#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:20:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179323 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/20/4322055.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_4322055
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 Ge N12 S6]2+, 2 (C24H20B)-, 6 MeCN'
_chemical_formula_sum            'C138 H166 B2 Fe2 Ge N12 S6'
_chemical_formula_weight         2391.10
_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                100.06(2)
_cell_angle_beta                 112.15(2)
_cell_angle_gamma                112.01(2)
_cell_formula_units_Z            1
_cell_length_a                   13.531(1)
_cell_length_b                   16.578(2)
_cell_length_c                   17.199(2)
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    100(2)
_cell_volume                     3080.4(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      100(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  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1584
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22503
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            'red almost black'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_obs          0.0792
_refine_ls_shift/esd_max         -0.239
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0245P)²+11.7752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1896
_refine_ls_wR_factor_obs         0.1366
_reflns_number_observed          5528
_reflns_number_total             9769
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9902018_3.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+11.7752P] 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^)+(0.0245P)^2^+11.7752P] 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        3080.3(5)
_cod_database_code               4322055
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
Ge Ge 0.0000 0.0000 0.0000 0.0217(3) Uani 1 d S .
Fe Fe 0.20601(10) 0.06620(7) 0.19462(7) 0.0234(3) Uani 1 d . .
S1 S 0.0921(2) 0.13266(12) 0.13805(12) 0.0216(4) Uani 1 d . .
S2 S 0.2158(2) 0.04501(12) 0.06531(12) 0.0215(4) Uani 1 d . .
S3 S 0.0299(2) -0.06905(13) 0.11422(12) 0.0241(4) Uani 1 d . .
N1 N 0.1977(5) 0.0892(4) 0.3114(4) 0.0260(15) Uani 1 d . .
N2 N 0.3695(5) 0.1873(4) 0.2658(4) 0.0211(14) Uani 1 d . .
N3 N 0.3042(5) 0.0022(4) 0.2466(4) 0.0268(15) Uani 1 d . .
C1 C 0.2690(6) 0.1937(5) 0.3593(5) 0.028(2) Uani 1 d . .
H1A H 0.2843(6) 0.2099(5) 0.4224(5) 0.033 Uiso 1 calc R .
H1B H 0.2215(6) 0.2226(5) 0.3290(5) 0.033 Uiso 1 calc R .
C2 C 0.3887(7) 0.2313(5) 0.3585(5) 0.030(2) Uani 1 d . .
H2A H 0.4455(7) 0.2176(5) 0.4033(5) 0.036 Uiso 1 calc R .
H2B H 0.4257(7) 0.3001(5) 0.3758(5) 0.036 Uiso 1 calc R .
C3 C 0.4375(7) 0.0742(5) 0.3015(5) 0.030(2) Uani 1 d . .
H3A H 0.4609(7) 0.0946(5) 0.3664(5) 0.036 Uiso 1 calc R .
H3B H 0.4872(7) 0.0460(5) 0.2929(5) 0.036 Uiso 1 calc R .
C4 C 0.4623(7) 0.1568(5) 0.2737(5) 0.030(2) Uani 1 d . .
H4A H 0.4607(7) 0.1404(5) 0.2149(5) 0.036 Uiso 1 calc R .
H4B H 0.5445(7) 0.2089(5) 0.3188(5) 0.036 Uiso 1 calc R .
C5 C 0.2587(7) -0.0338(6) 0.3074(5) 0.036(2) Uani 1 d . .
H5A H 0.3129(7) -0.0542(6) 0.3453(5) 0.043 Uiso 1 calc R .
H5B H 0.1757(7) -0.0881(6) 0.2708(5) 0.043 Uiso 1 calc R .
C6 C 0.2568(7) 0.0441(6) 0.3666(5) 0.036(2) Uani 1 d . .
H6A H 0.2114(7) 0.0183(6) 0.3979(5) 0.043 Uiso 1 calc R .
H6B H 0.3412(7) 0.0914(6) 0.4130(5) 0.043 Uiso 1 calc R .
C7 C 0.0728(7) 0.0563(6) 0.3028(5) 0.030(2) Uani 1 d . .
H7A H 0.0265(7) -0.0125(6) 0.2717(5) 0.036 Uiso 1 calc R .
