229 0.4812 0.056 Uiso 1 1 calc R .
H18D H 0.1292 0.0623 0.5877 0.056 Uiso 1 1 calc R .
C19 C 0.55223(9) 0.21597(9) 0.32436(8) 0.01564(18) Uani 1 1 d . .
C20 C 0.45073(10) 0.15329(9) 0.22615(9) 0.01829(19) Uani 1 1 d . .
C21 C 0.46080(11) 0.15553(11) 0.12721(9) 0.0228(2) Uani 1 1 d . .
H21 H 0.3929 0.1140 0.0608 0.027 Uiso 1 1 calc R .
C22 C 0.56854(11) 0.21752(11) 0.12489(9) 0.0236(2) Uani 1 1 d . .
H22 H 0.5746 0.2167 0.0568 0.028 Uiso 1 1 calc R .
C23 C 0.66758(11) 0.28073(10) 0.22178(9) 0.0211(2) Uani 1 1 d . .
H23 H 0.7406 0.3238 0.2196 0.025 Uiso 1 1 calc R .
C24 C 0.66112(10) 0.28176(9) 0.32272(9) 0.01705(18) Uani 1 1 d . .
C25 C 0.33428(10) 0.07671(10) 0.22394(9) 0.0217(2) Uani 1 1 d . .
H25 H 0.3317 0.1048 0.3014 0.026 Uiso 1 1 calc R .
C26 C 0.21832(11) 0.07894(14) 0.15001(12) 0.0330(3) Uani 1 1 d . .
H26A H 0.2197 0.1575 0.1714 0.049 Uiso 1 1 calc R .
H26B H 0.1469 0.0360 0.1590 0.049 Uiso 1 1 calc R .
H26C H 0.2142 0.0448 0.0723 0.049 Uiso 1 1 calc R .
C27 C 0.33796(12) -0.04464(11) 0.18869(12) 0.0304(3) Uani 1 1 d . .
H27A H 0.4092 -0.0451 0.2407 0.046 Uiso 1 1 calc R .
H27B H 0.3434 -0.0736 0.1139 0.046 Uiso 1 1 calc R .
H27C H 0.2636 -0.0928 0.1890 0.046 Uiso 1 1 calc R .
C28 C 0.77083(10) 0.35218(10) 0.42787(9) 0.0211(2) Uani 1 1 d . .
H28B H 0.7416 0.3627 0.4927 0.025 Uiso 1 1 calc R .
C29 C 0.86553(11) 0.29143(11) 0.43565(11) 0.0280(2) Uani 1 1 d . .
H29B H 0.8274 0.2171 0.4320 0.042 Uiso 1 1 calc R .
H29C H 0.9327 0.3368 0.5061 0.042 Uiso 1 1 calc R .
H29D H 0.8971 0.2815 0.3739 0.042 Uiso 1 1 calc R .
C30 C 0.83130(13) 0.47002(10) 0.43720(11) 0.0287(3) Uani 1 1 d . .
H30A H 0.7694 0.5063 0.4260 0.043 Uiso 1 1 calc R .
H30B H 0.8706 0.4626 0.3806 0.043 Uiso 1 1 calc R .
H30C H 0.8926 0.5164 0.5110 0.043 Uiso 1 1 calc R .
C31 C 0.81643(12) 0.84961(12) 0.14000(11) 0.0296(3) Uani 1 1 d . .
C32 C 0.70156(12) 0.80338(11) 0.14270(10) 0.0273(2) Uani 1 1 d . .
H32A H 0.6759 0.7273 0.1333 0.033 Uiso 1 1 calc R .
C33 C 0.62404(11) 0.86739(11) 0.15906(10) 0.0251(2) Uani 1 1 d . .
H33A H 0.5456 0.8346 0.1601 0.030 Uiso 1 1 calc R .
C34 C 0.66030(12) 0.97875(11) 0.17384(10) 0.0267(2) Uani 1 1 d . .
H34A H 0.6073 1.0225 0.1855 0.032 Uiso 1 1 calc R .
C35 C 0.77479(13) 1.02574(11) 0.17148(10) 0.0291(3) Uani 1 1 d . .
H35A H 0.8006 1.1021 0.1817 0.035 Uiso 1 1 calc R .
C36 C 0.85150(12) 0.96118(12) 0.15412(10) 0.0296(3) Uani 1 1 d . .
