#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:20:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179323 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/20/4322053.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_4322053
loop_
_publ_author_name
'Thorsten Glaser'
'Eckhard Bill'
'Thomas Weyhermüller'
'Wolfram Meyer-Klaucke'
'Karl Wieghardt'
_publ_section_title
;
 Sn(III) and Ge(III) in the Thiophenolato-Bridged Complexes [LFeSnFeL]n+
 and [LFeGeFeL]n+ (n = 2, 3; L =
 1,4,7-(4-tert-Butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2632
_journal_page_last               2642
_journal_paper_doi               10.1021/ic9902018
_journal_volume                  38
_journal_year                    1999
_chemical_formula_structural
'[C78 H108 Fe2 N12 S6 Sn]2+, 2 (C24H20B)-, 6 MeCN'
_chemical_formula_sum            'C138 H166 B2 Fe2 N12 S6 Sn'
_chemical_formula_weight         2437.20
_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
_cell_angle_alpha                100.35(2)
_cell_angle_beta                 111.26(2)
_cell_angle_gamma                111.67(2)
_cell_formula_units_Z            1
_cell_length_a                   13.609(1)
_cell_length_b                   16.598(2)
_cell_length_c                   17.302(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_volume                     3155.2(12)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       'ω-scan, 0.3 deg./frame'
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25434
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   'SADABS, G. Sheldrick 1994'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0534P)²+3.7784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1190
_refine_ls_wR_factor_obs         0.1086
_reflns_number_observed          9367
_reflns_number_total             10525
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9902018_1.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+3.7784P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+3.7784P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3155.1(8)
_cod_database_code               4322053
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sn Sn 0.0000 0.0000 0.0000 0.01844(9) Uani 1 d S .
Fe Fe 0.21292(3) 0.06762(3) 0.20176(2) 0.01947(11) Uani 1 d . .
S1 S 0.10418(6) 0.13921(5) 0.14925(4) 0.0202(2) Uani 1 d . .
S2 S 0.22665(6) 0.04505(5) 0.07393(4) 0.0206(2) Uani 1 d . .
S3 S 0.03842(6) -0.06695(5) 0.12657(5) 0.0221(2) Uani 1 d . .
N1 N 0.2043(2) 0.0927(2) 0.3180(2) 0.0263(5) Uani 1 d . .
N2 N 0.3742(2) 0.1857(2) 0.2695(2) 0.0239(5) Uani 1 d . .
N3 N 0.3064(2) 0.0011(2) 0.2516(2) 0.0267(5) Uani 1 d . .
C1 C 0.2759(3) 0.1964(2) 0.3642(2) 0.0296(7) Uani 1 d . .
H1A H 0.2302(3) 0.2261(2) 0.3345(2) 0.035 Uiso 1 calc R .
H1B H 0.2910(3) 0.2133(2) 0.4267(2) 0.035 Uiso 1 calc R .
C2 C 0.3927(3) 0.2305(2) 0.3614(2) 0.0291(7) Uani 1 d . .
H2A H 0.4475(3) 0.2159(2) 0.4052(2) 0.035 Uiso 1 calc R .
H2B H 0.4304(3) 0.2989(2) 0.3779(2) 0.035 Uiso 1 calc R .
C3 C 0.4387(3) 0.0711(2) 0.3049(2) 0.0322(7) Uani 1 d . .
H3A H 0.4614(3) 0.0920(2) 0.3690(2) 0.039 Uiso 1 calc R .
H3B H 0.4867(3) 0.0413(2) 0.2961(2) 0.039 Uiso 1 calc R .
C4 C 0.4652(3) 0.1536(2) 0.2762(2) 0.0285(7) Uani 1 d . .
H4A H 0.5462(3) 0.2047(2) 0.3199(2) 0.034 Uiso 1 calc R .
H4B H 0.4635(3) 0.1363(2) 0.2177(2) 0.034 Uiso 1 calc R .
C5 C 0.2617(3) -0.0322(2) 0.3131(2) 0.0331(7) Uani 1 d . .
H5A H 0.3139(3) -0.0539(2) 0.3497(2) 0.040 Uiso 1 calc R .
H5B H 0.1795(3) -0.0851(2) 0.2781(2) 0.040 Uiso 1 calc R .
C6 C 0.2617(3) 0.0461(2) 0.3723(2) 0.0319(7) Uani 1 d . .
H6A H 0.3450(3) 0.0921(2) 0.4171(2) 0.038 Uiso 1 calc R .
H6B H 0.2171(3) 0.0215(2) 0.4042(2) 0.038 Uiso 1 calc R .
C7 C 0.0833(3) 0.0623(2) 0.3118(2) 0.0285(7) Uani 1 d . .
H7A H 0.0940(3) 0.0774(2) 0.3733(2) 0.034 Uiso 1 calc R .
