#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:37:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180270 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/56/7115672.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_7115672
loop_
_publ_author_name
'Jens P. Eussner'
'Stefanie Dehnen'
_publ_section_title
;
 Bronze, silver and gold: functionalized group 11 organotin sulfide
 clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              11385
_journal_paper_doi               10.1039/C4cc05666C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C60 H74 Cl2 Cu2 O4 P2 S8 Sn6, C24 H44 O4 S6 Sn4'
_chemical_formula_sum            'C84 H118 Cl2 Cu2 O8 P2 S14 Sn10'
_chemical_formula_weight         3151.44
_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                91.029(6)
_cell_angle_beta                 102.416(6)
_cell_angle_gamma                101.294(6)
_cell_formula_units_Z            1
_cell_length_a                   12.4911(10)
_cell_length_b                   15.0900(13)
_cell_length_c                   15.4207(11)
_cell_measurement_reflns_used    11313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.35
_cell_volume                     2778.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       /w
_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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.1877
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_max  0.8110
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.781
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.698
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.698
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                4688
_reflns_number_total             9740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05666c2.cif
_cod_data_source_block           Compound2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115672
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
C1 C -0.3079(10) 1.0786(8) 0.2364(7) 0.039(3) Uani 1 1 d .
C2 C -0.3025(10) 0.9850(8) 0.2708(8) 0.047(3) Uani 1 1 d .
H2A H -0.3647 0.9400 0.2353 0.071 Uiso 1 1 calc R
H2B H -0.3082 0.9853 0.3332 0.071 Uiso 1 1 calc R
H2C H -0.2313 0.9695 0.2660 0.071 Uiso 1 1 calc R
C3 C -0.2337(10) 1.1519(8) 0.3051(7) 0.045(3) Uani 1 1 d .
H3A H -0.2303 1.2111 0.2796 0.068 Uiso 1 1 calc R
H3B H -0.1581 1.1394 0.3216 0.068 Uiso 1 1 calc R
H3C H -0.2652 1.1521 0.3580 0.068 Uiso 1 1 calc R
C4 C -0.4276(10) 1.0936(8) 0.2129(8) 0.049(3) Uani 1 1 d .
H4A H -0.4509 1.1057 0.2686 0.059 Uiso 1 1 calc R
H4B H -0.4775 1.0371 0.1830 0.059 Uiso 1 1 calc R
C5 C -0.4441(9) 1.1714(7) 0.1528(8) 0.038(3) Uani 1 1 d .
C6 C -0.5355(10) 1.2170(9) 0.1589(9) 0.054(3) Uani 1 1 d .
H6A H -0.5406 1.2622 0.1142 0.080 Uiso 1 1 calc R
H6B H -0.5210 1.2469 0.2184 0.080 Uiso 1 1 calc R
H6C H -0.6061 1.1723 0.1482 0.080 Uiso 1 1 calc R
C7 C 0.1461(9) 1.2477(7) 0.2747(7) 0.036(3) Uani 1 1 d .
C8 C 0.1829(11) 1.1755(8) 0.3380(7) 0.046(3) Uani 1 1 d .
H8A H 0.2179 1.1353 0.3075 0.068 Uiso 1 1 calc R
H8B H 0.1173 1.1399 0.3555 0.068 Uiso 1 1 calc R
H8C H 0.2369 1.2055 0.3912 0.068 Uiso 1 1 calc R
C9 C 0.0767(9) 1.3023(7) 0.3159(7) 0.037(3) Uani 1 1 d .
H9A H 0.0530 1.3472 0.2749 0.055 Uiso 1 1 calc R
H9B H 0.1219 1.3332 0.3721 0.055 Uiso 1 1 calc R
H9C H 0.0104 1.2614 0.3272 0.055 Uiso 1 1 calc R
C10 C 0.2477(9) 1.3061(8) 0.2582(7) 0.039(3) Uani 1 1 d .
H10A H 0.3015 1.2679 0.2506 0.047 Uiso 1 1 calc R
H10B H 0.2829 1.3483 0.3111 0.047 Uiso 1 1 calc R
C11 C 0.2256(10) 1.3612(7) 0.1761(8) 0.038(3) Uani 1 1 d .
C12 C 0.3159(9) 1.4409(7) 0.1673(9) 0.046(3) Uani 1 1 d .