H36A H 0.9294 0.9938 0.1518 0.035 Uiso 1 1 calc R .
C37 C 0.90159(18) 0.78087(18) 0.12336(17) 0.0517(4) Uani 1 1 d . .
H37A H 0.8593 0.7027 0.1079 0.078 Uiso 1 1 calc R .
H37B H 0.9729 0.8139 0.1907 0.078 Uiso 1 1 calc R .
H37C H 0.9279 0.7814 0.0607 0.078 Uiso 1 1 calc R .
C38 C 0.05240(12) 0.50514(12) 0.19829(11) 0.0281(2) Uani 1 1 d . .
C39 C 0.08928(13) 0.43532(13) 0.24401(12) 0.0335(3) Uani 1 1 d . .
H39A H 0.1571 0.4674 0.3103 0.040 Uiso 1 1 calc R .
C40 C 0.02854(14) 0.31961(13) 0.19431(13) 0.0361(3) Uani 1 1 d . .
H40A H 0.0551 0.2732 0.2266 0.043 Uiso 1 1 calc R .
C41 C -0.07105(14) 0.27138(13) 0.09748(13) 0.0358(3) Uani 1 1 d . .
H41A H -0.1130 0.1922 0.0634 0.043 Uiso 1 1 calc R .
C42 C -0.10862(13) 0.33995(13) 0.05113(12) 0.0337(3) Uani 1 1 d . .
H42A H -0.1767 0.3076 -0.0151 0.040 Uiso 1 1 calc R .
C43 C -0.04739(12) 0.45565(12) 0.10083(11) 0.0291(3) Uani 1 1 d . .
H43A H -0.0738 0.5017 0.0680 0.035 Uiso 1 1 calc R .
C44 C 0.11698(15) 0.63114(13) 0.25268(14) 0.0399(3) Uani 1 1 d . .
H44A H 0.2014 0.6474 0.2968 0.060 Uiso 1 1 calc R .
H44B H 0.0752 0.6692 0.3011 0.060 Uiso 1 1 calc R .
H44C H 0.1164 0.6587 0.1955 0.060 Uiso 1 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
O2 Sn1 O1 41.7(2) 2_666 .
O2 Sn1 O1 35.4(2) 2_666 2_666
O1 Sn1 O1 73.03(5) . 2_666
O2 Sn1 C1 85.59(17) 2_666 .
O1 Sn1 C1 97.55(5) . .
O1 Sn1 C1 96.83(5) 2_666 .
O2 Sn2 C1 99.9(2) . .
O2 Sn2 O2 25.3(3) . 2_666
C1 Sn2 O2 75.24(14) . 2_666
O2 Sn2 O1 36.1(2) . 2_666
C1 Sn2 O1 86.12(5) . 2_666
O2 Sn2 O1 29.33(17) 2_666 2_666
Sn1 O1 Sn1 106.97(5) . 2_666
Sn1 O1 Sn2 113.00(6) . 2_666
Sn1 O1 Sn2 6.10(3) 2_666 2_666
O2 O2 Sn2 106.0(6) 2_666 .
O2 O2 Sn1 47.0(5) 2_666 2_666
Sn2 O2 Sn1 153.1(4) . 2_666
O2 O2 Sn2 48.6(5) 2_666 2_666
Sn2 O2 Sn2 154.7(3) . 2_666
Sn1 O2 Sn2 1.61(4) 2_666 2_666
C2 C1 C6 118.35(9) . .
C2 C1 Sn1 121.41(7) . .
C6 C1 Sn1 119.93(7) . .
C2 C1 Sn2 120.57(8) . .
C6 C1 Sn2 118.00(8) . .
Sn1 C1 Sn2 11.925(18) . .
C3 C2 C1 120.57(9) . .
C3 C2 C19 118.61(9) . .
C1 C2 C19 120.80(9) . .
C4 C3 C2 120.35(9) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 119.70(10) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 120.39(9) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 120.59(9) . .
C5 C6 C7 120.30(9) . .
C1 C6 C7 119.02(9) . .
C12 C7 C8 120.56(11) . .
C12 C7 C6 118.84(11) . .
C8 C7 C6 120.59(11) . .
C9 C8 C7 118.55(13) . .
C9 C8 C13 120.24(12) . .
C7 C8 C13 121.21(10) . .
C10 C9 C8 120.97(14) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C11 C10 C9 120.35(12) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 121.05(14) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C7 118.53(13) . .
