#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/47/2204740.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_2204740
loop_
_publ_author_name
'Comerlato, Nadia M.'
'Ferreira, Glaucio B.'
'Howie, R. Alan'
'Wardell, James L.'
_publ_section_title
;
 Bis(tetraphenylarsonium)
 tris(2-thioxo-1,3-dithiole-4,5-dithiolato)stannate(IV) acetone solvate
 at 120K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1781
_journal_page_last               m1783
_journal_paper_doi               10.1107/S1600536804027424
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C24 H20 As)2 [Sn (C3 S5)3], C3 H6 O'
_chemical_formula_moiety         '2C24 H20 As +, C9 S15 Sn 2-, C3 H6 O'
_chemical_formula_sum            'C60 H46 As2 O S15 Sn'
_chemical_formula_weight         1532.40
_chemical_name_systematic
;Bis(tetraphenylarsonium)
 tris(2-thioxo-1,3-dithiole-4,5-dithiolato)stannate(IV)
acetone solvate
;
_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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.0800(12)
_cell_angle_beta                 99.966(2)
_cell_angle_gamma                101.187(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2238(3)
_cell_length_b                   14.7826(5)
_cell_length_c                   19.9333(7)
_cell_measurement_reflns_used    20626
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3132.16(18)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43056
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.793
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         14151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0453
_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)+(0.0212P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                8442
_reflns_number_total             14151
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6303.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3132.15(17)
_cod_database_code               2204740
_cod_database_fobs_code          2204740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_type_symbol
Sn1 0.31660(2) 0.484116(19) 0.220202(15) 0.01932(8) Uani d . 1 Sn
S1 0.22146(9) 0.33307(7) 0.25654(6) 0.0258(3) Uani d . 1 S
S2 0.47220(9) 0.38963(7) 0.18582(6) 0.0241(3) Uani d . 1 S
C1 0.3590(3) 0.2966(3) 0.2760(2) 0.0215(10) Uani d . 1 C
C2 0.4597(3) 0.3184(3) 0.2466(2) 0.0223(10) Uani d . 1 C
S3 0.37496(9) 0.22662(8) 0.33834(6) 0.0305(3) Uani d . 1 S
S4 0.58592(9) 0.27134(7) 0.27632(6) 0.0281(3) Uani d . 1 S
C3 0.5232(3) 0.2111(3) 0.3339(2) 0.0270(10) Uani d . 1 C
