#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/40/2204058.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_2204058
loop_
_publ_author_name
Sadiq-ur-Rehman
'Ly, Hanh Vien'
'Ali, Saqib'
'Badshah, Amin'
'Parvez, Masood'
_publ_section_title
Bis[2,3-bis(4-chlorophenyl)propenoato-κ²O:O']di-n-butyltin(IV)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1144
_journal_page_last               m1146
_journal_paper_doi               10.1107/S1600536804017039
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Sn (C4 H9)2 (C15 H9 Cl2 O2)2]'
_chemical_formula_moiety         'C38 H36 Cl4 O4 Sn'
_chemical_formula_sum            'C38 H36 Cl4 O4 Sn'
_chemical_formula_weight         817.16
_chemical_melting_point          380.0(10)
_chemical_name_common
;
Bis[2,3-bis(4-chlorophenyl)propenoato-κ²O:O']di-n-butyltin(IV)
;
_chemical_name_systematic
;
Bis[2,3-bis(4-chlorophenyl)propenoato-κ²O:O']di-n-butyltin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.696(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.877(2)
_cell_length_b                   21.552(3)
_cell_length_c                   14.817(2)
_cell_measurement_reflns_used    16543
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3791.1(10)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' ω and φ '
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16543
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.065P)²+1.86P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.116
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                5271
_reflns_number_total             8637
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6244.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '379-381 K' was changed to
'380.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '379-381 K' was changed to
'380.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204058
_cod_database_fobs_code          2204058
loop_
_symmetry_equiv_pos_as_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_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 0.11161(2) 0.404182(12) -0.032922(17) 0.05983(13) Uani d . 1 C . Sn
Cl1 0.01424(18) 0.79137(6) -0.24056(10) 0.1272(6) Uani d . 1 . . Cl
Cl2 0.20155(15) 0.55710(8) -0.71828(8) 0.1151(5) Uani d . 1 . . Cl
Cl3 0.5122(14) 0.1529(4) 0.3536(8) 0.125(3) Uani d P 0.57(4) A 1 Cl
Cl3' 0.559(3) 0.178(2) 0.3346(10) 0.175(10) Uani d P 0.43(4) A 2 Cl
Cl4 0.56336(15) -0.01017(8) -0.20322(12) 0.1271(6) Uani d . 1 . . Cl
O1 0.1253(3) 0.42651(13) -0.17042(17) 0.0688(7) Uani d . 1 . . O
O2 0.0327(2) 0.50347(12) -0.11038(17) 0.0664(7) Uani d . 1 . . O
O3 0.2083(3) 0.32843(13) -0.07302(19) 0.0777(8) Uani d . 1 . . O
O4 0.2064(3) 0.32226(14) 0.0749(2) 0.0845(9) Uani d . 1 . . O
