#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008296.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_2008296
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  312
_journal_page_last  316
_publ_section_title
;
Bis[(N,N-3-oxapentamethylenethiocarbamoylthioacetato)triphenyltin] hydrate
and
bis(dicyclohexylammonium) bis(3-oxapentamethylenethiocarbamoylthioacetate)
;
loop_
_publ_author_name
  'Ng, Seik Weng'
  'Hook, James M.'
_chemical_formula_moiety  '[(C6H5)6(C7H10NO3S2)2(H2O)Sn2]'
_chemical_formula_sum  'C50 H52 N2 O7 S4 Sn2'
_chemical_formula_iupac  '[Sn2 (C6 H5)6 (C7 H10 N O3 S2)2 (H2 O)]'
_chemical_formula_weight  1158.56
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.6433(6)
_cell_length_b  21.545(2)
_cell_length_c  25.366(2)
_cell_angle_alpha  101.730(6)
_cell_angle_beta  93.312(5)
_cell_angle_gamma  96.534(6)
_cell_volume  5108.8(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.506
_diffrn_ambient_temperature  298(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Sn1A 0.24949(4) 0.30138(2) 0.24264(2) 0.03590(10)
  Uani d . 1 . . Sn
  S1A 0.5674(2) 0.40352(7) 0.41259(7) 0.0514(4) Uani d . 1 . . S
  S2A 0.3110(2) 0.46962(8) 0.42382(8) 0.0639(5) Uani d . 1 . . S
  O1A 0.3593(4) 0.3365(2) 0.32110(10)
  0.0410(10)
  Uani d . 1 . . O
  O2A 0.2167(4) 0.2835(2) 0.36680(10)
  0.0430(10)
  Uani d . 1 . . O
  O3A 0.7167(6) 0.6266(3) 0.3826(3) 0.099(2) Uani d D 1 . . O
  O4A 0.1522(4) 0.2687(2) 0.14960(10)
  0.0440(10)
  Uani d . 1 . . O
  N1A 0.5668(5) 0.5257(2) 0.4184(2) 0.0580(10)
  Uani d D 1 . . N
  C1A 0.3993(4) 0.3654(2) 0.2149(2) 0.0400(10)
  Uani d G 1 . . C
  C2A 0.4337(5) 0.4274(2) 0.24500(10)
  0.059(2) Uani d G 1 . . C
  C3A 0.5305(5) 0.4701(2) 0.2275(2) 0.084(2) Uani d G 1 . . C
  C4A 0.5929(4) 0.4507(2) 0.1798(2) 0.080(2) Uani d G 1 . . C
  C5A 0.5585(4) 0.3887(2) 0.1497(2) 0.069(2) Uani d G 1 . . C
  C6A 0.4617(4) 0.3461(2) 0.16730(10)
  0.049(2) Uani d G 1 . . C
  C7A 0.0496(3) 0.3306(2) 0.2604(2) 0.0390(10)
  Uani d G 1 . . C
  C8A -0.0704(4) 0.3051(2) 0.22640(10)
  0.050(2) Uani d G 1 . . C
  C10A -0.2085(4) 0.3673(2) 0.2879(2) 0.078(2) Uani d G 1 . . C
  C9A -0.1995(3) 0.3235(2) 0.2401(2) 0.059(2) Uani d G 1 . . C
  C11A -0.0886(5) 0.3928(2) 0.3219(2) 0.087(3) Uani d G 1 . . C
  C12A 0.0405(4) 0.3744(2) 0.3082(2) 0.060(2) Uani d G 1 . . C
  C13A 0.2854(4) 0.20490(10)
  0.2361(2) 0.0380(10)
  Uani d G 1 . . C
  C14A 0.1739(3) 0.1577(2) 0.2355(2) 0.071(2) Uani d G 1 . . C
  C15A 0.1975(5) 0.0944(2) 0.2305(2) 0.081(2) Uani d G 1 . . C
  C16A 0.3326(5) 0.0783(2) 0.2261(2) 0.078(2) Uani d G 1 . . C
  C17A 0.4440(4) 0.1255(2) 0.2267(2) 0.093(3) Uani d G 1 . . C
  C18A 0.4204(3) 0.1888(2) 0.2317(2) 0.073(2) Uani d G 1 . . C
  C19A 0.3249(6) 0.3186(2) 0.3635(2) 0.0360(10)
  Uani d . 1 . . C
  C20A 0.4297(6) 0.3413(3) 0.4133(2) 0.047(2) Uani d . 1 . . C
  C21A 0.4818(6) 0.4723(3) 0.4186(2) 0.0430(10)
  Uani d . 1 . . C
  C22A 0.5150(8) 0.5878(3) 0.4244(3) 0.070(2) Uani d D 1 . . C
  C23A 0.5670(8) 0.6208(4) 0.3807(3) 0.090(3) Uani d D 1 . . C
  C24A 0.7188(6) 0.5308(3) 0.4182(3) 0.069(2) Uani d D 1 . . C
  C25A 0.7654(8) 0.5657(4) 0.3751(3) 0.092(3) Uani d D 1 . . C
  Sn2A 0.11097(4) 0.21468(2) 0.42589(2) 0.04000(10)
  Uani d . 1 . . Sn
  S3A -0.1967(2) 0.11589(8) 0.55916(8) 0.0674(5) Uani d . 1 . . S
  S4A -0.2248(2) -0.02409(8) 0.55931(8) 0.0680(5) Uani d . 1 . . S