H7B H 0.0382(3) -0.0063(2) 0.2829(2) 0.034 Uiso 1 calc R .
C8 C 0.0045(3) 0.1008(2) 0.2633(2) 0.0277(6) Uani 1 d . .
C9 C -0.0031(3) 0.1257(2) 0.1887(2) 0.0250(6) Uani 1 d . .
C10 C -0.0928(3) 0.1483(2) 0.1456(2) 0.0279(6) Uani 1 d . .
H10 H -0.0961(3) 0.1654(2) 0.0955(2) 0.033 Uiso 1 calc R .
C11 C -0.1774(3) 0.1465(2) 0.1735(2) 0.0317(7) Uani 1 d . .
C12 C -0.1645(3) 0.1273(2) 0.2503(2) 0.0370(8) Uani 1 d . .
H12 H -0.2175(3) 0.1291(2) 0.2735(2) 0.044 Uiso 1 calc R .
C13 C -0.0759(3) 0.1053(2) 0.2938(2) 0.0355(8) Uani 1 d . .
H13 H -0.0696(3) 0.0929(2) 0.3464(2) 0.043 Uiso 1 calc R .
C14 C -0.2787(3) 0.1662(3) 0.1206(2) 0.0393(8) Uani 1 d . .
C15 C -0.2255(4) 0.2664(3) 0.1246(3) 0.0551(10) Uani 1 d . .
H15A H -0.1678(4) 0.2766(3) 0.1014(3) 0.083 Uiso 1 calc R .
H15B H -0.1848(4) 0.3090(3) 0.1864(3) 0.083 Uiso 1 calc R .
H15C H -0.2896(4) 0.2780(3) 0.0885(3) 0.083 Uiso 1 calc R .
C16 C -0.3462(3) 0.0997(3) 0.0235(3) 0.0513(10) Uani 1 d . .
H16A H -0.3804(3) 0.0354(3) 0.0209(3) 0.077 Uiso 1 calc R .
H16B H -0.2906(3) 0.1094(3) -0.0016(3) 0.077 Uiso 1 calc R .
H16C H -0.4106(3) 0.1120(3) -0.0107(3) 0.077 Uiso 1 calc R .
C17 C -0.3682(4) 0.1521(3) 0.1572(3) 0.0580(11) Uani 1 d . .
H17A H -0.4033(4) 0.0880(3) 0.1550(3) 0.087 Uiso 1 calc R .
H17B H -0.4317(4) 0.1642(3) 0.1210(3) 0.087 Uiso 1 calc R .
H17C H -0.3269(4) 0.1951(3) 0.2189(3) 0.087 Uiso 1 calc R .
C18 C 0.3916(3) 0.2592(2) 0.2289(2) 0.0254(6) Uani 1 d . .
H18A H 0.4714(3) 0.3129(2) 0.2703(2) 0.030 Uiso 1 calc R .
H18B H 0.3316(3) 0.2802(2) 0.2265(2) 0.030 Uiso 1 calc R .
C19 C 0.3833(3) 0.2364(2) 0.1376(2) 0.0256(6) Uani 1 d . .
C20 C 0.3085(3) 0.1518(2) 0.0647(2) 0.0249(6) Uani 1 d . .
C21 C 0.3032(3) 0.1466(2) -0.0185(2) 0.0291(7) Uani 1 d . .
H21 H 0.2521(3) 0.0885(2) -0.0667(2) 0.035 Uiso 1 calc R .
C22 C 0.3703(3) 0.2234(2) -0.0335(2) 0.0370(8) Uani 1 d . .
C23 C 0.4476(3) 0.3055(2) 0.0404(2) 0.0394(8) Uani 1 d . .
H23 H 0.4971(3) 0.3588(2) 0.0338(2) 0.047 Uiso 1 calc R .
C24 C 0.4543(3) 0.3115(2) 0.1227(2) 0.0345(7) Uani 1 d . .
H24 H 0.5092(3) 0.3689(2) 0.1713(2) 0.041 Uiso 1 calc R .
C25 C 0.3574(4) 0.2161(3) -0.1266(2) 0.0482(10) Uani 1 d . .
C26 C 0.4367(7) 0.3026(5) -0.1302(4) 0.134(4) Uani 1 d . .
H26A H 0.5194(7) 0.3250(5) -0.0853(4) 0.202 Uiso 1 calc R .
H26B H 0.4118(7) 0.3498(5) -0.1182(4) 0.202 Uiso 1 calc R .
H26C H 0.4318(7) 0.2905(5) -0.1894(4) 0.202 Uiso 1 calc R .
C27 C 0.2281(6) 0.1758(7) -0.1931(4) 0.140(4) Uani 1 d . .
H27A H 0.1806(6) 0.1185(7) -0.1872(4) 0.210 Uiso 1 calc R .