H7B H 0.0828(7) 0.0699(6) 0.3645(5) 0.036 Uiso 1 calc R .
C8 C -0.0045(6) 0.0955(5) 0.2546(5) 0.025(2) Uani 1 d . .
C9 C -0.0125(6) 0.1220(5) 0.1802(5) 0.021(2) Uani 1 d . .
C10 C -0.1007(6) 0.1479(5) 0.1390(5) 0.026(2) Uani 1 d . .
H10 H -0.1042(6) 0.1661(5) 0.0890(5) 0.031 Uiso 1 calc R .
C11 C -0.1833(7) 0.1482(5) 0.1684(5) 0.030(2) Uani 1 d . .
C12 C -0.1697(7) 0.1277(6) 0.2456(5) 0.037(2) Uani 1 d . .
H12 H -0.2214(7) 0.1306(6) 0.2698(5) 0.044 Uiso 1 calc R .
C13 C -0.0829(7) 0.1035(5) 0.2871(5) 0.034(2) Uani 1 d . .
H13 H -0.0751(7) 0.0915(5) 0.3406(5) 0.041 Uiso 1 calc R .
C14 C -0.2825(7) 0.1710(6) 0.1164(5) 0.036(2) Uani 1 d . .
C15 C -0.2268(8) 0.2724(6) 0.1227(6) 0.047(2) Uani 1 d . .
H15A H -0.2919(8) 0.2855(6) 0.0890(6) 0.070 Uiso 1 calc R .
H15B H -0.1717(8) 0.2825(6) 0.0970(6) 0.070 Uiso 1 calc R .
H15C H -0.1811(8) 0.3144(6) 0.1861(6) 0.070 Uiso 1 calc R .
C16 C -0.3565(7) 0.1043(7) 0.0173(5) 0.050(3) Uani 1 d . .
H16A H -0.3918(7) 0.0395(7) 0.0141(5) 0.075 Uiso 1 calc R .
H16B H -0.3030(7) 0.1135(7) -0.0097(5) 0.075 Uiso 1 calc R .
H16C H -0.4220(7) 0.1173(7) -0.0157(5) 0.075 Uiso 1 calc R .
C17 C -0.3723(7) 0.1572(7) 0.1544(6) 0.054(3) Uani 1 d . .
H17A H -0.4095(7) 0.0925(7) 0.1511(6) 0.081 Uiso 1 calc R .
H17B H -0.4362(7) 0.1704(7) 0.1186(6) 0.081 Uiso 1 calc R .
H17C H -0.3282(7) 0.2000(7) 0.2174(6) 0.081 Uiso 1 calc R .
C18 C 0.3845(7) 0.2603(5) 0.2247(5) 0.027(2) Uani 1 d . .
H18A H 0.4645(7) 0.3161(5) 0.2677(5) 0.033 Uiso 1 calc R .
H18B H 0.3212(7) 0.2785(5) 0.2200(5) 0.033 Uiso 1 calc R .
C19 C 0.3781(6) 0.2378(5) 0.1334(5) 0.021(2) Uani 1 d . .
C20 C 0.3025(6) 0.1540(5) 0.0592(5) 0.022(2) Uani 1 d . .
C21 C 0.2976(6) 0.1495(5) -0.0244(5) 0.026(2) Uani 1 d . .
H21 H 0.2435(6) 0.0918(5) -0.0743(5) 0.032 Uiso 1 calc R .
C22 C 0.3692(7) 0.2267(5) -0.0369(5) 0.030(2) Uani 1 d . .
C23 C 0.4476(7) 0.3080(6) 0.0386(5) 0.035(2) Uani 1 d . .
H23 H 0.4992(7) 0.3619(6) 0.0334(5) 0.042 Uiso 1 calc R .
C24 C 0.4535(7) 0.3137(5) 0.1213(5) 0.030(2) Uani 1 d . .
H24 H 0.5105(7) 0.3708(5) 0.1716(5) 0.036 Uiso 1 calc R .
C25 C 0.3570(7) 0.2208(6) -0.1304(5) 0.041(2) Uani 1 d . .