C1 -0.0529(4) 0.3696(2) -0.0206(3) 0.0793(12) Uani d . 1 . . C
H1A -0.0856 0.3900 0.0308 0.095 Uiso calc R 1 . . H
H1B -0.0964 0.3825 -0.0738 0.095 Uiso calc R 1 . . H
C2 -0.0695(5) 0.3017(2) -0.0095(3) 0.0886(14) Uani d . 1 . . C
H2A -0.0348 0.2886 0.0474 0.106 Uiso calc R 1 . . H
H2B -0.0326 0.2800 -0.0577 0.106 Uiso calc R 1 . . H
C3 -0.1987(5) 0.2839(3) -0.0111(5) 0.123(2) Uani d . 1 . . C
H3A -0.2360 0.3081 0.0343 0.147 Uiso calc R 1 . . H
H3B -0.2318 0.2951 -0.0695 0.147 Uiso calc R 1 . . H
C4 -0.2197(7) 0.2208(3) 0.0045(6) 0.167(3) Uani d . 1 . . C
H4A -0.1762 0.1961 -0.0356 0.250 Uiso calc R 1 . . H
H4B -0.2984 0.2124 -0.0061 0.250 Uiso calc R 1 . . H
H4C -0.1990 0.2108 0.0659 0.250 Uiso calc R 1 . . H
C5 0.2250(4) 0.4661(2) 0.0351(3) 0.0782(12) Uani d D 1 . . C
H5A 0.1822 0.4963 0.0685 0.094 Uiso calc R 1 B 1 H
H5B 0.2714 0.4429 0.0782 0.094 Uiso calc R 1 B 1 H
C6 0.3049(6) 0.5019(3) -0.0333(4) 0.141(3) Uani d D 1 C 1 C
H6A 0.3586 0.4731 -0.0581 0.170 Uiso calc PR 0.784(12) D 1 H
H6B 0.2599 0.5192 -0.0829 0.170 Uiso calc PR 0.784(12) D 1 H
C7 0.3666(6) 0.5531(4) 0.0164(5) 0.097(2) Uani d P 0.784(12) C 1 C
H7A 0.4185 0.5355 0.0613 0.116 Uiso calc PR 0.784(12) D 1 H
H7B 0.3133 0.5792 0.0472 0.116 Uiso calc PR 0.784(12) D 1 H
C8 0.4307(10) 0.5913(4) -0.0511(7) 0.149(4) Uani d PD 0.784(12) C 1 C
H8A 0.3790 0.6077 -0.0961 0.224 Uiso calc PR 0.784(12) D 1 H
H8B 0.4852 0.5656 -0.0796 0.224 Uiso calc PR 0.784(12) D 1 H
H8C 0.4686 0.6249 -0.0203 0.224 Uiso calc PR 0.784(12) D 1 H
H6'1 0.3769 0.4856 -0.0116 0.170 Uiso calc PR 0.216(12) D 2 H
H6'2 0.2879 0.4777 -0.0872 0.170 Uiso calc PR 0.216(12) D 2 H
C7' 0.3464(16) 0.5599(7) -0.0779(18) 0.097(2) Uani d PD 0.22 C 2 C
H7'1 0.3701 0.5505 -0.1385 0.116 Uiso calc PR 0.216(12) D 2 H
H7'2 0.4105 0.5765 -0.0438 0.116 Uiso calc PR 0.216(12) D 2 H
C8' 0.252(3) 0.6072(8) -0.082(2) 0.149(4) Uani d PD 0.22 C 2 C
H8'1 0.2801 0.6468 -0.0622 0.224 Uiso calc PR 0.216(12) D 2 H
H8'2 0.1929 0.5942 -0.0430 0.224 Uiso calc PR 0.216(12) D 2 H
H8'3 0.2224 0.6105 -0.1427 0.224 Uiso calc PR 0.216(12) D 2 H
C9 0.0810(3) 0.48131(18) -0.1761(2) 0.0595(9) Uani d . 1 . . C
C10 0.0924(3) 0.51641(18) -0.2619(2) 0.0565(9) Uani d . 1 . . C
C11 0.1280(3) 0.48578(19) -0.3345(2) 0.0633(10) Uani d . 1 . . C
H11 0.1456 0.4443 -0.3241 0.076 Uiso calc R 1 . . H
C12 0.0709(3) 0.58447(17) -0.2578(2) 0.0544(9) Uani d . 1 . . C
C13 -0.0351(4) 0.60873(19) -0.2461(3) 0.0680(11) Uani d . 1 . . C
H13 -0.0959 0.5819 -0.2406 0.082 Uiso calc R 1 . . H
C14 -0.0530(5) 0.6721(2) -0.2423(3) 0.0818(13) Uani d . 1 . . C
H14 -0.1254 0.6876 -0.2361 0.098 Uiso calc R 1 . . H
C15 0.0355(6) 0.7112(2) -0.2475(3) 0.0834(14) Uani d . 1 . . C
C16 0.1431(5) 0.6889(2) -0.2577(4) 0.0928(15) Uani d . 1 . . C