  O5A 0.0143(5) 0.1468(2) 0.4674(2) 0.0530(10)
  Uani d . 1 . . O
  O6A 0.1243(5) 0.1853(2) 0.5484(2) 0.0690(10)
  Uani d . 1 . . O
  O7A -0.6871(6) 0.0638(4) 0.6183(3) 0.115(2) Uani d D 1 . . O
  N2A -0.4104(7) 0.0541(3) 0.5931(3) 0.090(2) Uani d D 1 . . N
  C26A -0.0169(4) 0.1656(2) 0.35500(10)
  0.0430(10)
  Uani d G 1 . . C
  C27A -0.0938(4) 0.19930(10)
  0.3252(2) 0.054(2) Uani d G 1 . . C
  C28A -0.1812(4) 0.1668(2) 0.2802(2) 0.064(2) Uani d G 1 . . C
  C29A -0.1915(4) 0.1006(2) 0.26500(10)
  0.065(2) Uani d G 1 . . C
  C30A -0.1146(5) 0.06690(10)
  0.2948(2) 0.067(2) Uani d G 1 . . C
  C31A -0.0272(4) 0.0994(2) 0.3398(2) 0.055(2) Uani d G 1 . . C
  C32A 0.0232(5) 0.2959(2) 0.4668(2) 0.0450(10)
  Uani d G 1 . . C
  C33A 0.0440(5) 0.3546(2) 0.4517(2) 0.076(2) Uani d G 1 . . C
  C34A -0.0280(6) 0.4041(2) 0.4751(2) 0.082(2) Uani d G 1 . . C
  C35A -0.1208(6) 0.3950(2) 0.5136(2) 0.092(3) Uani d G 1 . . C
  C36A -0.1416(7) 0.3363(3) 0.5287(2) 0.170(6) Uani d G 1 . . C
  C37A -0.0696(6) 0.2868(2) 0.5053(2) 0.132(4) Uani d G 1 . . C
  C38A 0.3218(3) 0.1960(2) 0.4343(2) 0.047(2) Uani d G 1 . . C
  C39A 0.3833(5) 0.1727(2) 0.3873(2) 0.062(2) Uani d G 1 . . C
  C40A 0.5248(5) 0.1655(2) 0.3897(2) 0.090(3) Uani d G 1 . . C
  C41A 0.6048(4) 0.1815(3) 0.4390(3) 0.114(4) Uani d G 1 . . C
  C42A 0.5432(5) 0.2049(3) 0.4860(2) 0.109(4) Uani d G 1 . . C
  C43A 0.4017(5) 0.2121(2) 0.4837(2) 0.068(2) Uani d G 1 . . C
  C44A 0.0422(7) 0.1454(3) 0.5165(3) 0.049(2) Uani d . 1 . . C
  C45A -0.0364(7) 0.0895(3) 0.5348(3) 0.055(2) Uani d . 1 . . C
  C46A -0.2883(7) 0.0450(3) 0.5719(3) 0.058(2) Uani d . 1 . . C
  C47A -0.4560(9) 0.1170(4) 0.6108(4) 0.115(4) Uani d D 1 . . C
  C48A -0.6101(9) 0.1128(4) 0.5968(4) 0.113(3) Uani d D 1 . . C
  C49A -0.4940(9) 0.0023(4) 0.6112(5) 0.122(4) Uani d D 1 . . C
  C50A -0.6462(9) 0.0028(4) 0.5980(5) 0.128(4) Uani d D 1 . . C
  Sn1B -0.11906(4) 0.71276(2) 0.26031(2) 0.04500(10)
  Uani d . 1 . . Sn
  S1B 0.0655(2) 0.60192(8) 0.09033(7) 0.0593(4) Uani d . 1 . . S
  S2B -0.2334(2) 0.54408(9) 0.07820(8) 0.0670(5) Uani d . 1 . . S
  O1B -0.0626(5) 0.6786(2) 0.1805(2) 0.0540(10)
  Uani d . 1 . . O
  O2B -0.1613(4) 0.7425(2) 0.1358(2) 0.0500(10)
  Uani d . 1 . . O
  O3B 0.0794(6) 0.3717(2) 0.1097(2) 0.081(2) Uani d D 1 . . O
  O4B -0.1675(5) 0.7375(2) 0.3541(2) 0.0690(10)
  Uani d . 1 . . O
  N1B -0.0159(5) 0.4805(2) 0.0829(3) 0.067(2) Uani d D 1 . . N
  C1B -0.0063(4) 0.8059(2) 0.2721(2) 0.049(2) Uani d G 1 . . C
  C2B -0.0473(4) 0.8570(2) 0.3080(2) 0.059(2) Uani d G 1 . . C
  C3B 0.0285(6) 0.9175(2) 0.3155(2) 0.081(2) Uani d G 1 . . C
  C4B 0.1453(6) 0.9267(2) 0.2870(2) 0.095(3) Uani d G 1 . . C
  C5B 0.1864(4) 0.8756(3) 0.2511(2) 0.099(3) Uani d G 1 . . C
  C6B 0.1105(5) 0.8152(2) 0.2437(2) 0.074(2) Uani d G 1 . . C
  C7B -0.3403(4) 0.6950(2) 0.2441(2) 0.055(2) Uani d G 1 . . C
  C8B -0.3994(6) 0.6392(2) 0.2084(2) 0.097(3) Uani d G 1 . . C
  C9B -0.5442(6) 0.6253(3) 0.1991(2) 0.113(3) Uani d G 1 . . C
  C10B -0.6298(4) 0.6672(4) 0.2255(3) 0.111(3) Uani d G 1 . . C
  C11B -0.5706(6) 0.7230(3) 0.2612(3) 0.153(5) Uani d G 1 . . C
  C12B -0.4259(6) 0.7369(2) 0.2706(2) 0.125(4) Uani d G 1 . . C
  C13B -0.0126(5) 0.6385(2) 0.2807(2) 0.052(2) Uani d G 1 . . C
  C14B -0.0454(5) 0.5763(2) 0.2509(2) 0.082(2) Uani d G 1 . . C
  C15B 0.0274(7) 0.5282(2) 0.2629(2) 0.112(4) Uani d G 1 . . C
