#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306271.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_4306271
loop_
_publ_author_name
'Nabarun Roy'
'Stephen Sproules'
'Eckhard Bill'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
Molecular and Electronic Structure of the Square Planar
Bis(o-amidobenzenethiolato)iron(III) Anion and Its
Bis(o-quinoxalinedithiolato)iron(III) Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10911
_journal_page_last               10920
_journal_paper_doi               10.1021/ic801109n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '[C24 H20 P]+, (C40 H40 Fe F10 N2 S2)-, Et2O'
_chemical_formula_sum            'C68 H70 F10 Fe N2 O P S2'
_chemical_formula_weight         1272.20
_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-97
_cell_angle_alpha                101.401(3)
_cell_angle_beta                 101.972(3)
_cell_angle_gamma                98.963(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3294(4)
_cell_length_b                   14.5221(4)
_cell_length_c                   17.4224(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3165.18(17)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'920 images at 1.0 deg. stepwise rotation in omega and phi, 60 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76749
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2006/1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         20162
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+3.7786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                14735
_reflns_number_total             20162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801109n_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3165.18(16)
_cod_database_code               4306271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 -0.5000 0.01674(8) Uani 1 2 d S . .
S1 S 0.54294(4) 0.49769(4) -0.37130(3) 0.01907(9) Uani 1 1 d . . .
C2 C 0.45150(13) 0.55904(13) -0.33376(11) 0.0166(3) Uani 1 1 d . . .
C3 C 0.43934(13) 0.57420(13) -0.25398(11) 0.0172(3) Uani 1 1 d . . .
C4 C 0.36298(14) 0.62538(14) -0.23579(11) 0.0195(3) Uani 1 1 d . . .
H4 H 0.3540 0.6362 -0.1823 0.023 Uiso 1 1 calc R . .
C5 C 0.29942(14) 0.66127(14) -0.29229(11) 0.0189(3) Uani 1 1 d . . .
C6 C 0.31183(14) 0.64374(14) -0.37091(11) 0.0183(3) Uani 1 1 d . . .
H6 H 0.2686 0.6664 -0.4106 0.022 Uiso 1 1 calc R . .
C7 C 0.38695(14) 0.59320(13) -0.39238(11) 0.0165(3) Uani 1 1 d . . .
N8 N 0.40295(12) 0.57454(12) -0.47085(9) 0.0184(3) Uani 1 1 d . . .
C9 C 0.33921(14) 0.61152(13) -0.52761(11) 0.0176(3) Uani 1 1 d . . .
F10 F 0.47814(10) 0.73822(10) -0.52084(9) 0.0364(3) Uani 1 1 d . . .
C10 C 0.37817(15) 0.69209(15) -0.55266(12) 0.0231(4) Uani 1 1 d . . .
F11 F 0.35867(12) 0.80601(12) -0.63170(11) 0.0484(4) Uani 1 1 d . . .
C11 C 0.31738(17) 0.72806(16) -0.60966(14) 0.0286(4) Uani 1 1 d . . .
F12 F 0.15261(11) 0.72016(12) -0.69599(9) 0.0405(4) Uani 1 1 d . . .
C12 C 0.21355(17) 0.68420(17) -0.64288(12) 0.0277(4) Uani 1 1 d . . .
F13 F 0.07053(10) 0.56188(11) -0.65138(9) 0.0384(3) Uani 1 1 d . . .
C13 C 0.17187(15) 0.60437(16) -0.61978(12) 0.0243(4) Uani 1 1 d . . .
F14 F 0.19095(10) 0.49076(10) -0.54251(9) 0.0337(3) Uani 1 1 d . . .
C14 C 0.23420(15) 0.56900(14) -0.56342(11) 0.0207(4) Uani 1 1 d . . .
C15 C 0.50378(14) 0.53528(15) -0.18754(11) 0.0211(4) Uani 1 1 d . . .
C16 C 0.47817(17) 0.56588(18) -0.10539(12) 0.0287(4) Uani 1 1 d . . .
H16A H 0.4039 0.5409 -0.1103 0.043 Uiso 1 1 calc R . .
H16B H 0.4931 0.6361 -0.0882 0.043 Uiso 1 1 calc R . .
H16C H 0.5212 0.5402 -0.0653 0.043 Uiso 1 1 calc R . .
C17 C 0.47843(17) 0.42468(16) -0.21121(13) 0.0274(4) Uani 1 1 d . . .