H27B H 0.2197(6) 0.1616(7) -0.2534(4) 0.210 Uiso 1 calc R .
H27C H 0.1996(6) 0.2208(7) -0.1823(4) 0.210 Uiso 1 calc R .
C28 C 0.3930(9) 0.1429(5) -0.1576(5) 0.118(3) Uani 1 d . .
H28A H 0.3428(9) 0.0834(5) -0.1566(5) 0.178 Uiso 1 calc R .
H28B H 0.4773(9) 0.1637(5) -0.1176(5) 0.178 Uiso 1 calc R .
H28C H 0.3814(9) 0.1353(5) -0.2183(5) 0.178 Uiso 1 calc R .
C29 C 0.2963(3) -0.0780(2) 0.1868(2) 0.0304(7) Uani 1 d . .
H29A H 0.3443(3) -0.1036(2) 0.2215(2) 0.037 Uiso 1 calc R .
H29B H 0.3349(3) -0.0521(2) 0.1520(2) 0.037 Uiso 1 calc R .
C30 C 0.1742(3) -0.1587(2) 0.1213(2) 0.0297(7) Uani 1 d . .
C31 C 0.0624(3) -0.1611(2) 0.0872(2) 0.0272(6) Uani 1 d . .
C32 C -0.0402(3) -0.2421(2) 0.0213(2) 0.0303(7) Uani 1 d . .
H32 H -0.1152(3) -0.2422(2) 0.0006(2) 0.036 Uiso 1 calc R .
C33 C -0.0366(3) -0.3221(2) -0.0149(2) 0.0337(7) Uani 1 d . .
C34 C 0.0749(3) -0.3195(2) 0.0196(2) 0.0395(8) Uani 1 d . .
H34 H 0.0815(3) -0.3728(2) -0.0029(2) 0.047 Uiso 1 calc R .
C35 C 0.1761(3) -0.2405(2) 0.0862(2) 0.0368(8) Uani 1 d . .
H35 H 0.2501(3) -0.2419(2) 0.1090(2) 0.044 Uiso 1 calc R .
C36 C -0.1465(3) -0.4092(2) -0.0902(2) 0.0427(9) Uani 1 d . .
C37 C -0.2631(4) -0.4090(3) -0.0998(3) 0.0683(14) Uani 1 d . .
H37A H -0.2630(4) -0.3529(3) -0.1104(3) 0.102 Uiso 1 calc R .
H37B H -0.2690(4) -0.4097(3) -0.0451(3) 0.102 Uiso 1 calc R .
H37C H -0.3316(4) -0.4642(3) -0.1501(3) 0.102 Uiso 1 calc R .
C38 C -0.1498(4) -0.4973(2) -0.0739(3) 0.0574(12) Uani 1 d . .
H38A H -0.2210(4) -0.5519(2) -0.1231(3) 0.086 Uiso 1 calc R .
H38B H -0.1528(4) -0.4962(2) -0.0180(3) 0.086 Uiso 1 calc R .
H38C H -0.0778(4) -0.5004(2) -0.0702(3) 0.086 Uiso 1 calc R .
C39 C -0.1389(5) -0.4107(3) -0.1765(3) 0.078(2) Uani 1 d . .
H39A H -0.1368(5) -0.3543(3) -0.1874(3) 0.117 Uiso 1 calc R .
H39B H -0.2090(5) -0.4656(3) -0.2261(3) 0.117 Uiso 1 calc R .
H39C H -0.0660(5) -0.4132(3) -0.1711(3) 0.117 Uiso 1 calc R .
B B 0.8226(3) 0.2707(2) 0.5897(2) 0.0288(7) Uani 1 d . .
C40 C 0.7906(3) 0.3208(2) 0.5167(2) 0.0299(7) Uani 1 d . .
C41 C 0.8398(3) 0.3281(3) 0.4577(2) 0.0393(8) Uani 1 d . .
H41 H 0.8908(3) 0.3013(3) 0.4589(2) 0.047 Uiso 1 calc R .
C42 C 0.8172(4) 0.3729(3) 0.3978(3) 0.0455(9) Uani 1 d . .
H42 H 0.8523(4) 0.3758(3) 0.3592(3) 0.055 Uiso 1 calc R .
C43 C 0.7435(3) 0.4133(2) 0.3943(2) 0.0383(8) Uani 1 d . .
H43 H 0.7281(3) 0.4444(2) 0.3539(2) 0.046 Uiso 1 calc R .
C44 C 0.6933(3) 0.4072(2) 0.4505(2) 0.0350(7) Uani 1 d . .
H44 H 0.6417(3) 0.4338(2) 0.4485(2) 0.042 Uiso 1 calc R .
C45 C 0.7172(3) 0.3626(2) 0.5104(2) 0.0307(7) Uani 1 d . .