H12A H 0.2976 1.4636 0.1079 0.069 Uiso 1 1 calc R
H12B H 0.3879 1.4219 0.1759 0.069 Uiso 1 1 calc R
H12C H 0.3208 1.4890 0.2123 0.069 Uiso 1 1 calc R
C13 C -0.0618(9) 0.8286(7) 0.2957(7) 0.034(3) Uani 1 1 d .
C14 C 0.0385(9) 0.8855(7) 0.3325(8) 0.038(3) Uani 1 1 d .
H14 H 0.0881 0.9072 0.2952 0.046 Uiso 1 1 calc R
C15 C 0.0692(11) 0.9118(8) 0.4213(9) 0.049(3) Uani 1 1 d .
H15 H 0.1385 0.9519 0.4453 0.059 Uiso 1 1 calc R
C16 C -0.0046(12) 0.8780(9) 0.4764(9) 0.059(4) Uani 1 1 d .
H16 H 0.0168 0.8936 0.5385 0.071 Uiso 1 1 calc R
C17 C -0.1040(10) 0.8244(9) 0.4422(8) 0.049(3) Uani 1 1 d .
H17 H -0.1540 0.8044 0.4797 0.059 Uiso 1 1 calc R
C18 C -0.1344(11) 0.7981(8) 0.3529(8) 0.049(3) Uani 1 1 d .
H18 H -0.2047 0.7591 0.3294 0.058 Uiso 1 1 calc R
C19 C -0.0484(10) 0.6900(7) 0.1729(7) 0.038(3) Uani 1 1 d .
C20 C 0.0219(8) 0.6565(7) 0.2446(7) 0.035(3) Uani 1 1 d .
H20 H 0.0437 0.6893 0.3009 0.042 Uiso 1 1 calc R
C21 C 0.0590(9) 0.5776(7) 0.2343(8) 0.038(3) Uani 1 1 d .
H21 H 0.1095 0.5593 0.2825 0.046 Uiso 1 1 calc R
C22 C 0.0248(10) 0.5250(8) 0.1561(9) 0.047(3) Uani 1 1 d .
H22 H 0.0471 0.4689 0.1508 0.056 Uiso 1 1 calc R
C23 C -0.0435(11) 0.5563(9) 0.0851(9) 0.054(3) Uani 1 1 d .
H23 H -0.0662 0.5221 0.0296 0.065 Uiso 1 1 calc R
C24 C -0.0791(9) 0.6367(7) 0.0940(8) 0.039(3) Uani 1 1 d .
H24 H -0.1263 0.6559 0.0441 0.046 Uiso 1 1 calc R
C25 C -0.2477(10) 0.7548(7) 0.1485(8) 0.040(3) Uani 1 1 d .
C26 C -0.3050(10) 0.6660(8) 0.1610(8) 0.045(3) Uani 1 1 d .
H26 H -0.2633 0.6228 0.1863 0.054 Uiso 1 1 calc R
C27 C -0.4187(10) 0.6424(8) 0.1370(9) 0.049(3) Uani 1 1 d .
H27 H -0.4564 0.5841 0.1482 0.059 Uiso 1 1 calc R
C28 C -0.4792(10) 0.7039(8) 0.0963(8) 0.042(3) Uani 1 1 d .
H28 H -0.5581 0.6855 0.0760 0.051 Uiso 1 1 calc R
C29 C -0.4298(9) 0.7883(8) 0.0846(7) 0.040(3) Uani 1 1 d .
H29 H -0.4735 0.8302 0.0591 0.047 Uiso 1 1 calc R
C30 C -0.3140(9) 0.8144(7) 0.1103(7) 0.037(3) Uani 1 1 d .
H30 H -0.2790 0.8744 0.1015 0.045 Uiso 1 1 calc R
C31 C 0.5658(10) 0.2109(7) 0.5993(8) 0.040(3) Uani 1 1 d .
C32 C 0.4604(11) 0.1506(8) 0.5415(8) 0.052(3) Uani 1 1 d .
H32A H 0.3945 0.1588 0.5631 0.078 Uiso 1 1 calc R
H32B H 0.4671 0.0870 0.5447 0.078 Uiso 1 1 calc R
H32C H 0.4521 0.1673 0.4796 0.078 Uiso 1 1 calc R
C33 C 0.6713(10) 0.1966(8) 0.5749(8) 0.047(3) Uani 1 1 d .