S5 0.59587(10) 0.14739(8) 0.38049(7) 0.0389(3) Uani d . 1 S
S6 0.19519(9) 0.44182(7) 0.09420(6) 0.0257(3) Uani d . 1 S
S7 0.12576(9) 0.54656(7) 0.23877(6) 0.0256(3) Uani d . 1 S
C4 0.1407(3) 0.5454(3) 0.1029(2) 0.0240(10) Uani d . 1 C
C5 0.1125(3) 0.5869(3) 0.1616(2) 0.0228(10) Uani d . 1 C
S8 0.14237(9) 0.60875(8) 0.03591(6) 0.0288(3) Uani d . 1 S
S9 0.08514(9) 0.70003(7) 0.16099(6) 0.0286(3) Uani d . 1 S
C6 0.1066(3) 0.7081(3) 0.0766(2) 0.0276(11) Uani d . 1 C
S10 0.09939(10) 0.80286(8) 0.04425(7) 0.0362(3) Uani d . 1 S
S11 0.43187(9) 0.55017(7) 0.34460(6) 0.0231(2) Uani d . 1 S
S12 0.43487(9) 0.62976(7) 0.18853(6) 0.0232(3) Uani d . 1 S
C7 0.5226(3) 0.6537(3) 0.3316(2) 0.0198(9) Uani d . 1 C
C8 0.5233(3) 0.6841(3) 0.2705(2) 0.0201(10) Uani d . 1 C
S13 0.62314(9) 0.72711(7) 0.40456(6) 0.0260(3) Uani d . 1 S
S14 0.62818(9) 0.79085(7) 0.27672(6) 0.0225(2) Uani d . 1 S
C9 0.6866(3) 0.8149(3) 0.3648(2) 0.0219(10) Uani d . 1 C
S15 0.79269(10) 0.91093(8) 0.40699(6) 0.0335(3) Uani d . 1 S
As1 0.10599(3) 0.68939(3) 0.45402(2) 0.01758(10) Uani d . 1 As
C10 0.1910(3) 0.5913(3) 0.4662(2) 0.0162(9) Uani d . 1 C
C11 0.1458(3) 0.5016(3) 0.4263(2) 0.0207(10) Uani d . 1 C
H11 0.0712 0.4874 0.3919 0.025 Uiso calc R 1 H
C12 0.2115(3) 0.4325(3) 0.4373(2) 0.0245(10) Uani d . 1 C
H12 0.1818 0.3708 0.4100 0.029 Uiso calc R 1 H
C13 0.3197(4) 0.4532(3) 0.4876(2) 0.0261(11) Uani d . 1 C
H13 0.3631 0.4055 0.4955 0.031 Uiso calc R 1 H
C14 0.3646(3) 0.5435(3) 0.5265(2) 0.0238(10) Uani d . 1 C
H14 0.4391 0.5577 0.5609 0.029 Uiso calc R 1 H
C15 0.3018(3) 0.6127(3) 0.5156(2) 0.0210(10) Uani d . 1 C
H15 0.3337 0.6750 0.5417 0.025 Uiso calc R 1 H
C16 0.2186(3) 0.7909(3) 0.4335(2) 0.0177(9) Uani d . 1 C
C17 0.2347(3) 0.8822(3) 0.4695(2) 0.0224(10) Uani d . 1 C
H17 0.1884 0.8957 0.5040 0.027 Uiso calc R 1 H
C18 0.3201(3) 0.9534(3) 0.4542(2) 0.0271(10) Uani d . 1 C
H18 0.3321 1.0165 0.4779 0.033 Uiso calc R 1 H
C19 0.3876(3) 0.9322(3) 0.4045(2) 0.0250(10) Uani d . 1 C
H19 0.4478 0.9807 0.3952 0.030 Uiso calc R 1 H
C20 0.3683(3) 0.8420(3) 0.3685(2) 0.0271(11) Uani d . 1 C
H20 0.4137 0.8290 0.3335 0.032 Uiso calc R 1 H
C21 0.2842(3) 0.7699(3) 0.3823(2) 0.0220(10) Uani d . 1 C
H21 0.2713 0.7073 0.3573 0.026 Uiso calc R 1 H
C22 0.0522(3) 0.7332(3) 0.5365(2) 0.0189(9) Uani d . 1 C
C23 -0.0309(3) 0.7916(3) 0.5315(2) 0.0243(10) Uani d . 1 C
H23 -0.0622 0.8057 0.4879 0.029 Uiso calc R 1 H
C24 -0.0678(4) 0.8291(3) 0.5907(3) 0.0323(11) Uani d . 1 C
H24 -0.1246 0.8690 0.5879 0.039 Uiso calc R 1 H
C25 -0.0216(4) 0.8081(3) 0.6538(2) 0.0322(11) Uani d . 1 C