H45 H 0.6819(3) 0.3605(2) 0.5489(2) 0.037 Uiso 1 calc R .
C46 C 0.8344(3) 0.1810(2) 0.5444(2) 0.0311(7) Uani 1 d . .
C47 C 0.9234(3) 0.1576(3) 0.5892(3) 0.0414(8) Uani 1 d . .
H47 H 0.9806(3) 0.1951(3) 0.6495(3) 0.050 Uiso 1 calc R .
C48 C 0.9294(4) 0.0810(3) 0.5471(4) 0.0571(12) Uani 1 d . .
H48 H 0.9919(4) 0.0685(3) 0.5789(4) 0.068 Uiso 1 calc R .
C49 C 0.8468(5) 0.0232(3) 0.4608(4) 0.0626(14) Uani 1 d . .
H49 H 0.8508(5) -0.0297(3) 0.4332(4) 0.075 Uiso 1 calc R .
C50 C 0.7582(4) 0.0434(3) 0.4150(3) 0.0509(10) Uani 1 d . .
H50 H 0.6999(4) 0.0041(3) 0.3553(3) 0.061 Uiso 1 calc R .
C51 C 0.7537(3) 0.1210(2) 0.4557(2) 0.0392(8) Uani 1 d . .
H51 H 0.6930(3) 0.1342(2) 0.4220(2) 0.047 Uiso 1 calc R .
C52 C 0.7119(3) 0.2355(2) 0.6158(2) 0.0288(7) Uani 1 d . .
C53 C 0.7132(3) 0.2920(2) 0.6874(2) 0.0414(8) Uani 1 d . .
H53 H 0.7820(3) 0.3507(2) 0.7241(2) 0.050 Uiso 1 calc R .
C54 C 0.6179(4) 0.2657(3) 0.7068(3) 0.0466(9) Uani 1 d . .
H54 H 0.6232(4) 0.3062(3) 0.7563(3) 0.056 Uiso 1 calc R .
C55 C 0.5159(3) 0.1815(3) 0.6551(2) 0.0389(8) Uani 1 d . .
H55 H 0.4501(3) 0.1640(3) 0.6675(2) 0.047 Uiso 1 calc R .
C56 C 0.5114(3) 0.1230(2) 0.5847(2) 0.0305(7) Uani 1 d . .
H56 H 0.4426(3) 0.0640(2) 0.5490(2) 0.037 Uiso 1 calc R .
C57 C 0.6076(3) 0.1501(2) 0.5659(2) 0.0279(7) Uani 1 d . .
H57 H 0.6019(3) 0.1086(2) 0.5170(2) 0.033 Uiso 1 calc R .
C58 C 0.9488(3) 0.3457(2) 0.6795(2) 0.0318(7) Uani 1 d . .
C59 C 0.9846(3) 0.3260(3) 0.7577(3) 0.0484(10) Uani 1 d . .
H59 H 0.9314(3) 0.2704(3) 0.7591(3) 0.058 Uiso 1 calc R .
C60 C 1.0937(4) 0.3837(3) 0.8328(3) 0.0598(12) Uani 1 d . .
H60 H 1.1144(4) 0.3670(3) 0.8839(3) 0.072 Uiso 1 calc R .
C61 C 1.1727(4) 0.4656(3) 0.8335(3) 0.0560(11) Uani 1 d . .
H61 H 1.2478(4) 0.5056(3) 0.8848(3) 0.067 Uiso 1 calc R .
C62 C 1.1407(3) 0.4886(3) 0.7585(3) 0.0457(9) Uani 1 d . .
H62 H 1.1938(3) 0.5451(3) 0.7584(3) 0.055 Uiso 1 calc R .
C63 C 1.0312(3) 0.4294(2) 0.6832(2) 0.0343(7) Uani 1 d . .
H63 H 1.0116(3) 0.4465(2) 0.6322(2) 0.041 Uiso 1 calc R .
N100 N 0.7140(4) 0.6041(3) 0.5997(3) 0.0719(11) Uani 1 d . .
C100 C 0.8044(5) 0.6087(3) 0.6143(3) 0.0566(11) Uani 1 d . .
C101 C 0.9200(4) 0.6135(4) 0.6335(4) 0.080(2) Uani 1 d . .
H10A H 0.9838(4) 0.6764(9) 0.6738(22) 0.120 Uiso 1 calc R .
H10B H 0.9248(15) 0.5984(28) 0.5780(5) 0.120 Uiso 1 calc R .
H10C H 0.9293(16) 0.5688(21) 0.6618(25) 0.120 Uiso 1 calc R .
N200 N 0.5457(4) 0.5061(3) 0.3087(3) 0.0777(12) Uani 1 d . .
C200 C 0.5213(4) 0.5462(3) 0.3525(3) 0.0518(10) Uani 1 d . .
