#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309563.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_4309563
loop_
_publ_author_name
'Chien-Ming Lee'
'Chien-Hong Chen'
'Hao-Wen Chen'
'Jo-Lu Hsu'
'Gene-Hsiang Lee'
'Wen-Feng Liaw'
_publ_section_title
;
Nitrosylated Iron-Thiolate-Sulfinate Complexes with
{Fe(NO)}6/7 Electronic Cores: Relevance to the Transformation between the
Active and Inactive NO-Bound Forms of Iron-Containing Nitrile Hydratases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6670
_journal_page_last               6679
_journal_paper_doi               10.1021/ic050108l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C60 H65 Fe N4 O P2 S4'
_chemical_formula_weight         1104.19
_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                100.5578(4)
_cell_angle_beta                 98.2603(5)
_cell_angle_gamma                90.6909(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8468(1)
_cell_length_b                   13.6419(1)
_cell_length_c                   21.3562(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.52
_cell_volume                     2788.76(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43414
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.0354(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         12684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0996P)²+0.0091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                7928
_reflns_number_total             12684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050108lsi20050124_032324.cif
_cod_data_source_block           ic10007
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309563
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
Fe Fe 0.19673(5) 0.82376(4) 0.30850(3) 0.03265(17) Uani 1 1 d . . .
S1 S 0.30252(10) 0.68849(7) 0.33558(5) 0.0412(3) Uani 1 1 d . . .
S2 S 0.19388(9) 0.87968(7) 0.41642(5) 0.0379(2) Uani 1 1 d . . .
S3 S 0.28766(10) 0.78863(7) 0.21692(5) 0.0418(3) Uani 1 1 d . . .
S4 S 0.20949(10) 0.98784(7) 0.29931(5) 0.0418(3) Uani 1 1 d . . .
O1 O -0.0386(3) 0.7188(2) 0.23726(16) 0.0566(8) Uani 1 1 d . . .
N1 N 0.0375(3) 0.7758(2) 0.27595(16) 0.0373(7) Uani 1 1 d . . .
C1 C 0.2760(4) 0.6896(3) 0.41566(19) 0.0381(9) Uani 1 1 d . . .
C2 C 0.3130(4) 0.6080(3) 0.44516(19) 0.0414(9) Uani 1 1 d . . .
H2A H 0.3510 0.5518 0.4215 0.050 Uiso 1 1 calc R . .
C3 C 0.2947(4) 0.6081(3) 0.50930(19) 0.0398(9) Uani 1 1 d . . .
C4 C 0.2353(4) 0.6888(3) 0.5423(2) 0.0457(10) Uani 1 1 d . . .
H4A H 0.2182 0.6885 0.5849 0.055 Uiso 1 1 calc R . .
C5 C 0.2007(4) 0.7699(3) 0.51406(19) 0.0418(9) Uani 1 1 d . . .
H5A H 0.1602 0.8249 0.5377 0.050 Uiso 1 1 calc R . .
C6 C 0.2240(4) 0.7728(3) 0.45105(19) 0.0368(9) Uani 1 1 d . . .
C7 C 0.3349(5) 0.5198(3) 0.5404(2) 0.0533(11) Uani 1 1 d . . .
H7A H 0.2569 0.4968 0.5584 0.080 Uiso 1 1 calc R . .
H7B H 0.4126 0.5395 0.5749 0.080 Uiso 1 1 calc R . .
H7C H 0.3614 0.4657 0.5080 0.080 Uiso 1 1 calc R . .
C8 C 0.2468(4) 0.8918(3) 0.17955(19) 0.0401(9) Uani 1 1 d . . .
C9 C 0.2450(4) 0.8850(3) 0.1134(2) 0.0484(10) Uani 1 1 d . . .
H9A H 0.2654 0.8237 0.0881 0.058 Uiso 1 1 calc R . .
C10 C 0.2133(4) 0.9675(4) 0.0838(2) 0.0526(12) Uani 1 1 d . . .
C11 C 0.1910(4) 1.0571(4) 0.1217(2) 0.0538(12) Uani 1 1 d . . .
H11A H 0.1735 1.1139 0.1024 0.065 Uiso 1 1 calc R . .