H25 -0.0454 0.8351 0.6944 0.039 Uiso calc R 1 H
C26 0.0586(4) 0.7484(3) 0.6587(2) 0.0306(11) Uani d . 1 C
H26 0.0872 0.7325 0.7021 0.037 Uiso calc R 1 H
C27 0.0973(3) 0.7118(3) 0.5998(2) 0.0221(10) Uani d . 1 C
H27 0.1544 0.6722 0.6029 0.027 Uiso calc R 1 H
C28 -0.0362(3) 0.6461(3) 0.3802(2) 0.0162(9) Uani d . 1 C
C29 -0.0462(3) 0.6898(3) 0.3233(2) 0.0205(10) Uani d . 1 C
H29 0.0174 0.7415 0.3212 0.025 Uiso calc R 1 H
C30 -0.1498(3) 0.6573(3) 0.2697(2) 0.0266(10) Uani d . 1 C
H30 -0.1582 0.6871 0.2308 0.032 Uiso calc R 1 H
C31 -0.2410(3) 0.5813(3) 0.2729(2) 0.0279(11) Uani d . 1 C
H31 -0.3112 0.5581 0.2356 0.033 Uiso calc R 1 H
C32 -0.2308(3) 0.5389(3) 0.3297(2) 0.0246(10) Uani d . 1 C
H32 -0.2944 0.4871 0.3314 0.030 Uiso calc R 1 H
C33 -0.1292(3) 0.5712(3) 0.3841(2) 0.0227(10) Uani d . 1 C
H33 -0.1229 0.5425 0.4236 0.027 Uiso calc R 1 H
As2 0.22529(3) -0.01399(3) 0.87463(2) 0.01908(11) Uani d . 1 As
C34 0.3772(3) 0.0369(3) 0.8490(2) 0.0206(10) Uani d . 1 C
C35 0.4079(3) -0.0055(3) 0.7892(2) 0.0232(10) Uani d . 1 C
H35 0.3535 -0.0601 0.7599 0.028 Uiso calc R 1 H
C36 0.5205(3) 0.0337(3) 0.7730(2) 0.0266(11) Uani d . 1 C
H36 0.5432 0.0056 0.7322 0.032 Uiso calc R 1 H
C37 0.5987(4) 0.1132(3) 0.8160(2) 0.0293(11) Uani d . 1 C
H37 0.6753 0.1391 0.8047 0.035 Uiso calc R 1 H
C38 0.5674(3) 0.1552(3) 0.8750(2) 0.0298(11) Uani d . 1 C
H38 0.6215 0.2102 0.9041 0.036 Uiso calc R 1 H
C39 0.4555(3) 0.1166(3) 0.8918(2) 0.0248(10) Uani d . 1 C
H39 0.4332 0.1449 0.9326 0.030 Uiso calc R 1 H
C40 0.2337(3) 0.0481(3) 0.9670(2) 0.0191(9) Uani d . 1 C
C41 0.1825(3) 0.1263(3) 0.9782(2) 0.0258(10) Uani d . 1 C
H41 0.1364 0.1451 0.9402 0.031 Uiso calc R 1 H
C42 0.1997(4) 0.1764(3) 1.0452(2) 0.0332(11) Uani d . 1 C
H42 0.1635 0.2290 1.0535 0.040 Uiso calc R 1 H
C43 0.2689(4) 0.1504(3) 1.1000(2) 0.0316(11) Uani d . 1 C
H43 0.2822 0.1859 1.1458 0.038 Uiso calc R 1 H
C44 0.3193(4) 0.0720(3) 1.0878(3) 0.0341(12) Uani d . 1 C
H44 0.3669 0.0539 1.1256 0.041 Uiso calc R 1 H
C45 0.3010(3) 0.0211(3) 1.0224(2) 0.0260(10) Uani d . 1 C
H45 0.3344 -0.0331 1.0146 0.031 Uiso calc R 1 H
C46 0.2145(3) -0.1450(3) 0.8706(2) 0.0185(9) Uani d . 1 C
C47 0.1008(4) -0.2095(3) 0.8511(2) 0.0259(10) Uani d . 1 C
H47 0.0264 -0.1890 0.8384 0.031 Uiso calc R 1 H
C48 0.0965(4) -0.3036(3) 0.8503(2) 0.0339(11) Uani d . 1 C
H48 0.0189 -0.3480 0.8361 0.041 Uiso calc R 1 H
C49 0.2026(4) -0.3335(3) 0.8697(2) 0.0351(12) Uani d . 1 C
H49 0.1983 -0.3985 0.8690 0.042 Uiso calc R 1 H
C50 0.3170(4) -0.2694(3) 0.8905(2) 0.0363(12) Uani d . 1 C