  C16B 0.1331(7) 0.5422(3) 0.3048(3) 0.123(4) Uani d G 1 . . C
  C17B 0.1660(5) 0.6044(4) 0.3346(2) 0.131(4) Uani d G 1 . . C
  C18B 0.0932(6) 0.6526(2) 0.3226(2) 0.090(3) Uani d G 1 . . C
  C19B -0.0913(6) 0.6987(3) 0.1379(2) 0.0430(10)
  Uani d . 1 . . C
  C20B -0.0314(7) 0.6671(3) 0.0870(2) 0.058(2) Uani d . 1 . . C
  C21B -0.0655(7) 0.5359(3) 0.0838(2) 0.052(2) Uani d . 1 . . C
  C22B 0.1335(6) 0.4727(4) 0.0838(4) 0.087(3) Uani d D 1 . . C
  C23B 0.1656(8) 0.4326(4) 0.1234(3) 0.093(3) Uani d D 1 . . C
  C24B -0.1069(7) 0.4194(3) 0.0715(3) 0.076(2) Uani d D 1 . . C
  C25B -0.0653(7) 0.3809(4) 0.1113(3) 0.085(2) Uani d D 1 . . C
  Sn2B -0.24948(4) 0.80027(2) 0.06571(2) 0.04430(10)
  Uani d . 1 . . Sn
  S3B -0.4921(2) 0.92735(8) -0.05581(8) 0.0685(5) Uani d . 1 . . S
  S4B -0.6347(2) 0.80009(9) -0.11468(9) 0.0904(7) Uani d . 1 . . S
  O5B -0.3289(4) 0.8536(2) 0.0102(2) 0.0540(10)
  Uani d . 1 . . O
  O6B -0.2572(5) 0.7895(2) -0.0600(2) 0.0590(10)
  Uani d . 1 . . O
  O7B -1.0080(5) 0.9600(3) -0.0767(2) 0.084(2) Uani d D 1 . . O
  N2B -0.7620(6) 0.9006(2) -0.0778(3) 0.076(2) Uani d D 1 . . N
  C26B -0.0329(4) 0.8153(2) 0.0533(2) 0.053(2) Uani d G 1 . . C
  C27B 0.0254(5) 0.7787(2) 0.0107(2) 0.066(2) Uani d G 1 . . C
  C28B 0.1695(6) 0.7866(3) 0.0073(2) 0.095(3) Uani d G 1 . . C
  C29B 0.2552(4) 0.8312(4) 0.0466(3) 0.137(5) Uani d G 1 . . C
  C30B 0.1969(6) 0.8678(3) 0.0892(3) 0.159(5) Uani d G 1 . . C
  C31B 0.0529(6) 0.8599(3) 0.0926(2) 0.099(3) Uani d G 1 . . C
  C32B -0.3176(4) 0.8657(2) 0.13190(10)
  0.0470(10)
  Uani d G 1 . . C
  C33B -0.4037(5) 0.9096(2) 0.12040(10)
  0.063(2) Uani d G 1 . . C
  C34B -0.4535(5) 0.9512(2) 0.1623(2) 0.076(2) Uani d G 1 . . C
  C35B -0.4174(5) 0.9489(2) 0.21560(10)
  0.064(2) Uani d G 1 . . C
  C36B -0.3314(5) 0.9049(2) 0.22710(10)
  0.079(2) Uani d G 1 . . C
  C37B -0.2815(5) 0.8633(2) 0.1853(2) 0.081(2) Uani d G 1 . . C
  C38B -0.3838(4) 0.7129(2) 0.0403(2) 0.051(2) Uani d G 1 . . C
  C39B -0.3733(5) 0.6673(2) -0.0061(2) 0.070(2) Uani d G 1 . . C
  C40B -0.4607(6) 0.6095(2) -0.0167(2) 0.086(3) Uani d G 1 . . C
  C41B -0.5586(6) 0.5973(2) 0.0193(3) 0.100(3) Uani d G 1 . . C
  C42B -0.5691(5) 0.6430(3) 0.0658(2) 0.136(4) Uani d G 1 . . C
  C43B -0.4817(6) 0.7008(3) 0.0763(2) 0.104(3) Uani d G 1 . . C
  C44B -0.3107(6) 0.8371(3) -0.0400(2) 0.0460(10)
  Uani d . 1 . . C
  C45B -0.3516(7) 0.8817(3) -0.0756(2) 0.054(2) Uani d . 1 . . C
  C46B -0.6431(7) 0.8744(3) -0.0843(3) 0.057(2) Uani d . 1 . . C
  C47B -0.8952(8) 0.8638(4) -0.0993(4) 0.108(3) Uani d D 1 . . C
  C48B -0.9959(9) 0.9041(4) -0.1138(5) 0.150(5) Uani d D 1 . . C
  C49B -0.7706(9) 0.9617(4) -0.0423(5) 0.183(7) Uani d D 1 . . C
  C50B -0.8787(7) 0.9977(4) -0.0564(4) 0.114(4) Uani d D 1 . . C
  H4A1 0.1218 0.3049 0.1376 0.066 Uiso calc R 1 . . H
  H4A2 0.2224 0.2522 0.1273 0.066 Uiso calc R 1 . . H
  H2A 0.3920 0.4403 0.2769 0.089 Uiso calc R 1 . . H
  H3A 0.5536 0.5115 0.2476 0.126 Uiso calc R 1 . . H
  H4A 0.6577 0.4793 0.1681 0.120 Uiso calc R 1 . . H
  H5A 0.6003 0.3758 0.1179 0.103 Uiso calc R 1 . . H
  H6A 0.4387 0.3046 0.1471 0.074 Uiso calc R 1 . . H
  H8A -0.0643 0.2758 0.1945 0.074 Uiso calc R 1 . . H
  H9A -0.2797 0.3064 0.2174 0.089 Uiso calc R 1 . . H
  H10A -0.2949 0.3796 0.2970 0.117 Uiso calc R 1 . . H
  H11A -0.0947 0.4221 0.3538 0.131 Uiso calc R 1 . . H
  H12A 0.1207 0.3915 0.3309 0.091 Uiso calc R 1 . . H