C201 C 0.4911(4) 0.5969(3) 0.4086(3) 0.0626(12) Uani 1 d . .
H20A H 0.4048(6) 0.5635(12) 0.3884(14) 0.094 Uiso 1 calc R .
H20B H 0.5130(27) 0.6590(9) 0.4053(17) 0.094 Uiso 1 calc R .
H20C H 0.5349(23) 0.6026(20) 0.4701(5) 0.094 Uiso 1 calc R .
N300 N 0.2413(5) 0.2137(3) 0.5630(4) 0.097(2) Uani 1 d . .
C300 C 0.2093(5) 0.2638(3) 0.5806(4) 0.0653(13) Uani 1 d . .
C301 C 0.1700(7) 0.3291(4) 0.6030(8) 0.147(4) Uani 1 d . .
H30A H 0.1844(61) 0.3422(40) 0.6647(17) 0.220 Uiso 1 calc R .
H30B H 0.0843(17) 0.3031(22) 0.5633(33) 0.220 Uiso 1 calc R .
H30C H 0.2145(49) 0.3869(20) 0.5963(50) 0.220 Uiso 1 calc R .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
S3 Sn S3 180.0 2 . ?
S3 Sn S1 73.26(2) 2 2 ?
S3 Sn S1 106.74(2) . 2 ?
S3 Sn S1 106.74(2) 2 . ?
S3 Sn S1 73.26(2) . . ?
S1 Sn S1 180.0 2 . ?
S3 Sn S2 106.90(2) 2 . ?
S3 Sn S2 73.10(2) . . ?
S1 Sn S2 106.72(2) 2 . ?
S1 Sn S2 73.28(2) . . ?
S3 Sn S2 73.10(2) 2 2 ?
S3 Sn S2 106.90(2) . 2 ?
S1 Sn S2 73.28(2) 2 2 ?
S1 Sn S2 106.72(2) . 2 ?
S2 Sn S2 180.0 . 2 ?
N1 Fe N2 85.61(10) . . ?
N1 Fe N3 85.53(10) . . ?
N2 Fe N3 85.66(10) . . ?
N1 Fe S3 95.21(7) . . ?
N2 Fe S3 177.51(7) . . ?
N3 Fe S3 92.05(7) . . ?
N1 Fe S2 178.02(8) . . ?
N2 Fe S2 92.62(7) . . ?
N3 Fe S2 95.24(8) . . ?
S3 Fe S2 86.59(3) . . ?
N1 Fe S1 92.48(8) . . ?
N2 Fe S1 95.63(7) . . ?
N3 Fe S1 177.54(8) . . ?
S3 Fe S1 86.69(3) . . ?
S2 Fe S1 86.80(3) . . ?
C9 S1 Fe 111.73(10) . . ?
C9 S1 Sn 107.19(10) . . ?
Fe S1 Sn 83.97(2) . . ?
C20 S2 Fe 112.21(10) . . ?
C20 S2 Sn 108.90(10) . . ?
Fe S2 Sn 84.04(2) . . ?
C31 S3 Fe 110.80(11) . . ?
C31 S3 Sn 105.01(10) . . ?
Fe S3 Sn 84.16(2) . . ?
C7 N1 C1 108.5(2) . . ?
C7 N1 C6 107.1(2) . . ?
C1 N1 C6 110.1(2) . . ?
C7 N1 Fe 117.2(2) . . ?
C1 N1 Fe 104.7(2) . . ?
C6 N1 Fe 109.1(2) . . ?
C4 N2 C18 109.1(2) . . ?
C4 N2 C2 110.1(2) . . ?
C18 N2 C2 106.8(2) . . ?
C4 N2 Fe 105.2(2) . . ?
C18 N2 Fe 116.7(2) . . ?
C2 N2 Fe 108.9(2) . . ?
C29 N3 C5 109.9(2) . . ?
C29 N3 C3 106.6(2) . . ?
C5 N3 C3 109.2(2) . . ?
C29 N3 Fe 117.6(2) . . ?
C5 N3 Fe 104.4(2) . . ?
C3 N3 Fe 108.9(2) . . ?
C2 C1 N1 109.8(3) . . ?
C2 C1 H1A 109.7(2) . . ?
N1 C1 H1A 109.7(2) . . ?
C2 C1 H1B 109.7(2) . . ?
N1 C1 H1B 109.71(15) . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 N2 110.9(2) . . ?
C1 C2 H2A 109.5(2) . . ?
N2 C2 H2A 109.5(2) . . ?
C1 C2 H2B 109.5(2) . . ?
N2 C2 H2B 109.46(15) . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 N3 110.4(2) . . ?
C4 C3 H3A 109.6(2) . . ?
N3 C3 H3A 109.6(2) . . ?
C4 C3 H3B 109.6(2) . . ?