H50 0.3906 -0.2906 0.9039 0.044 Uiso calc R 1 H
C51 0.3234(4) -0.1752(3) 0.8916(2) 0.0291(11) Uani d . 1 C
H51 0.4010 -0.1310 0.9065 0.035 Uiso calc R 1 H
C52 0.0856(3) 0.0065(3) 0.8148(2) 0.0194(9) Uani d . 1 C
C53 0.0986(3) 0.0386(3) 0.7547(2) 0.0227(10) Uani d . 1 C
H53 0.1779 0.0509 0.7430 0.027 Uiso calc R 1 H
C54 -0.0039(4) 0.0532(3) 0.7110(2) 0.0304(11) Uani d . 1 C
H54 0.0049 0.0753 0.6695 0.037 Uiso calc R 1 H
C55 -0.1190(4) 0.0349(3) 0.7289(2) 0.0341(12) Uani d . 1 C
H55 -0.1895 0.0445 0.6993 0.041 Uiso calc R 1 H
C56 -0.1322(4) 0.0031(3) 0.7889(2) 0.0349(12) Uani d . 1 C
H56 -0.2116 -0.0094 0.8005 0.042 Uiso calc R 1 H
C57 -0.0297(3) -0.0110(3) 0.8329(2) 0.0274(11) Uani d . 1 C
H57 -0.0384 -0.0324 0.8747 0.033 Uiso calc R 1 H
O1 0.7306(3) 0.7250(3) 0.11497(19) 0.0523(10) Uani d . 1 O
C58 0.6757(5) 0.6490(4) 0.0771(3) 0.0495(14) Uani d . 1 C
C59 0.5588(4) 0.6405(3) 0.0192(2) 0.0462(13) Uani d . 1 C
H59A 0.4876 0.5977 0.0282 0.069 Uiso calc R 1 H
H59B 0.5749 0.6158 -0.0261 0.069 Uiso calc R 1 H
H59C 0.5405 0.7027 0.0192 0.069 Uiso calc R 1 H
C60 0.7210(4) 0.5618(3) 0.0854(3) 0.0519(14) Uani d . 1 C
H60A 0.8022 0.5789 0.1174 0.078 Uiso calc R 1 H
H60B 0.7288 0.5294 0.0401 0.078 Uiso calc R 1 H
H60C 0.6617 0.5202 0.1041 0.078 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'
As As 0.0499 2.0058 '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'
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_publ_flag
S12 Sn1 S11 87.42(3) y
S12 Sn1 S1 173.46(3) y
S11 Sn1 S1 89.51(3) y
S12 Sn1 S7 96.99(3) y
S11 Sn1 S7 93.20(4) y
S1 Sn1 S7 88.95(3) y
S12 Sn1 S2 91.63(3) y
S11 Sn1 S2 96.46(3) y
S1 Sn1 S2 82.97(3) y
S7 Sn1 S2 167.34(4) y
S12 Sn1 S6 86.64(3) y
S11 Sn1 S6 171.55(3) y
S1 Sn1 S6 97.00(4) y
S7 Sn1 S6 81.59(3) y
S2 Sn1 S6 89.70(3) y
C1 S1 Sn1 96.10(12) ?
C2 S2 Sn1 96.31(13) ?
C2 C1 S1 125.5(3) ?
C2 C1 S3 115.5(3) ?
S1 C1 S3 119.1(2) ?
C1 C2 S2 125.5(3) ?
C1 C2 S4 115.4(3) ?
S2 C2 S4 119.1(2) ?
C3 S3 C1 98.40(18) ?
C3 S4 C2 98.65(18) ?
S5 C3 S4 124.1(2) ?
S5 C3 S3 123.8(2) ?
S4 C3 S3 112.1(2) ?
C4 S6 Sn1 92.15(14) ?
C5 S7 Sn1 92.63(12) ?
C5 C4 S8 116.7(3) ?
C5 C4 S6 124.5(3) ?
S8 C4 S6 118.2(2) ?
C4 C5 S7 125.3(3) ?
C4 C5 S9 115.0(3) ?
S7 C5 S9 118.9(2) ?
C6 S8 C4 98.5(2) ?
C5 S9 C6 97.98(19) ?
S10 C6 S8 125.6(3) ?
S10 C6 S9 122.6(2) ?
S8 C6 S9 111.8(2) ?
C7 S11 Sn1 98.47(14) ?
C8 S12 Sn1 98.54(13) ?
C8 C7 S13 115.8(3) ?
C8 C7 S11 127.4(3) ?
S13 C7 S11 116.8(2) ?
C7 C8 S12 128.1(3) ?
C7 C8 S14 115.0(3) ?
S12 C8 S14 116.9(2) ?
C9 S13 C7 98.37(19) ?
