#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303154.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_4303154
loop_
_publ_author_name
'Yan-Gong Han'
'Chao Xu'
'Taike Duan'
'Fang-Hui Wu'
'Qian-Feng Zhang'
'Wa-Hung Leung'
_publ_section_title
;
Heterometallic Aggregates of Copper(I) with Metalloligand Sn(edt)2 (edt =
ethane-1,2-dithiolate): Syntheses and Structures of
[Sn(edt)2Cl(μ-I)(μ3-I)(CuPPh3)3], [Sn(edt)2(μ-Br)2(μ3-Br)2(CuPPh3)4],
and [{Sn(edt)2}3(μ-OH)3Cu5(PPh3)8][PF6]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8796
_journal_page_last               8802
_journal_paper_doi               10.1021/ic9009515
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C60 H59 Cl3 Cu3 I2 O P3 S4 Sn'
_chemical_formula_weight         1686.68
_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                99.5610(10)
_cell_angle_beta                 104.3620(10)
_cell_angle_gamma                101.8300(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9411(3)
_cell_length_b                   15.9580(3)
_cell_length_c                   16.8180(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.57
_cell_volume                     3453.51(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64000
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_T_max  0.5405
_exptl_absorpt_correction_T_min  0.4340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         15819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0602
_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)+(0.1335P)²+8.1146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2038
_reflns_number_gt                12862
_reflns_number_total             15819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009515_si_001_1.cif
_cod_data_source_block           Cpd1_p1bar
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3453.50(12)
_cod_database_code               4303154
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_assembly
_atom_site_disorder_group
Sn1 Sn 0.98232(3) 0.71335(2) 0.53449(2) 0.03599(11) Uani 1 1 d . . .
Cu1 Cu 0.81366(5) 0.80499(5) 0.56860(5) 0.04472(18) Uani 1 1 d . . .
Cu2 Cu 1.11030(6) 0.81558(5) 0.77114(5) 0.04841(19) Uani 1 1 d . . .
Cu3 Cu 0.95181(6) 0.64049(6) 0.73004(5) 0.0535(2) Uani 1 1 d . . .
I1 I 0.89870(3) 0.79998(2) 0.72608(2) 0.04017(11) Uani 1 1 d . . .
I2 I 1.14014(6) 0.68085(5) 0.83135(5) 0.0959(2) Uani 1 1 d . . .
Cl1 Cl 1.03448(15) 0.66217(11) 0.41474(11) 0.0602(4) Uani 1 1 d . . .
S1 S 0.79203(11) 0.66335(10) 0.47703(9) 0.0441(3) Uani 1 1 d . . .
S2 S 0.95584(11) 0.86007(9) 0.51458(9) 0.0407(3) Uani 1 1 d . . .
S3 S 1.14673(10) 0.79314(10) 0.64185(9) 0.0430(3) Uani 1 1 d . . .
S4 S 0.97487(11) 0.58605(9) 0.60153(10) 0.0435(3) Uani 1 1 d . . .
P1 P 0.68536(10) 0.87015(9) 0.54802(9) 0.0364(3) Uani 1 1 d . . .
P2 P 1.19817(11) 0.94594(10) 0.85883(9) 0.0390(3) Uani 1 1 d . . .
P3 P 0.84265(14) 0.56441(10) 0.78633(10) 0.0473(3) Uani 1 1 d . . .
C1 C 1.0633(5) 0.9318(4) 0.6005(4) 0.0480(13) Uani 1 1 d . . .
H1A H 1.0778 0.9902 0.5897 0.058 Uiso 1 1 calc R . .
H1B H 1.0446 0.9362 0.6526 0.058 Uiso 1 1 calc R . .
C2 C 1.1594(5) 0.8985(4) 0.6111(4) 0.0480(13) Uani 1 1 d . . .
H2A H 1.2157 0.9420 0.6535 0.058 Uiso 1 1 calc R . .
H2B H 1.1766 0.8925 0.5583 0.058 Uiso 1 1 calc R . .
C3 C 0.7684(5) 0.5696(4) 0.5240(5) 0.0520(14) Uani 1 1 d . . .