H17A H 0.4988 0.4021 -0.2614 0.041 Uiso 1 1 calc R . .
H17B H 0.4031 0.4014 -0.2192 0.041 Uiso 1 1 calc R . .
H17C H 0.5172 0.4002 -0.1681 0.041 Uiso 1 1 calc R . .
C18 C 0.62198(15) 0.57316(18) -0.17457(12) 0.0284(4) Uani 1 1 d . . .
H18A H 0.6611 0.5478 -0.1322 0.043 Uiso 1 1 calc R . .
H18B H 0.6374 0.6434 -0.1583 0.043 Uiso 1 1 calc R . .
H18C H 0.6426 0.5523 -0.2250 0.043 Uiso 1 1 calc R . .
C19 C 0.21386(15) 0.71340(16) -0.27034(12) 0.0237(4) Uani 1 1 d . . .
C20 C 0.20352(19) 0.79562(17) -0.31237(14) 0.0316(5) Uani 1 1 d . . .
H20A H 0.2704 0.8418 -0.2965 0.047 Uiso 1 1 calc R . .
H20B H 0.1489 0.8277 -0.2966 0.047 Uiso 1 1 calc R . .
H20C H 0.1846 0.7701 -0.3711 0.047 Uiso 1 1 calc R . .
C21 C 0.10917(16) 0.63965(19) -0.29843(15) 0.0327(5) Uani 1 1 d . . .
H21A H 0.0935 0.6141 -0.3570 0.049 Uiso 1 1 calc R . .
H21B H 0.0529 0.6709 -0.2849 0.049 Uiso 1 1 calc R . .
H21C H 0.1145 0.5870 -0.2712 0.049 Uiso 1 1 calc R . .
C22 C 0.23560(19) 0.7539(2) -0.17875(13) 0.0390(6) Uani 1 1 d . . .
H22A H 0.2331 0.7009 -0.1516 0.059 Uiso 1 1 calc R . .
H22B H 0.1824 0.7905 -0.1672 0.059 Uiso 1 1 calc R . .
H22C H 0.3051 0.7961 -0.1591 0.059 Uiso 1 1 calc R . .
Fe2 Fe 0.0000 0.0000 0.0000 0.02118(9) Uani 1 2 d S . .
S31 S -0.13549(3) 0.05688(4) -0.05180(3) 0.02136(10) Uani 1 1 d . . .
C32 C -0.07110(14) 0.16203(14) -0.07212(11) 0.0185(3) Uani 1 1 d . . .
C33 C -0.12018(14) 0.23401(14) -0.09786(11) 0.0178(3) Uani 1 1 d . . .
C34 C -0.05551(14) 0.31418(14) -0.10824(11) 0.0192(3) Uani 1 1 d . . .
H34 H -0.0872 0.3637 -0.1247 0.023 Uiso 1 1 calc R . .
C35 C 0.05313(14) 0.32500(14) -0.09563(11) 0.0193(3) Uani 1 1 d . . .
C36 C 0.09975(14) 0.25216(14) -0.07155(12) 0.0207(4) Uani 1 1 d . . .
H36 H 0.1733 0.2576 -0.0635 0.025 Uiso 1 1 calc R . .
C37 C 0.03915(14) 0.17133(14) -0.05913(11) 0.0191(3) Uani 1 1 d . . .
N38 N 0.08150(12) 0.09729(13) -0.03261(11) 0.0228(3) Uani 1 1 d . . .
C39 C 0.18914(14) 0.10030(14) -0.02865(12) 0.0210(4) Uani 1 1 d . . .
C40 C 0.22272(17) 0.0533(2) -0.09295(15) 0.0405(6) Uani 1 1 d . . .
F40 F 0.15170(13) 0.0070(2) -0.16230(10) 0.0844(8) Uani 1 1 d . . .
C41 C 0.32654(19) 0.0489(2) -0.08856(17) 0.0494(8) Uani 1 1 d . . .
F41 F 0.35544(14) 0.0008(2) -0.15154(14) 0.1105(12) Uani 1 1 d . . .
C42 C 0.40141(15) 0.09463(17) -0.01891(16) 0.0321(5) Uani 1 1 d . . .
F42 F 0.50301(10) 0.09351(11) -0.01451(11) 0.0452(4) Uani 1 1 d . . .
C43 C 0.37194(15) 0.14230(16) 0.04580(14) 0.0285(4) Uani 1 1 d . . .
