#------------------------------------------------------------------------------
#$Date: 2015-08-05 22:36:27 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152888 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/59/4085996.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_4085996
loop_
_publ_author_name
'Leusmann, Eliza'
'Schneck, Felix'
'Dehnen, Stefanie'
_publ_section_title
;
 Functionalization of Sn/S Clusters with Hetero- and Polyaromatics
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3264
_journal_paper_doi               10.1021/acs.organomet.5b00295
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C72 H84 N8 S10 Sn6, 6(C H2 Cl2)'
_chemical_formula_sum            'C78 H96 Cl12 N8 S10 Sn6'
_chemical_formula_weight         2603.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_cell_angle_alpha                90
_cell_angle_beta                 121.84
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.9747(15)
_cell_length_b                   11.4272(5)
_cell_length_c                   31.2524(13)
_cell_measurement_temperature    100
_cell_volume                     10004.1(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            47461
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       needle
_exptl_crystal_F_000             5136
_exptl_crystal_preparation       'in DCM'
_exptl_crystal_recrystallization_method 'layering with Et2O'
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.078
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9976
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0616
_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)+(0.0623P)²+153.5827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6529
_reflns_number_total             9976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00295_si_003.cif
_cod_data_source_block           Compound7
_cod_depositor_comments
'Adding full bibliography for 4085995--4085998.cif.'
_cod_database_code               4085996
_shelxl_version_number           2013-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.857
_shelx_estimated_absorpt_t_min   0.711
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C22(H22A,H22B), C37(H37A,H37B), C39(H39A,H39B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C17(H17), C30(H30), C33(H33), C29(H29), C28(H28), C12(H12),
 C34(H34), C11(H11), C10(H10), C35(H35), C16(H16), C15(H15), C14(H14)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C8(H8A,H8B,H8C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C26(H26A,H26B,H26C)
;
_olex2_submission_original_sample_id FSD1-Acetonaphthon
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Sn2 Sn 0.57614(2) 0.15569(5) 0.61930(2) 0.01600(15) Uani 1 1 d . U
Sn1 Sn 0.64890(2) 0.38984(5) 0.66942(2) 0.01857(16) Uani 1 1 d . U
Sn3 Sn 0.54442(2) 0.41820(5) 0.54854(2) 0.02153(17) Uani 1 1 d . U
S1 S 0.62602(8) 0.49052(19) 0.59207(8) 0.0226(5) Uani 1 1 d . U
S2 S 0.54294(8) 0.20832(19) 0.53227(8) 0.0234(5) Uani 1 1 d . U
S3 S 0.66139(8) 0.18133(17) 0.66820(8) 0.0192(5) Uani 1 1 d . U
S5 S 0.47420(9) 0.5127(2) 0.53578(9) 0.0285(6) Uani 1 1 d . U
S4 S 0.56271(8) 0.36027(18) 0.64124(9) 0.0227(5) Uani 1 1 d . U
Cl2 Cl 0.5978(2) -0.1662(5) 0.9442(2) 0.1266(19) Uani 1 1 d . U
Cl1 Cl 0.63398(19) -0.3991(5) 0.9538(2) 0.1182(17) Uani 1 1 d . U
Cl5 Cl 0.5125(2) -0.3711(4) 0.6897(2) 0.1227(19) Uani 1 1 d . U
C4 C 0.7322(3) 0.4148(8) 0.7739(3) 0.0261(19) Uani 1 1 d . U
H4A H 0.7319 0.3353 0.7863 0.031 Uiso 1 1 calc R .
H4B H 0.7515 0.4652 0.8037 0.031 Uiso 1 1 calc R .
N4 N 0.6297(2) -0.0843(6) 0.6035(3) 0.0201(16) Uani 1 1 d . U
N3 N 0.5904(2) -0.0435(6) 0.6065(2) 0.0165(14) Uani 1 1 d . U
Cl6 Cl 0.4361(2) -0.5233(5) 0.6768(2) 0.131(2) Uani 1 1 d . U
C19 C 0.5378(3) 0.0530(7) 0.6456(3) 0.0179(17) Uani 1 1 d . U
C32 C 0.7833(4) -0.0519(11) 0.5851(4) 0.043(2) Uani 1 1 d . U
H32 H 0.8091 -0.0828 0.5832 0.051 Uiso 1 1 calc R .