C11 C12 C16 119.92(12) . .
C7 C12 C16 121.45(11) . .
C8 C13 C15 110.86(11) . .
C8 C13 C14 113.61(14) . .
C15 C13 C14 109.22(14) . .
C8 C13 H13 107.6 . .
C15 C13 H13 107.6 . .
C14 C13 H13 107.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 C18 110.09(11) . .
C12 C16 C17 113.24(14) . .
C18 C16 C17 110.68(12) . .
C12 C16 H16B 107.5 . .
C18 C16 H16B 107.5 . .
C17 C16 H16B 107.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C18 H18D 109.5 . .
H18B C18 H18D 109.5 . .
H18C C18 H18D 109.5 . .
C20 C19 C24 120.28(9) . .
C20 C19 C2 120.16(9) . .
C24 C19 C2 119.51(9) . .
C21 C20 C19 118.90(10) . .
C21 C20 C25 119.43(10) . .
C19 C20 C25 121.51(9) . .
C22 C21 C20 120.88(11) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 120.20(10) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C24 120.81(10) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C19 118.89(10) . .
C23 C24 C28 119.77(10) . .
C19 C24 C28 121.33(9) . .
C20 C25 C26 113.16(10) . .
C20 C25 C27 110.05(9) . .
C26 C25 C27 110.72(11) . .
C20 C25 H25 107.6 . .
C26 C25 H25 107.6 . .
C27 C25 H25 107.6 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 C29 111.42(10) . .
C24 C28 C30 112.38(10) . .
C29 C28 C30 109.53(10) . .
C24 C28 H28B 107.8 . .
C29 C28 H28B 107.8 . .
C30 C28 H28B 107.8 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C29 H29D 109.5 . .
H29B C29 H29D 109.5 . .
H29C C29 H29D 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C32 118.38(12) . .
C36 C31 C37 120.71(14) . .
C32 C31 C37 120.91(14) . .
C33 C32 C31 120.64(12) . .
C33 C32 H32A 119.7 . .
C31 C32 H32A 119.7 . .
C34 C33 C32 120.48(12) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C33 C34 C35 119.34(12) . .
C33 C34 H34A 120.3 . .
C35 C34 H34A 120.3 . .
C34 C35 C36 119.99(12) . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C35 C36 C31 121.17(12) . .
C35 C36 H36A 119.4 . .
C31 C36 H36A 119.4 . .
C31 C37 H37A 109.5 . .
C31 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C31 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C43 C38 C39 118.21(13) . .
C43 C38 C44 120.45(13) . .
C39 C38 C44 121.33(13) . .
C40 C39 C38 121.06(13) . .
C40 C39 H39A 119.5 . .
C38 C39 H39A 119.5 . .
C39 C40 C41 120.18(14) . .
C39 C40 H40A 119.9 . .
C41 C40 H40A 119.9 . .
C42 C41 C40 119.31(14) . .
C42 C41 H41A 120.3 . .
C40 C41 H41A 120.3 . .
C41 C42 C43 120.38(13) . .
C41 C42 H42A 119.8 . .
C43 C42 H42A 119.8 . .
C42 C43 C38 120.85(13) . .
C42 C43 H43A 119.6 . .
C38 C43 H43A 119.6 . .
C38 C44 H44A 109.5 . .
C38 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C38 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O2 2.047(6) 2_666
Sn1 O1 2.1354(14) .
Sn1 O1 2.1360(13) 2_666
Sn1 C1 2.2200(11) .
Sn2 O2 1.957(6) .
Sn2 C1 2.2348(15) .
Sn2 O2 2.506(7) 2_666
Sn2 O1 2.5276(16) 2_666
O1 Sn1 2.1360(13) 2_666
O1 Sn2 2.5276(16) 2_666
O2 O2 1.115(14) 2_666
O2 Sn1 2.047(6) 2_666
O2 Sn2 2.506(6) 2_666
C1 C2 1.4081(14) .
C1 C6 1.4076(14) .
C2 C3 1.3982(14) .
C2 C19 1.5025(14) .
C3 C4 1.3912(14) .
C3 H3 0.9500 .
C4 C5 1.3924(15) .
C4 H4 0.9500 .
C5 C6 1.3965(15) .
C5 H5 0.9500 .
C6 C7 1.5008(14) .
C7 C12 1.4110(17) .
C7 C8 1.4123(18) .