H33A H 0.7341 0.2444 0.6048 0.070 Uiso 1 1 calc R
H33B H 0.6630 0.1984 0.5103 0.070 Uiso 1 1 calc R
H33C H 0.6859 0.1375 0.5936 0.070 Uiso 1 1 calc R
C34 C 0.5733(10) 0.2012(8) 0.7008(8) 0.045(3) Uani 1 1 d .
H34A H 0.4981 0.1989 0.7129 0.054 Uiso 1 1 calc R
H34B H 0.5953 0.1431 0.7170 0.054 Uiso 1 1 calc R
C35 C 0.6550(10) 0.2766(9) 0.7588(8) 0.043(3) Uani 1 1 d .
C36 C 0.7265(10) 0.2520(8) 0.8442(8) 0.048(3) Uani 1 1 d .
H36A H 0.7455 0.3032 0.8885 0.072 Uiso 1 1 calc R
H36B H 0.7953 0.2379 0.8320 0.072 Uiso 1 1 calc R
H36C H 0.6846 0.1991 0.8670 0.072 Uiso 1 1 calc R
C37 C 0.8058(9) 0.4667(8) 0.3802(8) 0.039(3) Uani 1 1 d .
C38 C 0.8919(9) 0.5466(8) 0.4273(8) 0.044(3) Uani 1 1 d .
H38A H 0.8744 0.6025 0.4017 0.066 Uiso 1 1 calc R
H38B H 0.9663 0.5405 0.4200 0.066 Uiso 1 1 calc R
H38C H 0.8913 0.5490 0.4907 0.066 Uiso 1 1 calc R
C39 C 0.8335(11) 0.3769(8) 0.4232(8) 0.049(3) Uani 1 1 d .
H39A H 0.7645 0.3306 0.4147 0.073 Uiso 1 1 calc R
H39B H 0.8662 0.3896 0.4869 0.073 Uiso 1 1 calc R
H39C H 0.8869 0.3549 0.3944 0.073 Uiso 1 1 calc R
C40 C 0.7948(10) 0.4619(8) 0.2795(8) 0.047(3) Uani 1 1 d .
H40A H 0.8304 0.5222 0.2637 0.057 Uiso 1 1 calc R
H40B H 0.8401 0.4187 0.2659 0.057 Uiso 1 1 calc R
C41 C 0.6867(11) 0.4369(7) 0.2208(7) 0.037(3) Uani 1 1 d .
C42 C 0.6786(12) 0.4226(9) 0.1242(8) 0.054(3) Uani 1 1 d .
H42A H 0.5996 0.4067 0.0932 0.081 Uiso 1 1 calc R
H42B H 0.7160 0.3733 0.1137 0.081 Uiso 1 1 calc R
H42C H 0.7149 0.4783 0.1017 0.081 Uiso 1 1 calc R
O1 O -0.3798(6) 1.1931(5) 0.1027(5) 0.0413(19) Uani 1 1 d .
O2 O 0.1393(6) 1.3384(5) 0.1182(5) 0.0351(18) Uani 1 1 d .
O3 O 0.6620(6) 0.3530(5) 0.7364(5) 0.046(2) Uani 1 1 d .
O4 O 0.6000(6) 0.4328(5) 0.2473(5) 0.045(2) Uani 1 1 d .
P1 P -0.0969(2) 0.79297(19) 0.17835(19) 0.0329(7) Uani 1 1 d .
S1 S -0.0656(2) 1.03162(18) 0.16721(19) 0.0342(6) Uani 1 1 d .
S2 S -0.1207(2) 1.24206(18) 0.09325(19) 0.0357(7) Uani 1 1 d .
S3 S -0.3311(2) 1.02188(19) -0.02103(19) 0.0344(7) Uani 1 1 d .
S4 S -0.1610(2) 0.85925(18) -0.05247(18) 0.0322(6) Uani 1 1 d .
S5 S 0.6988(2) 0.48362(18) 0.58009(19) 0.0370(7) Uani 1 1 d .
S6 S 0.5057(2) 0.34297(19) 0.40841(19) 0.0382(7) Uani 1 1 d .
S7 S 0.3941(3) 0.3790(2) 0.6285(2) 0.0416(7) Uani 1 1 d .
Cl1 Cl 0.2845(2) 1.00114(19) 0.23461(18) 0.0376(6) Uani 1 1 d .
Cu1 Cu -0.04416(11) 0.90212(9) 0.08797(9) 0.0332(3) Uani 1 1 d .
