#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309343.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_4309343
loop_
_publ_author_name
'Fu-Te Tsai'
'Show-Jen Chiou'
'Ming-Che Tsai'
'Ming-Li Tsai'
'Hsiao-Wen Huang'
'Ming-Hsi Chiang'
'Wen-Feng Liaw'
_publ_section_title
;
Dinitrosyl Iron Complexes (DNICs) [L2Fe(NO)2]- (L = Thiolate):
Interconversion among {Fe(NO)2}9 DNICs, {Fe(NO)2}10 DNICs, and [2Fe-2S]
Clusters, and the Critical Role of the Thiolate Ligands in Regulating NO
Release of DNICs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5872
_journal_page_last               5881
_journal_paper_doi               10.1021/ic0505044
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H38 Fe N5 O2 P2 S4'
_chemical_formula_weight         986.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.624(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8264(11)
_cell_length_b                   10.0284(4)
_cell_length_c                   18.2538(7)
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      19.79
_cell_measurement_theta_min      2.35
_cell_volume                     4653.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       'omega 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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44256
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         20422
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0629
_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)+(0.0507P)²+0.0280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                13902
_reflns_number_total             20422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505044si20050405_050731.cif
_cod_data_source_block           ic10468
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4309343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
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 0.26651(3) -0.02722(8) 0.64999(5) 0.0275(2) Uani 1 1 d . . .
S1 S 0.17670(6) -0.00834(15) 0.60010(9) 0.0290(4) Uani 1 1 d . . .
S2 S 0.20475(6) 0.08821(16) 0.45810(9) 0.0313(4) Uani 1 1 d . . .
S3 S 0.30644(6) 0.17514(16) 0.68668(9) 0.0303(4) Uani 1 1 d . . .
S4 S 0.24922(6) 0.14367(15) 0.80750(10) 0.0309(4) Uani 1 1 d . . .
N1 N 0.2927(2) -0.0814(5) 0.5828(3) 0.0313(12) Uani 1 1 d . . .
N2 N 0.27356(18) -0.1278(5) 0.7262(3) 0.0269(11) Uani 1 1 d . . .
N5 N 0.10898(18) 0.0574(5) 0.4618(3) 0.0236(11) Uani 1 1 d . . .
N6 N 0.29966(18) 0.3574(5) 0.7891(3) 0.0260(11) Uani 1 1 d . . .
O1 O 0.31270(18) -0.1353(4) 0.5423(3) 0.0387(11) Uani 1 1 d . . .
O2 O 0.27951(18) -0.2137(5) 0.7719(3) 0.0419(12) Uani 1 1 d . . .
C1 C 0.1575(2) 0.0442(6) 0.5041(4) 0.0279(14) Uani 1 1 d . . .
C2 C 0.1525(2) 0.1252(6) 0.3747(3) 0.0259(13) Uani 1 1 d . . .
C3 C 0.1538(3) 0.1675(6) 0.3026(4) 0.0335(15) Uani 1 1 d . . .
H3A H 0.1863 0.1821 0.2934 0.040 Uiso 1 1 calc R . .
C4 C 0.1060(3) 0.1877(6) 0.2445(4) 0.0331(15) Uani 1 1 d . . .
H4A H 0.1060 0.2162 0.1949 0.040 Uiso 1 1 calc R . .
C5 C 0.0586(3) 0.1671(6) 0.2577(4) 0.0342(15) Uani 1 1 d . . .
H5A H 0.0265 0.1817 0.2172 0.041 Uiso 1 1 calc R . .
C6 C 0.0575(2) 0.1257(6) 0.3286(3) 0.0272(14) Uani 1 1 d . . .
H6A H 0.0248 0.1125 0.3374 0.033 Uiso 1 1 calc R . .
C7 C 0.1047(2) 0.1028(5) 0.3880(3) 0.0240(13) Uani 1 1 d . . .
C8 C 0.2877(2) 0.2375(6) 0.7635(3) 0.0236(13) Uani 1 1 d . . .
C9 C 0.2490(2) 0.2811(6) 0.8662(3) 0.0281(14) Uani 1 1 d . . .
C10 C 0.2242(2) 0.2956(6) 0.9219(3) 0.0316(15) Uani 1 1 d . . .
H10A H 0.2052 0.2241 0.9345 0.038 Uiso 1 1 calc R . .
C11 C 0.2282(2) 0.4169(7) 0.9579(4) 0.0360(16) Uani 1 1 d . . .
H11A H 0.2111 0.4296 0.9956 0.043 Uiso 1 1 calc R . .
C12 C 0.2567(3) 0.5228(7) 0.9407(4) 0.0386(17) Uani 1 1 d . . .
H12A H 0.2595 0.6051 0.9675 0.046 Uiso 1 1 calc R . .
C13 C 0.2811(2) 0.5071(6) 0.8837(4) 0.0331(15) Uani 1 1 d . . .
H13A H 0.2996 0.5789 0.8703 0.040 Uiso 1 1 calc R . .