  H14A 0.0836 0.1685 0.2384 0.106 Uiso calc R 1 . . H
  H15A 0.1230 0.0628 0.2301 0.122 Uiso calc R 1 . . H
  H16A 0.3484 0.0359 0.2228 0.118 Uiso calc R 1 . . H
  H17A 0.5343 0.1147 0.2238 0.140 Uiso calc R 1 . . H
  H18A 0.4950 0.2204 0.2322 0.110 Uiso calc R 1 . . H
  H22A 0.5478 0.6140 0.4597 0.106 Uiso calc R 1 . . H
  H20A 0.4722 0.3045 0.4197 0.070 Uiso calc R 1 . . H
  H20B 0.3771 0.3552 0.4440 0.070 Uiso calc R 1 . . H
  H22B 0.4134 0.5819 0.4217 0.106 Uiso calc R 1 . . H
  H23A 0.5273 0.5964 0.3456 0.136 Uiso calc R 1 . . H
  H23B 0.5369 0.6630 0.3858 0.136 Uiso calc R 1 . . H
  H24A 0.7478 0.4885 0.4112 0.104 Uiso calc R 1 . . H
  H24B 0.7620 0.5539 0.4532 0.104 Uiso calc R 1 . . H
  H25A 0.8668 0.5712 0.3764 0.139 Uiso calc R 1 . . H
  H25B 0.7293 0.5404 0.3399 0.139 Uiso calc R 1 . . H
  H2B -0.0869 0.2436 0.3353 0.080 Uiso calc R 1 . . H
  H3B -0.2327 0.1894 0.2602 0.097 Uiso calc R 1 . . H
  H4B -0.2500 0.0789 0.2349 0.098 Uiso calc R 1 . . H
  H5B -0.1215 0.0226 0.2846 0.101 Uiso calc R 1 . . H
  H6B 0.0243 0.0768 0.3598 0.082 Uiso calc R 1 . . H
  H8B 0.1061 0.3607 0.4260 0.115 Uiso calc R 1 . . H
  H9B -0.0140 0.4434 0.4651 0.123 Uiso calc R 1 . . H
  H10B -0.1690 0.4281 0.5293 0.138 Uiso calc R 1 . . H
  H11B -0.2037 0.3302 0.5545 0.255 Uiso calc R 1 . . H
  H12B -0.0836 0.2475 0.5154 0.197 Uiso calc R 1 . . H
  H14B 0.3299 0.1619 0.3543 0.093 Uiso calc R 1 . . H
  H15B 0.5660 0.1498 0.3582 0.135 Uiso calc R 1 . . H
  H16B 0.6994 0.1767 0.4406 0.171 Uiso calc R 1 . . H
  H17B 0.5967 0.2156 0.5190 0.164 Uiso calc R 1 . . H
  H18B 0.3606 0.2277 0.5151 0.102 Uiso calc R 1 . . H
  H20C 0.0190 0.0775 0.5634 0.082 Uiso calc R 1 . . H
  H20D -0.0569 0.0528 0.5049 0.082 Uiso calc R 1 . . H
  H22C -0.4059 0.1477 0.5933 0.172 Uiso calc R 1 . . H
  H22D -0.4353 0.1314 0.6495 0.172 Uiso calc R 1 . . H
  H23C -0.6414 0.1536 0.6111 0.169 Uiso calc R 1 . . H
  H23D -0.6288 0.1036 0.5578 0.169 Uiso calc R 1 . . H
  H24C -0.4754 0.0073 0.6500 0.182 Uiso calc R 1 . . H
  H24D -0.4671 -0.0385 0.5938 0.182 Uiso calc R 1 . . H
  H25C -0.6669 -0.0085 0.5592 0.191 Uiso calc R 1 . . H
  H25D -0.6996 -0.0289 0.6136 0.191 Uiso calc R 1 . . H
  H4B1 -0.0809 0.7488 0.3764 0.104 Uiso calc R 1 . . H
  H4B2 -0.2192 0.7008 0.3630 0.104 Uiso calc R 1 . . H
  H2C -0.1255 0.8508 0.3271 0.089 Uiso calc R 1 . . H
  H3C 0.0010 0.9517 0.3395 0.121 Uiso calc R 1 . . H
  H4C 0.1961 0.9672 0.2920 0.143 Uiso calc R 1 . . H
  H5C 0.2645 0.8818 0.2321 0.149 Uiso calc R 1 . . H
  H6C 0.1380 0.7810 0.2197 0.111 Uiso calc R 1 . . H
  H8C -0.3421 0.6112 0.1907 0.145 Uiso calc R 1 . . H
  H9C -0.5838 0.5880 0.1752 0.170 Uiso calc R 1 . . H
  H10C -0.7266 0.6579 0.2192 0.167 Uiso calc R 1 . . H
  H11C -0.6279 0.7510 0.2789 0.229 Uiso calc R 1 . . H
  H12C -0.3863 0.7742 0.2945 0.187 Uiso calc R 1 . . H
  H14C -0.1162 0.5669 0.2229 0.122 Uiso calc R 1 . . H
  H15C 0.0054 0.4865 0.2430 0.168 Uiso calc R 1 . . H
  H16C 0.1819 0.5100 0.3128 0.184 Uiso calc R 1 . . H
  H17C 0.2367 0.6138 0.3626 0.196 Uiso calc R 1 . . H
  H18C 0.1151 0.6942 0.3425 0.136 Uiso calc R 1 . . H
  H20E 0.0292 0.6996 0.0750 0.087 Uiso calc R 1 . . H
  H20F -0.1084 0.6519 0.0594 0.087 Uiso calc R 1 . . H
  H22E 0.1898 0.5142 0.0941 0.131 Uiso calc R 1 . . H
  H22F 0.1557 0.4523 0.0481 0.131 Uiso calc R 1 . . H
  H23E 0.2636 0.4262 0.1234 0.140 Uiso calc R 1 . . H