H16 0.2037 0.7161 -0.2608 0.111 Uiso calc R 1 . . H
C17 0.1598(4) 0.6253(2) -0.2634(3) 0.0777(12) Uani d . 1 . . C
H17 0.2321 0.6100 -0.2711 0.093 Uiso calc R 1 . . H
C18 0.1440(4) 0.50660(19) -0.4278(2) 0.0631(10) Uani d . 1 . . C
C19 0.0952(4) 0.5599(2) -0.4662(3) 0.0759(12) Uani d . 1 . . C
H19 0.0498 0.5852 -0.4316 0.091 Uiso calc R 1 . . H
C20 0.1137(4) 0.5753(2) -0.5547(3) 0.0822(14) Uani d . 1 . . C
H20 0.0817 0.6110 -0.5795 0.099 Uiso calc R 1 . . H
C21 0.1796(4) 0.5377(2) -0.6062(3) 0.0773(12) Uani d . 1 . . C
C22 0.2255(4) 0.4848(3) -0.5720(3) 0.0871(14) Uani d . 1 . . C
H22 0.2684 0.4591 -0.6079 0.105 Uiso calc R 1 . . H
C23 0.2074(4) 0.4696(2) -0.4830(3) 0.0781(13) Uani d . 1 . . C
H23 0.2390 0.4333 -0.4595 0.094 Uiso calc R 1 . . H
C24 0.2388(4) 0.30191(19) 0.0022(3) 0.0697(11) Uani d . 1 . . C
C25 0.3133(3) 0.24625(18) -0.0012(3) 0.0619(10) Uani d . 1 . . C
C26 0.3290(4) 0.21903(19) -0.0810(3) 0.0709(11) Uani d . 1 . . C
H26 0.2930 0.2391 -0.1294 0.085 Uiso calc R 1 . . H
C27 0.3661(4) 0.22660(18) 0.0863(3) 0.0627(10) Uani d . 1 A . C
C28 0.3061(4) 0.19314(19) 0.1484(3) 0.0702(11) Uani d . 1 . . C
H28 0.2306 0.1842 0.1359 0.084 Uiso calc R 1 . . H
C29 0.3552(6) 0.1728(2) 0.2281(3) 0.0960(17) Uani d . 1 A . C
H29 0.3137 0.1500 0.2688 0.115 Uiso calc R 1 . . H
C30 0.4636(7) 0.1862(3) 0.2466(4) 0.111(2) Uani d . 1 . . C
C31 0.5257(5) 0.2203(3) 0.1894(5) 0.116(2) Uani d . 1 A . C
H31 0.6004 0.2298 0.2042 0.140 Uiso calc R 1 . . H
C32 0.4764(5) 0.2414(3) 0.1074(4) 0.0978(16) Uani d . 1 . . C
H32 0.5181 0.2650 0.0679 0.117 Uiso calc R 1 A . H
C33 0.3918(4) 0.16379(18) -0.1068(3) 0.0657(10) Uani d . 1 . . C
C34 0.3827(4) 0.1455(2) -0.1964(3) 0.0777(13) Uani d . 1 . . C
H34 0.3407 0.1696 -0.2371 0.093 Uiso calc R 1 . . H
C35 0.4347(4) 0.0922(2) -0.2266(3) 0.0864(14) Uani d . 1 . . C
H35 0.4254 0.0798 -0.2864 0.104 Uiso calc R 1 . . H
C36 0.5003(4) 0.0579(2) -0.1670(3) 0.0818(13) Uani d . 1 . . C
C37 0.5146(4) 0.0757(2) -0.0785(3) 0.0830(13) Uani d . 1 . . C
H37 0.5606 0.0528 -0.0390 0.100 Uiso calc R 1 . . H
C38 0.4598(4) 0.1280(2) -0.0488(3) 0.0762(12) Uani d . 1 . . C
H38 0.4685 0.1397 0.0114 0.091 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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_publ_flag
O3 Sn1 O1 81.07(11) y
O3 Sn1 C1 105.52(15) y
O1 Sn1 C1 105.29(16) y
O3 Sn1 C5 106.19(17) y
O1 Sn1 C5 104.44(14) y
C1 Sn1 C5 139.18(18) y
O3 Sn1 O2 135.49(9) y
O1 Sn1 O2 54.51(9) y
C1 Sn1 O2 90.35(15) y
C5 Sn1 O2 84.70(14) y
O3 Sn1 O4 54.29(10) y
O1 Sn1 O4 134.59(10) y
C1 Sn1 O4 95.29(15) y
C5 Sn1 O4 83.04(15) y
O2 Sn1 O4 166.53(9) y
C9 O1 Sn1 103.2(2) y
C9 O2 Sn1 82.0(2) y
C24 O3 Sn1 104.0(2) y
C24 O4 Sn1 81.2(2) y
C2 C1 Sn1 119.0(4) ?