F43 F 0.44455(11) 0.18581(14) 0.11443(10) 0.0561(5) Uani 1 1 d . . .
C44 C 0.26717(15) 0.14471(15) 0.04086(13) 0.0246(4) Uani 1 1 d . . .
F44 F 0.24110(11) 0.19029(12) 0.10593(10) 0.0485(4) Uani 1 1 d . . .
C45 C -0.23982(14) 0.22702(14) -0.11418(12) 0.0200(3) Uani 1 1 d . . .
C46 C -0.27349(16) 0.31253(15) -0.14524(14) 0.0264(4) Uani 1 1 d . . .
H46A H -0.2516 0.3151 -0.1953 0.040 Uiso 1 1 calc R . .
H46B H -0.2404 0.3723 -0.1044 0.040 Uiso 1 1 calc R . .
H46C H -0.3499 0.3046 -0.1558 0.040 Uiso 1 1 calc R . .
C47 C -0.27489(17) 0.22869(17) -0.03515(13) 0.0280(4) Uani 1 1 d . . .
H47A H -0.3506 0.2258 -0.0456 0.042 Uiso 1 1 calc R . .
H47B H -0.2379 0.2880 0.0050 0.042 Uiso 1 1 calc R . .
H47C H -0.2585 0.1733 -0.0145 0.042 Uiso 1 1 calc R . .
C48 C -0.29863(16) 0.13585(15) -0.17932(13) 0.0265(4) Uani 1 1 d . . .
H48A H -0.2818 0.0791 -0.1611 0.040 Uiso 1 1 calc R . .
H48B H -0.2773 0.1375 -0.2297 0.040 Uiso 1 1 calc R . .
H48C H -0.3743 0.1329 -0.1887 0.040 Uiso 1 1 calc R . .
C49 C 0.12199(15) 0.41329(14) -0.10821(12) 0.0204(3) Uani 1 1 d . . .
C50 C 0.15957(18) 0.38471(16) -0.18545(13) 0.0297(4) Uani 1 1 d . . .
H50A H 0.2004 0.3347 -0.1803 0.045 Uiso 1 1 calc R . .
H50B H 0.2035 0.4410 -0.1935 0.045 Uiso 1 1 calc R . .
H50C H 0.0988 0.3602 -0.2318 0.045 Uiso 1 1 calc R . .
C51 C 0.06293(18) 0.49477(16) -0.11631(15) 0.0305(5) Uani 1 1 d . . .
H51A H 0.0044 0.4735 -0.1645 0.046 Uiso 1 1 calc R . .
H51B H 0.1107 0.5507 -0.1212 0.046 Uiso 1 1 calc R . .
H51C H 0.0360 0.5123 -0.0684 0.046 Uiso 1 1 calc R . .
C52 C 0.21738(17) 0.45202(16) -0.03566(13) 0.0291(4) Uani 1 1 d . . .
H52A H 0.1936 0.4639 0.0143 0.044 Uiso 1 1 calc R . .
H52B H 0.2570 0.5121 -0.0412 0.044 Uiso 1 1 calc R . .
H52C H 0.2624 0.4048 -0.0339 0.044 Uiso 1 1 calc R . .
P60 P -0.17595(4) -0.16954(4) -0.35055(3) 0.02228(10) Uani 1 1 d D . .
C61 C -0.30332(16) -0.14640(16) -0.34440(16) 0.0318(5) Uani 1 1 d . A .
C62 C -0.36496(16) -0.19721(17) -0.30525(14) 0.0294(4) Uani 1 1 d . . .
H62 H -0.3406 -0.2458 -0.2817 0.035 Uiso 1 1 calc R A .
C63 C -0.46253(17) -0.1768(2) -0.30050(18) 0.0421(6) Uani 1 1 d . A .
H63 H -0.5053 -0.2121 -0.2744 0.050 Uiso 1 1 calc R . .
C64 C -0.49661(19) -0.1055(2) -0.3337(3) 0.0697(12) Uani 1 1 d . . .
H64 H -0.5630 -0.0914 -0.3303 0.084 Uiso 1 1 calc R A .
C65 C -0.4360(2) -0.0545(2) -0.3717(3) 0.0928(18) Uani 1 1 d . A .
H65 H -0.4601 -0.0047 -0.3937 0.111 Uiso 1 1 calc R . .
C66 C -0.3389(2) -0.0752(2) -0.3783(3) 0.0732(13) Uani 1 1 d . . .