Sn1 Sn -0.23566(6) 1.09987(5) 0.11774(5) 0.03219(19) Uani 1 1 d .
Sn2 Sn 0.04575(6) 1.18228(5) 0.14783(5) 0.03026(19) Uani 1 1 d .
Sn3 Sn 0.16096(6) 0.97486(5) 0.08354(5) 0.03081(19) Uani 1 1 d .
Sn4 Sn 0.55205(6) 0.35315(5) 0.57267(5) 0.0341(2) Uani 1 1 d .
Sn5 Sn 0.64732(6) 0.47658(5) 0.41539(5) 0.0345(2) Uani 1 1 d .
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
C4 C1 C2 111.8(10) . .
C4 C1 C3 110.6(10) . .
C2 C1 C3 110.1(10) . .
C4 C1 Sn1 108.5(7) . .
C2 C1 Sn1 111.7(7) . .
C3 C1 Sn1 103.9(7) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 C5 114.3(10) . .
C1 C4 H4A 108.7 . .
C5 C4 H4A 108.7 . .
C1 C4 H4B 108.7 . .
C5 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
O1 C5 C6 123.5(11) . .
O1 C5 C4 119.0(10) . .
C6 C5 C4 117.5(11) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C10 C7 C9 111.4(9) . .
C10 C7 C8 107.8(9) . .
C9 C7 C8 110.2(9) . .
C10 C7 Sn2 108.4(7) . .
C9 C7 Sn2 109.0(7) . .
C8 C7 Sn2 110.0(7) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 C11 113.5(9) . .
C7 C10 H10A 108.9 . .
C11 C10 H10A 108.9 . .
C7 C10 H10B 108.9 . .
C11 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
O2 C11 C12 121.7(10) . .
O2 C11 C10 120.6(10) . .
C12 C11 C10 117.6(10) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 117.5(10) . .
C14 C13 P1 120.4(9) . .
C18 C13 P1 122.1(9) . .
C15 C14 C13 122.0(11) . .
C15 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C14 C15 C16 118.5(12) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C17 C16 C15 120.9(12) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 120.3(12) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C13 120.7(12) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
C24 C19 C20 115.5(10) . .
C24 C19 P1 119.5(8) . .
C20 C19 P1 125.0(8) . .
C21 C20 C19 121.5(11) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C22 C21 C20 121.6(11) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C21 C22 C23 117.9(11) . .
C21 C22 H22 121.0 . .
C23 C22 H22 121.0 . .
C24 C23 C22 121.0(12) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C19 122.4(11) . .
C23 C24 H24 118.8 . .
C19 C24 H24 118.8 . .
C30 C25 C26 116.6(11) . .
C30 C25 P1 119.2(8) . .
C26 C25 P1 124.3(9) . .
C27 C26 C25 120.8(11) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C28 119.6(11) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C29 C28 C27 121.9(11) . .
C29 C28 H28 119.1 . .
C27 C28 H28 119.1 . .
C28 C29 C30 119.4(11) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C25 121.6(10) . .
C29 C30 H30 119.2 . .
C25 C30 H30 119.2 . .
C33 C31 C32 112.7(10) . .
C33 C31 C34 110.6(9) . .
C32 C31 C34 112.7(10) . .
C33 C31 Sn4 107.1(8) . .
C32 C31 Sn4 106.4(7) . .
C34 C31 Sn4 107.0(7) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C31 113.9(9) . .
C35 C34 H34A 108.8 . .
C31 C34 H34A 108.8 . .
C35 C34 H34B 108.8 . .
C31 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
O3 C35 C34 119.5(11) . .
O3 C35 C36 122.8(11) . .
C34 C35 C36 117.7(10) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C40 113.0(10) . .
C38 C37 C39 109.1(10) . .
C40 C37 C39 112.1(9) . .
C38 C37 Sn5 106.7(7) . .
C40 C37 Sn5 111.8(7) . .
C39 C37 Sn5 103.5(7) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C37 120.2(10) . .
C41 C40 H40A 107.3 . .
C37 C40 H40A 107.3 . .
C41 C40 H40B 107.3 . .
C37 C40 H40B 107.3 . .
H40A C40 H40B 106.9 . .
O4 C41 C40 121.9(10) . .
O4 C41 C42 118.6(11) . .
C40 C41 C42 119.3(11) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C5 O1 Sn1 112.1(7) . .
C11 O2 Sn2 107.6(6) . .