H3A H 0.7631 0.5898 0.5800 0.062 Uiso 1 1 calc R . .
H3B H 0.7032 0.5294 0.4906 0.062 Uiso 1 1 calc R . .
C4 C 0.8510(5) 0.5201(4) 0.5304(5) 0.0532(15) Uani 1 1 d . . .
H4A H 0.8583 0.5018 0.4748 0.064 Uiso 1 1 calc R . .
H4B H 0.8300 0.4676 0.5503 0.064 Uiso 1 1 calc R . .
C11 C 0.6287(4) 0.8658(4) 0.4373(4) 0.0436(12) Uani 1 1 d . . .
C12 C 0.6122(5) 0.9394(5) 0.4060(5) 0.0565(16) Uani 1 1 d . . .
H12 H 0.6310 0.9944 0.4428 0.068 Uiso 1 1 calc R . .
C13 C 0.5676(6) 0.9307(7) 0.3201(6) 0.073(2) Uani 1 1 d . . .
H13 H 0.5584 0.9802 0.2999 0.087 Uiso 1 1 calc R . .
C14 C 0.5374(7) 0.8503(8) 0.2652(5) 0.082(3) Uani 1 1 d . . .
H14 H 0.5052 0.8442 0.2083 0.098 Uiso 1 1 calc R . .
C15 C 0.5562(7) 0.7765(7) 0.2967(5) 0.080(2) Uani 1 1 d . . .
H15 H 0.5367 0.7214 0.2602 0.096 Uiso 1 1 calc R . .
C16 C 0.6027(6) 0.7859(5) 0.3802(5) 0.0601(16) Uani 1 1 d . . .
H16 H 0.6172 0.7372 0.3994 0.072 Uiso 1 1 calc R . .
C21 C 0.5736(4) 0.8250(4) 0.5801(4) 0.0411(11) Uani 1 1 d . . .
C22 C 0.4767(5) 0.8356(5) 0.5438(5) 0.0544(15) Uani 1 1 d . . .
H22 H 0.4668 0.8665 0.5015 0.065 Uiso 1 1 calc R . .
C23 C 0.3943(6) 0.7991(6) 0.5718(6) 0.070(2) Uani 1 1 d . . .
H23 H 0.3299 0.8068 0.5480 0.084 Uiso 1 1 calc R . .
C24 C 0.4059(7) 0.7540(6) 0.6311(6) 0.075(2) Uani 1 1 d . . .
H24 H 0.3499 0.7307 0.6486 0.090 Uiso 1 1 calc R . .
C25 C 0.4996(7) 0.7413(6) 0.6670(6) 0.077(2) Uani 1 1 d . . .
H25 H 0.5071 0.7089 0.7082 0.093 Uiso 1 1 calc R . .
C26 C 0.5849(6) 0.7773(5) 0.6414(5) 0.0597(17) Uani 1 1 d . . .
H26 H 0.6487 0.7690 0.6659 0.072 Uiso 1 1 calc R . .
C31 C 0.7223(4) 0.9869(4) 0.5979(4) 0.0418(12) Uani 1 1 d . . .
C32 C 0.8107(5) 1.0375(4) 0.5885(5) 0.0531(15) Uani 1 1 d . . .
H32 H 0.8507 1.0107 0.5611 0.064 Uiso 1 1 calc R . .
C33 C 0.8398(6) 1.1290(5) 0.6201(5) 0.0609(17) Uani 1 1 d . . .
H33 H 0.8982 1.1631 0.6127 0.073 Uiso 1 1 calc R . .
C34 C 0.7832(7) 1.1669(5) 0.6607(6) 0.071(2) Uani 1 1 d . . .
H34 H 0.8026 1.2277 0.6805 0.085 Uiso 1 1 calc R . .
C35 C 0.6973(7) 1.1191(5) 0.6743(7) 0.083(3) Uani 1 1 d . . .
H35 H 0.6615 1.1467 0.7057 0.100 Uiso 1 1 calc R . .
C36 C 0.6643(5) 1.0279(5) 0.6401(6) 0.0631(19) Uani 1 1 d . . .
H36 H 0.6040 0.9952 0.6456 0.076 Uiso 1 1 calc R . .