C9 S14 C8 98.65(19) ?
S15 C9 S14 124.1(2) ?
S15 C9 S13 123.7(3) ?
S14 C9 S13 112.2(2) ?
C28 As1 C10 110.72(16) ?
C28 As1 C22 108.08(15) ?
C10 As1 C22 110.95(16) ?
C28 As1 C16 109.94(16) ?
C10 As1 C16 108.01(14) ?
C22 As1 C16 109.13(16) ?
C11 C10 C15 120.6(3) ?
C11 C10 As1 121.3(3) ?
C15 C10 As1 118.2(3) ?
C10 C11 C12 118.9(4) ?
C10 C11 H11 120.5 ?
C12 C11 H11 120.5 ?
C13 C12 C11 120.5(4) ?
C13 C12 H12 119.8 ?
C11 C12 H12 119.8 ?
C12 C13 C14 120.0(4) ?
C12 C13 H13 120.0 ?
C14 C13 H13 120.0 ?
C15 C14 C13 120.2(4) ?
C15 C14 H14 119.9 ?
C13 C14 H14 119.9 ?
C14 C15 C10 119.8(4) ?
C14 C15 H15 120.1 ?
C10 C15 H15 120.1 ?
C17 C16 C21 121.5(3) ?
C17 C16 As1 120.6(3) ?
C21 C16 As1 117.9(3) ?
C16 C17 C18 118.6(4) ?
C16 C17 H17 120.7 ?
C18 C17 H17 120.7 ?
C19 C18 C17 119.9(4) ?
C19 C18 H18 120.1 ?
C17 C18 H18 120.1 ?
C20 C19 C18 120.5(4) ?
C20 C19 H19 119.7 ?
C18 C19 H19 119.7 ?
C19 C20 C21 121.0(4) ?
C19 C20 H20 119.5 ?
C21 C20 H20 119.5 ?
C20 C21 C16 118.4(4) ?
C20 C21 H21 120.8 ?
C16 C21 H21 120.8 ?
C27 C22 C23 120.5(4) ?
C27 C22 As1 122.1(3) ?
C23 C22 As1 117.3(3) ?
C24 C23 C22 119.5(4) ?
C24 C23 H23 120.3 ?
C22 C23 H23 120.3 ?
C25 C24 C23 119.7(4) ?
C25 C24 H24 120.2 ?
C23 C24 H24 120.2 ?
C26 C25 C24 121.1(4) ?
C26 C25 H25 119.5 ?
C24 C25 H25 119.5 ?
C25 C26 C27 119.4(4) ?
C25 C26 H26 120.3 ?
C27 C26 H26 120.3 ?
C22 C27 C26 119.8(4) ?
C22 C27 H27 120.1 ?
C26 C27 H27 120.1 ?
C33 C28 C29 120.8(4) ?
C33 C28 As1 119.4(3) ?
C29 C28 As1 119.8(3) ?
C30 C29 C28 119.3(4) ?
C30 C29 H29 120.4 ?
C28 C29 H29 120.4 ?
C31 C30 C29 119.9(4) ?
C31 C30 H30 120.1 ?
C29 C30 H30 120.1 ?
C32 C31 C30 120.5(4) ?
C32 C31 H31 119.8 ?
C30 C31 H31 119.8 ?
C31 C32 C33 120.6(4) ?
C31 C32 H32 119.7 ?
C33 C32 H32 119.7 ?
C32 C33 C28 119.0(4) ?
C32 C33 H33 120.5 ?
C28 C33 H33 120.5 ?
C40 As2 C52 109.20(16) ?
C40 As2 C46 110.43(16) ?
C52 As2 C46 110.84(16) ?
C40 As2 C34 107.38(17) ?
C52 As2 C34 111.38(16) ?
C46 As2 C34 107.55(15) ?
C39 C34 C35 121.0(4) ?
C39 C34 As2 118.2(3) ?
C35 C34 As2 120.7(3) ?
C34 C35 C36 118.7(4) ?
C34 C35 H35 120.6 ?
C36 C35 H35 120.6 ?
C37 C36 C35 120.1(4) ?
C37 C36 H36 119.9 ?
C35 C36 H36 119.9 ?