N2 N 0.7509(3) 0.3988(6) 0.6673(3) 0.0235(17) Uani 1 1 d . U
C25 C 0.6215(3) -0.1018(7) 0.5594(3) 0.0209(18) Uani 1 1 d . U
C7 C 0.7584(3) 0.4944(8) 0.6508(3) 0.0237(19) Uani 1 1 d . U
N1 N 0.7303(3) 0.4147(6) 0.6965(3) 0.0223(15) Uani 1 1 d . U
C17 C 0.8414(3) 0.6217(9) 0.6583(4) 0.034(2) Uani 1 1 d . U
H17 H 0.8375 0.6257 0.6863 0.041 Uiso 1 1 calc R .
C20 C 0.5705(3) 0.0382(9) 0.7019(3) 0.036(2) Uani 1 1 d . U
H20A H 0.5997 -0.0020 0.7093 0.054 Uiso 1 1 calc GR .
H20B H 0.5543 -0.0082 0.7149 0.054 Uiso 1 1 calc GR .
H20C H 0.5786 0.1153 0.7181 0.054 Uiso 1 1 calc GR .
C23 C 0.5645(3) -0.1167(7) 0.6125(3) 0.0215(19) Uani 1 1 d . U
C6 C 0.8091(3) 0.3940(8) 0.7713(3) 0.028(2) Uani 1 1 d . U
H6A H 0.8245 0.4707 0.7823 0.042 Uiso 1 1 calc GR .
H6B H 0.8178 0.3579 0.7488 0.042 Uiso 1 1 calc GR .
H6C H 0.8197 0.3437 0.8008 0.042 Uiso 1 1 calc GR .
C18 C 0.8120(4) 0.5468(8) 0.6179(4) 0.032(2) Uani 1 1 d . U
C30 C 0.7385(4) -0.2329(9) 0.5495(4) 0.041(2) Uani 1 1 d . U
H30 H 0.7645 -0.2645 0.5482 0.049 Uiso 1 1 calc R .
C21 C 0.4931(3) 0.1175(8) 0.6348(4) 0.030(2) Uani 1 1 d . U
H21A H 0.5021 0.1899 0.6546 0.045 Uiso 1 1 calc GR .
H21B H 0.4747 0.0677 0.6441 0.045 Uiso 1 1 calc GR .
H21C H 0.4736 0.1365 0.5989 0.045 Uiso 1 1 calc GR .
C22 C 0.5258(3) -0.0646(7) 0.6186(4) 0.027(2) Uani 1 1 d . U
H22A H 0.5182 -0.1208 0.6375 0.032 Uiso 1 1 calc R .
H22B H 0.4967 -0.0551 0.5848 0.032 Uiso 1 1 calc R .
C24 C 0.5691(3) -0.2446(7) 0.6128(4) 0.031(2) Uani 1 1 d . U
H24A H 0.5428 -0.2767 0.5811 0.046 Uiso 1 1 calc GR .
H24B H 0.5678 -0.2773 0.6411 0.046 Uiso 1 1 calc GR .
H24C H 0.5996 -0.2650 0.6164 0.046 Uiso 1 1 calc GR .
C8 C 0.7486(3) 0.6144(7) 0.6631(3) 0.025(2) Uani 1 1 d . U
H8A H 0.7160 0.6173 0.6563 0.037 Uiso 1 1 calc GR .
H8B H 0.7521 0.6727 0.6422 0.037 Uiso 1 1 calc GR .
H8C H 0.7713 0.6315 0.6987 0.037 Uiso 1 1 calc GR .
C3 C 0.6539(4) 0.4186(9) 0.7694(4) 0.036(2) Uani 1 1 d . U
H3A H 0.6222 0.4551 0.7519 0.055 Uiso 1 1 calc GR .
H3B H 0.6712 0.4405 0.8050 0.055 Uiso 1 1 calc GR .
H3C H 0.6504 0.3333 0.7663 0.055 Uiso 1 1 calc GR .
C31 C 0.7429(4) -0.1206(9) 0.5695(4) 0.033(2) Uani 1 1 d . U
C2 C 0.6816(4) 0.5931(7) 0.7424(3) 0.029(2) Uani 1 1 d . U
H2A H 0.6981 0.6174 0.7253 0.043 Uiso 1 1 calc GR .
H2B H 0.6980 0.6262 0.7764 0.043 Uiso 1 1 calc GR .
H2C H 0.6486 0.6212 0.7233 0.043 Uiso 1 1 calc GR .