C14 C 0.2776(2) 0.3849(6) 0.8477(3) 0.0266(13) Uani 1 1 d . . .
Fe2 Fe 0.74151(4) 0.60661(9) 0.68137(6) 0.0360(2) Uani 1 1 d . . .
S5 S 0.79578(6) 0.78842(18) 0.69985(9) 0.0365(4) Uani 1 1 d . . .
S6 S 0.77037(7) 0.74731(17) 0.52596(10) 0.0376(4) Uani 1 1 d . . .
S7 S 0.65628(6) 0.67641(17) 0.62799(10) 0.0381(4) Uani 1 1 d . . .
S8 S 0.68792(6) 0.81354(18) 0.78434(10) 0.0370(4) Uani 1 1 d . . .
N3 N 0.7552(2) 0.5018(6) 0.6190(3) 0.0407(14) Uani 1 1 d . . .
N4 N 0.7529(3) 0.5494(7) 0.7717(4) 0.0613(19) Uani 1 1 d . . .
N7 N 0.8076(2) 0.9663(5) 0.5975(3) 0.0334(13) Uani 1 1 d . . .
N8 N 0.5902(2) 0.7552(5) 0.7040(3) 0.0358(13) Uani 1 1 d . . .
O3 O 0.76853(18) 0.4130(5) 0.5863(3) 0.0494(13) Uani 1 1 d . . .
O4 O 0.7641(3) 0.4939(7) 0.8320(4) 0.102(3) Uani 1 1 d . . .
C15 C 0.7929(2) 0.8472(6) 0.6092(3) 0.0246(13) Uani 1 1 d . . .
C16 C 0.7840(3) 0.8776(7) 0.4722(4) 0.0343(16) Uani 1 1 d . . .
C17 C 0.7780(3) 0.8804(8) 0.3932(4) 0.053(2) Uani 1 1 d . . .
H17A H 0.7652 0.8048 0.3615 0.064 Uiso 1 1 calc R . .
C18 C 0.7909(3) 0.9937(9) 0.3633(5) 0.058(2) Uani 1 1 d . . .
H18A H 0.7870 0.9979 0.3098 0.070 Uiso 1 1 calc R . .
C19 C 0.8096(3) 1.1031(9) 0.4096(5) 0.057(2) Uani 1 1 d . . .
H19A H 0.8191 1.1806 0.3873 0.069 Uiso 1 1 calc R . .
C20 C 0.8150(2) 1.1037(8) 0.4885(5) 0.049(2) Uani 1 1 d . . .
H20A H 0.8263 1.1812 0.5192 0.059 Uiso 1 1 calc R . .
C21 C 0.8029(2) 0.9847(7) 0.5209(4) 0.0339(15) Uani 1 1 d . . .
C22 C 0.6390(2) 0.7473(6) 0.7030(4) 0.0285(14) Uani 1 1 d . . .
C23 C 0.6391(2) 0.8539(6) 0.8244(4) 0.0318(15) Uani 1 1 d . . .
C24 C 0.6445(3) 0.9092(7) 0.8959(4) 0.0409(17) Uani 1 1 d . . .
H24A H 0.6779 0.9361 0.9296 0.049 Uiso 1 1 calc R . .
C25 C 0.5997(3) 0.9237(7) 0.9165(4) 0.0457(19) Uani 1 1 d . . .
H25A H 0.6021 0.9625 0.9650 0.055 Uiso 1 1 calc R . .
C26 C 0.5515(3) 0.8833(7) 0.8683(5) 0.051(2) Uani 1 1 d . . .
H26A H 0.5214 0.8928 0.8845 0.061 Uiso 1 1 calc R . .
C27 C 0.5460(3) 0.8290(7) 0.7966(4) 0.0434(18) Uani 1 1 d . . .
H27A H 0.5124 0.8024 0.7636 0.052 Uiso 1 1 calc R . .
C28 C 0.5903(2) 0.8135(6) 0.7733(4) 0.0329(15) Uani 1 1 d . . .
P1 P 1.05199(5) 0.43040(14) 0.93882(8) 0.0173(3) Uani 1 1 d . . .
P2 P 0.97065(5) 0.27101(14) 0.97477(8) 0.0182(3) Uani 1 1 d . . .
N9 N 1.02530(17) 0.3045(4) 0.9638(3) 0.0207(10) Uani 1 1 d . . .
C29 C 1.1074(2) 0.4773(5) 1.0187(3) 0.0180(12) Uani 1 1 d . . .
C30 C 1.1327(2) 0.3751(6) 1.0685(3) 0.0206(12) Uani 1 1 d . . .
H30A H 1.1178 0.2883 1.0620 0.025 Uiso 1 1 calc R . .
C31 C 1.1796(2) 0.3992(6) 1.1275(3) 0.0265(13) Uani 1 1 d . . .
H31A H 1.1965 0.3289 1.1612 0.032 Uiso 1 1 calc R . .