H66 H -0.2975 -0.0407 -0.4059 0.088 Uiso 1 1 calc R A .
C71 C -0.18153(16) -0.24766(15) -0.44556(13) 0.0259(4) Uani 1 1 d . A .
C72 C -0.09163(17) -0.28053(18) -0.45860(14) 0.0316(5) Uani 1 1 d . . .
H72 H -0.0286 -0.2616 -0.4171 0.038 Uiso 1 1 calc R A .
C73 C -0.0944(2) -0.3403(2) -0.53158(15) 0.0390(5) Uani 1 1 d . A .
H73 H -0.0330 -0.3613 -0.5407 0.047 Uiso 1 1 calc R . .
C74 C -0.1875(2) -0.36980(18) -0.59174(15) 0.0405(6) Uani 1 1 d . . .
H74 H -0.1895 -0.4108 -0.6420 0.049 Uiso 1 1 calc R A .
C75 C -0.2764(2) -0.33954(18) -0.57841(17) 0.0430(6) Uani 1 1 d . A .
H75 H -0.3400 -0.3610 -0.6193 0.052 Uiso 1 1 calc R . .
C76 C -0.27465(18) -0.27801(17) -0.50580(16) 0.0361(5) Uani 1 1 d . . .
H76 H -0.3363 -0.2569 -0.4973 0.043 Uiso 1 1 calc R A .
C81 C -0.0838(6) -0.0613(4) -0.3388(5) 0.0156(12) Uani 0.5296(18) 1 d PD A 1
C82 C -0.0956(17) 0.0191(7) -0.2840(10) 0.0242(13) Uani 0.5296(18) 1 d PD A 1
H82 H -0.1509 0.0141 -0.2574 0.029 Uiso 0.5296(18) 1 calc PR A 1
C83 C -0.0254(9) 0.1059(4) -0.2692(6) 0.0186(16) Uani 0.5296(18) 1 d PD A 1
H83 H -0.0304 0.1597 -0.2301 0.022 Uiso 0.5296(18) 1 calc PR A 1
C84 C 0.0511(3) 0.1138(3) -0.3109(3) 0.0283(6) Uani 0.5296(18) 1 d PD A 1
H84 H 0.0952 0.1745 -0.3038 0.034 Uiso 0.5296(18) 1 calc PR A 1
C85 C 0.0646(3) 0.0343(3) -0.3632(3) 0.0343(7) Uani 0.5296(18) 1 d PD A 1
H85 H 0.1210 0.0396 -0.3887 0.041 Uiso 0.5296(18) 1 calc PR A 1
C86 C -0.0044(3) -0.0535(3) -0.3787(2) 0.0265(6) Uani 0.5296(18) 1 d PD A 1
H86 H 0.0030 -0.1076 -0.4162 0.032 Uiso 0.5296(18) 1 calc PR A 1
C81X C -0.1013(7) -0.0487(4) -0.3401(5) 0.0156(12) Uani 0.4704(18) 1 d PD A 2
C82X C -0.089(2) 0.0266(7) -0.2722(12) 0.0242(13) Uani 0.4704(18) 1 d PD A 2
H82X H -0.1154 0.0147 -0.2275 0.029 Uiso 0.4704(18) 1 calc PR A 2
C83X C -0.0392(11) 0.1186(5) -0.2707(7) 0.0186(16) Uani 0.4704(18) 1 d PD A 2
H83X H -0.0359 0.1706 -0.2269 0.022 Uiso 0.4704(18) 1 calc PR A 2
C84X C 0.0057(4) 0.1349(3) -0.3324(3) 0.0283(6) Uani 0.4704(18) 1 d PD A 2
H84X H 0.0445 0.1969 -0.3291 0.034 Uiso 0.4704(18) 1 calc PR A 2
C85X C -0.0058(4) 0.0608(3) -0.3992(3) 0.0343(7) Uani 0.4704(18) 1 d PD A 2
H85X H 0.0220 0.0730 -0.4431 0.041 Uiso 0.4704(18) 1 calc PR A 2
C86X C -0.0578(4) -0.0318(3) -0.4028(3) 0.0265(6) Uani 0.4704(18) 1 d PD A 2
H86X H -0.0633 -0.0828 -0.4479 0.032 Uiso 0.4704(18) 1 calc PR A 2
C91 C -0.12737(15) -0.22698(16) -0.27245(13) 0.0245(4) Uani 1 1 d . A .
C92 C -0.17051(17) -0.32450(17) -0.28194(16) 0.0308(5) Uani 1 1 d . . .