C12 C 0.1936(4) 1.0659(3) 0.1872(2) 0.0490(11) Uani 1 1 d . . .
H12A H 0.1789 1.1287 0.2125 0.059 Uiso 1 1 calc R . .
C13 C 0.2181(3) 0.9813(3) 0.2173(2) 0.0383(9) Uani 1 1 d . . .
C14 C 0.2002(6) 0.9600(4) 0.0135(3) 0.0760(15) Uani 1 1 d . . .
H14A H 0.1542 1.0184 0.0013 0.114 Uiso 1 1 calc R . .
H14B H 0.1461 0.8993 -0.0080 0.114 Uiso 1 1 calc R . .
H14C H 0.2917 0.9573 0.0005 0.114 Uiso 1 1 calc R . .
P1 P 0.88182(9) 0.35525(7) 0.22581(5) 0.0307(2) Uani 1 1 d . . .
P2 P 0.67301(9) 0.19350(7) 0.16907(5) 0.0302(2) Uani 1 1 d . . .
N2 N 0.8189(3) 0.2500(2) 0.18840(15) 0.0342(7) Uani 1 1 d . . .
C15 C 1.0113(3) 0.3931(3) 0.18270(18) 0.0337(8) Uani 1 1 d . . .
C16 C 1.0794(4) 0.4856(3) 0.2030(2) 0.0441(10) Uani 1 1 d . . .
H16A H 1.0561 0.5302 0.2392 0.053 Uiso 1 1 calc R . .
C17 C 1.1811(4) 0.5127(3) 0.1705(2) 0.0517(11) Uani 1 1 d . . .
H17A H 1.2257 0.5768 0.1839 0.062 Uiso 1 1 calc R . .
C18 C 1.2188(4) 0.4479(4) 0.1187(2) 0.0560(12) Uani 1 1 d . . .
H18A H 1.2902 0.4665 0.0972 0.067 Uiso 1 1 calc R . .
C19 C 1.1514(4) 0.3558(4) 0.0987(2) 0.0513(11) Uani 1 1 d . . .
H19A H 1.1755 0.3112 0.0627 0.062 Uiso 1 1 calc R . .
C20 C 1.0476(4) 0.3276(3) 0.13116(19) 0.0424(9) Uani 1 1 d . . .
H20A H 1.0025 0.2637 0.1177 0.051 Uiso 1 1 calc R . .
C21 C 0.9629(3) 0.3455(3) 0.30490(18) 0.0329(8) Uani 1 1 d . . .
C22 C 0.9988(4) 0.2526(3) 0.31822(19) 0.0359(8) Uani 1 1 d . . .
H22A H 0.9760 0.1947 0.2859 0.043 Uiso 1 1 calc R . .
C23 C 1.0672(4) 0.2433(3) 0.3779(2) 0.0427(9) Uani 1 1 d . . .
H23A H 1.0933 0.1796 0.3863 0.051 Uiso 1 1 calc R . .
C24 C 1.0970(4) 0.3271(3) 0.4250(2) 0.0449(10) Uani 1 1 d . . .
H24A H 1.1428 0.3205 0.4662 0.054 Uiso 1 1 calc R . .
C25 C 1.0621(4) 0.4204(3) 0.4137(2) 0.0423(9) Uani 1 1 d . . .
H25A H 1.0826 0.4777 0.4467 0.051 Uiso 1 1 calc R . .
C26 C 0.9964(4) 0.4293(3) 0.3531(2) 0.0397(9) Uani 1 1 d . . .
H26A H 0.9739 0.4935 0.3444 0.048 Uiso 1 1 calc R . .
C27 C 0.7617(3) 0.4531(3) 0.23383(18) 0.0340(8) Uani 1 1 d . . .
C28 C 0.7397(4) 0.5113(3) 0.1869(2) 0.0409(9) Uani 1 1 d . . .
H28A H 0.7950 0.5046 0.1534 0.049 Uiso 1 1 calc R . .
C29 C 0.6349(4) 0.5805(3) 0.1890(2) 0.0451(10) Uani 1 1 d . . .
H29A H 0.6187 0.6204 0.1567 0.054 Uiso 1 1 calc R . .