C36 C 0.7052(3) -0.0748(8) 0.5743(3) 0.0253(19) Uani 1 1 d . U
C27 C 0.6637(3) -0.1462(8) 0.5573(3) 0.0231(18) Uani 1 1 d . U
C33 C 0.7866(4) 0.0583(11) 0.6029(4) 0.044(3) Uani 1 1 d . U
H33 H 0.8138 0.1051 0.6120 0.053 Uiso 1 1 calc R .
C29 C 0.6989(4) -0.2969(9) 0.5322(4) 0.042(3) Uani 1 1 d . U
H29 H 0.6965 -0.3712 0.5174 0.050 Uiso 1 1 calc R .
C28 C 0.6601(4) -0.2533(8) 0.5361(3) 0.033(2) Uani 1 1 d . U
H28 H 0.6320 -0.2988 0.5239 0.039 Uiso 1 1 calc R .
C1 C 0.6819(3) 0.4606(7) 0.7456(3) 0.0234(18) Uani 1 1 d . U
C26 C 0.5759(4) -0.0876(10) 0.5110(4) 0.039(3) Uani 1 1 d . U
H26A H 0.5638 -0.1646 0.4957 0.059 Uiso 1 1 calc GR .
H26B H 0.5810 -0.0395 0.4882 0.059 Uiso 1 1 calc GR .
H26C H 0.5526 -0.0493 0.5168 0.059 Uiso 1 1 calc GR .
C5 C 0.7568(3) 0.4085(7) 0.7444(3) 0.0230(18) Uani 1 1 d . U
C12 C 0.7937(4) 0.4581(10) 0.5376(4) 0.048(3) Uani 1 1 d . U
H12 H 0.8003 0.4498 0.5116 0.058 Uiso 1 1 calc R .
C34 C 0.7502(3) 0.1019(9) 0.6079(3) 0.033(2) Uani 1 1 d . U
H34 H 0.7534 0.1777 0.6219 0.039 Uiso 1 1 calc R .
C11 C 0.7583(5) 0.3934(10) 0.5360(4) 0.050(3) Uani 1 1 d . U
H11 H 0.7407 0.3397 0.5092 0.060 Uiso 1 1 calc R .
C10 C 0.7476(4) 0.4054(9) 0.5739(4) 0.038(2) Uani 1 1 d . U
H10 H 0.7220 0.3619 0.5717 0.046 Uiso 1 1 calc R .
C13 C 0.8208(4) 0.5377(9) 0.5774(4) 0.036(2) Uani 1 1 d . U
C35 C 0.7097(3) 0.0392(8) 0.5933(3) 0.0248(19) Uani 1 1 d . U
H35 H 0.6847 0.0723 0.5960 0.030 Uiso 1 1 calc R .
C37 C 0.6211(7) -0.2810(16) 0.9796(7) 0.115(7) Uani 1 1 d . U
H37A H 0.5990 -0.3082 0.9899 0.138 Uiso 1 1 calc R .
H37B H 0.6510 -0.2568 1.0106 0.138 Uiso 1 1 calc R .
C16 C 0.8755(4) 0.6885(9) 0.6582(4) 0.043(3) Uani 1 1 d . U
H16 H 0.8949 0.7383 0.6860 0.052 Uiso 1 1 calc R .
C9 C 0.7737(4) 0.4793(8) 0.6139(3) 0.029(2) Uani 1 1 d . U
C15 C 0.8825(4) 0.6849(10) 0.6176(5) 0.048(3) Uani 1 1 d . U
H15 H 0.9049 0.7355 0.6167 0.058 Uiso 1 1 calc R .
C14 C 0.8565(4) 0.6076(10) 0.5793(4) 0.046(3) Uani 1 1 d . U
H14 H 0.8629 0.6011 0.5531 0.056 Uiso 1 1 calc R .
C39 C 0.4777(5) -0.4912(16) 0.6628(6) 0.092(5) Uani 1 1 d . U
H39A H 0.4612 -0.4820 0.6258 0.111 Uiso 1 1 calc R .
H39B H 0.4991 -0.5597 0.6721 0.111 Uiso 1 1 calc R .
C38 C 0.5998(6) -0.1990(14) 0.8312(7) 0.094(5) Uani 1 1 d . U
H38A H 0.5880 -0.2740 0.8366 0.113 Uiso 1 1 calc R .
H38B H 0.6249 -0.1694 0.8647 0.113 Uiso 1 1 calc R .
Cl4 Cl 0.62502(15) -0.2261(4) 0.79639(16) 0.0886(12) Uani 1 1 d . U
Cl3 Cl 0.5544(2) -0.1027(5) 0.8057(2) 0.135(2) Uani 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S2 Sn2 S4 92.00(7) . .