C19 P1 C25 102.5(5) . .
C19 P1 C13 104.9(5) . .
C25 P1 C13 106.3(5) . .
C19 P1 Cu1 117.8(4) . .
C25 P1 Cu1 109.4(4) . .
C13 P1 Cu1 114.8(4) . .
Cu1 S1 Sn2 119.13(12) . .
Cu1 S1 Sn1 120.48(12) . .
Sn2 S1 Sn1 86.25(9) . .
Sn2 S2 Sn1 89.83(9) . .
Sn1 S3 Sn3 96.59(10) . 2_575
Cu1 S4 Sn2 107.07(11) . 2_575
Cu1 S4 Sn3 90.72(10) . 2_575
Sn2 S4 Sn3 102.70(10) 2_575 2_575
Sn4 S5 Sn5 87.25(10) . .
Sn5 S6 Sn4 87.51(10) . .
Sn4 S7 Sn5 109.61(12) . 2_666
P1 Cu1 S4 106.03(11) . .
P1 Cu1 S1 99.98(11) . .
S4 Cu1 S1 118.47(11) . .
P1 Cu1 Sn3 125.59(9) . .
S4 Cu1 Sn3 113.80(9) . .
S1 Cu1 Sn3 92.29(8) . .
C1 Sn1 S3 120.5(3) . .
C1 Sn1 S2 123.0(3) . .
S3 Sn1 S2 109.90(10) . .
C1 Sn1 O1 74.1(4) . .
S3 Sn1 O1 89.39(18) . .
S2 Sn1 O1 82.0(2) . .
C1 Sn1 S1 99.2(3) . .
S3 Sn1 S1 105.06(10) . .
S2 Sn1 S1 91.41(9) . .
O1 Sn1 S1 165.48(18) . .
C7 Sn2 S2 113.4(3) . .
C7 Sn2 S4 112.0(3) . 2_575
S2 Sn2 S4 123.27(10) . 2_575
C7 Sn2 S1 111.6(3) . .
S2 Sn2 S1 92.37(10) . .
S4 Sn2 S1 100.90(9) 2_575 .
C7 Sn2 O2 72.5(3) . .
S2 Sn2 O2 81.66(18) . .
S4 Sn2 O2 81.23(17) 2_575 .
S1 Sn2 O2 173.81(19) . .
Cl1 Sn3 S3 88.77(9) . 2_575
Cl1 Sn3 S4 97.45(9) . 2_575
S3 Sn3 S4 91.73(9) 2_575 2_575
Cl1 Sn3 Cu1 111.80(7) . .
S3 Sn3 Cu1 150.38(8) 2_575 .
S4 Sn3 Cu1 105.73(7) 2_575 .
C31 Sn4 S5 128.8(3) . .
C31 Sn4 S7 106.1(3) . .
S5 Sn4 S7 115.13(10) . .
C31 Sn4 S6 100.5(3) . .
S5 Sn4 S6 92.65(10) . .
S7 Sn4 S6 110.26(11) . .
C37 Sn5 S6 119.6(3) . .
C37 Sn5 S7 107.5(3) . 2_666
S6 Sn5 S7 123.02(11) . 2_666
C37 Sn5 S5 102.1(3) . .
S6 Sn5 S5 92.52(10) . .
S7 Sn5 S5 107.58(10) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C4 1.523(16) .
C1 C2 1.527(15) .
C1 C3 1.530(15) .
C1 Sn1 2.209(11) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.527(16) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 O1 1.234(13) .
C5 C6 1.463(15) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C10 1.470(15) .
C7 C9 1.528(14) .
C7 C8 1.547(15) .
C7 Sn2 2.182(11) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.532(15) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O2 1.228(13) .
C11 C12 1.510(15) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.373(15) .
C13 C18 1.417(16) .
C13 P1 1.813(11) .
C14 C15 1.369(16) .
C14 H14 0.9500 .
C15 C16 1.415(17) .
C15 H15 0.9500 .
C16 C17 1.335(17) .
C16 H16 0.9500 .
C17 C18 1.377(16) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.386(15) .
C19 C20 1.424(15) .
C19 P1 1.781(11) .
C20 C21 1.377(14) .
C20 H20 0.9500 .
C21 C22 1.370(16) .
C21 H21 0.9500 .
C22 C23 1.387(17) .
C22 H22 0.9500 .
C23 C24 1.385(15) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.395(15) .