C30 C 0.5565(4) 0.5904(3) 0.2374(2) 0.0432(10) Uani 1 1 d . . .
H30A H 0.4861 0.6375 0.2386 0.052 Uiso 1 1 calc R . .
C31 C 0.5780(4) 0.5334(3) 0.2841(2) 0.0414(9) Uani 1 1 d . . .
H31A H 0.5226 0.5410 0.3175 0.050 Uiso 1 1 calc R . .
C32 C 0.6805(4) 0.4646(3) 0.28279(19) 0.0358(8) Uani 1 1 d . . .
H32A H 0.6953 0.4252 0.3153 0.043 Uiso 1 1 calc R . .
C33 C 0.6977(3) 0.0637(3) 0.16823(17) 0.0318(8) Uani 1 1 d . . .
C34 C 0.8274(4) 0.0260(3) 0.16218(19) 0.0371(9) Uani 1 1 d . . .
H34A H 0.9001 0.0686 0.1567 0.045 Uiso 1 1 calc R . .
C35 C 0.8499(4) -0.0730(3) 0.1641(2) 0.0409(9) Uani 1 1 d . . .
H35A H 0.9383 -0.0984 0.1602 0.049 Uiso 1 1 calc R . .
C36 C 0.7443(4) -0.1355(3) 0.1717(2) 0.0414(9) Uani 1 1 d . . .
H36A H 0.7605 -0.2038 0.1726 0.050 Uiso 1 1 calc R . .
C37 C 0.6163(4) -0.0998(3) 0.17791(19) 0.0410(9) Uani 1 1 d . . .
H37A H 0.5447 -0.1433 0.1834 0.049 Uiso 1 1 calc R . .
C38 C 0.5908(4) 0.0000(3) 0.17616(18) 0.0361(8) Uani 1 1 d . . .
H38A H 0.5020 0.0247 0.1803 0.043 Uiso 1 1 calc R . .
C39 C 0.5526(3) 0.2324(3) 0.22396(18) 0.0316(8) Uani 1 1 d . . .
C40 C 0.5774(4) 0.2107(3) 0.28582(19) 0.0406(9) Uani 1 1 d . . .
H40A H 0.6534 0.1720 0.2973 0.049 Uiso 1 1 calc R . .
C41 C 0.4917(4) 0.2452(3) 0.3306(2) 0.0501(11) Uani 1 1 d . . .
H41A H 0.5087 0.2301 0.3726 0.060 Uiso 1 1 calc R . .
C42 C 0.3820(4) 0.3014(3) 0.3138(2) 0.0464(10) Uani 1 1 d . . .
H42A H 0.3225 0.3247 0.3442 0.056 Uiso 1 1 calc R . .
C43 C 0.3584(4) 0.3240(3) 0.2531(2) 0.0471(10) Uani 1 1 d . . .
H43A H 0.2837 0.3640 0.2421 0.057 Uiso 1 1 calc R . .
C44 C 0.4425(4) 0.2889(3) 0.2080(2) 0.0398(9) Uani 1 1 d . . .
H44A H 0.4243 0.3038 0.1659 0.048 Uiso 1 1 calc R . .
C45 C 0.5951(4) 0.2129(3) 0.09108(18) 0.0350(8) Uani 1 1 d . . .
C46 C 0.4864(4) 0.1523(3) 0.0553(2) 0.0503(11) Uani 1 1 d . . .
H46A H 0.4543 0.0967 0.0708 0.060 Uiso 1 1 calc R . .
C47 C 0.4250(5) 0.1730(4) -0.0028(2) 0.0640(13) Uani 1 1 d . . .
H47A H 0.3521 0.1305 -0.0277 0.077 Uiso 1 1 calc R . .
C48 C 0.4685(6) 0.2548(4) -0.0247(2) 0.0665(14) Uani 1 1 d . . .
H48A H 0.4234 0.2702 -0.0640 0.080 Uiso 1 1 calc R . .
C49 C 0.5779(6) 0.3147(4) 0.0102(2) 0.0613(13) Uani 1 1 d . . .
H49A H 0.6093 0.3704 -0.0055 0.074 Uiso 1 1 calc R . .