C26 C 0.4338(12) 0.3124(9) -0.1324(8) 0.053(4) Uiso 0.74(2) d P 1
H26A H 0.4219(12) 0.3039(9) -0.1937(8) 0.079 Uiso 0.74(2) calc PR 1
H26B H 0.5198(12) 0.3350(9) -0.0906(8) 0.079 Uiso 0.74(2) calc PR 1
H26C H 0.4098(12) 0.3583(9) -0.1141(8) 0.079 Uiso 0.74(2) calc PR 1
C27 C 0.2223(12) 0.1809(11) -0.2010(9) 0.062(5) Uiso 0.74(2) d P 1
H27A H 0.1728(12) 0.1210(11) -0.1993(9) 0.093 Uiso 0.74(2) calc PR 1
H27B H 0.2146(12) 0.1712(11) -0.2613(9) 0.093 Uiso 0.74(2) calc PR 1
H27C H 0.1938(12) 0.2250(11) -0.1872(9) 0.093 Uiso 0.74(2) calc PR 1
C28 C 0.3945(13) 0.1445(9) -0.1614(9) 0.059(4) Uiso 0.74(2) d P 1
H28A H 0.3439(13) 0.0848(9) -0.1600(9) 0.088 Uiso 0.74(2) calc PR 1
H28B H 0.4805(13) 0.1663(9) -0.1202(9) 0.088 Uiso 0.74(2) calc PR 1
H28C H 0.3818(13) 0.1358(9) -0.2229(9) 0.088 Uiso 0.74(2) calc PR 1
C26X C 0.4787(33) 0.2858(26) -0.1205(24) 0.051(11) Uiso 0.26(2) d P 2
H26D H 0.5166(33) 0.3457(26) -0.0713(24) 0.076 Uiso 0.26(2) calc PR 2
H26E H 0.4661(33) 0.2964(26) -0.1770(24) 0.076 Uiso 0.26(2) calc PR 2
H26F H 0.5320(33) 0.2575(26) -0.1067(24) 0.076 Uiso 0.26(2) calc PR 2
C27X C 0.2582(43) 0.2551(37) -0.1698(31) 0.086(16) Uiso 0.26(2) d P 2
H27D H 0.2897(43) 0.3192(37) -0.1305(31) 0.130 Uiso 0.26(2) calc PR 2
H27E H 0.1821(43) 0.2136(37) -0.1723(31) 0.130 Uiso 0.26(2) calc PR 2
H27F H 0.2425(43) 0.2534(37) -0.2307(31) 0.130 Uiso 0.26(2) calc PR 2
C28X C 0.2908(38) 0.1331(27) -0.1966(26) 0.063(14) Uiso 0.26(2) d P 2
H28D H 0.2148(38) 0.0979(27) -0.1959(26) 0.095 Uiso 0.26(2) calc PR 2
H28E H 0.3384(38) 0.1000(27) -0.1855(26) 0.095 Uiso 0.26(2) calc PR 2
H28F H 0.2719(38) 0.1387(27) -0.2556(26) 0.095 Uiso 0.26(2) calc PR 2
C29 C 0.2945(7) -0.0748(5) 0.1807(5) 0.031(2) Uani 1 d . .
H29A H 0.3469(7) -0.0983(5) 0.2153(5) 0.037 Uiso 1 calc R .
H29B H 0.3301(7) -0.0474(5) 0.1447(5) 0.037 Uiso 1 calc R .
C30 C 0.1705(7) -0.1588(5) 0.1149(5) 0.030(2) Uani 1 d . .
C31 C 0.0562(6) -0.1629(5) 0.0788(5) 0.025(2) Uani 1 d . .
C32 C -0.0475(7) -0.2467(5) 0.0139(5) 0.028(2) Uani 1 d . .
H32 H -0.1242(7) -0.2483(5) -0.0085(5) 0.034 Uiso 1 calc R .
C33 C -0.0440(7) -0.3274(5) -0.0193(5) 0.028(2) Uani 1 d . .
C34 C 0.0710(7) -0.3212(5) 0.0183(5) 0.035(2) Uani 1 d . .
H34 H 0.0786(7) -0.3744(5) -0.0024(5) 0.041 Uiso 1 calc R .
C35 C 0.1734(7) -0.2409(5) 0.0842(5) 0.033(2) Uani 1 d . .
H35 H 0.2488(7) -0.2413(5) 0.1097(5) 0.039 Uiso 1 calc R .