C2 C1 H1A 107.6 ?
Sn1 C1 H1A 107.6 ?
C2 C1 H1B 107.6 ?
Sn1 C1 H1B 107.6 ?
H1A C1 H1B 107.0 ?
C1 C2 C3 111.7(5) ?
C1 C2 H2A 109.3 ?
C3 C2 H2A 109.3 ?
C1 C2 H2B 109.3 ?
C3 C2 H2B 109.3 ?
H2A C2 H2B 107.9 ?
C4 C3 C2 114.3(6) ?
C4 C3 H3A 108.7 ?
C2 C3 H3A 108.7 ?
C4 C3 H3B 108.7 ?
C2 C3 H3B 108.7 ?
H3A C3 H3B 107.6 ?
C3 C4 H4A 109.5 ?
C3 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
C3 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
C6 C5 Sn1 112.3(3) ?
C6 C5 H5A 109.2 ?
Sn1 C5 H5A 109.2 ?
C6 C5 H5B 109.2 ?
Sn1 C5 H5B 109.2 ?
H5A C5 H5B 107.9 ?
C7 C6 C5 109.3(5) ?
C7 C6 H6A 109.8 ?
C5 C6 H6A 109.8 ?
C7 C6 H6B 109.8 ?
C5 C6 H6B 109.8 ?
H6A C6 H6B 108.3 ?
C6 C7 C8 108.8(6) ?
C6 C7 H7A 109.9 ?
C8 C7 H7A 109.9 ?
C6 C7 H7B 109.9 ?
C8 C7 H7B 109.9 ?
H7A C7 H7B 108.3 ?
C8' C7' H7'1 109.9 ?
C8' C7' H7'2 109.9 ?
H7'1 C7' H7'2 108.3 ?
C7' C8' H8'1 109.5 ?
C7' C8' H8'2 109.5 ?
H8'1 C8' H8'2 109.5 ?
C7' C8' H8'3 109.5 ?
H8'1 C8' H8'3 109.5 ?
H8'2 C8' H8'3 109.5 ?
O2 C9 O1 119.8(3) ?
O2 C9 C10 122.0(4) ?
O1 C9 C10 118.1(3) ?
C11 C10 C9 118.3(4) ?
C11 C10 C12 125.1(3) ?
C9 C10 C12 116.5(3) ?
C10 C11 C18 131.0(4) ?
C10 C11 H11 114.5 ?
C18 C11 H11 114.5 ?
C13 C12 C17 118.0(4) ?
C13 C12 C10 122.4(4) ?
C17 C12 C10 119.6(4) ?
C12 C13 C14 121.4(4) ?
C12 C13 H13 119.3 ?
C14 C13 H13 119.3 ?
C15 C14 C13 119.5(5) ?
C15 C14 H14 120.2 ?
C13 C14 H14 120.2 ?
C14 C15 C16 121.0(5) ?
C14 C15 Cl1 120.0(5) ?
C16 C15 Cl1 119.1(4) ?
C15 C16 C17 119.0(5) ?
C15 C16 H16 120.5 ?
C17 C16 H16 120.5 ?
C12 C17 C16 121.1(5) ?