C32 C 1.2018(2) 0.5260(6) 1.1371(3) 0.0288(14) Uani 1 1 d . . .
H32A H 1.2338 0.5428 1.1774 0.035 Uiso 1 1 calc R . .
C33 C 1.1767(2) 0.6275(6) 1.0875(3) 0.0279(14) Uani 1 1 d . . .
H33A H 1.1919 0.7141 1.0938 0.034 Uiso 1 1 calc R . .
C34 C 1.1297(2) 0.6044(6) 1.0284(3) 0.0259(13) Uani 1 1 d . . .
H34A H 1.1128 0.6750 0.9949 0.031 Uiso 1 1 calc R . .
C35 C 1.0764(2) 0.3822(5) 0.8616(3) 0.0185(12) Uani 1 1 d . . .
C36 C 1.0984(2) 0.4783(6) 0.8263(3) 0.0262(13) Uani 1 1 d . . .
H36A H 1.0989 0.5692 0.8411 0.031 Uiso 1 1 calc R . .
C37 C 1.1197(2) 0.4403(6) 0.7692(3) 0.0291(14) Uani 1 1 d . . .
H37A H 1.1343 0.5055 0.7443 0.035 Uiso 1 1 calc R . .
C38 C 1.1196(2) 0.3083(6) 0.7489(3) 0.0286(14) Uani 1 1 d . . .
H38A H 1.1345 0.2823 0.7104 0.034 Uiso 1 1 calc R . .
C39 C 1.0977(2) 0.2132(6) 0.7843(3) 0.0267(14) Uani 1 1 d . . .
H39A H 1.0974 0.1223 0.7695 0.032 Uiso 1 1 calc R . .
C40 C 1.0761(2) 0.2495(5) 0.8412(3) 0.0202(12) Uani 1 1 d . . .
H40A H 1.0614 0.1840 0.8658 0.024 Uiso 1 1 calc R . .
C41 C 1.0078(2) 0.5705(5) 0.9047(3) 0.0194(12) Uani 1 1 d . . .
C42 C 0.9772(2) 0.5743(6) 0.8268(3) 0.0263(13) Uani 1 1 d . . .
H42A H 0.9840 0.5133 0.7913 0.032 Uiso 1 1 calc R . .
C43 C 0.9372(2) 0.6663(6) 0.8015(4) 0.0303(14) Uani 1 1 d . . .
H43A H 0.9167 0.6695 0.7484 0.036 Uiso 1 1 calc R . .
C44 C 0.9271(2) 0.7527(6) 0.8526(4) 0.0288(14) Uani 1 1 d . . .
H44A H 0.8989 0.8143 0.8350 0.035 Uiso 1 1 calc R . .
C45 C 0.9568(2) 0.7520(6) 0.9287(4) 0.0296(14) Uani 1 1 d . . .
H45A H 0.9495 0.8137 0.9635 0.036 Uiso 1 1 calc R . .
C46 C 0.9975(2) 0.6616(5) 0.9553(3) 0.0200(12) Uani 1 1 d . . .
H46A H 1.0185 0.6619 1.0082 0.024 Uiso 1 1 calc R . .
C47 C 0.9779(2) 0.1207(5) 1.0296(3) 0.0203(12) Uani 1 1 d . . .
C48 C 0.9381(2) 0.0806(6) 1.0585(3) 0.0283(14) Uani 1 1 d . . .
H48A H 0.9059 0.1286 1.0447 0.034 Uiso 1 1 calc R . .
C49 C 0.9450(2) -0.0278(6) 1.1069(4) 0.0343(15) Uani 1 1 d . . .
H49A H 0.9176 -0.0555 1.1259 0.041 Uiso 1 1 calc R . .
C50 C 0.9919(2) -0.0959(6) 1.1274(3) 0.0319(15) Uani 1 1 d . . .
H50A H 0.9974 -0.1682 1.1628 0.038 Uiso 1 1 calc R . .
C51 C 1.0311(2) -0.0606(6) 1.0975(4) 0.0304(14) Uani 1 1 d . . .
H51A H 1.0627 -0.1108 1.1105 0.036 Uiso 1 1 calc R . .
C52 C 1.0243(2) 0.0482(6) 1.0483(3) 0.0251(13) Uani 1 1 d . . .
H52A H 1.0512 0.0729 1.0275 0.030 Uiso 1 1 calc R . .
C53 C 0.9498(2) 0.3929(5) 1.0316(3) 0.0199(12) Uani 1 1 d . . .
C54 C 0.8982(2) 0.4253(6) 1.0221(4) 0.0330(15) Uani 1 1 d . . .
H54A H 0.8707 0.3838 0.9824 0.040 Uiso 1 1 calc R . .
C55 C 0.8862(3) 0.5180(7) 1.0701(4) 0.0453(18) Uani 1 1 d . . .
H55A H 0.8505 0.5404 1.0627 0.054 Uiso 1 1 calc R . .