C36 C -0.1561(8) -0.4169(6) -0.0932(5) 0.040(2) Uani 1 d . .
C37 C -0.2745(7) -0.4199(6) -0.1039(6) 0.050(3) Uani 1 d . .
H37A H -0.3437(7) -0.4785(6) -0.1521(6) 0.075 Uiso 1 calc R .
H37B H -0.2793(7) -0.3669(6) -0.1193(6) 0.075 Uiso 1 calc R .
H37C H -0.2765(7) -0.4163(6) -0.0470(6) 0.075 Uiso 1 calc R .
C38 C -0.1539(8) -0.5044(5) -0.0753(6) 0.053(3) Uani 1 d . .
H38A H -0.2269(8) -0.5607(5) -0.1240(6) 0.079 Uiso 1 calc R .
H38B H -0.1523(8) -0.5023(5) -0.0176(6) 0.079 Uiso 1 calc R .
H38C H -0.0811(8) -0.5057(5) -0.0731(6) 0.079 Uiso 1 calc R .
C39 C -0.1535(9) -0.4189(6) -0.1828(6) 0.067(3) Uani 1 d . .
H39A H -0.2244(9) -0.4757(6) -0.2323(6) 0.100 Uiso 1 calc R .
H39B H -0.0787(9) -0.4184(6) -0.1778(6) 0.100 Uiso 1 calc R .
H39C H -0.1556(9) -0.3637(6) -0.1948(6) 0.100 Uiso 1 calc R .
B B 0.8239(8) 0.2722(6) 0.5901(6) 0.030(2) Uani 1 d . .
C40 C 0.7921(6) 0.3224(5) 0.5165(5) 0.025(2) Uani 1 d . .
C41 C 0.8416(7) 0.3313(5) 0.4580(5) 0.031(2) Uani 1 d . .
H41 H 0.8927(7) 0.3046(5) 0.4584(5) 0.037 Uiso 1 calc R .
C42 C 0.8182(7) 0.3778(6) 0.3997(5) 0.037(2) Uani 1 d . .
H42 H 0.8547(7) 0.3826(6) 0.3620(5) 0.045 Uiso 1 calc R .
C43 C 0.7439(7) 0.4172(5) 0.3943(5) 0.034(2) Uani 1 d . .
H43 H 0.7275(7) 0.4480(5) 0.3533(5) 0.041 Uiso 1 calc R .
C44 C 0.6943(7) 0.4100(5) 0.4511(5) 0.033(2) Uani 1 d . .
H44 H 0.6438(7) 0.4374(5) 0.4504(5) 0.040 Uiso 1 calc R .
C45 C 0.7177(7) 0.3624(5) 0.5103(5) 0.030(2) Uani 1 d . .
H45 H 0.6807(7) 0.3576(5) 0.5476(5) 0.036 Uiso 1 calc R .
C46 C 0.8359(6) 0.1817(5) 0.5428(5) 0.027(2) Uani 1 d . .
C47 C 0.9243(7) 0.1584(6) 0.5886(6) 0.040(2) Uani 1 d . .
H47 H 0.9831(7) 0.1963(6) 0.6500(6) 0.048 Uiso 1 calc R .
C48 C 0.9283(9) 0.0806(7) 0.5465(8) 0.053(3) Uani 1 d . .
H48 H 0.9899(9) 0.0668(7) 0.5796(8) 0.064 Uiso 1 calc R .
C49 C 0.8456(10) 0.0241(7) 0.4586(8) 0.055(3) Uani 1 d . .
H49 H 0.8488(10) -0.0286(7) 0.4301(8) 0.066 Uiso 1 calc R .
C50 C 0.7573(9) 0.0458(6) 0.4125(6) 0.045(2) Uani 1 d . .
H50 H 0.6980(9) 0.0066(6) 0.3515(6) 0.053 Uiso 1 calc R .
C51 C 0.7528(7) 0.1223(5) 0.4524(5) 0.032(2) Uani 1 d . .
H51 H 0.6915(7) 0.1357(5) 0.4179(5) 0.038 Uiso 1 calc R .
C52 C 0.7127(7) 0.2354(5) 0.6148(5) 0.027(2) Uani 1 d . .