  H23F 0.1491 0.4545 0.1594 0.140 Uiso calc R 1 . . H
  H24E -0.0978 0.3965 0.0351 0.113 Uiso calc R 1 . . H
  H24F -0.2038 0.4268 0.0744 0.113 Uiso calc R 1 . . H
  H25E -0.0816 0.4026 0.1474 0.128 Uiso calc R 1 . . H
  H25F -0.1228 0.3396 0.1032 0.128 Uiso calc R 1 . . H
  H2D -0.0319 0.7489 -0.0156 0.098 Uiso calc R 1 . . H
  H3D 0.2085 0.7621 -0.0212 0.142 Uiso calc R 1 . . H
  H4D 0.3516 0.8365 0.0443 0.205 Uiso calc R 1 . . H
  H5D 0.2543 0.8976 0.1155 0.238 Uiso calc R 1 . . H
  H6D 0.0139 0.8844 0.1211 0.148 Uiso calc R 1 . . H
  H8D -0.4278 0.9112 0.0847 0.094 Uiso calc R 1 . . H
  H9D -0.5111 0.9806 0.1546 0.114 Uiso calc R 1 . . H
  H10D -0.4508 0.9767 0.2436 0.096 Uiso calc R 1 . . H
  H11D -0.3073 0.9034 0.2628 0.118 Uiso calc R 1 . . H
  H12D -0.2240 0.8339 0.1929 0.121 Uiso calc R 1 . . H
  H14D -0.3079 0.6754 -0.0302 0.105 Uiso calc R 1 . . H
  H15D -0.4538 0.5789 -0.0477 0.129 Uiso calc R 1 . . H
  H16D -0.6171 0.5587 0.0123 0.151 Uiso calc R 1 . . H
  H17D -0.6345 0.6348 0.0899 0.204 Uiso calc R 1 . . H
  H18D -0.4887 0.7313 0.1074 0.156 Uiso calc R 1 . . H
  H20G -0.3775 0.8565 -0.1118 0.081 Uiso calc R 1 . . H
  H20H -0.2695 0.9114 -0.0775 0.081 Uiso calc R 1 . . H
  H22G -0.9322 0.8414 -0.0726 0.162 Uiso calc R 1 . . H
  H22H -0.8816 0.8321 -0.1311 0.162 Uiso calc R 1 . . H
  H23G -0.9718 0.9156 -0.1474 0.225 Uiso calc R 1 . . H
  H23H -1.0873 0.8786 -0.1207 0.225 Uiso calc R 1 . . H
  H24G -0.7838 0.9542 -0.0063 0.274 Uiso calc R 1 . . H
  H24H -0.6812 0.9880 -0.0403 0.274 Uiso calc R 1 . . H
  H25G -0.8939 1.0290 -0.0247 0.172 Uiso calc R 1 . . H
  H25H -0.8464 1.0207 -0.0835 0.172 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Sn1A 0.0363(2) 0.0355(2) 0.0369(2) 0.00691(16) 0.00516(17) 0.00854(16)
  S1A 0.0447(9) 0.0444(9) 0.0635(10) 0.0066(7) -0.0038(8) 0.0095(7)
  S2A 0.0487(10) 0.0554(10) 0.0852(13) 0.0095(8) 0.0189(9) 0.0041(9)
  O1A 0.047(2) 0.046(2) 0.030(2) -0.0014(18) 0.0023(17) 0.0109(17)
  O2A 0.045(2) 0.041(2) 0.045(2) 0.0011(19) 0.0043(19) 0.0154(18)
  O3A 0.088(4) 0.075(4) 0.144(5) -0.003(3) 0.023(4) 0.054(4)
  O4A 0.045(2) 0.047(2) 0.040(2) 0.0132(19) 0.0029(18) 0.0073(18)
  N1A 0.053(3) 0.045(3) 0.078(4) 0.005(3) 0.018(3) 0.015(3)
  C1A 0.041(3) 0.040(3) 0.042(3) 0.002(3) 0.003(3) 0.013(3)
  C2A 0.068(5) 0.057(4) 0.052(4) -0.002(3) 0.009(3) 0.015(3)
  C3A 0.105(7) 0.061(5) 0.079(5) -0.026(5) 0.004(5) 0.020(4)
  C4A 0.063(5) 0.101(6) 0.079(5) -0.021(5) 0.005(4) 0.044(5)
  C5A 0.051(4) 0.099(6) 0.063(4) 0.003(4) 0.012(4) 0.037(4)
  C6A 0.044(4) 0.056(4) 0.051(4) 0.006(3) 0.010(3) 0.016(3)
  C7A 0.043(3) 0.033(3) 0.042(3) 0.010(3) 0.005(3) 0.010(2)
  C8A 0.044(4) 0.059(4) 0.047(3) 0.009(3) 0.005(3) 0.012(3)
  C9A 0.046(4) 0.076(5) 0.059(4) 0.017(3) 0.000(3) 0.020(4)
  C10A 0.062(5) 0.102(6) 0.082(5) 0.049(5) 0.015(4) 0.022(5)
  C11A 0.082(6) 0.103(6) 0.073(5) 0.060(5) 0.006(4) -0.014(4)
  C12A 0.061(4) 0.063(4) 0.056(4) 0.033(4) -0.004(3) -0.001(3)
  C13A 0.044(3) 0.039(3) 0.032(3) 0.013(3) 0.005(2) 0.008(2)
  C14A 0.052(4) 0.042(4) 0.120(6) 0.013(3) 0.030(4) 0.012(4)
  C15A 0.073(5) 0.048(4) 0.125(7) 0.011(4) 0.031(5) 0.018(4)
  C16A 0.096(6) 0.058(5) 0.094(6) 0.039(5) 0.029(5) 0.023(4)
  C17A 0.064(5) 0.081(6) 0.139(8) 0.038(5) 0.008(5) 0.018(5)
  C18A 0.046(4) 0.064(5) 0.112(6) 0.020(4) 0.010(4) 0.014(4)