C50 C 0.6409(5) 0.2939(3) 0.0672(2) 0.0490(10) Uani 1 1 d . . .
H50A H 0.7167 0.3350 0.0908 0.059 Uiso 1 1 calc R . .
N3 N 0.2874(3) 0.1252(2) 0.59748(15) 0.0335(7) Uani 1 1 d . . .
C51 C 0.2853(4) 0.1414(3) 0.52882(18) 0.0385(9) Uani 1 1 d . . .
H51A H 0.2928 0.0760 0.5007 0.046 Uiso 1 1 calc R . .
H51B H 0.1954 0.1679 0.5143 0.046 Uiso 1 1 calc R . .
C52 C 0.3980(4) 0.2119(3) 0.5196(2) 0.0492(11) Uani 1 1 d . . .
H52A H 0.3863 0.2203 0.4745 0.074 Uiso 1 1 calc R . .
H52B H 0.4877 0.1841 0.5306 0.074 Uiso 1 1 calc R . .
H52C H 0.3928 0.2768 0.5475 0.074 Uiso 1 1 calc R . .
C53 C 0.2759(4) 0.2228(3) 0.64266(19) 0.0383(9) Uani 1 1 d . . .
H53A H 0.3626 0.2626 0.6471 0.046 Uiso 1 1 calc R . .
H53B H 0.2671 0.2082 0.6857 0.046 Uiso 1 1 calc R . .
C54 C 0.1580(4) 0.2859(3) 0.6230(2) 0.0443(10) Uani 1 1 d . . .
H54A H 0.1534 0.3434 0.6575 0.067 Uiso 1 1 calc R . .
H54B H 0.0718 0.2459 0.6150 0.067 Uiso 1 1 calc R . .
H54C H 0.1723 0.3093 0.5836 0.067 Uiso 1 1 calc R . .
C55 C 0.1663(4) 0.0543(3) 0.59514(19) 0.0379(9) Uani 1 1 d . . .
H55A H 0.0809 0.0878 0.5825 0.046 Uiso 1 1 calc R . .
H55B H 0.1722 -0.0048 0.5611 0.046 Uiso 1 1 calc R . .
C56 C 0.1554(4) 0.0188(3) 0.6573(2) 0.0488(10) Uani 1 1 d . . .
H56A H 0.0711 -0.0227 0.6521 0.073 Uiso 1 1 calc R . .
H56B H 0.1530 0.0765 0.6920 0.073 Uiso 1 1 calc R . .
H56C H 0.2350 -0.0205 0.6683 0.073 Uiso 1 1 calc R . .
C57 C 0.4216(4) 0.0812(3) 0.62253(19) 0.0387(9) Uani 1 1 d . . .
H57A H 0.4984 0.1275 0.6206 0.046 Uiso 1 1 calc R . .
H57B H 0.4213 0.0775 0.6684 0.046 Uiso 1 1 calc R . .
C58 C 0.4488(4) -0.0206(3) 0.5870(2) 0.0445(10) Uani 1 1 d . . .
H58A H 0.5414 -0.0392 0.6030 0.067 Uiso 1 1 calc R . .
H58B H 0.4414 -0.0197 0.5409 0.067 Uiso 1 1 calc R . .
H58C H 0.3812 -0.0693 0.5940 0.067 Uiso 1 1 calc R . .
N4 N 0.8276(6) 0.5280(5) 0.0423(3) 0.114(2) Uani 1 1 d . . .
C59 C 0.9101(7) 0.5932(5) 0.0550(3) 0.0800(17) Uani 1 1 d . . .
C60 C 1.0167(6) 0.6713(4) 0.0692(3) 0.0770(16) Uani 1 1 d . . .
H60A H 0.9795 0.7319 0.0560 0.115 Uiso 1 1 calc R . .
H60B H 1.0928 0.6497 0.0457 0.115 Uiso 1 1 calc R . .
H60C H 1.0500 0.6852 0.1156 0.115 Uiso 1 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'
N N 0.0061 0.0033 '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'
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'
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
N1 Fe S3 95.73(11) . . ?
N1 Fe S1 101.89(11) . . ?
S3 Fe S1 86.37(4) . . ?