C53 C 0.7120(8) 0.2923(6) 0.6851(6) 0.047(2) Uani 1 d . .
H53 H 0.7809(8) 0.3524(6) 0.7221(6) 0.056 Uiso 1 calc R .
C54 C 0.6157(8) 0.2648(6) 0.7029(6) 0.049(2) Uani 1 d . .
H54 H 0.6200(8) 0.3058(6) 0.7517(6) 0.058 Uiso 1 calc R .
C55 C 0.5145(8) 0.1793(6) 0.6510(5) 0.039(2) Uani 1 d . .
H55 H 0.4477(8) 0.1612(6) 0.6628(5) 0.047 Uiso 1 calc R .
C56 C 0.5096(7) 0.1192(5) 0.5814(5) 0.027(2) Uani 1 d . .
H56 H 0.4402(7) 0.0591(5) 0.5456(5) 0.032 Uiso 1 calc R .
C57 C 0.6078(6) 0.1476(5) 0.5642(5) 0.022(2) Uani 1 d . .
H57 H 0.6034(6) 0.1056(5) 0.5161(5) 0.026 Uiso 1 calc R .
C58 C 0.9541(7) 0.3467(6) 0.6813(5) 0.037(2) Uani 1 d . .
C59 C 0.9894(8) 0.3276(6) 0.7614(5) 0.056(3) Uani 1 d . .
H59 H 0.9336(8) 0.2732(6) 0.7632(5) 0.067 Uiso 1 calc R .
C60 C 1.1012(9) 0.3848(7) 0.8366(6) 0.069(3) Uani 1 d . .
H60 H 1.1213(9) 0.3680(7) 0.8884(6) 0.082 Uiso 1 calc R .
C61 C 1.1838(9) 0.4646(7) 0.8389(6) 0.061(3) Uani 1 d . .
H61 H 1.2608(9) 0.5038(7) 0.8915(6) 0.073 Uiso 1 calc R .
C62 C 1.1527(8) 0.4877(6) 0.7623(5) 0.040(2) Uani 1 d . .
H62 H 1.2082(8) 0.5437(6) 0.7624(5) 0.048 Uiso 1 calc R .
C63 C 1.0409(7) 0.4287(5) 0.6861(5) 0.030(2) Uani 1 d . .
H63 H 1.0225(7) 0.4453(5) 0.6343(5) 0.036 Uiso 1 calc R .
N70 N 0.7145(9) 0.6054(6) 0.5993(6) 0.072(3) Uani 1 d . .
C70 C 0.8037(10) 0.6079(7) 0.6151(6) 0.058(3) Uani 1 d . .
C71 C 0.9218(8) 0.6111(8) 0.6349(6) 0.074(3) Uani 1 d . .
H71A H 0.9875(11) 0.6761(9) 0.6676(41) 0.111 Uiso 1 calc R .
H71B H 0.9199(24) 0.5855(46) 0.5782(7) 0.111 Uiso 1 calc R .
H71C H 0.9363(31) 0.5740(39) 0.6720(40) 0.111 Uiso 1 calc R .
N80 N 0.5476(12) 0.5064(10) 0.3073(9) 0.036(5) Uiso 0.54(2) d P .
N81X N 0.6138(15) 0.5722(12) 0.3071(10) 0.044(6) Uiso 0.46(2) d P .
C80 C 0.5274(10) 0.5452(9) 0.3510(8) 0.084(4) Uani 1 d . .
C81 C 0.4923(10) 0.5993(8) 0.4120(8) 0.096(4) Uani 1 d . .
H81A H 0.5099(70) 0.6604(25) 0.4066(43) 0.144 Uiso 1 calc R .
H81B H 0.5401(55) 0.6083(51) 0.4751(11) 0.144 Uiso 1 calc R .
H81C H 0.4053(19) 0.5629(28) 0.3922(37) 0.144 Uiso 1 calc R .
N90 N 0.2393(10) 0.2173(7) 0.5678(8) 0.076(3) Uani 1 d . .
C90 C 0.2074(11) 0.2560(8) 0.5703(9) 0.062(3) Uani 1 d . .
C91 C 0.1732(15) 0.3255(9) 0.5963(14) 0.169(8) Uani 1 d . .
H91A H 0.1547(124) 0.3520(71) 0.5495(44) 0.253 Uiso 1 calc R .