C41 C 1.1617(4) 1.0393(4) 0.8207(3) 0.0403(11) Uani 1 1 d . . .
C42 C 1.2207(5) 1.0914(4) 0.7840(4) 0.0480(13) Uani 1 1 d . . .
H42 H 1.2849 1.0837 0.7837 0.058 Uiso 1 1 calc R . .
C43 C 1.1851(6) 1.1556(5) 0.7473(5) 0.0605(17) Uani 1 1 d . . .
H43 H 1.2254 1.1901 0.7221 0.073 Uiso 1 1 calc R . .
C44 C 1.0912(6) 1.1678(5) 0.7481(5) 0.0664(19) Uani 1 1 d . . .
H44 H 1.0675 1.2105 0.7235 0.080 Uiso 1 1 calc R . .
C45 C 1.0306(6) 1.1163(5) 0.7859(5) 0.0624(18) Uani 1 1 d . . .
H45 H 0.9669 1.1249 0.7870 0.075 Uiso 1 1 calc R . .
C46 C 1.0664(5) 1.0523(4) 0.8218(4) 0.0473(13) Uani 1 1 d . . .
H46 H 1.0262 1.0177 0.8469 0.057 Uiso 1 1 calc R . .
C51 C 1.3364(4) 0.9689(4) 0.8728(4) 0.0436(12) Uani 1 1 d . . .
C52 C 1.4050(5) 1.0481(5) 0.9211(4) 0.0558(15) Uani 1 1 d . . .
H52 H 1.3809 1.0904 0.9498 0.067 Uiso 1 1 calc R . .
C53 C 1.5065(6) 1.0643(6) 0.9270(5) 0.070(2) Uani 1 1 d . . .
H53 H 1.5508 1.1178 0.9589 0.084 Uiso 1 1 calc R . .
C54 C 1.5441(6) 1.0028(8) 0.8865(6) 0.077(3) Uani 1 1 d . . .
H54 H 1.6136 1.0136 0.8912 0.092 Uiso 1 1 calc R . .
C55 C 1.4767(7) 0.9239(7) 0.8382(6) 0.079(3) Uani 1 1 d . . .
H55 H 1.5010 0.8820 0.8093 0.094 Uiso 1 1 calc R . .
C56 C 1.3767(5) 0.9076(6) 0.8328(5) 0.0607(17) Uani 1 1 d . . .
H56 H 1.3332 0.8536 0.8014 0.073 Uiso 1 1 calc R . .
C61 C 1.1903(4) 0.9646(4) 0.9677(4) 0.0461(13) Uani 1 1 d . . .
C62 C 1.2038(7) 1.0469(6) 1.0158(5) 0.067(2) Uani 1 1 d . . .
H62 H 1.2144 1.0956 0.9922 0.081 Uiso 1 1 calc R . .
C63 C 1.2017(7) 1.0588(7) 1.0996(5) 0.076(2) Uani 1 1 d . . .
H63 H 1.2114 1.1149 1.1317 0.091 Uiso 1 1 calc R . .
C64 C 1.1858(6) 0.9886(8) 1.1333(5) 0.083(3) Uani 1 1 d . . .
H64 H 1.1836 0.9962 1.1888 0.100 Uiso 1 1 calc R . .
C65 C 1.1726(7) 0.9054(7) 1.0867(6) 0.083(3) Uani 1 1 d . . .
H65 H 1.1629 0.8575 1.1112 0.099 Uiso 1 1 calc R . .
C66 C 1.1738(6) 0.8924(5) 1.0029(5) 0.0650(18) Uani 1 1 d . . .
H66 H 1.1636 0.8361 0.9711 0.078 Uiso 1 1 calc R . .
C71 C 0.7168(5) 0.5091(4) 0.7115(4) 0.0522(14) Uani 1 1 d . . .
C72 C 0.6472(6) 0.5548(6) 0.6906(5) 0.0670(19) Uani 1 1 d . . .
H72 H 0.6606 0.6132 0.7187 0.080 Uiso 1 1 calc R . .