N1 Fe S4 108.86(11) . . ?
S3 Fe S4 87.25(4) . . ?
S1 Fe S4 149.06(4) . . ?
N1 Fe S2 107.27(11) . . ?
S3 Fe S2 156.94(4) . . ?
S1 Fe S2 87.33(4) . . ?
S4 Fe S2 86.82(4) . . ?
C1 S1 Fe 104.95(13) . . ?
C6 S2 Fe 104.29(14) . . ?
C8 S3 Fe 103.64(14) . . ?
C13 S4 Fe 103.02(13) . . ?
O1 N1 Fe 151.8(3) . . ?
C6 C1 C2 119.4(4) . . ?
C6 C1 S1 120.4(3) . . ?
C2 C1 S1 120.2(3) . . ?
C1 C2 C3 121.0(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C7 120.9(4) . . ?
C2 C3 C7 120.4(4) . . ?
C3 C4 C5 120.7(4) . . ?
C4 C5 C6 121.3(4) . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 S2 119.1(3) . . ?
C5 C6 S2 122.1(3) . . ?
C13 C8 C9 120.0(4) . . ?
C13 C8 S3 118.9(3) . . ?
C9 C8 S3 121.1(3) . . ?
C8 C9 C10 121.0(4) . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 C14 119.3(4) . . ?
C9 C10 C14 122.0(5) . . ?
C10 C11 C12 121.3(4) . . ?
C11 C12 C13 120.4(4) . . ?
C8 C13 C12 118.4(4) . . ?
C8 C13 S4 120.1(3) . . ?
C12 C13 S4 121.5(3) . . ?
N2 P1 C21 110.11(17) . . ?
N2 P1 C27 115.26(16) . . ?
C21 P1 C27 107.93(17) . . ?
N2 P1 C15 107.85(17) . . ?
C21 P1 C15 107.99(16) . . ?
C27 P1 C15 107.46(16) . . ?
N2 P2 C33 107.84(16) . . ?
N2 P2 C45 110.06(17) . . ?
C33 P2 C45 110.52(17) . . ?
N2 P2 C39 114.51(17) . . ?
C33 P2 C39 106.94(16) . . ?
C45 P2 C39 106.92(17) . . ?
P1 N2 P2 138.3(2) . . ?
C20 C15 C16 120.0(3) . . ?
C20 C15 P1 119.5(3) . . ?
C16 C15 P1 120.5(3) . . ?
C17 C16 C15 119.9(4) . . ?
C16 C17 C18 120.9(4) . . ?
C19 C18 C17 119.2(4) . . ?
C18 C19 C20 120.4(4) . . ?
C15 C20 C19 119.6(4) . . ?
C22 C21 C26 118.6(4) . . ?
C22 C21 P1 119.5(3) . . ?
C26 C21 P1 121.8(3) . . ?
C23 C22 C21 120.9(4) . . ?
C24 C23 C22 119.3(4) . . ?
C23 C24 C25 121.5(4) . . ?
C24 C25 C26 118.8(4) . . ?
C25 C26 C21 120.9(4) . . ?
C28 C27 C32 119.5(3) . . ?
C28 C27 P1 119.2(3) . . ?
C32 C27 P1 121.0(3) . . ?
C27 C28 C29 119.5(4) . . ?
C30 C29 C28 120.0(4) . . ?
C29 C30 C31 120.8(4) . . ?
C30 C31 C32 120.1(4) . . ?
C31 C32 C27 120.1(4) . . ?
C34 C33 C38 119.5(3) . . ?
C34 C33 P2 119.2(3) . . ?
C38 C33 P2 121.2(3) . . ?
C35 C34 C33 120.0(3) . . ?
C34 C35 C36 120.3(3) . . ?
C37 C36 C35 120.6(4) . . ?
C36 C37 C38 120.3(4) . . ?
C37 C38 C33 119.3(3) . . ?
C44 C39 C40 119.3(3) . . ?
C44 C39 P2 121.7(3) . . ?
C40 C39 P2 118.9(3) . . ?
C41 C40 C39 120.3(4) . . ?
C42 C41 C40 119.7(4) . . ?
C43 C42 C41 120.0(4) . . ?