C25 C26 1.428(15) .
C25 P1 1.812(12) .
C26 C27 1.361(16) .
C26 H26 0.9500 .
C27 C28 1.386(16) .
C27 H27 0.9500 .
C28 C29 1.335(15) .
C28 H28 0.9500 .
C29 C30 1.389(15) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C33 1.500(15) .
C31 C32 1.534(16) .
C31 C34 1.559(16) .
C31 Sn4 2.225(11) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.501(16) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 O3 1.202(13) .
C35 C36 1.519(16) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.504(16) .
C37 C40 1.528(15) .
C37 C39 1.586(15) .
C37 Sn5 2.193(11) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.431(16) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O4 1.230(13) .
C41 C42 1.480(16) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O1 Sn1 2.469(7) .
O2 Sn2 2.512(7) .
P1 Cu1 2.267(3) .
S1 Cu1 2.376(3) .
S1 Sn2 2.481(3) .
S1 Sn1 2.519(3) .
S2 Sn2 2.419(3) .
S2 Sn1 2.422(3) .
S3 Sn1 2.377(3) .
S3 Sn3 2.508(3) 2_575
S4 Cu1 2.337(3) .
S4 Sn2 2.420(3) 2_575
S4 Sn3 2.557(3) 2_575
S5 Sn4 2.395(3) .
S5 Sn5 2.477(3) .
S6 Sn5 2.392(3) .
S6 Sn4 2.469(3) .
S7 Sn4 2.409(3) .
S7 Sn5 2.413(3) 2_666
Cl1 Sn3 2.479(3) .
Cu1 Sn3 2.5982(15) .
Sn2 S4 2.420(3) 2_575
Sn3 S3 2.508(3) 2_575
Sn3 S4 2.557(3) 2_575
Sn5 S7 2.413(3) 2_666
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
C2 C1 C4 C5 -162.2(10) . .
C3 C1 C4 C5 74.7(12) . .
Sn1 C1 C4 C5 -38.6(11) . .
C1 C4 C5 O1 26.3(15) . .
C1 C4 C5 C6 -152.9(11) . .
C9 C7 C10 C11 -76.8(11) . .
C8 C7 C10 C11 162.2(9) . .
Sn2 C7 C10 C11 43.1(10) . .
C7 C10 C11 O2 -19.5(14) . .
C7 C10 C11 C12 163.5(10) . .
C18 C13 C14 C15 0.6(16) . .
P1 C13 C14 C15 -178.2(9) . .
C13 C14 C15 C16 0.9(18) . .
C14 C15 C16 C17 -2.6(19) . .
C15 C16 C17 C18 3(2) . .
C16 C17 C18 C13 -1.1(19) . .
C14 C13 C18 C17 -0.6(17) . .
P1 C13 C18 C17 178.2(9) . .
C24 C19 C20 C21 1.9(15) . .
P1 C19 C20 C21 -177.7(8) . .
C19 C20 C21 C22 -3.9(16) . .
C20 C21 C22 C23 3.9(17) . .
C21 C22 C23 C24 -2.2(18) . .
C22 C23 C24 C19 0.4(19) . .
C20 C19 C24 C23 -0.3(17) . .
P1 C19 C24 C23 179.4(9) . .
C30 C25 C26 C27 -0.6(17) . .
P1 C25 C26 C27 179.9(9) . .
C25 C26 C27 C28 3.0(19) . .
C26 C27 C28 C29 -4.4(19) . .
C27 C28 C29 C30 3.1(18) . .
C28 C29 C30 C25 -0.5(18) . .
C26 C25 C30 C29 -0.7(17) . .
P1 C25 C30 C29 178.9(9) . .
C33 C31 C34 C35 69.6(13) . .
C32 C31 C34 C35 -163.3(10) . .
Sn4 C31 C34 C35 -46.8(11) . .
C31 C34 C35 O3 39.5(15) . .
C31 C34 C35 C36 -140.1(10) . .
C38 C37 C40 C41 -139.3(11) . .
C39 C37 C40 C41 96.8(13) . .
Sn5 C37 C40 C41 -18.8(13) . .
C37 C40 C41 O4 11.9(17) . .
C37 C40 C41 C42 -173.1(10) . .
C6 C5 O1 Sn1 178.5(9) . .
C4 C5 O1 Sn1 -0.7(12) . .
C12 C11 O2 Sn2 165.5(8) . .