C12 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C23 C18 C19 117.4(4) ?
C23 C18 C11 117.9(4) ?
C19 C18 C11 124.7(4) ?
C20 C19 C18 120.6(4) ?
C20 C19 H19 119.7 ?
C18 C19 H19 119.7 ?
C21 C20 C19 119.8(4) ?
C21 C20 H20 120.1 ?
C19 C20 H20 120.1 ?
C22 C21 C20 121.2(4) ?
C22 C21 Cl2 119.2(4) ?
C20 C21 Cl2 119.6(4) ?
C21 C22 C23 119.0(4) ?
C21 C22 H22 120.5 ?
C23 C22 H22 120.5 ?
C22 C23 C18 122.0(4) ?
C22 C23 H23 119.0 ?
C18 C23 H23 119.0 ?
O4 C24 O3 120.5(4) ?
O4 C24 C25 121.1(4) ?
O3 C24 C25 118.4(4) ?
C26 C25 C27 125.5(4) ?
C26 C25 C24 118.8(4) ?
C27 C25 C24 115.7(3) ?
C25 C26 C33 132.4(4) ?
C25 C26 H26 113.8 ?
C33 C26 H26 113.8 ?
C32 C27 C28 118.4(4) ?
C32 C27 C25 120.5(4) ?
C28 C27 C25 121.1(4) ?
C29 C28 C27 121.6(5) ?
C29 C28 H28 119.2 ?
C27 C28 H28 119.2 ?
C30 C29 C28 119.2(6) ?
C30 C29 H29 120.4 ?
C28 C29 H29 120.4 ?
C29 C30 C31 121.8(6) ?
C29 C30 Cl3' 138.1(18) ?
C31 C30 Cl3' 99.9(19) ?
C29 C30 Cl3 111.7(9) ?
C31 C30 Cl3 126.5(9) ?
C30 C31 C32 119.6(6) ?
C30 C31 H31 120.2 ?
C32 C31 H31 120.2 ?
C27 C32 C31 119.4(6) ?
C27 C32 H32 120.3 ?
C31 C32 H32 120.3 ?
C34 C33 C38 117.4(4) ?
C34 C33 C26 117.2(4) ?
C38 C33 C26 125.4(4) ?
C35 C34 C33 121.5(4) ?
C35 C34 H34 119.2 ?
C33 C34 H34 119.2 ?
C36 C35 C34 119.2(4) ?
C36 C35 H35 120.4 ?
C34 C35 H35 120.4 ?
C37 C36 C35 120.9(4) ?
C37 C36 Cl4 119.3(4) ?
C35 C36 Cl4 119.8(4) ?
C36 C37 C38 119.2(5) ?
C36 C37 H37 120.4 ?
C38 C37 H37 120.4 ?
C37 C38 C33 121.6(4) ?
C37 C38 H38 119.2 ?
C33 C38 H38 119.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O3 2.092(3) y
Sn1 O1 2.104(3) y
Sn1 C1 2.104(5) y
Sn1 C5 2.129(4) y
Sn1 O2 2.590(3) y
Sn1 O4 2.614(3) y
Cl1 C15 1.750(5) y
Cl2 C21 1.740(4) y
Cl3 C30 1.819(10) y
Cl3' C30 1.710(11) y
Cl4 C36 1.739(5) y
O1 C9 1.294(5) y
O2 C9 1.240(4) y
O3 C24 1.295(5) y
O4 C24 1.234(5) y
C1 C2 1.486(6) ?
C1 H1A 0.9700 ?
C1 H1B 0.9700 ?
C2 C3 1.581(8) ?
C2 H2A 0.9700 ?
C2 H2B 0.9700 ?
C3 C4 1.402(8) ?
C3 H3A 0.9700 ?
C3 H3B 0.9700 ?
C4 H4A 0.9600 ?
C4 H4B 0.9600 ?
C4 H4C 0.9600 ?
C5 C6 1.607(6) ?
C5 H5A 0.9700 ?