C56 C 0.9249(3) 0.5769(7) 1.1276(5) 0.048(2) Uani 1 1 d . . .
H56A H 0.9163 0.6418 1.1596 0.057 Uiso 1 1 calc R . .
C57 C 0.9764(3) 0.5430(6) 1.1396(4) 0.0364(16) Uani 1 1 d . . .
H57A H 1.0034 0.5827 1.1809 0.044 Uiso 1 1 calc R . .
C58 C 0.9893(2) 0.4507(5) 1.0917(3) 0.0249(13) Uani 1 1 d . . .
H58A H 1.0251 0.4275 1.1001 0.030 Uiso 1 1 calc R . .
C59 C 0.9196(2) 0.2479(6) 0.8841(3) 0.0229(13) Uani 1 1 d . . .
C60 C 0.8895(2) 0.3534(7) 0.8432(4) 0.0327(15) Uani 1 1 d . . .
H60A H 0.8925 0.4394 0.8659 0.039 Uiso 1 1 calc R . .
C61 C 0.8557(2) 0.3324(7) 0.7698(3) 0.0377(17) Uani 1 1 d . . .
H61A H 0.8353 0.4048 0.7424 0.045 Uiso 1 1 calc R . .
C62 C 0.8507(2) 0.2107(7) 0.7353(4) 0.0365(16) Uani 1 1 d . . .
H62A H 0.8264 0.1984 0.6849 0.044 Uiso 1 1 calc R . .
C63 C 0.8808(3) 0.1052(7) 0.7734(4) 0.0400(17) Uani 1 1 d . . .
H63A H 0.8779 0.0207 0.7489 0.048 Uiso 1 1 calc R . .
P3 P 0.54911(6) 0.27620(15) 0.66530(9) 0.0226(3) Uani 1 1 d . . .
P4 P 0.46280(6) 0.44650(15) 0.56937(8) 0.0209(3) Uani 1 1 d . . .
N10 N 0.52047(18) 0.4024(4) 0.6180(3) 0.0248(11) Uani 1 1 d . . .
C64 C 0.9154(2) 0.1225(6) 0.8477(4) 0.0288(14) Uani 1 1 d . . .
H64A H 0.9362 0.0498 0.8741 0.035 Uiso 1 1 calc R . .
C65 C 0.5816(2) 0.3228(6) 0.7642(3) 0.0241(13) Uani 1 1 d . . .
C66 C 0.5946(3) 0.4561(6) 0.7819(4) 0.0431(18) Uani 1 1 d . . .
H66A H 0.5841 0.5220 0.7425 0.052 Uiso 1 1 calc R . .
C67 C 0.6225(3) 0.4916(7) 0.8556(4) 0.051(2) Uani 1 1 d . . .
H67A H 0.6305 0.5830 0.8674 0.061 Uiso 1 1 calc R . .
C68 C 0.6393(3) 0.3988(6) 0.9130(4) 0.0432(18) Uani 1 1 d . . .
H68A H 0.6591 0.4257 0.9639 0.052 Uiso 1 1 calc R . .
C69 C 0.6274(3) 0.2661(7) 0.8971(4) 0.0385(16) Uani 1 1 d . . .
H69A H 0.6391 0.2012 0.9368 0.046 Uiso 1 1 calc R . .
C70 C 0.5983(2) 0.2277(6) 0.8228(4) 0.0295(14) Uani 1 1 d . . .
H70A H 0.5897 0.1364 0.8117 0.035 Uiso 1 1 calc R . .
C71 C 0.6013(2) 0.2246(6) 0.6302(3) 0.0246(13) Uani 1 1 d . . .
C72 C 0.6161(2) 0.3067(6) 0.5790(3) 0.0271(14) Uani 1 1 d . . .
H72A H 0.5958 0.3831 0.5575 0.033 Uiso 1 1 calc R . .
C73 C 0.6605(2) 0.2758(6) 0.5599(3) 0.0302(14) Uani 1 1 d . . .
H73A H 0.6704 0.3310 0.5245 0.036 Uiso 1 1 calc R . .
C74 C 0.6907(2) 0.1660(6) 0.5914(4) 0.0327(15) Uani 1 1 d . . .
H74A H 0.7220 0.1482 0.5794 0.039 Uiso 1 1 calc R . .
C75 C 0.6757(3) 0.0829(7) 0.6398(4) 0.0382(17) Uani 1 1 d . . .
H75A H 0.6959 0.0054 0.6596 0.046 Uiso 1 1 calc R . .
C76 C 0.6313(3) 0.1111(6) 0.6602(4) 0.0384(16) Uani 1 1 d . . .
H76A H 0.6213 0.0536 0.6945 0.046 Uiso 1 1 calc R . .
C77 C 0.5065(2) 0.1373(6) 0.6640(3) 0.0235(13) Uani 1 1 d . . .
C78 C 0.5002(2) 0.0322(6) 0.6118(4) 0.0317(15) Uani 1 1 d . . .