C73 C 0.5536(7) 0.5152(8) 0.6264(7) 0.089(3) Uani 1 1 d . . .
H73 H 0.5062 0.5477 0.6124 0.107 Uiso 1 1 calc R . .
C74 C 0.5331(8) 0.4307(8) 0.5857(8) 0.100(3) Uani 1 1 d . . .
H74 H 0.4719 0.4044 0.5434 0.120 Uiso 1 1 calc R . .
C75 C 0.6012(10) 0.3859(7) 0.6068(9) 0.116(4) Uani 1 1 d . . .
H75 H 0.5858 0.3274 0.5784 0.139 Uiso 1 1 calc R . .
C76 C 0.6959(8) 0.4212(5) 0.6698(7) 0.085(3) Uani 1 1 d . . .
H76 H 0.7423 0.3876 0.6830 0.102 Uiso 1 1 calc R . .
C81 C 0.8148(6) 0.6267(5) 0.8740(4) 0.0588(17) Uani 1 1 d . . .
C82 C 0.8847(7) 0.7060(5) 0.9207(4) 0.0600(17) Uani 1 1 d . . .
H82 H 0.9427 0.7270 0.9047 0.072 Uiso 1 1 calc R . .
C83 C 0.8684(9) 0.7531(6) 0.9898(5) 0.083(3) Uani 1 1 d . . .
H83 H 0.9167 0.8052 1.0202 0.099 Uiso 1 1 calc R . .
C84 C 0.7879(10) 0.7278(8) 1.0145(6) 0.096(3) Uani 1 1 d . . .
H84 H 0.7774 0.7631 1.0598 0.115 Uiso 1 1 calc R . .
C85 C 0.7188(12) 0.6488(12) 0.9733(10) 0.136(6) Uani 1 1 d . . .
H85 H 0.6638 0.6290 0.9934 0.163 Uiso 1 1 calc R . .
C86 C 0.7297(9) 0.5955(7) 0.8990(7) 0.093(3) Uani 1 1 d . . .
H86 H 0.6818 0.5428 0.8697 0.111 Uiso 1 1 calc R . .
C91 C 0.8891(8) 0.4772(5) 0.8278(5) 0.070(2) Uani 1 1 d . . .
C92 C 0.8753(14) 0.4534(13) 0.8965(12) 0.152(6) Uiso 1 1 d . . .
H92 H 0.8399 0.4845 0.9254 0.183 Uiso 1 1 calc R . .
C93 C 0.9116(19) 0.3798(16) 0.9334(16) 0.193(9) Uiso 1 1 d . . .
H93 H 0.8995 0.3621 0.9808 0.232 Uiso 1 1 calc R . .
C94 C 0.9632(15) 0.3458(13) 0.8857(12) 0.149(6) Uiso 1 1 d . . .
H94 H 0.9813 0.2952 0.8970 0.179 Uiso 1 1 calc R . .
C95 C 0.9938(11) 0.3770(8) 0.8203(11) 0.125(5) Uani 1 1 d . . .
H95 H 1.0376 0.3529 0.7953 0.150 Uiso 1 1 calc R . .
C96 C 0.9567(9) 0.4440(7) 0.7946(9) 0.099(3) Uani 1 1 d . . .
H96 H 0.9784 0.4677 0.7532 0.119 Uiso 1 1 calc R . .
Cl1S Cl 0.2675(8) 0.4188(7) 0.7992(7) 0.281(4) Uiso 1 1 d . . .
Cl2S Cl 0.3276(7) 0.5477(6) 0.7104(5) 0.238(3) Uiso 1 1 d . . .
C1S C 0.2288(13) 0.4814(11) 0.7336(11) 0.135(5) Uiso 1 1 d . . .
H1S1 H 0.1918 0.5183 0.7588 0.162 Uiso 1 1 calc R . .
H1S2 H 0.1816 0.4436 0.6815 0.162 Uiso 1 1 calc R . .
O1S O 0.455(2) 0.609(2) 0.0635(19) 0.177(10) Uiso 0.50 1 d P . .
C2S C 0.414(4) 0.658(3) 0.044(3) 0.187(17) Uiso 0.50 1 d P . .