C38 C37 C36 120.9(4) ?
C38 C37 H37 119.5 ?
C36 C37 H37 119.5 ?
C37 C38 C39 119.4(4) ?
C37 C38 H38 120.3 ?
C39 C38 H38 120.3 ?
C34 C39 C38 119.8(4) ?
C34 C39 H39 120.1 ?
C38 C39 H39 120.1 ?
C45 C40 C41 120.3(4) ?
C45 C40 As2 119.8(3) ?
C41 C40 As2 119.6(3) ?
C42 C41 C40 119.1(4) ?
C42 C41 H41 120.4 ?
C40 C41 H41 120.4 ?
C43 C42 C41 120.4(4) ?
C43 C42 H42 119.8 ?
C41 C42 H42 119.8 ?
C42 C43 C44 119.6(4) ?
C42 C43 H43 120.2 ?
C44 C43 H43 120.2 ?
C45 C44 C43 120.5(4) ?
C45 C44 H44 119.7 ?
C43 C44 H44 119.7 ?
C44 C45 C40 120.0(4) ?
C44 C45 H45 120.0 ?
C40 C45 H45 120.0 ?
C47 C46 C51 120.0(4) ?
C47 C46 As2 121.3(3) ?
C51 C46 As2 118.6(3) ?
C48 C47 C46 119.6(4) ?
C48 C47 H47 120.2 ?
C46 C47 H47 120.2 ?
C49 C48 C47 120.6(4) ?
C49 C48 H48 119.7 ?
C47 C48 H48 119.7 ?
C48 C49 C50 120.4(4) ?
C48 C49 H49 119.8 ?
C50 C49 H49 119.8 ?
C51 C50 C49 119.9(4) ?
C51 C50 H50 120.0 ?
C49 C50 H50 120.0 ?
C50 C51 C46 119.5(4) ?
C50 C51 H51 120.3 ?
C46 C51 H51 120.3 ?
C53 C52 C57 120.4(3) ?
C53 C52 As2 120.6(3) ?
C57 C52 As2 119.0(3) ?
C52 C53 C54 120.4(3) ?
C52 C53 H53 119.8 ?
C54 C53 H53 119.8 ?
C55 C54 C53 119.0(4) ?
C55 C54 H54 120.5 ?
C53 C54 H54 120.5 ?
C56 C55 C54 120.7(4) ?
C56 C55 H55 119.6 ?
C54 C55 H55 119.6 ?
C55 C56 C57 120.3(4) ?
C55 C56 H56 119.9 ?
C57 C56 H56 119.9 ?
C52 C57 C56 119.2(4) ?
C52 C57 H57 120.4 ?
C56 C57 H57 120.4 ?
O1 C58 C60 120.2(5) ?
O1 C58 C59 121.6(4) ?
C60 C58 C59 118.2(5) ?
C58 C59 H59A 109.5 ?
C58 C59 H59B 109.5 ?
H59A C59 H59B 109.5 ?
C58 C59 H59C 109.5 ?
H59A C59 H59C 109.5 ?
H59B C59 H59C 109.5 ?
C58 C60 H60A 109.5 ?
C58 C60 H60B 109.5 ?
H60A C60 H60B 109.5 ?
C58 C60 H60C 109.5 ?
H60A C60 H60C 109.5 ?
H60B C60 H60C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 S12 2.5310(10) y
Sn1 S11 2.5320(11) y
Sn1 S1 2.5503(10) y
Sn1 S7 2.5517(10) y
Sn1 S2 2.5553(10) y
Sn1 S6 2.5585(12) y
S1 C1 1.734(4) ?
S2 C2 1.732(4) ?
C1 C2 1.369(5) ?
C1 S3 1.746(4) ?
C2 S4 1.750(4) ?
S3 C3 1.739(4) ?
S4 C3 1.722(4) ?
C3 S5 1.651(4) ?
S6 C4 1.752(4) ?
S7 C5 1.729(4) ?
C4 C5 1.349(5) ?
C4 S8 1.749(4) ?
C5 S9 1.759(4) ?
S8 C6 1.715(4) ?
S9 C6 1.760(4) ?
C6 S10 1.642(4) ?