  C19A 0.045(4) 0.029(3) 0.038(3) 0.016(3) 0.004(3) 0.008(2)
  C20A 0.056(4) 0.044(3) 0.039(3) -0.002(3) -0.005(3) 0.013(3)
  C21A 0.042(3) 0.041(3) 0.044(3) 0.000(3) 0.003(3) 0.006(3)
  C22A 0.082(5) 0.047(4) 0.084(5) 0.014(4) 0.015(4) 0.012(4)
  C23A 0.095(7) 0.077(6) 0.111(7) 0.014(5) 0.013(5) 0.044(5)
  C24A 0.053(4) 0.055(4) 0.095(6) -0.010(3) 0.004(4) 0.017(4)
  C25A 0.070(6) 0.099(7) 0.121(7) 0.003(5) 0.037(5) 0.048(6)
  Sn2A 0.0426(2) 0.0381(2) 0.0395(2) 0.00667(17) 0.00376(18) 0.00804(17)
  S3A 0.0640(12) 0.0537(10) 0.0986(14) 0.0185(9) 0.0294(10) 0.0365(10)
  S4A 0.0766(13) 0.0482(10) 0.0845(13) 0.0101(9) 0.0206(11) 0.0211(9)
  O5A 0.067(3) 0.051(2) 0.044(2) 0.005(2) 0.010(2) 0.017(2)
  O6A 0.081(4) 0.068(3) 0.051(3) -0.008(3) 0.008(3) 0.007(2)
  O7A 0.079(4) 0.143(6) 0.134(6) 0.026(4) 0.052(4) 0.040(5)
  N2A 0.069(4) 0.072(4) 0.151(7) 0.027(4) 0.051(4) 0.050(4)
  C26A 0.042(3) 0.041(3) 0.044(3) -0.002(3) 0.004(3) 0.012(3)
  C27A 0.046(4) 0.048(4) 0.068(4) 0.001(3) -0.004(3) 0.020(3)
  C28A 0.053(4) 0.066(5) 0.074(5) 0.005(4) -0.018(4) 0.023(4)
  C29A 0.054(4) 0.072(5) 0.064(4) -0.001(4) -0.015(4) 0.010(4)
  C30A 0.065(5) 0.046(4) 0.083(5) 0.002(3) -0.007(4) 0.002(4)
  C31A 0.064(4) 0.037(3) 0.062(4) 0.004(3) -0.007(3) 0.012(3)
  C32A 0.045(4) 0.046(3) 0.044(3) 0.009(3) 0.007(3) 0.008(3)
  C33A 0.082(6) 0.046(4) 0.109(6) 0.018(4) 0.040(5) 0.019(4)
  C34A 0.082(6) 0.055(4) 0.110(7) 0.026(4) 0.019(5) 0.008(4)
  C35A 0.083(6) 0.089(6) 0.104(7) 0.039(5) 0.030(5) -0.002(5)
  C36A 0.220(14) 0.124(9) 0.215(13) 0.101(10) 0.158(12) 0.066(9)
  C37A 0.178(11) 0.102(7) 0.156(9) 0.078(7) 0.122(9) 0.062(7)
  C38A 0.042(4) 0.046(3) 0.060(4) 0.010(3) 0.007(3) 0.027(3)
  C39A 0.058(5) 0.055(4) 0.080(5) 0.015(3) 0.018(4) 0.023(4)
  C40A 0.070(6) 0.086(6) 0.135(8) 0.033(5) 0.046(6) 0.049(6)
  C41A 0.058(6) 0.147(9) 0.174(11) 0.031(6) 0.024(7) 0.103(9)
  C42A 0.056(5) 0.178(10) 0.122(8) 0.023(6) -0.002(5) 0.095(8)
  C43A 0.052(4) 0.099(6) 0.068(5) 0.009(4) 0.011(4) 0.049(4)
  C44A 0.055(4) 0.045(4) 0.051(4) 0.011(3) 0.015(3) 0.013(3)
  C45A 0.062(4) 0.054(4) 0.060(4) 0.020(3) 0.022(3) 0.032(3)
  C46A 0.057(4) 0.056(4) 0.068(4) 0.011(3) 0.011(3) 0.028(3)
  C47A 0.092(7) 0.098(7) 0.173(10) 0.039(6) 0.057(7) 0.047(7)
  C48A 0.085(7) 0.114(8) 0.152(10) 0.034(6) 0.033(7) 0.036(7)
  C49A 0.088(7) 0.112(8) 0.189(11) 0.004(6) 0.048(7) 0.083(8)
  C50A 0.081(7) 0.123(9) 0.176(11) -0.015(7) 0.043(7) 0.030(8)
  Sn1B 0.0495(3) 0.0402(2) 0.0454(2) 0.00488(19) 0.00131(19) 0.01087(18)
  S1B 0.0564(11) 0.0470(9) 0.0810(12) 0.0131(8) 0.0213(9) 0.0208(8)
  S2B 0.0520(11) 0.0645(11) 0.0861(13) 0.0167(9) -0.0036(9) 0.0177(10)
  O1B 0.075(3) 0.052(2) 0.040(2) 0.023(2) 0.005(2) 0.0169(19)
  O2B 0.054(3) 0.047(2) 0.054(2) 0.020(2) 0.007(2) 0.0152(19)
  O3B 0.081(4) 0.064(3) 0.113(4) 0.031(3) 0.007(3) 0.042(3)
  O4B 0.091(4) 0.062(3) 0.048(3) -0.012(3) 0.011(2) 0.011(2)
  N1B 0.053(4) 0.047(3) 0.109(5) 0.018(3) 0.005(3) 0.031(3)
  C1B 0.051(4) 0.045(3) 0.051(4) -0.001(3) -0.010(3) 0.016(3)
  C2B 0.070(5) 0.045(4) 0.059(4) 0.003(3) -0.009(3) 0.009(3)
  C3B 0.118(7) 0.049(4) 0.072(5) 0.002(4) -0.019(5) 0.017(4)
  C4B 0.117(8) 0.068(5) 0.089(6) -0.035(5) -0.031(6) 0.028(5)
  C5B 0.076(6) 0.097(7) 0.118(8) -0.034(5) 0.003(5) 0.034(6)
  C6B 0.062(5) 0.080(5) 0.078(5) -0.004(4) 0.013(4) 0.016(4)
  C7B 0.048(4) 0.055(4) 0.064(4) 0.007(3) -0.001(3) 0.015(3)