N3 C3 H3B 109.6(2) . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 C3 109.8(2) . . ?
N2 C4 H4A 109.71(15) . . ?
C3 C4 H4A 109.7(2) . . ?
N2 C4 H4B 109.71(15) . . ?
C3 C4 H4B 109.7(2) . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C6 109.3(2) . . ?
N3 C5 H5A 109.8(2) . . ?
C6 C5 H5A 109.8(2) . . ?
N3 C5 H5B 109.8(2) . . ?
C6 C5 H5B 109.8(2) . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 N1 110.3(2) . . ?
C5 C6 H6A 109.6(2) . . ?
N1 C6 H6A 109.6(2) . . ?
C5 C6 H6B 109.6(2) . . ?
N1 C6 H6B 109.6(2) . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 C8 119.6(2) . . ?
N1 C7 H7A 107.43(15) . . ?
C8 C7 H7A 107.4(2) . . ?
N1 C7 H7B 107.4(2) . . ?
C8 C7 H7B 107.4(2) . . ?
H7A C7 H7B 107.0 . . ?
C13 C8 C9 116.7(3) . . ?
C13 C8 C7 114.8(3) . . ?
C9 C8 C7 128.3(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 S1 116.7(2) . . ?
C8 C9 S1 123.0(2) . . ?
C11 C10 C9 122.4(3) . . ?
C11 C10 H10 118.8(2) . . ?
C9 C10 H10 118.8(2) . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C14 122.7(3) . . ?
C10 C11 C14 120.4(3) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4(2) . . ?
C13 C12 H12 119.4(2) . . ?
C12 C13 C8 122.5(3) . . ?
C12 C13 H13 118.8(2) . . ?
C8 C13 H13 118.8(2) . . ?
C15 C14 C17 108.5(3) . . ?
C15 C14 C16 109.4(3) . . ?
C17 C14 C16 108.4(3) . . ?
C15 C14 C11 109.5(3) . . ?
C17 C14 C11 112.2(3) . . ?
C16 C14 C11 108.9(3) . . ?
C14 C15 H15A 109.5(2) . . ?
C14 C15 H15B 109.5(2) . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5(2) . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5(2) . . ?
C14 C16 H16B 109.5(2) . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5(2) . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5(2) . . ?
C14 C17 H17B 109.5(2) . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5(2) . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 119.4(2) . . ?
N2 C18 H18A 107.46(14) . . ?
C19 C18 H18A 107.5(2) . . ?
N2 C18 H18B 107.46(15) . . ?
C19 C18 H18B 107.5(2) . . ?
H18A C18 H18B 107.0 . . ?
C24 C19 C20 116.4(3) . . ?
C24 C19 C18 115.0(3) . . ?
C20 C19 C18 128.4(3) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 S2 116.4(2) . . ?
C19 C20 S2 123.1(2) . . ?
C22 C21 C20 122.6(3) . . ?
C22 C21 H21 118.7(2) . . ?
C20 C21 H21 118.7(2) . . ?
C23 C22 C21 116.1(3) . . ?
C23 C22 C25 122.8(3) . . ?
C21 C22 C25 121.1(3) . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.1(2) . . ?
C22 C23 H23 119.1(2) . . ?
C23 C24 C19 122.5(3) . . ?
C23 C24 H24 118.7(2) . . ?
C19 C24 H24 118.7(2) . . ?
C26 C25 C27 113.8(5) . . ?
C26 C25 C22 114.0(3) . . ?
C27 C25 C22 110.4(4) . . ?
C26 C25 C28 105.7(5) . . ?
C27 C25 C28 103.6(6) . . ?
C22 C25 C28 108.6(4) . . ?
C25 C26 H26A 109.5(4) . . ?
C25 C26 H26B 109.5(4) . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5(3) . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5(3) . . ?
C25 C27 H27B 109.5(3) . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5(5) . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5(3) . . ?
C25 C28 H28B 109.5(4) . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5(3) . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 119.6(3) . . ?
N3 C29 H29A 107.41(15) . . ?
C30 C29 H29A 107.4(2) . . ?
N3 C29 H29B 107.4(2) . . ?
C30 C29 H29B 107.4(2) . . ?
H29A C29 H29B 106.9 . . ?
C35 C30 C31 116.3(3) . . ?
C35 C30 C29 114.2(3) . . ?
C31 C30 C29 129.4(3) . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 S3 123.6(2) . . ?
C32 C31 S3 115.7(2) . . ?
C33 C32 C31 122.6(3) . . ?
C33 C32 H32 118.7(2) . . ?
C31 C32 H32 118.7(2) . . ?
C32 C33 C34 116.6(3) . . ?
C32 C33 C36 123.3(3) . . ?
C34 C33 C36 120.1(3) . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5(2) . . ?
C33 C34 H34 119.5(2) . . ?