H91B H 0.2408(52) 0.3754(52) 0.6536(48) 0.253 Uiso 1 calc R .
H91C H 0.1011(81) 0.2958(24) 0.6035(97) 0.253 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'
Ge Ge 0.1547 1.8001 '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 Ge S3 180.0 2 . ?
S3 Ge S1 77.38(6) 2 2 ?
S3 Ge S1 102.62(6) . 2 ?
S3 Ge S1 102.62(6) 2 . ?
S3 Ge S1 77.38(6) . . ?
S1 Ge S1 180.0 2 . ?
S3 Ge S2 77.20(6) 2 2 ?
S3 Ge S2 102.80(6) . 2 ?
S1 Ge S2 77.26(6) 2 2 ?
S1 Ge S2 102.74(6) . 2 ?
S3 Ge S2 102.80(6) 2 . ?
S3 Ge S2 77.20(6) . . ?
S1 Ge S2 102.74(6) 2 . ?
S1 Ge S2 77.26(6) . . ?
S2 Ge S2 180.0 2 . ?
N1 Fe N3 85.2(2) . . ?
N1 Fe N2 85.4(2) . . ?
N3 Fe N2 85.4(2) . . ?
N1 Fe S3 96.2(2) . . ?
N3 Fe S3 93.3(2) . . ?
N2 Fe S3 177.8(2) . . ?
N1 Fe S1 93.6(2) . . ?
N3 Fe S1 177.8(2) . . ?
N2 Fe S1 96.4(2) . . ?
S3 Fe S1 84.95(8) . . ?
N1 Fe S2 178.2(2) . . ?
N3 Fe S2 96.2(2) . . ?
N2 Fe S2 93.7(2) . . ?
S3 Fe S2 84.78(7) . . ?
S1 Fe S2 85.03(7) . . ?
C9 S1 Fe 111.9(2) . . ?
C9 S1 Ge 110.8(2) . . ?
Fe S1 Ge 82.62(6) . . ?
C20 S2 Fe 111.8(2) . . ?
C20 S2 Ge 111.8(2) . . ?
Fe S2 Ge 82.42(6) . . ?
C31 S3 Fe 110.8(2) . . ?
C31 S3 Ge 108.4(2) . . ?
Fe S3 Ge 82.90(6) . . ?
C6 N1 C1 109.9(6) . . ?
C6 N1 C7 107.4(5) . . ?
C1 N1 C7 108.1(6) . . ?
C6 N1 Fe 109.6(5) . . ?
C1 N1 Fe 104.9(4) . . ?
C7 N1 Fe 116.8(4) . . ?
C4 N2 C18 109.7(5) . . ?
C4 N2 C2 109.9(5) . . ?
C18 N2 C2 107.1(5) . . ?
C4 N2 Fe 104.6(4) . . ?
C18 N2 Fe 116.1(4) . . ?
C2 N2 Fe 109.4(4) . . ?
C29 N3 C5 110.1(6) . . ?
C29 N3 C3 106.9(6) . . ?
C5 N3 C3 109.8(5) . . ?
C29 N3 Fe 116.5(4) . . ?
C5 N3 Fe 104.5(4) . . ?
C3 N3 Fe 109.0(4) . . ?
N1 C1 C2 109.9(6) . . ?
C1 C2 N2 110.4(6) . . ?
C4 C3 N3 110.7(6) . . ?
C3 C4 N2 110.5(6) . . ?
N3 C5 C6 108.5(6) . . ?
N1 C6 C5 110.5(6) . . ?
C8 C7 N1 118.7(6) . . ?
C9 C8 C13 115.9(7) . . ?
C9 C8 C7 129.3(6) . . ?
C13 C8 C7 114.8(6) . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 S1 116.6(5) . . ?
C8 C9 S1 123.2(5) . . ?
C11 C10 C9 122.6(7) . . ?
C12 C11 C10 116.9(7) . . ?
C12 C11 C14 123.2(7) . . ?
C10 C11 C14 119.8(7) . . ?
C13 C12 C11 120.9(7) . . ?
C12 C13 C8 123.3(7) . . ?
C15 C14 C11 110.9(6) . . ?
C15 C14 C16 110.2(7) . . ?