H92 H -0.2208 -0.3595 -0.3301 0.037 Uiso 1 1 calc R A .
C93 C -0.13862(19) -0.36905(19) -0.22001(17) 0.0366(6) Uani 1 1 d . A .
H93 H -0.1672 -0.4349 -0.2258 0.044 Uiso 1 1 calc R . .
C94 C -0.0652(2) -0.31772(19) -0.14992(16) 0.0374(6) Uani 1 1 d . . .
H94 H -0.0452 -0.3482 -0.1074 0.045 Uiso 1 1 calc R A .
C95 C -0.02089(19) -0.22224(19) -0.14139(14) 0.0329(5) Uani 1 1 d . A .
H95 H 0.0308 -0.1882 -0.0937 0.040 Uiso 1 1 calc R . .
C96 C -0.05203(16) -0.17599(17) -0.20269(13) 0.0265(4) Uani 1 1 d . . .
H96 H -0.0221 -0.1104 -0.1969 0.032 Uiso 1 1 calc R A .
O100 O -0.6675(3) 0.0478(2) -0.35755(18) 0.0415(6) Uani 0.5296(18) 1 d PD A 1
C101 C -0.6865(5) 0.0307(4) -0.4426(3) 0.0434(9) Uani 0.5296(18) 1 d PD A 1
H10A H -0.6202 0.0486 -0.4582 0.052 Uiso 0.5296(18) 1 calc PR A 1
H10B H -0.7358 0.0697 -0.4631 0.052 Uiso 0.5296(18) 1 calc PR A 1
C102 C -0.7328(5) -0.0749(4) -0.4779(3) 0.0541(11) Uani 0.5296(18) 1 d PD A 1
H10C H -0.7463 -0.0885 -0.5369 0.081 Uiso 0.5296(18) 1 calc PR A 1
H10D H -0.7987 -0.0918 -0.4625 0.081 Uiso 0.5296(18) 1 calc PR A 1
H10E H -0.6835 -0.1129 -0.4572 0.081 Uiso 0.5296(18) 1 calc PR A 1
C103 C -0.6332(5) 0.1464(4) -0.3195(3) 0.0505(11) Uani 0.5296(18) 1 d PD A 1
H10F H -0.6841 0.1829 -0.3420 0.061 Uiso 0.5296(18) 1 calc PR A 1
H10G H -0.5646 0.1708 -0.3294 0.061 Uiso 0.5296(18) 1 calc PR A 1
C104 C -0.6232(5) 0.1597(4) -0.2303(3) 0.0532(12) Uani 0.5296(18) 1 d PD A 1
H10H H -0.5987 0.2280 -0.2035 0.080 Uiso 0.5296(18) 1 calc PR A 1
H10I H -0.5728 0.1233 -0.2084 0.080 Uiso 0.5296(18) 1 calc PR A 1
H10J H -0.6916 0.1365 -0.2208 0.080 Uiso 0.5296(18) 1 calc PR A 1
O110 O -0.7025(3) 0.0141(3) -0.4155(2) 0.0415(6) Uani 0.4704(18) 1 d PD A 2
C111 C -0.8037(4) -0.0394(4) -0.4560(3) 0.0434(9) Uani 0.4704(18) 1 d PD A 2
H11A H -0.8442 0.0007 -0.4845 0.052 Uiso 0.4704(18) 1 calc PR A 2
H11B H -0.8408 -0.0594 -0.4164 0.052 Uiso 0.4704(18) 1 calc PR A 2
C112 C -0.7957(6) -0.1265(4) -0.5155(4) 0.0541(11) Uani 0.4704(18) 1 d PD A 2
H11C H -0.8661 -0.1636 -0.5437 0.081 Uiso 0.4704(18) 1 calc PR A 2
H11D H -0.7562 -0.1663 -0.4869 0.081 Uiso 0.4704(18) 1 calc PR A 2
H11E H -0.7594 -0.1063 -0.5549 0.081 Uiso 0.4704(18) 1 calc PR A 2
C113 C -0.7057(4) 0.0925(4) -0.3539(4) 0.0505(11) Uani 0.4704(18) 1 d PD A 2
H11F H -0.7362 0.0688 -0.3126 0.061 Uiso 0.4704(18) 1 calc PR A 2
H11G H -0.7501 0.1338 -0.3771 0.061 Uiso 0.4704(18) 1 calc PR A 2
C114 C -0.5960(5) 0.1494(5) -0.3159(5) 0.0532(12) Uani 0.4704(18) 1 d PD A 2
H11H H -0.5975 0.2036 -0.2728 0.080 Uiso 0.4704(18) 1 calc PR A 2
H11I H -0.5666 0.1735 -0.3569 0.080 Uiso 0.4704(18) 1 calc PR A 2
H11J H -0.5525 0.1081 -0.2931 0.080 Uiso 0.4704(18) 1 calc PR A 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
N8 Fe1 N8 180.00(5) . 2_664 ?