  C8B 0.067(6) 0.078(6) 0.130(8) 0.000(5) -0.002(5) -0.007(5)
  C9B 0.072(6) 0.104(7) 0.147(9) -0.016(6) -0.022(6) 0.011(7)
  C10B 0.063(6) 0.151(10) 0.119(8) 0.020(6) 0.010(6) 0.024(7)
  C11B 0.070(7) 0.198(13) 0.160(11) 0.048(8) -0.002(7) -0.047(10)
  C12B 0.061(6) 0.110(7) 0.171(10) 0.031(5) -0.018(6) -0.049(7)
  C13B 0.054(4) 0.060(4) 0.049(4) 0.016(3) 0.006(3) 0.022(3)
  C14B 0.116(7) 0.063(5) 0.073(5) 0.029(5) -0.002(5) 0.026(4)
  C15B 0.185(11) 0.085(6) 0.088(6) 0.073(7) 0.032(7) 0.030(5)
  C16B 0.141(10) 0.150(10) 0.115(8) 0.096(9) 0.040(7) 0.066(8)
  C17B 0.110(8) 0.164(11) 0.134(9) 0.068(8) -0.024(7) 0.047(8)
  C18B 0.080(6) 0.094(6) 0.097(6) 0.024(5) -0.025(5) 0.021(5)
  C19B 0.042(3) 0.036(3) 0.051(4) 0.001(3) 0.007(3) 0.013(3)
  C20B 0.080(5) 0.049(4) 0.052(4) 0.017(3) 0.013(3) 0.020(3)
  C21B 0.055(4) 0.053(4) 0.055(4) 0.014(3) 0.011(3) 0.022(3)
  C22B 0.058(5) 0.070(5) 0.150(8) 0.026(4) 0.019(5) 0.050(5)
  C23B 0.059(5) 0.107(7) 0.127(8) 0.025(5) -0.004(5) 0.053(6)
  C24B 0.078(5) 0.060(5) 0.091(6) 0.015(4) 0.004(4) 0.021(4)
  C25B 0.074(6) 0.066(5) 0.125(7) 0.008(4) -0.001(5) 0.046(5)
  Sn2B 0.0441(3) 0.0464(2) 0.0412(2) 0.01098(19) 0.00496(18) 0.00356(18)
  S3B 0.0605(12) 0.0520(10) 0.0835(13) 0.0177(9) -0.0270(10) -0.0045(9)
  S4B 0.0779(14) 0.0551(11) 0.1213(18) -0.0004(10) 0.0381(13) -0.0240(11)
  O5B 0.065(3) 0.063(3) 0.036(2) 0.024(2) 0.003(2) 0.008(2)
  O6B 0.076(3) 0.060(3) 0.047(2) 0.026(2) 0.011(2) 0.010(2)
  O7B 0.052(3) 0.076(4) 0.119(5) 0.005(3) -0.005(3) 0.013(3)
  N2B 0.063(4) 0.048(3) 0.099(5) 0.009(3) -0.024(3) -0.019(3)
  C26B 0.048(4) 0.059(4) 0.057(4) 0.007(3) 0.001(3) 0.026(3)
  C27B 0.055(5) 0.081(5) 0.070(5) 0.017(4) 0.017(4) 0.029(4)
  C28B 0.069(6) 0.129(8) 0.107(7) 0.031(6) 0.035(5) 0.055(6)
  C29B 0.061(6) 0.223(14) 0.133(10) -0.007(8) 0.015(7) 0.064(10)
  C30B 0.062(7) 0.233(15) 0.149(11) -0.037(8) 0.005(7) -0.003(10)
  C31B 0.067(6) 0.119(7) 0.094(6) -0.020(5) 0.014(5) -0.003(5)
  C32B 0.048(4) 0.044(3) 0.045(3) 0.008(3) 0.001(3) 0.004(3)
  C33B 0.059(4) 0.079(5) 0.049(4) 0.030(4) -0.004(3) 0.001(3)
  C34B 0.083(6) 0.087(5) 0.059(5) 0.046(5) 0.004(4) 0.000(4)
  C35B 0.062(5) 0.070(5) 0.052(4) 0.015(4) 0.011(3) -0.009(3)
  C36B 0.124(7) 0.077(5) 0.038(4) 0.050(5) 0.003(4) 0.001(3)
  C37B 0.121(7) 0.078(5) 0.050(4) 0.053(5) 0.007(4) 0.008(4)
  C38B 0.040(4) 0.055(4) 0.057(4) 0.002(3) -0.003(3) 0.010(3)
  C39B 0.090(6) 0.060(4) 0.053(4) 0.005(4) -0.006(4) 0.003(3)
  C40B 0.108(7) 0.060(5) 0.078(5) -0.012(5) -0.030(5) 0.008(4)
  C41B 0.081(6) 0.106(7) 0.103(7) -0.037(6) -0.026(6) 0.031(6)
  C42B 0.098(8) 0.163(11) 0.121(9) -0.058(8) 0.023(7) 0.006(8)
  C43B 0.075(6) 0.116(7) 0.097(7) -0.030(5) 0.031(5) -0.016(5)
  C44B 0.047(4) 0.049(4) 0.039(3) 0.011(3) -0.001(3) 0.003(3)
  C45B 0.060(4) 0.059(4) 0.045(4) 0.013(3) -0.002(3) 0.014(3)
  C46B 0.060(4) 0.054(4) 0.054(4) 0.008(3) -0.002(3) 0.005(3)
  C47B 0.071(6) 0.070(5) 0.159(9) -0.009(5) -0.044(6) -0.008(6)
  C48B 0.053(6) 0.160(11) 0.193(12) -0.009(7) -0.016(7) -0.046(10)
  C49B 0.093(7) 0.079(6) 0.314(17) 0.049(6) -0.108(9) -0.090(9)
  C50B 0.063(6) 0.076(6) 0.181(10) -0.003(5) -0.006(6) -0.016(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Sn1A C1A . 2.132(3) yes
  Sn1A C7A . 2.140(3) yes
  Sn1A C13A . 2.121(3) yes
  Sn1A O1A . 2.149(3) yes
  Sn1A O4A . 2.422(3) yes
  S1A C21A . 1.760(6) no
  S1A C20A . 1.780(6) no