C3S C 0.331(4) 0.688(3) 0.080(3) 0.182(16) Uiso 0.50 1 d P . .
O3W O 0.4741(16) 0.7231(13) -0.0743(13) 0.127(6) Uiso 0.50 1 d P . .
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
Cl1 Sn1 S3 102.99(6) . . ?
Cl1 Sn1 S4 101.57(5) . . ?
S3 Sn1 S4 90.29(5) . . ?
Cl1 Sn1 S1 101.71(6) . . ?
S3 Sn1 S1 155.08(5) . . ?
S4 Sn1 S1 87.91(5) . . ?
Cl1 Sn1 S2 102.61(5) . . ?
S3 Sn1 S2 87.68(5) . . ?
S4 Sn1 S2 155.57(5) . . ?
S1 Sn1 S2 83.84(5) . . ?
Cl1 Sn1 Cu1 136.21(5) . . ?
S3 Sn1 Cu1 108.04(4) . . ?
S4 Sn1 Cu1 108.30(4) . . ?
S1 Sn1 Cu1 49.64(4) . . ?
S2 Sn1 Cu1 49.89(4) . . ?
P1 Cu1 S1 118.85(6) . . ?
P1 Cu1 S2 116.62(6) . . ?
S1 Cu1 S2 86.52(5) . . ?
P1 Cu1 I1 116.05(5) . . ?
S1 Cu1 I1 108.97(4) . . ?
S2 Cu1 I1 105.65(4) . . ?
P1 Cu1 Sn1 161.04(5) . . ?
S1 Cu1 Sn1 51.41(4) . . ?
S2 Cu1 Sn1 51.68(3) . . ?
I1 Cu1 Sn1 82.79(2) . . ?
P2 Cu2 S3 114.05(6) . . ?
P2 Cu2 I2 114.27(5) . . ?
S3 Cu2 I2 105.18(5) . . ?
P2 Cu2 I1 111.38(5) . . ?
S3 Cu2 I1 103.95(4) . . ?
I2 Cu2 I1 107.21(3) . . ?
P2 Cu2 Cu3 150.72(5) . . ?
S3 Cu2 Cu3 95.20(5) . . ?
I2 Cu2 Cu3 55.10(3) . . ?
I1 Cu2 Cu3 57.07(2) . . ?
P3 Cu3 S4 123.45(7) . . ?
P3 Cu3 I2 110.23(6) . . ?
S4 Cu3 I2 101.58(5) . . ?
P3 Cu3 I1 105.54(5) . . ?
S4 Cu3 I1 108.83(5) . . ?
I2 Cu3 I1 106.13(3) . . ?
P3 Cu3 Cu2 140.23(6) . . ?
S4 Cu3 Cu2 96.27(5) . . ?
I2 Cu3 Cu2 53.73(3) . . ?
I1 Cu3 Cu2 57.24(2) . . ?
Cu1 I1 Cu3 109.79(3) . . ?
Cu1 I1 Cu2 115.69(3) . . ?
Cu3 I1 Cu2 65.68(2) . . ?
Cu2 I2 Cu3 71.17(3) . . ?
C3 S1 Cu1 115.0(2) . . ?
C3 S1 Sn1 99.5(2) . . ?
Cu1 S1 Sn1 78.95(5) . . ?
C1 S2 Cu1 109.9(2) . . ?
C1 S2 Sn1 99.7(2) . . ?
Cu1 S2 Sn1 78.42(4) . . ?
C2 S3 Cu2 106.1(2) . . ?
C2 S3 Sn1 97.6(2) . . ?
Cu2 S3 Sn1 106.10(6) . . ?
C4 S4 Cu3 108.3(2) . . ?
C4 S4 Sn1 96.0(2) . . ?
Cu3 S4 Sn1 103.11(6) . . ?
C11 P1 C31 104.1(3) . . ?
C11 P1 C21 102.1(3) . . ?
C31 P1 C21 104.5(3) . . ?
C11 P1 Cu1 112.5(2) . . ?
C31 P1 Cu1 114.40(19) . . ?
C21 P1 Cu1 117.68(19) . . ?
C51 P2 C41 104.1(3) . . ?