C11 C14 C16 109.3(6) . . ?
C15 C14 C17 107.8(7) . . ?
C11 C14 C17 111.3(7) . . ?
C16 C14 C17 107.3(7) . . ?
N2 C18 C19 119.0(6) . . ?
C20 C19 C24 116.6(6) . . ?
C20 C19 C18 128.6(6) . . ?
C24 C19 C18 114.7(6) . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 S2 123.3(5) . . ?
C21 C20 S2 115.9(5) . . ?
C22 C21 C20 122.4(7) . . ?
C23 C22 C21 116.0(7) . . ?
C23 C22 C25 122.9(7) . . ?
C21 C22 C25 121.1(7) . . ?
C24 C23 C22 122.3(7) . . ?
C23 C24 C19 121.9(7) . . ?
C28X C25 C26X 117.4(23) . . ?
C28X C25 C22 116.9(17) . . ?
C26 C25 C22 113.5(8) . . ?
C26X C25 C22 109.8(14) . . ?
C26 C25 C27 110.0(9) . . ?
C22 C25 C27 110.3(8) . . ?
C26 C25 C28 110.0(9) . . ?
C22 C25 C28 107.6(7) . . ?
C27 C25 C28 105.0(9) . . ?
C28X C25 C27X 96.7(24) . . ?
C26X C25 C27X 111.5(22) . . ?
C22 C25 C27X 102.5(17) . . ?
N3 C29 C30 119.6(6) . . ?
C35 C30 C31 116.9(7) . . ?
C35 C30 C29 114.5(7) . . ?
C31 C30 C29 128.6(7) . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 S3 115.8(5) . . ?
C30 C31 S3 124.4(6) . . ?
C33 C32 C31 123.5(7) . . ?
C32 C33 C34 115.4(7) . . ?
C32 C33 C36 123.2(7) . . ?
C34 C33 C36 121.3(7) . . ?
C35 C34 C33 122.3(7) . . ?
C34 C35 C30 122.2(7) . . ?
C33 C36 C37 112.5(7) . . ?
C33 C36 C38 111.4(6) . . ?
C37 C36 C38 108.8(7) . . ?
C33 C36 C39 106.9(7) . . ?
C37 C36 C39 108.2(7) . . ?
C38 C36 C39 109.1(7) . . ?
C58 B C52 110.8(6) . . ?
C58 B C40 110.0(6) . . ?
C52 B C40 108.8(7) . . ?
C58 B C46 109.1(7) . . ?
C52 B C46 110.2(6) . . ?
C40 B C46 108.0(6) . . ?
C45 C40 C41 114.9(7) . . ?
C45 C40 B 122.0(6) . . ?
C41 C40 B 123.0(7) . . ?
C42 C41 C40 122.0(7) . . ?
C43 C42 C41 122.4(8) . . ?
C42 C43 C44 117.0(7) . . ?
C43 C44 C45 120.6(7) . . ?
C40 C45 C44 123.1(7) . . ?
C47 C46 C51 115.6(8) . . ?
C47 C46 B 123.8(7) . . ?
C51 C46 B 120.5(7) . . ?
C46 C47 C48 121.5(9) . . ?
C49 C48 C47 121.3(9) . . ?
C48 C49 C50 118.0(9) . . ?
C51 C50 C49 121.5(9) . . ?
C50 C51 C46 122.0(8) . . ?
C53 C52 C57 114.6(7) . . ?
C53 C52 B 122.2(7) . . ?
C57 C52 B 123.0(7) . . ?
C54 C53 C52 123.0(8) . . ?
C55 C54 C53 120.5(8) . . ?
C54 C55 C56 119.6(8) . . ?
C55 C56 C57 119.4(7) . . ?
C56 C57 C52 122.9(7) . . ?
C63 C58 C59 114.3(7) . . ?
C63 C58 B 124.7(7) . . ?
C59 C58 B 120.9(7) . . ?
C60 C59 C58 122.5(8) . . ?
C61 C60 C59 121.5(8) . . ?
C60 C61 C62 118.3(8) . . ?
C63 C62 C61 119.8(8) . . ?
C62 C63 C58 123.6(7) . . ?
N70 C70 C71 179.3(12) . . ?
C80 N80 N81X 92.1(15) . . ?