C5 H5B 0.9700 ?
C6 C7 1.505(8) ?
C6 H6A 0.9700 ?
C6 H6B 0.9700 ?
C7 C8 1.519(10) ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 H8A 0.9600 ?
C8 H8B 0.9600 ?
C8 H8C 0.9600 ?
C7' C8' 1.517(10) ?
C7' H7'1 0.9700 ?
C7' H7'2 0.9700 ?
C8' H8'1 0.9600 ?
C8' H8'2 0.9600 ?
C8' H8'3 0.9600 ?
C9 C10 1.489(5) ?
C10 C11 1.342(5) ?
C10 C12 1.491(5) ?
C11 C18 1.471(5) ?
C11 H11 0.9300 ?
C12 C13 1.379(6) ?
C12 C17 1.380(6) ?
C13 C14 1.383(6) ?
C13 H13 0.9300 ?
C14 C15 1.351(7) ?
C14 H14 0.9300 ?
C15 C16 1.379(7) ?
C16 C17 1.387(7) ?
C16 H16 0.9300 ?
C17 H17 0.9300 ?
C18 C23 1.382(6) ?
C18 C19 1.401(6) ?
C19 C20 1.376(6) ?
C19 H19 0.9300 ?
C20 C21 1.373(7) ?
C20 H20 0.9300 ?
C21 C22 1.356(7) ?
C22 C23 1.382(6) ?
C22 H22 0.9300 ?
C23 H23 0.9300 ?
C24 C25 1.492(5) ?
C25 C26 1.337(6) ?
C25 C27 1.486(5) ?
C26 C33 1.462(6) ?
C26 H26 0.9300 ?
C27 C32 1.376(6) ?
C27 C28 1.384(6) ?
C28 C29 1.373(6) ?
C28 H28 0.9300 ?
C29 C30 1.341(9) ?
C29 H29 0.9300 ?
C30 C31 1.356(9) ?
C31 C32 1.407(8) ?
C31 H31 0.9300 ?
C32 H32 0.9300 ?
C33 C34 1.385(6) ?
C33 C38 1.395(6) ?
C34 C35 1.384(6) ?
C34 H34 0.9300 ?
C35 C36 1.376(7) ?
C35 H35 0.9300 ?
C36 C37 1.372(7) ?
C37 C38 1.381(6) ?
C37 H37 0.9300 ?
C38 H38 0.9300 ?
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
O3 Sn1 O1 C9 -172.9(3)
C1 Sn1 O1 C9 83.4(3)
C5 Sn1 O1 C9 -68.3(3)
O2 Sn1 O1 C9 4.2(2)
O4 Sn1 O1 C9 -162.8(2)
O3 Sn1 O2 C9 -0.1(3)
O1 Sn1 O2 C9 -4.3(2)
C1 Sn1 O2 C9 -112.9(3)
C5 Sn1 O2 C9 107.7(3)
O4 Sn1 O2 C9 132.2(4)
O1 Sn1 O3 C24 170.1(3)
C1 Sn1 O3 C24 -86.4(3)
C5 Sn1 O3 C24 67.6(3)
O2 Sn1 O3 C24 166.7(2)
O4 Sn1 O3 C24 -1.1(3)
O3 Sn1 O4 C24 1.1(3)
O1 Sn1 O4 C24 -11.2(3)
C1 Sn1 O4 C24 106.4(3)
C5 Sn1 O4 C24 -114.6(3)
O2 Sn1 O4 C24 -139.2(4)
O3 Sn1 C1 C2 20.3(4)
O1 Sn1 C1 C2 105.0(4)
C5 Sn1 C1 C2 -119.6(4)
O2 Sn1 C1 C2 158.2(4)
O4 Sn1 C1 C2 -34.1(4)
Sn1 C1 C2 C3 -174.3(4)
C1 C2 C3 C4 -176.4(6)
O3 Sn1 C5 C6 73.7(4)
O1 Sn1 C5 C6 -11.1(4)