N8 Fe1 S1 94.44(5) . 2_664 ?
N8 Fe1 S1 85.56(5) 2_664 2_664 ?
N8 Fe1 S1 85.56(5) . . ?
N8 Fe1 S1 94.44(5) 2_664 . ?
S1 Fe1 S1 179.999(1) 2_664 . ?
C2 S1 Fe1 101.09(6) . . ?
C3 C2 C7 120.33(16) . . ?
C3 C2 S1 125.90(13) . . ?
C7 C2 S1 113.77(13) . . ?
C4 C3 C2 117.35(16) . . ?
C4 C3 C15 119.35(16) . . ?
C2 C3 C15 123.28(16) . . ?
C5 C4 C3 123.40(17) . . ?
C6 C5 C4 118.00(16) . . ?
C6 C5 C19 120.45(16) . . ?
C4 C5 C19 121.45(16) . . ?
C5 C6 C7 121.01(16) . . ?
C6 C7 N8 123.01(16) . . ?
C6 C7 C2 119.89(16) . . ?
N8 C7 C2 117.10(15) . . ?
C7 N8 C9 115.87(14) . . ?
C7 N8 Fe1 122.25(12) . . ?
C9 N8 Fe1 121.84(12) . . ?
C10 C9 C14 115.66(16) . . ?
C10 C9 N8 121.81(17) . . ?
C14 C9 N8 122.52(17) . . ?
F10 C10 C11 117.64(18) . . ?
F10 C10 C9 119.78(17) . . ?
C11 C10 C9 122.57(18) . . ?
F11 C11 C12 120.00(18) . . ?
F11 C11 C10 120.2(2) . . ?
C12 C11 C10 119.74(19) . . ?
F12 C12 C13 119.93(19) . . ?
F12 C12 C11 120.5(2) . . ?
C13 C12 C11 119.56(18) . . ?
F13 C13 C12 119.82(18) . . ?
F13 C13 C14 120.40(19) . . ?
C12 C13 C14 119.78(18) . . ?
F14 C14 C13 118.13(17) . . ?
F14 C14 C9 119.19(16) . . ?
C13 C14 C9 122.68(18) . . ?
C16 C15 C18 106.63(16) . . ?
C16 C15 C17 106.91(17) . . ?
C18 C15 C17 110.19(17) . . ?
C16 C15 C3 112.45(16) . . ?
C18 C15 C3 110.90(16) . . ?
C17 C15 C3 109.63(16) . . ?
C20 C19 C5 111.68(17) . . ?
C20 C19 C22 108.62(19) . . ?
C5 C19 C22 111.56(16) . . ?
C20 C19 C21 108.73(17) . . ?
C5 C19 C21 107.64(17) . . ?
C22 C19 C21 108.52(19) . . ?
N38 Fe2 N38 180.0 . 2 ?
N38 Fe2 S31 85.72(5) . . ?
N38 Fe2 S31 94.28(5) 2 . ?
N38 Fe2 S31 94.28(5) . 2 ?
N38 Fe2 S31 85.72(5) 2 2 ?
S31 Fe2 S31 180.0 . 2 ?
C32 S31 Fe2 100.49(6) . . ?
C33 C32 C37 120.35(17) . . ?
C33 C32 S31 125.45(14) . . ?
C37 C32 S31 114.18(13) . . ?
C34 C33 C32 117.28(16) . . ?
C34 C33 C45 120.09(16) . . ?
C32 C33 C45 122.63(16) . . ?
C35 C34 C33 123.36(17) . . ?
C36 C35 C34 118.36(17) . . ?
C36 C35 C49 119.40(16) . . ?
C34 C35 C49 122.23(16) . . ?
C35 C36 C37 120.64(17) . . ?
C36 C37 N38 123.41(16) . . ?
C36 C37 C32 119.98(16) . . ?
N38 C37 C32 116.60(16) . . ?