H78A H 0.5219 0.0277 0.5796 0.038 Uiso 1 1 calc R . .
C79 C 0.4633(3) -0.0647(6) 0.6065(4) 0.0355(16) Uani 1 1 d . . .
H79A H 0.4590 -0.1357 0.5705 0.043 Uiso 1 1 calc R . .
C80 C 0.4320(2) -0.0579(6) 0.6545(4) 0.0375(17) Uani 1 1 d . . .
H80A H 0.4065 -0.1251 0.6516 0.045 Uiso 1 1 calc R . .
C81 C 0.4379(2) 0.0460(6) 0.7061(4) 0.0315(15) Uani 1 1 d . . .
H81A H 0.4166 0.0498 0.7388 0.038 Uiso 1 1 calc R . .
C82 C 0.4742(2) 0.1427(6) 0.7105(3) 0.0283(14) Uani 1 1 d . . .
H82A H 0.4775 0.2148 0.7455 0.034 Uiso 1 1 calc R . .
C83 C 0.4244(2) 0.3160(6) 0.5101(3) 0.0274(14) Uani 1 1 d . . .
C84 C 0.4396(3) 0.2707(6) 0.4481(4) 0.0345(15) Uani 1 1 d . . .
H84A H 0.4683 0.3122 0.4373 0.041 Uiso 1 1 calc R . .
C85 C 0.4138(3) 0.1676(7) 0.4027(4) 0.0454(18) Uani 1 1 d . . .
H85A H 0.4240 0.1386 0.3600 0.054 Uiso 1 1 calc R . .
C86 C 0.3730(3) 0.1065(7) 0.4194(5) 0.049(2) Uani 1 1 d . . .
H86A H 0.3555 0.0335 0.3887 0.058 Uiso 1 1 calc R . .
C87 C 0.3569(3) 0.1492(7) 0.4798(5) 0.050(2) Uani 1 1 d . . .
H87A H 0.3280 0.1075 0.4899 0.060 Uiso 1 1 calc R . .
C88 C 0.3836(2) 0.2553(6) 0.5265(4) 0.0340(15) Uani 1 1 d . . .
H88A H 0.3733 0.2844 0.5691 0.041 Uiso 1 1 calc R . .
C89 C 0.4277(2) 0.5099(6) 0.6307(3) 0.0246(13) Uani 1 1 d . . .
C90 C 0.3758(3) 0.5524(6) 0.5997(4) 0.0377(16) Uani 1 1 d . . .
H90A H 0.3590 0.5528 0.5453 0.045 Uiso 1 1 calc R . .
C91 C 0.3488(3) 0.5941(7) 0.6489(5) 0.0467(19) Uani 1 1 d . . .
H91A H 0.3133 0.6223 0.6280 0.056 Uiso 1 1 calc R . .
C92 C 0.3729(3) 0.5951(7) 0.7275(5) 0.051(2) Uani 1 1 d . . .
H92A H 0.3539 0.6223 0.7609 0.061 Uiso 1 1 calc R . .
C93 C 0.4248(3) 0.5565(8) 0.7577(4) 0.053(2) Uani 1 1 d . . .
H93A H 0.4422 0.5607 0.8119 0.064 Uiso 1 1 calc R . .
C94 C 0.4514(3) 0.5117(7) 0.7091(4) 0.0408(18) Uani 1 1 d . . .
H94A H 0.4867 0.4817 0.7304 0.049 Uiso 1 1 calc R . .
C95 C 0.4686(2) 0.5791(5) 0.5058(3) 0.0200(12) Uani 1 1 d . . .
C96 C 0.4265(2) 0.6165(6) 0.4421(4) 0.0337(15) Uani 1 1 d . . .
H96A H 0.3942 0.5690 0.4296 0.040 Uiso 1 1 calc R . .
C97 C 0.4316(3) 0.7220(6) 0.3971(4) 0.0356(16) Uani 1 1 d . . .
H97A H 0.4026 0.7482 0.3540 0.043 Uiso 1 1 calc R . .
C98 C 0.4780(3) 0.7895(6) 0.4142(4) 0.0342(15) Uani 1 1 d . . .
H98A H 0.4811 0.8620 0.3824 0.041 Uiso 1 1 calc R . .
C99 C 0.5205(2) 0.7539(6) 0.4767(4) 0.0361(16) Uani 1 1 d . . .
H99A H 0.5527 0.8014 0.4885 0.043 Uiso 1 1 calc R . .
C100 C 0.5153(2) 0.6470(6) 0.5226(4) 0.0294(14) Uani 1 1 d . . .
H10B H 0.5443 0.6209 0.5657 0.035 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
N2 Fe1 N1 116.5(2) . . ?
N2 Fe1 S3 111.78(17) . . ?
N1 Fe1 S3 103.47(18) . . ?
N2 Fe1 S1 101.79(17) . . ?
N1 Fe1 S1 111.50(18) . . ?
S3 Fe1 S1 112.10(6) . . ?
C1 S1 Fe1 111.1(2) . . ?