S3 Sn2 S2 111.65(8) . .
S3 Sn2 S4 91.61(7) . .
N3 Sn2 S2 93.50(16) . .
N3 Sn2 S3 87.44(17) . .
N3 Sn2 S4 174.38(16) . .
C19 Sn2 S2 123.5(2) . .
C19 Sn2 S3 122.8(2) . .
C19 Sn2 S4 100.1(2) . .
C19 Sn2 N3 75.9(3) . .
S1 Sn1 S3 114.81(8) . .
S1 Sn1 S4 90.85(8) . .
S3 Sn1 S4 91.86(7) . .
N1 Sn1 S1 89.84(18) . .
N1 Sn1 S3 87.34(17) . .
N1 Sn1 S4 179.11(18) . .
C1 Sn1 S1 128.9(2) . .
C1 Sn1 S3 113.0(2) . .
C1 Sn1 S4 104.6(2) . .
C1 Sn1 N1 75.4(3) . .
S1 Sn3 S2 110.13(8) . .
S1 Sn3 S5 93.80(8) . 5_666
S1 Sn3 S4 85.90(7) . .
S2 Sn3 S5 97.11(8) . 5_666
S2 Sn3 S4 87.23(7) . .
S5 Sn3 S1 128.96(8) . .
S5 Sn3 S2 119.79(9) . .
S5 Sn3 S5 90.22(8) . 5_666
S5 Sn3 S4 86.47(7) . .
S5 Sn3 S4 175.46(7) 5_666 .
Sn1 S1 Sn3 93.86(7) . .
Sn2 S2 Sn3 93.59(8) . .
Sn2 S3 Sn1 88.76(7) . .
Sn3 S5 Sn3 89.79(8) . 5_666
Sn2 S4 Sn3 84.75(6) . .
Sn1 S4 Sn2 83.82(7) . .
Sn1 S4 Sn3 85.11(6) . .
H4A C4 H4B 107.4 . .
C1 C4 H4A 108.3 . .
C1 C4 H4B 108.3 . .
C1 C4 C5 115.9(7) . .
C5 C4 H4A 108.3 . .
C5 C4 H4B 108.3 . .
C25 N4 N3 116.3(7) . .
N4 N3 Sn2 125.9(5) . .
C23 N3 Sn2 113.1(5) . .
C23 N3 N4 119.7(7) . .
C20 C19 Sn2 107.5(6) . .
C20 C19 C21 108.9(7) . .
C20 C19 C22 111.3(7) . .
C21 C19 Sn2 110.1(5) . .
C21 C19 C22 111.5(7) . .
C22 C19 Sn2 107.4(5) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C33 C32 C31 121.3(10) . .
C7 N2 N1 114.3(7) . .
N4 C25 C27 115.1(8) . .
N4 C25 C26 127.7(8) . .
C26 C25 C27 117.2(7) . .
N2 C7 C8 124.0(7) . .
N2 C7 C9 115.3(8) . .
C9 C7 C8 120.5(8) . .
N2 N1 Sn1 126.7(5) . .
C5 N1 Sn1 111.1(5) . .
C5 N1 N2 119.1(7) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C16 C17 C18 121.3(9) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C23 C22 115.8(7) . .
N3 C23 C24 125.4(8) . .
C24 C23 C22 118.8(7) . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
C17 C18 C13 118.0(9) . .
C17 C18 C9 124.5(8) . .
C9 C18 C13 117.4(10) . .
C31 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C29 C30 C31 122.0(10) . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 108.5 . .
C19 C22 H22B 108.5 . .
C23 C22 C19 115.3(7) . .
C23 C22 H22A 108.5 . .
C23 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
C32 C31 C30 121.7(9) . .
C32 C31 C36 118.8(9) . .
C30 C31 C36 119.5(10) . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
C31 C36 C27 117.8(8) . .
C35 C36 C31 118.7(9) . .
C35 C36 C27 123.5(8) . .
C36 C27 C25 120.8(7) . .
C28 C27 C25 118.3(9) . .
C28 C27 C36 120.8(8) . .
C32 C33 H33 120.2 . .
C32 C33 C34 119.7(10) . .
C34 C33 H33 120.2 . .
C30 C29 H29 120.0 . .
C30 C29 C28 120.0(10) . .
C28 C29 H29 120.0 . .
C27 C28 C29 119.9(10) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C4 C1 Sn1 105.8(5) . .
C4 C1 C3 111.4(7) . .