C8 C9 1.4015(17) .
C8 C13 1.522(2) .
C9 C10 1.381(2) .
C9 H9 0.9500 .
C10 C11 1.378(2) .
C10 H10 0.9500 .
C11 C12 1.4024(17) .
C11 H11 0.9500 .
C12 C16 1.522(2) .
C13 C15 1.529(2) .
C13 C14 1.535(2) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.527(2) .
C16 C17 1.529(2) .
C16 H16B 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18 H18D 0.9800 .
C19 C20 1.4121(15) .
C19 C24 1.4142(14) .
C20 C21 1.3997(15) .
C20 C25 1.5263(15) .
C21 C22 1.3860(16) .
C21 H21 0.9500 .
C22 C23 1.3878(17) .
C22 H22 0.9500 .
C23 C24 1.3993(15) .
C23 H23 0.9500 .
C24 C28 1.5218(15) .
C25 C26 1.5313(17) .
C25 C27 1.5322(18) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.5316(18) .
C28 C30 1.5343(16) .
C28 H28B 1.0000 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29 H29D 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.390(2) .
C31 C32 1.3913(19) .
C31 C37 1.510(2) .
C32 C33 1.3889(18) .
C32 H32A 0.9500 .
C33 C34 1.3853(18) .
C33 H33A 0.9500 .
C34 C35 1.3879(19) .
C34 H34A 0.9500 .
C35 C36 1.387(2) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C43 1.3943(19) .
C38 C39 1.392(2) .
C38 C44 1.507(2) .
C39 C40 1.387(2) .
C39 H39A 0.9500 .
C40 C41 1.389(2) .
C40 H40A 0.9500 .
C41 C42 1.385(2) .
C41 H41A 0.9500 .
C42 C43 1.388(2) .
C42 H42A 0.9500 .
C43 H43A 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 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_4
O2 Sn1 O1 Sn1 20.2(3) 2_666 2_666
O1 Sn1 O1 Sn1 0.0 2_666 2_666
C1 Sn1 O1 Sn1 94.88(6) . 2_666
O2 Sn1 O1 Sn2 19.3(3) 2_666 2_666
O1 Sn1 O1 Sn2 -0.95(3) 2_666 2_666
C1 Sn1 O1 Sn2 93.92(6) . 2_666
C1 Sn2 O2 O2 13.4(9) . 2_666
O1 Sn2 O2 O2 -55.8(7) 2_666 2_666
C1 Sn2 O2 Sn1 13.4(9) . 2_666
O2 Sn2 O2 Sn1 -0.06(7) 2_666 2_666
O1 Sn2 O2 Sn1 -55.9(7) 2_666 2_666
C1 Sn2 O2 Sn2 13.4(9) . 2_666
O2 Sn2 O2 Sn2 0.000(1) 2_666 2_666
O1 Sn2 O2 Sn2 -55.8(7) 2_666 2_666
O2 Sn1 C1 C2 -88.6(2) 2_666 .
O1 Sn1 C1 C2 -128.65(9) . .
O1 Sn1 C1 C2 -54.95(9) 2_666 .
O2 Sn1 C1 C6 97.9(2) 2_666 .
O1 Sn1 C1 C6 57.81(9) . .
O1 Sn1 C1 C6 131.51(9) 2_666 .
O2 Sn1 C1 Sn2 -178.1(3) 2_666 .
O1 Sn1 C1 Sn2 141.79(17) . .
O1 Sn1 C1 Sn2 -144.51(17) 2_666 .
O2 Sn2 C1 C2 -101.9(2) . .
O2 Sn2 C1 C2 -96.03(19) 2_666 .
O1 Sn2 C1 C2 -68.39(9) 2_666 .
O2 Sn2 C1 C6 98.3(2) . .
O2 Sn2 C1 C6 104.14(19) 2_666 .
O1 Sn2 C1 C6 131.79(9) 2_666 .
O2 Sn2 C1 Sn1 -4.3(2) . .
O2 Sn2 C1 Sn1 1.6(2) 2_666 .
O1 Sn2 C1 Sn1 29.23(15) 2_666 .
C6 C1 C2 C3 -1.95(15) . .
Sn1 C1 C2 C3 -175.59(8) . .
Sn2 C1 C2 C3 -161.70(8) . .
C6 C1 C2 C19 176.26(9) . .
Sn1 C1 C2 C19 2.62(13) . .