C2 S2 C1 88.3(3) . . ?
C8 S3 Fe1 108.9(2) . . ?
C9 S4 C8 88.6(3) . . ?
O1 N1 Fe1 170.4(5) . . ?
O2 N2 Fe1 169.4(5) . . ?
C1 N5 C7 111.6(5) . . ?
C8 N6 C14 110.0(5) . . ?
N5 C1 S1 123.4(4) . . ?
N5 C1 S2 115.2(4) . . ?
S1 C1 S2 121.5(4) . . ?
C3 C2 C7 120.9(6) . . ?
C3 C2 S2 129.2(5) . . ?
C7 C2 S2 109.8(4) . . ?
C4 C3 C2 117.9(6) . . ?
C5 C4 C3 121.3(6) . . ?
C6 C5 C4 120.6(6) . . ?
C5 C6 C7 119.7(6) . . ?
N5 C7 C2 115.1(5) . . ?
N5 C7 C6 125.4(5) . . ?
C2 C7 C6 119.5(5) . . ?
N6 C8 S3 121.4(4) . . ?
N6 C8 S4 116.3(4) . . ?
S3 C8 S4 122.2(3) . . ?
C10 C9 C14 121.8(6) . . ?
C10 C9 S4 128.8(5) . . ?
C14 C9 S4 109.3(4) . . ?
C11 C10 C9 117.5(6) . . ?
C10 C11 C12 121.9(6) . . ?
C11 C12 C13 119.9(6) . . ?
C14 C13 C12 118.5(6) . . ?
C13 C14 C9 120.4(6) . . ?
C13 C14 N6 123.8(6) . . ?
C9 C14 N6 115.8(5) . . ?
N3 Fe2 N4 116.3(3) . . ?
N3 Fe2 S5 109.45(19) . . ?
N4 Fe2 S5 102.7(3) . . ?
N3 Fe2 S7 108.0(2) . . ?
N4 Fe2 S7 111.5(2) . . ?
S5 Fe2 S7 108.70(7) . . ?
C15 S5 Fe2 107.3(2) . . ?
C16 S6 C15 89.0(3) . . ?
C22 S7 Fe2 105.8(2) . . ?
C23 S8 C22 89.0(3) . . ?
O3 N3 Fe2 168.0(6) . . ?
O4 N4 Fe2 170.7(6) . . ?
C15 N7 C21 110.9(5) . . ?
C22 N8 C28 108.9(5) . . ?
N7 C15 S5 123.1(5) . . ?
N7 C15 S6 115.0(5) . . ?
S5 C15 S6 121.9(4) . . ?
C21 C16 C17 123.0(7) . . ?
C21 C16 S6 108.7(5) . . ?
C17 C16 S6 128.3(6) . . ?
C18 C17 C16 118.2(8) . . ?
C17 C18 C19 120.7(8) . . ?
C18 C19 C20 122.1(7) . . ?
C19 C20 C21 117.7(8) . . ?
N7 C21 C16 116.3(6) . . ?
N7 C21 C20 125.4(7) . . ?
C16 C21 C20 118.2(6) . . ?
N8 C22 S7 123.7(5) . . ?
N8 C22 S8 116.1(5) . . ?
S7 C22 S8 120.2(3) . . ?
C24 C23 C28 122.6(6) . . ?
C24 C23 S8 128.6(5) . . ?
C28 C23 S8 108.7(5) . . ?
C25 C24 C23 117.5(7) . . ?
C26 C25 C24 121.3(7) . . ?
C25 C26 C27 121.2(7) . . ?
C26 C27 C28 119.4(7) . . ?
N8 C28 C27 124.8(6) . . ?
N8 C28 C23 117.2(6) . . ?
C27 C28 C23 118.0(7) . . ?
N9 P1 C29 108.1(2) . . ?
N9 P1 C35 108.7(2) . . ?
C29 P1 C35 107.1(2) . . ?
N9 P1 C41 114.1(2) . . ?
C29 P1 C41 111.1(3) . . ?
C35 P1 C41 107.5(2) . . ?
N9 P2 C47 108.1(3) . . ?
N9 P2 C59 112.1(3) . . ?
C47 P2 C59 108.8(3) . . ?
N9 P2 C53 113.6(3) . . ?
C47 P2 C53 104.4(3) . . ?
C59 P2 C53 109.4(3) . . ?
P2 N9 P1 136.7(3) . . ?
C30 C29 C34 119.3(5) . . ?
C30 C29 P1 116.4(4) . . ?
C34 C29 P1 123.9(4) . . ?
C31 C30 C29 120.6(5) . . ?
C32 C31 C30 120.0(6) . . ?
C33 C32 C31 119.4(6) . . ?
C32 C33 C34 121.0(5) . . ?
C33 C34 C29 119.7(5) . . ?
C40 C35 C36 120.5(5) . . ?
C40 C35 P1 119.9(4) . . ?
C36 C35 P1 119.4(4) . . ?