C4 C1 C2 110.6(8) . .
C3 C1 Sn1 109.3(6) . .
C2 C1 Sn1 108.4(6) . .
C2 C1 C3 111.1(7) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C5 C4 117.0(8) . .
N1 C5 C6 123.2(8) . .
C6 C5 C4 119.8(8) . .
C11 C12 H12 119.5 . .
C11 C12 C13 121.0(9) . .
C13 C12 H12 119.5 . .
C33 C34 H34 119.1 . .
C35 C34 C33 121.9(10) . .
C35 C34 H34 119.1 . .
C12 C11 H11 119.8 . .
C12 C11 C10 120.4(11) . .
C10 C11 H11 119.8 . .
C11 C10 H10 119.6 . .
C9 C10 C11 120.7(11) . .
C9 C10 H10 119.6 . .
C12 C13 C18 119.5(10) . .
C14 C13 C18 118.4(10) . .
C14 C13 C12 122.1(9) . .
C36 C35 H35 120.2 . .
C34 C35 C36 119.6(9) . .
C34 C35 H35 120.2 . .
Cl2 C37 Cl1 117.1(10) . .
Cl2 C37 H37A 108.0 . .
Cl2 C37 H37B 108.0 . .
Cl1 C37 H37A 108.0 . .
Cl1 C37 H37B 108.0 . .
H37A C37 H37B 107.3 . .
C17 C16 H16 119.5 . .
C17 C16 C15 121.0(11) . .
C15 C16 H16 119.5 . .
C18 C9 C7 120.9(8) . .
C10 C9 C7 118.0(9) . .
C10 C9 C18 120.9(9) . .
C16 C15 H15 120.5 . .
C14 C15 C16 118.9(10) . .
C14 C15 H15 120.5 . .
C13 C14 H14 118.9 . .
C15 C14 C13 122.2(9) . .
C15 C14 H14 118.9 . .
Cl5 C39 H39A 107.7 . .
Cl5 C39 H39B 107.7 . .
Cl6 C39 Cl5 118.6(8) . .
Cl6 C39 H39A 107.7 . .
Cl6 C39 H39B 107.7 . .
H39A C39 H39B 107.1 . .
H38A C38 H38B 107.5 . .
Cl4 C38 H38A 108.5 . .
Cl4 C38 H38B 108.5 . .
Cl3 C38 H38A 108.5 . .
Cl3 C38 H38B 108.5 . .
Cl3 C38 Cl4 115.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn2 S2 2.412(2) .
Sn2 S3 2.406(2) .
Sn2 S4 2.540(2) .
Sn2 N3 2.399(7) .
Sn2 C19 2.179(7) .
Sn1 S1 2.411(2) .
Sn1 S3 2.422(2) .
Sn1 S4 2.515(2) .
Sn1 N1 2.367(7) .
Sn1 C1 2.184(8) .
Sn3 S1 2.431(2) .
Sn3 S2 2.447(2) .
Sn3 S5 2.390(2) .
Sn3 S5 2.498(2) 5_666
Sn3 S4 2.711(2) .
S5 Sn3 2.498(2) 5_666
Cl2 C37 1.623(16) .
Cl1 C37 1.736(16) .
Cl5 C39 1.699(16) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C1 1.503(13) .
C4 C5 1.518(12) .
N4 N3 1.427(9) .
N4 C25 1.273(10) .
N3 C23 1.276(10) .
Cl6 C39 1.684(14) .
C19 C20 1.513(12) .
C19 C21 1.519(12) .
C19 C22 1.524(12) .
C32 H32 0.9500 .
C32 C31 1.396(15) .
C32 C33 1.358(16) .
N2 C7 1.286(11) .
N2 N1 1.407(9) .
C25 C27 1.514(12) .
C25 C26 1.475(13) .
C7 C8 1.505(12) .
C7 C9 1.495(11) .
N1 C5 1.276(11) .
C17 H17 0.9500 .
C17 C18 1.406(14) .
C17 C16 1.359(13) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C23 C22 1.511(12) .
C23 C24 1.469(12) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C6 C5 1.476(13) .
C18 C13 1.442(12) .
C18 C9 1.428(13) .
C30 H30 0.9500 .
C30 C31 1.400(14) .
C30 C29 1.337(15) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C3 C1 1.536(12) .
C31 C36 1.428(12) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C2 C1 1.517(12) .
C36 C27 1.432(13) .
C36 C35 1.406(12) .
C27 C28 1.367(12) .
C33 H33 0.9500 .