C1 Sn1 C5 C6 -146.7(4)
O2 Sn1 C5 C6 -62.3(4)
O4 Sn1 C5 C6 123.3(4)
Sn1 C5 C6 C7 169.3(5)
C5 C6 C7 C8 -173.2(7)
Sn1 O2 C9 O1 6.5(3)
Sn1 O2 C9 C10 -172.1(4)
Sn1 O1 C9 O2 -8.2(4)
Sn1 O1 C9 C10 170.5(3)
O2 C9 C10 C11 -168.7(4)
O1 C9 C10 C11 12.7(6)
O2 C9 C10 C12 15.6(6)
O1 C9 C10 C12 -163.0(4)
C9 C10 C11 C18 177.8(4)
C12 C10 C11 C18 -6.9(7)
C11 C10 C12 C13 114.8(5)
C9 C10 C12 C13 -69.8(5)
C11 C10 C12 C17 -67.0(5)
C9 C10 C12 C17 108.4(4)
C17 C12 C13 C14 1.6(6)
C10 C12 C13 C14 179.8(4)
C12 C13 C14 C15 -1.9(7)
C13 C14 C15 C16 0.8(7)
C13 C14 C15 Cl1 -178.8(3)
C14 C15 C16 C17 0.6(8)
Cl1 C15 C16 C17 -179.9(4)
C13 C12 C17 C16 -0.2(6)
C10 C12 C17 C16 -178.5(4)
C15 C16 C17 C12 -0.9(8)
C10 C11 C18 C23 164.4(5)
C10 C11 C18 C19 -18.8(7)
C23 C18 C19 C20 -2.2(7)
C11 C18 C19 C20 -179.1(4)
C18 C19 C20 C21 0.7(8)
C19 C20 C21 C22 1.3(8)
C19 C20 C21 Cl2 179.4(4)
C20 C21 C22 C23 -1.7(8)
Cl2 C21 C22 C23 -179.8(4)
C21 C22 C23 C18 0.1(8)
C19 C18 C23 C22 1.8(7)
C11 C18 C23 C22 178.9(5)
Sn1 O4 C24 O3 -1.7(4)
Sn1 O4 C24 C25 178.6(4)
Sn1 O3 C24 O4 2.1(5)
Sn1 O3 C24 C25 -178.1(3)
O4 C24 C25 C26 167.6(4)
O3 C24 C25 C26 -12.1(6)
O4 C24 C25 C27 -13.6(6)
O3 C24 C25 C27 166.7(4)
C27 C25 C26 C33 3.9(8)
C24 C25 C26 C33 -177.4(4)
C26 C25 C27 C32 77.8(6)
C24 C25 C27 C32 -100.9(5)
C26 C25 C27 C28 -102.2(5)
C24 C25 C27 C28 79.1(5)
C32 C27 C28 C29 -2.4(6)
C25 C27 C28 C29 177.6(4)
C27 C28 C29 C30 0.6(7)
C28 C29 C30 C31 1.2(9)
C28 C29 C30 Cl3' 174.0(15)
C28 C29 C30 Cl3 -178.2(4)
C29 C30 C31 C32 -1.3(10)
Cl3' C30 C31 C32 -176.4(9)
Cl3 C30 C31 C32 178.1(5)
C28 C27 C32 C31 2.2(7)
C25 C27 C32 C31 -177.8(5)
C30 C31 C32 C27 -0.5(9)
C25 C26 C33 C34 174.8(5)
C25 C26 C33 C38 -5.1(8)
C38 C33 C34 C35 3.0(7)
C26 C33 C34 C35 -177.0(4)
C33 C34 C35 C36 -2.5(8)
C34 C35 C36 C37 0.1(8)
C34 C35 C36 Cl4 178.4(4)
C35 C36 C37 C38 1.6(8)
Cl4 C36 C37 C38 -176.7(4)
C36 C37 C38 C33 -1.0(8)
C34 C33 C38 C37 -1.2(7)
C26 C33 C38 C37 178.7(5)