  S2A C21A . 1.656(6) no
  O1A C19A . 1.265(6) no
  O2A C19A . 1.235(6) no
  O3A C25A . 1.425(7) no
  O3A C23A . 1.432(7) no
  N1A C21A . 1.337(7) no
  N1A C24A . 1.458(6) no
  N1A C22A . 1.462(6) no
  C1A C2A . 1.3900 no
  C1A C6A . 1.3900 no
  C2A C3A . 1.3900 no
  C3A C4A . 1.3900 no
  C4A C5A . 1.3900 no
  C5A C6A . 1.3900 no
  C7A C8A . 1.3900 no
  C7A C12A . 1.3900 no
  C8A C9A . 1.3900 no
  C9A C10A . 1.3900 no
  C10A C11A . 1.3900 no
  C11A C12A . 1.3900 no
  C13A C14A . 1.3900 no
  C13A C18A . 1.3900 no
  C14A C15A . 1.3900 no
  C15A C16A . 1.3900 no
  C16A C17A . 1.3900 no
  C17A C18A . 1.3900 no
  C19A C20A . 1.530(7) no
  C22A C23A . 1.513(7) no
  C24A C25A . 1.507(7) no
  Sn2A C26A . 2.132(3) yes
  Sn2A C32A . 2.135(3) yes
  Sn2A C38A . 2.124(3) yes
  Sn2A O2A . 2.493(4) yes
  Sn2A O5A . 2.131(4) yes
  S3A C46A . 1.774(6) no
  S3A C45A . 1.806(6) no
  S4A C46A . 1.652(7) no
  O5A C44A . 1.266(7) no
  O6A C44A . 1.229(7) no
  O7A C50A . 1.418(7) no
  O7A C48A . 1.437(7) no
  N2A C46A . 1.340(8) no
  N2A C47A . 1.463(7) no
  N2A C49A . 1.468(7) no
  C26A C27A . 1.3900 no
  C26A C31A . 1.3900 no
  C27A C28A . 1.3900 no
  C28A C29A . 1.3900 no
  C29A C30A . 1.3900 no
  C30A C31A . 1.3900 no
  C32A C33A . 1.3900 no
  C32A C37A . 1.3900 no
  C33A C34A . 1.3900 no
  C34A C35A . 1.3900 no
  C35A C36A . 1.3900 no
  C36A C37A . 1.3900 no
  C38A C39A . 1.3900 no
  C38A C43A . 1.3900 no
  C39A C40A . 1.3900 no
  C40A C41A . 1.3900 no
  C41A C42A . 1.3900 no
  C42A C43A . 1.3900 no
  C44A C45A . 1.518(8) no
  C47A C48A . 1.496(8) no
  C49A C50A . 1.489(8) no
  Sn1B C1B . 2.126(3) yes
  Sn1B C7B . 2.125(4) yes
  Sn1B C13B . 2.129(3) yes
  Sn1B O1B . 2.133(4) yes
  Sn1B O4B . 2.415(4) yes
  S1B C21B . 1.765(6) no
  S1B C20B . 1.785(6) no
  S2B C21B . 1.649(6) no
  O1B C19B . 1.268(6) no
  O2B C19B . 1.229(6) no
  O3B C25B . 1.433(7) no
  O3B C23B . 1.437(7) no
  N1B C21B . 1.333(7) no
  N1B C24B . 1.461(6) no
  N1B C22B . 1.469(6) no
  C1B C2B . 1.3900 no
  C1B C6B . 1.3900 no
  C2B C3B . 1.3900 no
  C3B C4B . 1.3900 no
  C4B C5B . 1.3900 no
  C5B C6B . 1.3900 no
  C7B C8B . 1.3900 no
  C7B C12B . 1.3900 no
  C8B C9B . 1.3900 no
  C9B C10B . 1.3900 no
  C10B C11B . 1.3900 no
  C11B C12B . 1.3900 no
  C13B C14B . 1.3900 no
  C13B C18B . 1.3900 no
  C14B C15B . 1.3900 no
  C15B C16B . 1.3900 no
  C16B C17B . 1.3900 no
  C17B C18B . 1.3900 no
  C19B C20B . 1.511(8) no
  C22B C23B . 1.493(7) no
  C24B C25B . 1.497(7) no
  Sn2B C26B . 2.128(4) yes
  Sn2B C32B . 2.148(3) yes
  Sn2B C38B . 2.119(3) yes
  Sn2B O2B . 2.530(4) yes
  Sn2B O5B . 2.150(4) yes
  S3B C46B . 1.764(7) no
  S3B C45B . 1.799(6) no
  S4B C46B . 1.643(6) no
  O5B C44B . 1.279(6) no
  O6B C44B . 1.230(7) no
  O7B C48B . 1.390(7) no
  O7B C50B . 1.415(7) no
  N2B C46B . 1.338(8) no
  N2B C47B . 1.446(7) no
  N2B C49B . 1.450(7) no
  C26B C27B . 1.3900 no
  C26B C31B . 1.3900 no
  C27B C28B . 1.3900 no
  C28B C29B . 1.3900 no
  C29B C30B . 1.3900 no
  C30B C31B . 1.3900 no
  C32B C33B . 1.3900 no
  C32B C37B . 1.3900 no
  C33B C34B . 1.3900 no
  C34B C35B . 1.3900 no
  C35B C36B . 1.3900 no
  C36B C37B . 1.3900 no
  C38B C39B . 1.3900 no
  C38B C43B . 1.3900 no
  C39B C40B . 1.3900 no
  C40B C41B . 1.3900 no
  C41B C42B . 1.3900 no
  C42B C43B . 1.3900 no
  C44B C45B . 1.513(8) no
  C47B C48B . 1.452(8) no
  C49B C50B . 1.439(8) no