N80 N81X C80 42.9(9) . . ?
N80 C80 C81 177.7(13) . . ?
N80 C80 N81X 45.0(10) . . ?
C81 C80 N81X 136.5(11) . . ?
N90 C90 C91 166.9(21) . . ?
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
Ge S3 2.422(2) 2 ?
Ge S3 2.422(2) . ?
Ge S1 2.432(2) 2 ?
Ge S1 2.433(2) . ?
Ge S2 2.438(2) 2 ?
Ge S2 2.438(2) . ?
Fe N1 2.032(6) . ?
Fe N3 2.046(6) . ?
Fe N2 2.048(6) . ?
Fe S3 2.246(2) . ?
Fe S1 2.248(2) . ?
Fe S2 2.252(2) . ?
S1 C9 1.786(7) . ?
S2 C20 1.795(7) . ?
S3 C31 1.779(7) . ?
N1 C6 1.492(9) . ?
N1 C1 1.503(9) . ?
N1 C7 1.506(9) . ?
N2 C4 1.491(9) . ?
N2 C18 1.493(8) . ?
N2 C2 1.511(8) . ?
N3 C29 1.479(9) . ?
N3 C5 1.501(9) . ?
N3 C3 1.509(9) . ?
C1 C2 1.508(10) . ?
C3 C4 1.490(10) . ?
C5 C6 1.513(11) . ?
C7 C8 1.498(10) . ?
C8 C9 1.402(9) . ?
C8 C13 1.409(10) . ?
C9 C10 1.402(10) . ?
C10 C11 1.390(10) . ?
C11 C12 1.390(10) . ?
C11 C14 1.529(11) . ?
C12 C13 1.368(10) . ?
C14 C15 1.527(11) . ?
C14 C16 1.535(10) . ?
C14 C17 1.549(10) . ?
C18 C19 1.511(9) . ?
C19 C20 1.391(9) . ?
C19 C24 1.398(10) . ?
C20 C21 1.402(9) . ?
C21 C22 1.396(10) . ?
C22 C23 1.381(10) . ?
C22 C25 1.535(10) . ?
C23 C24 1.378(10) . ?
C25 C28X 1.37(4) . ?
C25 C26 1.500(14) . ?
C25 C26X 1.51(3) . ?
C25 C27 1.543(15) . ?
C25 C28 1.61(2) . ?
C25 C27X 1.61(4) . ?
C29 C30 1.517(10) . ?
C30 C35 1.392(10) . ?
C30 C31 1.401(10) . ?
C31 C32 1.400(10) . ?
C32 C33 1.385(10) . ?
C33 C34 1.396(10) . ?
C33 C36 1.523(10) . ?
C34 C35 1.372(10) . ?
C36 C37 1.522(11) . ?
C36 C38 1.543(10) . ?
C36 C39 1.549(12) . ?
B C58 1.642(12) . ?
B C52 1.643(11) . ?
B C40 1.646(11) . ?
B C46 1.672(12) . ?
C40 C45 1.382(10) . ?
C40 C41 1.402(9) . ?
C41 C42 1.383(10) . ?
C42 C43 1.375(11) . ?
C43 C44 1.376(10) . ?
C44 C45 1.408(10) . ?
C46 C47 1.394(10) . ?
C46 C51 1.402(10) . ?
C47 C48 1.395(12) . ?
C48 C49 1.363(13) . ?
C49 C50 1.375(12) . ?
C50 C51 1.367(11) . ?
C52 C53 1.403(10) . ?
C52 C57 1.403(9) . ?
C53 C54 1.380(11) . ?
C54 C55 1.365(11) . ?
C55 C56 1.381(10) . ?
C56 C57 1.397(9) . ?
C58 C63 1.387(10) . ?
C58 C59 1.413(11) . ?
C59 C60 1.372(11) . ?
C60 C61 1.357(12) . ?
C61 C62 1.392(11) . ?
C62 C63 1.382(10) . ?
N70 C70 1.115(12) . ?
C70 C71 1.481(14) . ?
N80 C80 1.08(2) . ?
N80 N81X 1.12(2) . ?
N81X C80 1.59(2) . ?
C80 C81 1.58(2) . ?
N90 C90 0.902(12) . ?
C90 C91 1.45(2) . ?