C37 N38 C39 116.85(15) . . ?
C37 N38 Fe2 121.73(12) . . ?
C39 N38 Fe2 121.38(12) . . ?
C40 C39 C44 115.58(18) . . ?
C40 C39 N38 121.68(19) . . ?
C44 C39 N38 122.61(19) . . ?
F40 C40 C41 117.8(2) . . ?
F40 C40 C39 119.3(2) . . ?
C41 C40 C39 122.8(2) . . ?
F41 C41 C42 119.3(2) . . ?
F41 C41 C40 121.0(2) . . ?
C42 C41 C40 119.7(2) . . ?
F42 C42 C43 120.1(2) . . ?
F42 C42 C41 120.4(2) . . ?
C43 C42 C41 119.43(19) . . ?
F43 C43 C42 119.69(19) . . ?
F43 C43 C44 120.1(2) . . ?
C42 C43 C44 120.2(2) . . ?
F44 C44 C39 119.28(17) . . ?
F44 C44 C43 118.44(19) . . ?
C39 C44 C43 122.3(2) . . ?
C48 C45 C47 110.81(17) . . ?
C48 C45 C46 106.55(16) . . ?
C47 C45 C46 106.46(16) . . ?
C48 C45 C33 110.88(16) . . ?
C47 C45 C33 109.83(15) . . ?
C46 C45 C33 112.18(16) . . ?
C51 C49 C50 108.34(17) . . ?
C51 C49 C52 107.69(17) . . ?
C50 C49 C52 109.37(17) . . ?
C51 C49 C35 112.24(16) . . ?
C50 C49 C35 109.40(16) . . ?
C52 C49 C35 109.75(15) . . ?
C81 P60 C71 108.10(19) . . ?
C81 P60 C91 108.2(3) . . ?
C71 P60 C91 107.64(10) . . ?
C81 P60 C61 111.6(2) . . ?
C71 P60 C61 111.35(11) . . ?
C91 P60 C61 109.83(11) . . ?
C81 P60 C81X 10.0(5) . . ?
C71 P60 C81X 111.6(2) . . ?
C91 P60 C81X 114.6(3) . . ?
C61 P60 C81X 101.8(3) . . ?
C66 C61 C62 119.9(2) . . ?
C66 C61 P60 118.9(2) . . ?
C62 C61 P60 121.23(17) . . ?
C61 C62 C63 119.9(2) . . ?
C64 C63 C62 119.7(3) . . ?
C65 C64 C63 120.8(2) . . ?
C64 C65 C66 120.3(3) . . ?
C61 C66 C65 119.4(3) . . ?
C76 C71 C72 119.6(2) . . ?
C76 C71 P60 120.91(18) . . ?
C72 C71 P60 119.46(16) . . ?
C73 C72 C71 120.2(2) . . ?
C72 C73 C74 119.9(2) . . ?
C75 C74 C73 120.0(2) . . ?
C74 C75 C76 120.9(2) . . ?
C75 C76 C71 119.3(2) . . ?
C86 C81 C82 120.3(4) . . ?
C86 C81 P60 124.4(4) . . ?
C82 C81 P60 115.3(4) . . ?
C83 C82 C81 119.3(7) . . ?
C84 C83 C82 120.0(4) . . ?
C83 C84 C85 120.7(4) . . ?
C84 C85 C86 120.1(3) . . ?
C81 C86 C85 119.4(4) . . ?
C86X C81X C82X 119.7(4) . . ?
C86X C81X P60 117.9(4) . . ?
C82X C81X P60 122.4(4) . . ?
C83X C82X C81X 119.7(7) . . ?
C84X C83X C82X 120.4(5) . . ?
C83X C84X C85X 119.8(4) . . ?
C84X C85X C86X 120.6(4) . . ?
C81X C86X C85X 119.6(4) . . ?
C96 C91 C92 120.5(2) . . ?
C96 C91 P60 121.26(16) . . ?
C92 C91 P60 118.15(17) . . ?
C93 C92 C91 119.2(2) . . ?
C94 C93 C92 120.2(2) . . ?
C95 C94 C93 120.6(2) . . ?
C94 C95 C96 120.1(2) . . ?
C91 C96 C95 119.3(2) . . ?
C103 O100 C101 112.1(4) . . ?
O100 C101 C102 108.1(4) . . ?
O100 C103 C104 109.1(4) . . ?
C111 O110 C113 111.6(4) . . ?