C35 C36 C37 119.6(5) . . ?
C38 C37 C36 119.9(6) . . ?
C37 C38 C39 120.2(5) . . ?
C38 C39 C40 120.6(5) . . ?
C35 C40 C39 119.1(5) . . ?
C46 C41 C42 118.8(5) . . ?
C46 C41 P1 121.9(4) . . ?
C42 C41 P1 118.5(4) . . ?
C43 C42 C41 120.1(5) . . ?
C44 C43 C42 119.9(6) . . ?
C45 C44 C43 121.1(6) . . ?
C44 C45 C46 120.0(5) . . ?
C45 C46 C41 120.0(5) . . ?
C52 C47 C48 119.5(5) . . ?
C52 C47 P2 120.7(4) . . ?
C48 C47 P2 119.7(4) . . ?
C49 C48 C47 120.5(6) . . ?
C50 C49 C48 119.5(6) . . ?
C49 C50 C51 120.8(6) . . ?
C50 C51 C52 120.0(6) . . ?
C47 C52 C51 119.6(5) . . ?
C54 C53 C58 118.9(5) . . ?
C54 C53 P2 124.8(5) . . ?
C58 C53 P2 116.1(4) . . ?
C53 C54 C55 120.4(6) . . ?
C56 C55 C54 120.6(6) . . ?
C55 C56 C57 120.0(6) . . ?
C56 C57 C58 120.3(7) . . ?
C53 C58 C57 119.7(6) . . ?
C60 C59 C64 118.6(5) . . ?
C60 C59 P2 122.5(5) . . ?
C64 C59 P2 118.2(4) . . ?
C61 C60 C59 119.7(6) . . ?
C62 C61 C60 121.7(6) . . ?
C61 C62 C63 120.0(6) . . ?
C62 C63 C64 119.9(6) . . ?
N10 P3 C71 109.6(3) . . ?
N10 P3 C77 114.5(3) . . ?
C71 P3 C77 109.7(3) . . ?
N10 P3 C65 109.5(3) . . ?
C71 P3 C65 104.5(3) . . ?
C77 P3 C65 108.5(3) . . ?
N10 P4 C89 111.3(3) . . ?
N10 P4 C83 113.9(3) . . ?
C89 P4 C83 108.6(3) . . ?
N10 P4 C95 107.3(2) . . ?
C89 P4 C95 108.1(3) . . ?
C83 P4 C95 107.4(3) . . ?
P4 N10 P3 138.3(3) . . ?
C63 C64 C59 120.0(6) . . ?
C66 C65 C70 118.9(6) . . ?
C66 C65 P3 119.1(4) . . ?
C70 C65 P3 121.7(5) . . ?
C67 C66 C65 119.8(6) . . ?
C66 C67 C68 121.5(6) . . ?
C67 C68 C69 119.9(6) . . ?
C68 C69 C70 119.7(6) . . ?
C69 C70 C65 120.1(6) . . ?
C72 C71 C76 119.4(6) . . ?
C72 C71 P3 119.4(4) . . ?
C76 C71 P3 120.8(4) . . ?
C73 C72 C71 119.4(6) . . ?
C72 C73 C74 121.0(6) . . ?
C75 C74 C73 120.1(6) . . ?
C74 C75 C76 120.4(6) . . ?
C75 C76 C71 119.8(6) . . ?
C78 C77 C82 118.8(5) . . ?
C78 C77 P3 122.2(4) . . ?
C82 C77 P3 118.6(5) . . ?
C79 C78 C77 120.8(6) . . ?
C78 C79 C80 119.2(6) . . ?
C81 C80 C79 120.4(6) . . ?
C82 C81 C80 120.2(6) . . ?
C81 C82 C77 120.6(6) . . ?
C88 C83 C84 119.6(6) . . ?
C88 C83 P4 122.5(5) . . ?
C84 C83 P4 117.7(5) . . ?
C85 C84 C83 121.0(7) . . ?
C84 C85 C86 119.2(7) . . ?
C85 C86 C87 121.1(7) . . ?
C86 C87 C88 119.6(7) . . ?
C83 C88 C87 119.5(7) . . ?
C94 C89 C90 119.4(6) . . ?
C94 C89 P4 119.8(5) . . ?
C90 C89 P4 120.7(5) . . ?
C91 C90 C89 119.3(7) . . ?
C92 C91 C90 120.8(7) . . ?
C91 C92 C93 119.6(7) . . ?
C94 C93 C92 119.8(7) . . ?
C89 C94 C93 121.0(7) . . ?
C100 C95 C96 119.5(5) . . ?
C100 C95 P4 118.8(4) . . ?
C96 C95 P4 121.6(4) . . ?
C97 C96 C95 120.0(6) . . ?
C98 C97 C96 120.3(6) . . ?
C97 C98 C99 120.9(6) . . ?
C98 C99 C100 118.8(6) . . ?
C95 C100 C99 120.4(6) . . ?
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 N2 1.680(5) . ?