C34 C35 C30 122.8(3) . . ?
C34 C35 H35 118.6(2) . . ?
C30 C35 H35 118.6(2) . . ?
C38 C36 C33 111.2(3) . . ?
C38 C36 C39 109.0(4) . . ?
C33 C36 C39 107.8(3) . . ?
C38 C36 C37 107.9(4) . . ?
C33 C36 C37 111.4(3) . . ?
C39 C36 C37 109.5(4) . . ?
C36 C37 H37A 109.5(2) . . ?
C36 C37 H37B 109.5(3) . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5(2) . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5(2) . . ?
C36 C38 H38B 109.5(2) . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5(3) . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5(2) . . ?
C36 C39 H39B 109.5(2) . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5(3) . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C58 B C46 110.2(3) . . ?
C58 B C40 109.9(3) . . ?
C46 B C40 108.9(3) . . ?
C58 B C52 109.7(3) . . ?
C46 B C52 110.0(3) . . ?
C40 B C52 108.1(3) . . ?
C45 C40 C41 114.5(3) . . ?
C45 C40 B 123.3(3) . . ?
C41 C40 B 122.2(3) . . ?
C42 C41 C40 123.0(3) . . ?
C42 C41 H41 118.5(2) . . ?
C40 C41 H41 118.5(2) . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9(2) . . ?
C43 C42 H42 119.9(2) . . ?
C44 C43 C42 118.5(3) . . ?
C44 C43 H43 120.7(2) . . ?
C42 C43 H43 120.7(2) . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7(2) . . ?
C45 C44 H44 119.7(2) . . ?
C44 C45 C40 123.2(3) . . ?
C44 C45 H45 118.4(2) . . ?
C40 C45 H45 118.4(2) . . ?
C51 C46 C47 114.7(3) . . ?
C51 C46 B 121.1(3) . . ?
C47 C46 B 124.2(3) . . ?
C48 C47 C46 121.7(4) . . ?
C48 C47 H47 119.2(3) . . ?
C46 C47 H47 119.2(2) . . ?
C49 C48 C47 121.5(4) . . ?
C49 C48 H48 119.3(3) . . ?
C47 C48 H48 119.3(3) . . ?
C48 C49 C50 118.6(4) . . ?
C48 C49 H49 120.7(2) . . ?
C50 C49 H49 120.7(3) . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 H50 119.9(3) . . ?
C51 C50 H50 119.9(3) . . ?
C50 C51 C46 123.4(4) . . ?
C50 C51 H51 118.3(3) . . ?
C46 C51 H51 118.3(2) . . ?
C57 C52 C53 114.6(3) . . ?
C57 C52 B 123.1(3) . . ?
C53 C52 B 122.1(3) . . ?
C54 C53 C52 122.8(3) . . ?
C54 C53 H53 118.6(2) . . ?
C52 C53 H53 118.6(2) . . ?
C55 C54 C53 120.7(3) . . ?
C55 C54 H54 119.7(2) . . ?
C53 C54 H54 119.7(2) . . ?
C54 C55 C56 118.5(3) . . ?
C54 C55 H55 120.7(2) . . ?
C56 C55 H55 120.7(2) . . ?
C55 C56 C57 120.2(3) . . ?
C55 C56 H56 119.9(2) . . ?
C57 C56 H56 119.9(2) . . ?
C56 C57 C52 123.1(3) . . ?
C56 C57 H57 118.5(2) . . ?
C52 C57 H57 118.5(2) . . ?
C63 C58 C59 115.1(3) . . ?
C63 C58 B 123.9(3) . . ?
C59 C58 B 121.0(3) . . ?
C60 C59 C58 123.0(3) . . ?
C60 C59 H59 118.5(2) . . ?
C58 C59 H59 118.5(2) . . ?
C61 C60 C59 120.1(4) . . ?
C61 C60 H60 120.0(2) . . ?
C59 C60 H60 120.0(2) . . ?
C62 C61 C60 119.0(4) . . ?
C62 C61 H61 120.5(2) . . ?
C60 C61 H61 120.5(2) . . ?
C61 C62 C63 120.3(3) . . ?
C61 C62 H62 119.8(2) . . ?
C63 C62 H62 119.8(2) . . ?
C62 C63 C58 122.5(3) . . ?
C62 C63 H63 118.7(2) . . ?
C58 C63 H63 118.7(2) . . ?
N100 C100 C101 179.1(5) . . ?
C100 C101 H10A 109.5(3) . . ?
C100 C101 H10B 109.5(3) . . ?
H10A C101 H10B 109.47(6) . . ?
C100 C101 H10C 109.5(3) . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N200 C200 C201 179.6(5) . . ?
C200 C201 H20A 109.5(2) . . ?
C200 C201 H20B 109.5(3) . . ?