C10 C11 O2 Sn2 -11.4(11) . .
C24 C19 P1 C25 58.2(10) . .
C20 C19 P1 C25 -122.1(10) . .
C24 C19 P1 C13 169.1(9) . .
C20 C19 P1 C13 -11.3(11) . .
C24 C19 P1 Cu1 -61.9(10) . .
C20 C19 P1 Cu1 117.8(9) . .
C30 C25 P1 C19 -153.8(9) . .
C26 C25 P1 C19 25.8(11) . .
C30 C25 P1 C13 96.4(10) . .
C26 C25 P1 C13 -84.0(11) . .
C30 C25 P1 Cu1 -28.0(10) . .
C26 C25 P1 Cu1 151.5(9) . .
C14 C13 P1 C19 91.7(9) . .
C18 C13 P1 C19 -87.0(10) . .
C14 C13 P1 C25 -160.2(9) . .
C18 C13 P1 C25 21.1(10) . .
C14 C13 P1 Cu1 -39.1(10) . .
C18 C13 P1 Cu1 142.2(8) . .
C19 P1 Cu1 S4 79.2(4) . .
C25 P1 Cu1 S4 -37.3(4) . .
C13 P1 Cu1 S4 -156.6(4) . .
C19 P1 Cu1 S1 -157.2(4) . .
C25 P1 Cu1 S1 86.4(4) . .
C13 P1 Cu1 S1 -32.9(4) . .
C19 P1 Cu1 Sn3 -57.1(5) . .
C25 P1 Cu1 Sn3 -173.5(4) . .
C13 P1 Cu1 Sn3 67.2(4) . .
Sn2 S4 Cu1 P1 -110.96(12) 2_575 .
Sn3 S4 Cu1 P1 145.52(10) 2_575 .
Sn2 S4 Cu1 S1 137.88(11) 2_575 .
Sn3 S4 Cu1 S1 34.36(13) 2_575 .
Sn2 S4 Cu1 Sn3 31.09(12) 2_575 .
Sn3 S4 Cu1 Sn3 -72.43(9) 2_575 .
Sn2 S1 Cu1 P1 154.96(13) . .
Sn1 S1 Cu1 P1 -101.08(14) . .
Sn2 S1 Cu1 S4 -90.56(15) . .
Sn1 S1 Cu1 S4 13.40(18) . .
Sn2 S1 Cu1 Sn3 28.20(12) . .
Sn1 S1 Cu1 Sn3 132.16(11) . .
C4 C1 Sn1 S3 -52.5(8) . .
C2 C1 Sn1 S3 71.2(9) . .
C3 C1 Sn1 S3 -170.2(6) . .
C4 C1 Sn1 S2 96.2(8) . .
C2 C1 Sn1 S2 -140.1(7) . .
C3 C1 Sn1 S2 -21.5(9) . .
C4 C1 Sn1 O1 27.1(7) . .
C2 C1 Sn1 O1 150.8(9) . .
C3 C1 Sn1 O1 -90.6(7) . .
C4 C1 Sn1 S1 -166.1(7) . .
C2 C1 Sn1 S1 -42.4(8) . .
C3 C1 Sn1 S1 76.2(7) . .
Sn3 S3 Sn1 C1 -154.0(3) 2_575 .
Sn3 S3 Sn1 S2 53.68(11) 2_575 .
Sn3 S3 Sn1 O1 135.0(2) 2_575 .
Sn3 S3 Sn1 S1 -43.46(11) 2_575 .
Sn2 S2 Sn1 C1 99.0(4) . .
Sn2 S2 Sn1 S3 -109.45(10) . .
Sn2 S2 Sn1 O1 164.11(19) . .
Sn2 S2 Sn1 S1 -2.88(10) . .
C5 O1 Sn1 C1 -16.0(7) . .
C5 O1 Sn1 S3 106.0(7) . .
C5 O1 Sn1 S2 -143.8(7) . .
C5 O1 Sn1 S1 -79.9(11) . .
Cu1 S1 Sn1 C1 117.2(3) . .
Sn2 S1 Sn1 C1 -121.0(3) . .
Cu1 S1 Sn1 S3 -7.98(15) . .
Sn2 S1 Sn1 S3 113.86(9) . .
Cu1 S1 Sn1 S2 -119.03(13) . .
Sn2 S1 Sn1 S2 2.81(10) . .
Cu1 S1 Sn1 O1 178.2(8) . .