C42 C43 C44 120.6(4) . . ?
C39 C44 C43 120.1(4) . . ?
C46 C45 C50 119.0(4) . . ?
C46 C45 P2 121.8(3) . . ?
C50 C45 P2 119.1(3) . . ?
C47 C46 C45 119.9(4) . . ?
C48 C47 C46 120.4(4) . . ?
C47 C48 C49 120.0(4) . . ?
C50 C49 C48 120.1(4) . . ?
C49 C50 C45 120.6(4) . . ?
C53 N3 C55 111.4(3) . . ?
C53 N3 C51 110.9(3) . . ?
C55 N3 C51 105.7(3) . . ?
C53 N3 C57 106.5(3) . . ?
C55 N3 C57 110.9(3) . . ?
C51 N3 C57 111.5(3) . . ?
C52 C51 N3 115.1(3) . . ?
N3 C53 C54 115.9(3) . . ?
C56 C55 N3 115.3(3) . . ?
C58 C57 N3 115.3(3) . . ?
N4 C59 C60 177.4(8) . . ?
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
Fe N1 1.692(3) . ?
Fe S3 2.2420(11) . ?
Fe S1 2.2559(11) . ?
Fe S4 2.2861(11) . ?
Fe S2 2.2955(11) . ?
S1 C1 1.764(4) . ?
S2 C6 1.761(4) . ?
S3 C8 1.765(4) . ?
S4 C13 1.752(4) . ?
O1 N1 1.193(4) . ?
C1 C6 1.391(5) . ?
C1 C2 1.403(5) . ?
C2 C3 1.407(5) . ?
C3 C4 1.377(6) . ?
C3 C7 1.510(5) . ?
C4 C5 1.378(6) . ?
C5 C6 1.405(5) . ?
C8 C13 1.390(6) . ?
C8 C9 1.395(6) . ?
C9 C10 1.406(6) . ?
C10 C11 1.376(7) . ?
C10 C14 1.472(7) . ?
C11 C12 1.379(7) . ?
C12 C13 1.426(5) . ?
P1 N2 1.581(3) . ?
P1 C21 1.790(4) . ?
P1 C27 1.795(4) . ?
P1 C15 1.799(4) . ?
P2 N2 1.586(3) . ?
P2 C33 1.787(4) . ?
P2 C45 1.798(4) . ?
P2 C39 1.802(3) . ?
C15 C20 1.378(6) . ?
C15 C16 1.387(5) . ?
C16 C17 1.380(6) . ?
C17 C18 1.382(7) . ?
C18 C19 1.380(6) . ?
C19 C20 1.402(5) . ?
C21 C22 1.387(5) . ?
C21 C26 1.392(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.375(6) . ?
C24 C25 1.377(6) . ?
C25 C26 1.387(5) . ?
C27 C28 1.385(5) . ?
C27 C32 1.393(5) . ?
C28 C29 1.407(5) . ?
C29 C30 1.366(6) . ?
C30 C31 1.369(6) . ?
C31 C32 1.386(5) . ?
C33 C34 1.397(5) . ?
C33 C38 1.406(5) . ?
C34 C35 1.378(5) . ?
C35 C36 1.383(5) . ?
C36 C37 1.372(5) . ?
C37 C38 1.394(5) . ?
C39 C44 1.377(5) . ?
C39 C40 1.395(5) . ?
C40 C41 1.387(5) . ?
C41 C42 1.376(6) . ?
C42 C43 1.374(6) . ?
C43 C44 1.384(5) . ?
C45 C46 1.388(5) . ?
C45 C50 1.395(5) . ?
C46 C47 1.378(6) . ?
C47 C48 1.374(6) . ?
C48 C49 1.382(7) . ?
C49 C50 1.364(6) . ?
N3 C53 1.511(5) . ?
N3 C55 1.515(4) . ?
N3 C51 1.520(5) . ?
N3 C57 1.525(4) . ?
C51 C52 1.517(5) . ?
C53 C54 1.511(5) . ?
C55 C56 1.512(5) . ?
C57 C58 1.502(5) . ?
N4 C59 1.164(7) . ?
C59 C60 1.446(8) . ?