C33 C34 1.383(14) .
C29 H29 0.9500 .
C29 C28 1.437(13) .
C28 H28 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C12 H12 0.9500 .
C12 C11 1.359(16) .
C12 C13 1.414(15) .
C34 H34 0.9500 .
C34 C35 1.365(13) .
C11 H11 0.9500 .
C11 C10 1.409(14) .
C10 H10 0.9500 .
C10 C9 1.372(13) .
C13 C14 1.398(15) .
C35 H35 0.9500 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C16 H16 0.9500 .
C16 C15 1.407(14) .
C15 H15 0.9500 .
C15 C14 1.365(16) .
C14 H14 0.9500 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 Cl4 1.713(15) .
C38 Cl3 1.682(16) .
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
Sn2 N3 C23 C22 8.6(9)
Sn2 N3 C23 C24 -172.7(7)
Sn2 C19 C22 C23 39.9(9)
Sn1 N1 C5 C4 -13.3(9)
Sn1 N1 C5 C6 165.7(6)
N4 N3 C23 C22 176.3(7)
N4 N3 C23 C24 -5.0(13)
N4 C25 C27 C36 -65.4(10)
N4 C25 C27 C28 118.4(9)
N3 N4 C25 C27 -179.5(6)
N3 N4 C25 C26 -1.6(13)
N3 C23 C22 C19 -33.1(11)
C32 C31 C36 C27 179.1(8)
C32 C31 C36 C35 1.7(13)
C32 C33 C34 C35 -2.8(15)
N2 C7 C9 C18 -135.3(9)
N2 C7 C9 C10 49.5(12)
N2 N1 C5 C4 -174.4(7)
N2 N1 C5 C6 4.6(12)
C25 N4 N3 Sn2 -99.6(8)
C25 N4 N3 C23 94.4(9)
C25 C27 C28 C29 178.3(8)
C7 N2 N1 Sn1 100.6(8)
C7 N2 N1 C5 -101.6(9)
N1 N2 C7 C8 2.9(13)
N1 N2 C7 C9 -171.7(7)
C17 C18 C13 C12 176.4(9)
C17 C18 C13 C14 -2.9(13)
C17 C18 C9 C7 7.0(14)
C17 C18 C9 C10 -178.0(9)
C17 C16 C15 C14 -4.1(16)
C20 C19 C22 C23 -77.5(9)
C18 C17 C16 C15 0.0(16)
C18 C13 C14 C15 -1.2(15)
C30 C31 C36 C27 -1.1(13)
C30 C31 C36 C35 -178.5(8)
C30 C29 C28 C27 0.1(14)
C21 C19 C22 C23 160.6(7)
C24 C23 C22 C19 148.1(8)
C8 C7 C9 C18 49.9(13)
C8 C7 C9 C10 -125.3(10)
C31 C32 C33 C34 2.8(15)
C31 C30 C29 C28 -3.0(15)
C31 C36 C27 C25 -177.7(8)
C31 C36 C27 C28 -1.6(12)
C31 C36 C35 C34 -1.7(13)
C36 C27 C28 C29 2.2(13)
C27 C36 C35 C34 -178.9(8)
C33 C32 C31 C30 177.9(9)
C33 C32 C31 C36 -2.3(14)
C33 C34 C35 C36 2.3(14)
C29 C30 C31 C32 -176.7(9)
C29 C30 C31 C36 3.5(14)
C1 C4 C5 N1 -16.4(11)
C1 C4 C5 C6 164.5(8)
C26 C25 C27 C36 116.5(10)
C26 C25 C27 C28 -59.7(11)
C5 C4 C1 Sn1 38.2(9)
C5 C4 C1 C3 156.9(7)
C5 C4 C1 C2 -79.0(9)
C12 C11 C10 C9 -2.4(16)
C12 C13 C14 C15 179.6(10)
C11 C12 C13 C18 2.5(15)
C11 C12 C13 C14 -178.3(10)
C11 C10 C9 C7 175.8(9)
C11 C10 C9 C18 0.7(15)
C13 C18 C9 C7 -172.5(8)
C13 C18 C9 C10 2.5(13)
C13 C12 C11 C10 0.7(16)
C35 C36 C27 C25 -0.5(13)
C35 C36 C27 C28 175.6(8)
C16 C17 C18 C13 3.5(14)
C16 C17 C18 C9 -176.1(9)
C16 C15 C14 C13 4.6(16)
C9 C18 C13 C12 -4.1(13)
C9 C18 C13 C14 176.7(8)