Sn2 S1 Sn1 O1 -60.0(8) . .
C10 C7 Sn2 S2 -107.2(7) . .
C9 C7 Sn2 S2 14.2(8) . .
C8 C7 Sn2 S2 135.2(7) . .
C10 C7 Sn2 S4 37.8(8) . 2_575
C9 C7 Sn2 S4 159.2(6) . 2_575
C8 C7 Sn2 S4 -79.8(8) . 2_575
C10 C7 Sn2 S1 150.1(6) . .
C9 C7 Sn2 S1 -88.5(7) . .
C8 C7 Sn2 S1 32.5(8) . .
C10 C7 Sn2 O2 -34.8(7) . .
C9 C7 Sn2 O2 86.6(7) . .
C8 C7 Sn2 O2 -152.4(8) . .
Sn1 S2 Sn2 C7 -111.9(3) . .
Sn1 S2 Sn2 S4 107.61(11) . 2_575
Sn1 S2 Sn2 S1 2.92(10) . .
Sn1 S2 Sn2 O2 -178.68(18) . .
Cu1 S1 Sn2 C7 -123.4(3) . .
Sn1 S1 Sn2 C7 113.5(3) . .
Cu1 S1 Sn2 S2 120.24(13) . .
Sn1 S1 Sn2 S2 -2.82(10) . .
Cu1 S1 Sn2 S4 -4.31(15) . 2_575
Sn1 S1 Sn2 S4 -127.36(9) . 2_575
C11 O2 Sn2 C7 26.5(7) . .
C11 O2 Sn2 S2 144.4(7) . .
C11 O2 Sn2 S4 -89.9(7) . 2_575
P1 Cu1 Sn3 Cl1 -39.64(14) . .
S4 Cu1 Sn3 Cl1 -173.02(11) . .
S1 Cu1 Sn3 Cl1 64.36(10) . .
P1 Cu1 Sn3 S3 91.44(18) . 2_575
S4 Cu1 Sn3 S3 -41.94(18) . 2_575
S1 Cu1 Sn3 S3 -164.56(16) . 2_575
P1 Cu1 Sn3 S4 -144.58(12) . 2_575
S4 Cu1 Sn3 S4 82.04(11) . 2_575
S1 Cu1 Sn3 S4 -40.58(10) . 2_575
C33 C31 Sn4 S5 -30.4(9) . .
C32 C31 Sn4 S5 -151.1(6) . .
C34 C31 Sn4 S5 88.2(8) . .
C33 C31 Sn4 S7 -173.5(7) . .
C32 C31 Sn4 S7 65.8(8) . .
C34 C31 Sn4 S7 -54.9(7) . .
C33 C31 Sn4 S6 71.6(8) . .
C32 C31 Sn4 S6 -49.1(8) . .
C34 C31 Sn4 S6 -169.8(7) . .
Sn5 S5 Sn4 C31 107.7(4) . .
Sn5 S5 Sn4 S7 -111.89(11) . .
Sn5 S5 Sn4 S6 1.97(10) . .
Sn5 S7 Sn4 C31 -171.7(3) 2_666 .
Sn5 S7 Sn4 S5 39.46(16) 2_666 .
Sn5 S7 Sn4 S6 -63.69(15) 2_666 .
Sn5 S6 Sn4 C31 -132.3(3) . .
Sn5 S6 Sn4 S5 -2.04(10) . .
Sn5 S6 Sn4 S7 116.01(10) . .
C38 C37 Sn5 S6 -155.7(6) . .
C40 C37 Sn5 S6 80.3(8) . .
C39 C37 Sn5 S6 -40.6(8) . .
C38 C37 Sn5 S7 57.5(8) . 2_666
C40 C37 Sn5 S7 -66.6(8) . 2_666
C39 C37 Sn5 S7 172.5(6) . 2_666
C38 C37 Sn5 S5 -55.6(8) . .
C40 C37 Sn5 S5 -179.7(7) . .
C39 C37 Sn5 S5 59.5(7) . .
Sn4 S6 Sn5 C37 107.5(4) . .
Sn4 S6 Sn5 S7 -110.93(11) . 2_666
Sn4 S6 Sn5 S5 1.97(10) . .
Sn4 S5 Sn5 C37 -123.1(3) . .
Sn4 S5 Sn5 S6 -2.04(10) . .
Sn4 S5 Sn5 S7 123.85(10) . 2_666