C51 P2 C61 103.3(3) . . ?
C41 P2 C61 104.0(3) . . ?
C51 P2 Cu2 113.0(2) . . ?
C41 P2 Cu2 113.07(19) . . ?
C61 P2 Cu2 118.0(2) . . ?
C81 P3 C91 103.9(3) . . ?
C81 P3 C71 104.4(4) . . ?
C91 P3 C71 104.8(4) . . ?
C81 P3 Cu3 116.1(3) . . ?
C91 P3 Cu3 112.5(3) . . ?
C71 P3 Cu3 113.9(2) . . ?
C2 C1 S2 112.3(4) . . ?
C2 C1 H1A 109.1 . . ?
S2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
S2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 S3 113.8(4) . . ?
C1 C2 H2A 108.8 . . ?
S3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
S3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S1 113.5(5) . . ?
C4 C3 H3A 108.9 . . ?
S1 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
S1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 S4 112.7(4) . . ?
C3 C4 H4A 109.0 . . ?
S4 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
S4 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C16 C11 C12 118.0(6) . . ?
C16 C11 P1 118.3(5) . . ?
C12 C11 P1 123.7(5) . . ?
C13 C12 C11 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 118.6(8) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 120.3(9) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.8(8) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C26 C21 C22 118.7(6) . . ?
C26 C21 P1 118.8(5) . . ?
C22 C21 P1 122.5(5) . . ?
C21 C22 C23 119.3(7) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 121.6(7) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.0(8) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 119.9(7) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C32 C31 C36 119.1(6) . . ?
C32 C31 P1 117.1(5) . . ?
C36 C31 P1 123.7(5) . . ?
C31 C32 C33 120.1(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.7(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 122.2(7) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 119.0(7) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 119.8(7) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C42 C41 C46 119.1(6) . . ?
C42 C41 P2 122.3(4) . . ?
C46 C41 P2 118.3(5) . . ?
C41 C42 C43 120.7(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.0(7) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.2(7) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.3(7) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C41 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C56 C51 C52 117.1(6) . . ?
C56 C51 P2 120.2(5) . . ?
C52 C51 P2 122.7(5) . . ?
C53 C52 C51 121.0(8) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 120.7(8) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 118.9(7) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C56 C55 C54 120.5(8) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 121.8(8) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?
C62 C61 C66 119.2(6) . . ?
C62 C61 P2 122.7(5) . . ?
C66 C61 P2 118.0(5) . . ?
C61 C62 C63 121.0(8) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C64 C63 C62 119.4(9) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 120.8(7) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C66 120.5(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 119.0(8) . . ?
C61 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C72 C71 C76 119.4(8) . . ?
C72 C71 P3 120.1(6) . . ?
C76 C71 P3 120.2(6) . . ?
C71 C72 C73 120.9(8) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C73 C72 120.1(10) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 118.9(10) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 124.0(10) . . ?
C74 C75 H75 118.0 . . ?
C76 C75 H75 118.0 . . ?
C71 C76 C75 116.8(10) . . ?
C71 C76 H76 121.6 . . ?
C75 C76 H76 121.6 . . ?
C86 C81 C82 119.3(7) . . ?
C86 C81 P3 121.8(6) . . ?
C82 C81 P3 118.8(6) . . ?
C83 C82 C81 120.5(9) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C84 C83 C82 122.6(10) . . ?
C84 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
C83 C84 C85 119.5(9) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 H84 120.2 . . ?
C84 C85 C86 121.2(11) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C81 C86 C85 116.8(10) . . ?
C81 C86 H86 121.6 . . ?
C85 C86 H86 121.6 . . ?
C92 C91 C96 116.6(12) . . ?
C92 C91 P3 124.6(11) . . ?
C96 C91 P3 117.9(7) . . ?
C91 C92 C93 126.7(19) . . ?
C91 C92 H92 116.7 . . ?
C93 C92 H92 116.7 . . ?
C94 C93 C92 108(2) . . ?
C94 C93 H93 126.1 . . ?
C92 C93 H93 126.1 . . ?
C93 C94 C95 128(2) . . ?
C93 C94 H94 116.0 . . ?