Sn2 C1 C2 C19 16.51(13) . .
C1 C2 C3 C4 -0.03(15) . .
C19 C2 C3 C4 -178.27(9) . .
C2 C3 C4 C5 1.61(16) . .
C3 C4 C5 C6 -1.17(16) . .
C4 C5 C6 C1 -0.85(16) . .
C4 C5 C6 C7 175.67(10) . .
C2 C1 C6 C5 2.38(16) . .
Sn1 C1 C6 C5 176.12(8) . .
Sn2 C1 C6 C5 162.66(8) . .
C2 C1 C6 C7 -174.18(10) . .
Sn1 C1 C6 C7 -0.45(14) . .
Sn2 C1 C6 C7 -13.90(13) . .
C5 C6 C7 C12 -97.62(13) . .
C1 C6 C7 C12 78.95(13) . .
C5 C6 C7 C8 83.74(14) . .
C1 C6 C7 C8 -99.69(13) . .
C12 C7 C8 C9 -0.57(17) . .
C6 C7 C8 C9 178.05(11) . .
C12 C7 C8 C13 178.66(11) . .
C6 C7 C8 C13 -2.73(17) . .
C7 C8 C9 C10 0.09(19) . .
C13 C8 C9 C10 -179.14(12) . .
C8 C9 C10 C11 0.4(2) . .
C9 C10 C11 C12 -0.4(2) . .
C10 C11 C12 C7 -0.05(19) . .
C10 C11 C12 C16 176.33(12) . .
C8 C7 C12 C11 0.55(17) . .
C6 C7 C12 C11 -178.09(10) . .
C8 C7 C12 C16 -175.77(11) . .
C6 C7 C12 C16 5.59(16) . .
C9 C8 C13 C15 85.16(15) . .
C7 C8 C13 C15 -94.05(14) . .
C9 C8 C13 C14 -38.28(18) . .
C7 C8 C13 C14 142.51(13) . .
C11 C12 C16 C18 -79.39(15) . .
C7 C12 C16 C18 96.88(13) . .
C11 C12 C16 C17 45.10(17) . .
C7 C12 C16 C17 -138.63(12) . .
C3 C2 C19 C20 100.34(12) . .
C1 C2 C19 C20 -77.90(13) . .
C3 C2 C19 C24 -77.32(13) . .
C1 C2 C19 C24 104.44(12) . .
C24 C19 C20 C21 1.39(16) . .
C2 C19 C20 C21 -176.26(10) . .
C24 C19 C20 C25 176.78(10) . .
C2 C19 C20 C25 -0.86(15) . .
C19 C20 C21 C22 0.37(17) . .
C25 C20 C21 C22 -175.13(11) . .
C20 C21 C22 C23 -1.52(19) . .
C21 C22 C23 C24 0.91(18) . .
C22 C23 C24 C19 0.83(17) . .
C22 C23 C24 C28 -179.74(11) . .
C20 C19 C24 C23 -1.97(16) . .
C2 C19 C24 C23 175.69(10) . .
C20 C19 C24 C28 178.60(10) . .
C2 C19 C24 C28 -3.74(15) . .
C21 C20 C25 C26 -42.56(15) . .
C19 C20 C25 C26 142.06(11) . .
C21 C20 C25 C27 81.90(13) . .
C19 C20 C25 C27 -93.47(13) . .
C23 C24 C28 C29 -80.09(13) . .
C19 C24 C28 C29 99.33(12) . .
C23 C24 C28 C30 43.27(14) . .
C19 C24 C28 C30 -137.31(11) . .
C36 C31 C32 C33 0.04(19) . .
C37 C31 C32 C33 179.40(13) . .
C31 C32 C33 C34 -0.51(19) . .
C32 C33 C34 C35 0.40(18) . .
C33 C34 C35 C36 0.18(19) . .
C34 C35 C36 C31 -0.66(19) . .
C32 C31 C36 C35 0.54(19) . .
C37 C31 C36 C35 -178.82(14) . .
C43 C38 C39 C40 -0.1(2) . .
C44 C38 C39 C40 179.19(13) . .
C38 C39 C40 C41 -0.2(2) . .
C39 C40 C41 C42 0.2(2) . .
C40 C41 C42 C43 0.0(2) . .
C41 C42 C43 C38 -0.3(2) . .
C39 C38 C43 C42 0.33(19) . .
C44 C38 C43 C42 -178.96(13) . .