S11 C7 1.749(4) ?
S12 C8 1.737(4) ?
C7 C8 1.363(5) ?
C7 S13 1.740(4) ?
C8 S14 1.748(4) ?
S13 C9 1.726(4) ?
S14 C9 1.718(4) ?
C9 S15 1.662(4) ?
As1 C28 1.901(4) ?
As1 C10 1.908(3) ?
As1 C22 1.910(4) ?
As1 C16 1.912(3) ?
C10 C11 1.383(5) ?
C10 C15 1.393(5) ?
C11 C12 1.394(5) ?
C11 H11 0.9500 ?
C12 C13 1.382(5) ?
C12 H12 0.9500 ?
C13 C14 1.383(5) ?
C13 H13 0.9500 ?
C14 C15 1.374(5) ?
C14 H14 0.9500 ?
C15 H15 0.9500 ?
C16 C17 1.387(5) ?
C16 C21 1.389(5) ?
C17 C18 1.390(5) ?
C17 H17 0.9500 ?
C18 C19 1.381(5) ?
C18 H18 0.9500 ?
C19 C20 1.367(5) ?
C19 H19 0.9500 ?
C20 C21 1.376(5) ?
C20 H20 0.9500 ?
C21 H21 0.9500 ?
C22 C27 1.384(5) ?
C22 C23 1.390(5) ?
C23 C24 1.386(5) ?
C23 H23 0.9500 ?
C24 C25 1.380(6) ?
C24 H24 0.9500 ?
C25 C26 1.379(5) ?
C25 H25 0.9500 ?
C26 C27 1.388(5) ?
C26 H26 0.9500 ?
C27 H27 0.9500 ?
C28 C33 1.388(5) ?
C28 C29 1.392(5) ?
C29 C30 1.384(5) ?
C29 H29 0.9500 ?
C30 C31 1.383(5) ?
C30 H30 0.9500 ?
C31 C32 1.376(5) ?
C31 H31 0.9500 ?
C32 C33 1.379(5) ?
C32 H32 0.9500 ?
C33 H33 0.9500 ?
As2 C40 1.901(4) ?
As2 C52 1.903(4) ?
As2 C46 1.905(4) ?
As2 C34 1.913(3) ?
C34 C39 1.382(5) ?
C34 C35 1.386(5) ?
C35 C36 1.397(5) ?
C35 H35 0.9500 ?
C36 C37 1.382(6) ?
C36 H36 0.9500 ?
C37 C38 1.376(6) ?
C37 H37 0.9500 ?
C38 C39 1.393(5) ?
C38 H38 0.9500 ?
C39 H39 0.9500 ?
C40 C45 1.384(5) ?
C40 C41 1.392(5) ?
C41 C42 1.383(6) ?
C41 H41 0.9500 ?
C42 C43 1.378(6) ?
C42 H42 0.9500 ?
C43 C44 1.391(5) ?
C43 H43 0.9500 ?
C44 C45 1.360(6) ?
C44 H44 0.9500 ?
C45 H45 0.9500 ?
C46 C47 1.388(5) ?
C46 C51 1.400(5) ?
C47 C48 1.379(5) ?
C47 H47 0.9500 ?
C48 C49 1.365(5) ?
C48 H48 0.9500 ?
C49 C50 1.392(6) ?
C49 H49 0.9500 ?
C50 C51 1.377(5) ?
C50 H50 0.9500 ?
C51 H51 0.9500 ?
C52 C53 1.376(5) ?
C52 C57 1.390(5) ?
C53 C54 1.392(5) ?
C53 H53 0.9500 ?
C54 C55 1.387(5) ?
C54 H54 0.9500 ?
C55 C56 1.374(6) ?
C55 H55 0.9500 ?
C56 C57 1.391(5) ?
C56 H56 0.9500 ?
C57 H57 0.9500 ?
O1 C58 1.230(6) ?
C58 C60 1.496(6) ?
C58 C59 1.561(7) ?
C59 H59A 0.9800 ?
C59 H59B 0.9800 ?
C59 H59C 0.9800 ?
C60 H60A 0.9800 ?
C60 H60B 0.9800 ?
C60 H60C 0.9800 ?