O110 C111 C112 109.5(4) . . ?
O110 C113 C114 109.0(4) . . ?
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
Fe1 N8 1.8960(15) . ?
Fe1 N8 1.8960(15) 2_664 ?
Fe1 S1 2.2043(5) 2_664 ?
Fe1 S1 2.2044(5) . ?
S1 C2 1.7736(18) . ?
C2 C3 1.411(2) . ?
C2 C7 1.414(2) . ?
C3 C4 1.402(2) . ?
C3 C15 1.547(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.392(3) . ?
C5 C19 1.535(3) . ?
C6 C7 1.399(2) . ?
C7 N8 1.407(2) . ?
N8 C9 1.411(2) . ?
C9 C10 1.391(3) . ?
C9 C14 1.395(3) . ?
F10 C10 1.342(2) . ?
C10 C11 1.385(3) . ?
F11 C11 1.341(3) . ?
C11 C12 1.380(3) . ?
F12 C12 1.342(2) . ?
C12 C13 1.375(3) . ?
F13 C13 1.344(2) . ?
C13 C14 1.383(3) . ?
F14 C14 1.343(2) . ?
C15 C16 1.537(3) . ?
C15 C18 1.539(3) . ?
C15 C17 1.541(3) . ?
C19 C20 1.529(3) . ?
C19 C22 1.536(3) . ?
C19 C21 1.542(3) . ?
Fe2 N38 1.8958(16) . ?
Fe2 N38 1.8958(16) 2 ?
Fe2 S31 2.2004(4) . ?
Fe2 S31 2.2004(4) 2 ?
S31 C32 1.7677(19) . ?
C32 C33 1.414(2) . ?
C32 C37 1.420(2) . ?
C33 C34 1.402(3) . ?
C33 C45 1.544(2) . ?
C34 C35 1.398(3) . ?
C35 C36 1.397(3) . ?
C35 C49 1.537(3) . ?
C36 C37 1.398(3) . ?
C37 N38 1.402(2) . ?
N38 C39 1.416(2) . ?
C39 C40 1.387(3) . ?
C39 C44 1.387(3) . ?
C40 F40 1.347(3) . ?
C40 C41 1.382(3) . ?
C41 F41 1.340(3) . ?
C41 C42 1.372(4) . ?
C42 F42 1.343(2) . ?
C42 C43 1.365(3) . ?
C43 F43 1.340(3) . ?
C43 C44 1.388(3) . ?
C44 F44 1.335(3) . ?
C45 C48 1.539(3) . ?
C45 C47 1.540(3) . ?
C45 C46 1.541(3) . ?
C49 C51 1.533(3) . ?
C49 C50 1.535(3) . ?
C49 C52 1.536(3) . ?
P60 C81 1.786(5) . ?
P60 C71 1.792(2) . ?
P60 C91 1.794(2) . ?
P60 C61 1.802(2) . ?
P60 C81X 1.832(5) . ?
C61 C66 1.387(3) . ?
C61 C62 1.388(3) . ?
C62 C63 1.393(3) . ?
C63 C64 1.375(4) . ?
C64 C65 1.366(6) . ?
C65 C66 1.397(4) . ?
C71 C76 1.394(3) . ?
C71 C72 1.401(3) . ?
C72 C73 1.380(3) . ?
C73 C74 1.392(4) . ?
C74 C75 1.374(4) . ?
C75 C76 1.390(4) . ?
C81 C86 1.383(4) . ?
C81 C82 1.405(6) . ?
C82 C83 1.392(6) . ?
C83 C84 1.374(5) . ?
C84 C85 1.383(5) . ?
C85 C86 1.394(5) . ?
C81X C86X 1.383(5) . ?
C81X C82X 1.406(6) . ?
C82X C83X 1.391(6) . ?
C83X C84X 1.375(5) . ?
C84X C85X 1.385(5) . ?
C85X C86X 1.397(5) . ?
C91 C96 1.393(3) . ?
C91 C92 1.406(3) . ?
C92 C93 1.391(3) . ?
C93 C94 1.386(4) . ?
C94 C95 1.386(4) . ?
C95 C96 1.397(3) . ?
O100 C103 1.412(5) . ?
O100 C101 1.414(4) . ?
C101 C102 1.512(6) . ?
C103 C104 1.502(6) . ?
O110 C111 1.408(5) . ?
O110 C113 1.414(5) . ?
C111 C112 1.502(5) . ?
C113 C114 1.505(6) . ?