H20A C201 H20B 109.5 . . ?
C200 C201 H20C 109.5(3) . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N300 C300 C301 179.0(6) . . ?
C300 C301 H30A 109.5(5) . . ?
C300 C301 H30B 109.5(4) . . ?
H30A C301 H30B 109.47(7) . . ?
C300 C301 H30C 109.5(3) . . ?
H30A C301 H30C 109.47(6) . . ?
H30B C301 H30C 109.5 . . ?
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
Sn S3 2.6031(7) 2 ?
Sn S3 2.6031(7) . ?
Sn S1 2.6074(7) 2 ?
Sn S1 2.6074(7) . ?
Sn S2 2.6077(7) . ?
Sn S2 2.6078(7) 2 ?
Fe N1 2.034(2) . ?
Fe N2 2.040(2) . ?
Fe N3 2.041(2) . ?
Fe S3 2.2623(8) . ?
Fe S2 2.2629(8) . ?
Fe S1 2.2668(8) . ?
S1 C9 1.784(3) . ?
S2 C20 1.783(3) . ?
S3 C31 1.780(3) . ?
N1 C7 1.488(4) . ?
N1 C1 1.500(4) . ?
N1 C6 1.506(4) . ?
N2 C4 1.496(4) . ?
N2 C18 1.501(4) . ?
N2 C2 1.513(4) . ?
N3 C29 1.492(4) . ?
N3 C5 1.497(4) . ?
N3 C3 1.519(4) . ?
C1 C2 1.501(4) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.505(5) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.503(5) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.519(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C13 1.395(5) . ?
C8 C9 1.405(4) . ?
C9 C10 1.401(4) . ?
C10 C11 1.394(4) . ?
C10 H10 0.95 . ?
C11 C12 1.387(5) . ?
C11 C14 1.539(5) . ?
C12 C13 1.385(5) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.526(6) . ?
C14 C17 1.529(5) . ?
C14 C16 1.533(5) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.508(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C24 1.400(4) . ?
C19 C20 1.405(4) . ?
C20 C21 1.401(4) . ?
C21 C22 1.399(5) . ?
C21 H21 0.95 . ?
C22 C23 1.392(5) . ?
C22 C25 1.534(5) . ?
C23 C24 1.376(5) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.471(6) . ?
C25 C27 1.502(7) . ?
C25 C28 1.545(8) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.511(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C35 1.398(5) . ?
C30 C31 1.400(5) . ?
C31 C32 1.401(4) . ?
C32 C33 1.389(5) . ?
C32 H32 0.95 . ?
C33 C34 1.395(5) . ?
C33 C36 1.530(5) . ?
C34 C35 1.384(5) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C38 1.526(5) . ?
C36 C39 1.530(6) . ?
C36 C37 1.535(6) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
B C58 1.644(5) . ?
B C46 1.645(5) . ?
B C40 1.650(5) . ?
B C52 1.659(5) . ?
C40 C45 1.397(5) . ?
C40 C41 1.408(5) . ?
C41 C42 1.390(5) . ?
C41 H41 0.95 . ?
C42 C43 1.388(5) . ?
C42 H42 0.95 . ?
C43 C44 1.376(5) . ?
C43 H43 0.95 . ?
C44 C45 1.392(5) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 C51 1.404(5) . ?
C46 C47 1.411(5) . ?
C47 C48 1.394(6) . ?
C47 H47 0.95 . ?
C48 C49 1.373(7) . ?
C48 H48 0.95 . ?
C49 C50 1.378(7) . ?
C49 H49 0.95 . ?
C50 C51 1.386(5) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
C52 C57 1.398(4) . ?
C52 C53 1.403(5) . ?
C53 C54 1.392(5) . ?
C53 H53 0.95 . ?
C54 C55 1.378(5) . ?
C54 H54 0.95 . ?
C55 C56 1.381(5) . ?
C55 H55 0.95 . ?
C56 C57 1.396(4) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 C63 1.400(5) . ?
C58 C59 1.405(5) . ?
C59 C60 1.383(5) . ?
C59 H59 0.95 . ?
C60 C61 1.382(6) . ?
C60 H60 0.95 . ?
C61 C62 1.381(6) . ?
C61 H61 0.95 . ?
C62 C63 1.391(5) . ?
C62 H62 0.95 . ?
C63 H63 0.95 . ?
N100 C100 1.132(6) . ?
C100 C101 1.453(7) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
N200 C200 1.137(6) . ?
C200 C201 1.439(6) . ?
C201 H20A 0.98 . ?
C201 H20B 0.98 . ?
C201 H20C 0.98 . ?
N300 C300 1.116(7) . ?
C300 C301 1.428(8) . ?
C301 H30A 0.98 . ?
C301 H30B 0.98 . ?
C301 H30C 0.9800(15) . ?