C95 C94 H94 116.0 . . ?
C96 C95 C94 117.3(15) . . ?
C96 C95 H95 121.3 . . ?
C94 C95 H95 121.3 . . ?
C91 C96 C95 122.1(12) . . ?
C91 C96 H96 119.0 . . ?
C95 C96 H96 119.0 . . ?
Cl1S C1S Cl2S 113.7(11) . . ?
Cl1S C1S H1S1 108.8 . . ?
Cl2S C1S H1S1 108.8 . . ?
Cl1S C1S H1S2 108.8 . . ?
Cl2S C1S H1S2 108.8 . . ?
H1S1 C1S H1S2 107.7 . . ?
O1S C2S C3S 127(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl1 2.3822(15) . ?
Sn1 S3 2.4742(15) . ?
Sn1 S4 2.4782(14) . ?
Sn1 S1 2.4925(15) . ?
Sn1 S2 2.5067(14) . ?
Sn1 Cu1 3.1299(7) . ?
Cu1 P1 2.2306(14) . ?
Cu1 S1 2.4301(16) . ?
Cu1 S2 2.4436(16) . ?
Cu1 I1 2.6414(8) . ?
Cu2 P2 2.2457(17) . ?
Cu2 S3 2.3405(17) . ?
Cu2 I2 2.5888(10) . ?
Cu2 I1 2.8046(9) . ?
Cu2 Cu3 3.0390(11) . ?
Cu3 P3 2.2416(19) . ?
Cu3 S4 2.3161(17) . ?
Cu3 I2 2.6333(11) . ?
Cu3 I1 2.7991(9) . ?
S1 C3 1.814(7) . ?
S2 C1 1.821(7) . ?
S3 C2 1.826(6) . ?
S4 C4 1.825(7) . ?
P1 C11 1.817(6) . ?
P1 C31 1.820(6) . ?
P1 C21 1.823(6) . ?
P2 C51 1.834(6) . ?
P2 C41 1.832(6) . ?
P2 C61 1.840(6) . ?
P3 C81 1.808(7) . ?
P3 C91 1.819(7) . ?
P3 C71 1.828(7) . ?
C1 C2 1.521(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.517(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C11 C16 1.381(10) . ?
C11 C12 1.403(9) . ?
C12 C13 1.395(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.413(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.376(9) . ?
C21 C22 1.395(9) . ?
C22 C23 1.401(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.322(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.408(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.388(9) . ?
C31 C36 1.390(9) . ?
C32 C33 1.405(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.333(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.374(9) . ?
C41 C46 1.390(8) . ?
C42 C43 1.394(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.394(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.385(9) . ?
C51 C52 1.396(10) . ?
C52 C53 1.361(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.366(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.387(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.341(11) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.372(10) . ?
C61 C66 1.384(10) . ?
C62 C63 1.400(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.340(14) . ?
C63 H63 0.9300 . ?
C64 C65 1.376(15) . ?
C64 H64 0.9300 . ?
C65 C66 1.394(11) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.344(11) . ?
C71 C76 1.395(10) . ?
C72 C73 1.415(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.344(16) . ?
C73 H73 0.9300 . ?
C74 C75 1.317(17) . ?
C74 H74 0.9300 . ?
C75 C76 1.409(15) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C86 1.381(13) . ?
C81 C82 1.398(11) . ?
C82 C83 1.370(11) . ?
C82 H82 0.9300 . ?
C83 C84 1.304(16) . ?
C83 H83 0.9300 . ?
C84 C85 1.37(2) . ?
C84 H84 0.9300 . ?
C85 C86 1.450(16) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C91 C92 1.320(19) . ?
C91 C96 1.359(14) . ?
C92 C93 1.53(3) . ?
C92 H92 0.9300 . ?
C93 C94 1.33(3) . ?
C93 H93 0.9300 . ?
C94 C95 1.40(2) . ?
C94 H94 0.9300 . ?
C95 C96 1.367(14) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
Cl1S C1S 1.674(17) . ?
Cl2S C1S 1.725(18) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
O1S C2S 1.10(5) . ?
C2S C3S 1.55(6) . ?