Fe1 N1 1.687(6) . ?
Fe1 S3 2.2928(18) . ?
Fe1 S1 2.2953(17) . ?
S1 C1 1.743(6) . ?
S2 C2 1.748(6) . ?
S2 C1 1.785(6) . ?
S3 C8 1.749(6) . ?
S4 C9 1.747(6) . ?
S4 C8 1.768(6) . ?
N1 O1 1.174(6) . ?
N2 O2 1.173(6) . ?
N5 C1 1.291(7) . ?
N5 C7 1.391(7) . ?
N6 C8 1.293(7) . ?
N6 C14 1.404(7) . ?
C2 C3 1.394(8) . ?
C2 C7 1.398(8) . ?
C3 C4 1.393(9) . ?
C4 C5 1.384(9) . ?
C5 C6 1.369(8) . ?
C6 C7 1.399(8) . ?
C9 C10 1.390(8) . ?
C9 C14 1.397(8) . ?
C10 C11 1.371(9) . ?
C11 C12 1.402(9) . ?
C12 C13 1.403(9) . ?
C13 C14 1.379(8) . ?
Fe2 N3 1.674(6) . ?
Fe2 N4 1.679(7) . ?
Fe2 S5 2.290(2) . ?
Fe2 S7 2.2901(19) . ?
S5 C15 1.736(6) . ?
S6 C16 1.742(7) . ?
S6 C15 1.757(6) . ?
S7 C22 1.732(7) . ?
S8 C23 1.739(7) . ?
S8 C22 1.768(6) . ?
N3 O3 1.190(7) . ?
N4 O4 1.184(7) . ?
N7 C15 1.296(8) . ?
N7 C21 1.377(8) . ?
N8 C22 1.317(8) . ?
N8 C28 1.391(8) . ?
C16 C21 1.383(9) . ?
C16 C17 1.398(9) . ?
C17 C18 1.353(11) . ?
C18 C19 1.378(12) . ?
C19 C20 1.401(11) . ?
C20 C21 1.413(9) . ?
C23 C24 1.383(9) . ?
C23 C28 1.403(9) . ?
C24 C25 1.378(10) . ?
C25 C26 1.372(11) . ?
C26 C27 1.381(10) . ?
C27 C28 1.393(9) . ?
P1 N9 1.588(5) . ?
P1 C29 1.781(6) . ?
P1 C35 1.799(5) . ?
P1 C41 1.815(5) . ?
P2 N9 1.578(5) . ?
P2 C47 1.786(5) . ?
P2 C59 1.795(6) . ?
P2 C53 1.803(6) . ?
C29 C30 1.393(7) . ?
C29 C34 1.395(7) . ?
C30 C31 1.391(8) . ?
C31 C32 1.391(8) . ?
C32 C33 1.386(8) . ?
C33 C34 1.393(8) . ?
C35 C40 1.380(7) . ?
C35 C36 1.392(8) . ?
C36 C37 1.393(8) . ?
C37 C38 1.374(8) . ?
C38 C39 1.383(8) . ?
C39 C40 1.391(7) . ?
C41 C46 1.389(7) . ?
C41 C42 1.396(8) . ?
C42 C43 1.379(8) . ?
C43 C44 1.363(8) . ?
C44 C45 1.362(9) . ?
C45 C46 1.383(8) . ?
C47 C52 1.385(8) . ?
C47 C48 1.395(7) . ?
C48 C49 1.375(8) . ?
C49 C50 1.373(9) . ?
C50 C51 1.377(8) . ?
C51 C52 1.388(8) . ?
C53 C54 1.379(8) . ?
C53 C58 1.386(8) . ?
C54 C55 1.384(9) . ?
C55 C56 1.353(10) . ?
C56 C57 1.372(10) . ?
C57 C58 1.391(8) . ?
C59 C60 1.393(8) . ?
C59 C64 1.410(8) . ?
C60 C61 1.373(8) . ?
C61 C62 1.360(9) . ?
C62 C63 1.378(9) . ?
C63 C64 1.388(9) . ?
P3 N10 1.585(5) . ?
P3 C71 1.792(6) . ?
P3 C77 1.798(6) . ?
P3 C65 1.798(6) . ?
P4 N10 1.581(5) . ?
P4 C89 1.793(6) . ?
P4 C83 1.798(6) . ?
P4 C95 1.804(5) . ?
C65 C66 1.393(8) . ?
C65 C70 1.395(8) . ?
C66 C67 1.363(9) . ?
C67 C68 1.366(9) . ?
C68 C69 1.378(9) . ?
C69 C70 1.386(9) . ?
C71 C72 1.395(8) . ?
C71 C76 1.400(8) . ?
C72 C73 1.379(8) . ?
C73 C74 1.380(9) . ?
C74 C75 1.365(9) . ?
C75 C76 1.386(9) . ?
C77 C78 1.394(8) . ?
C77 C82 1.394(8) . ?
C78 C79 1.369(8) . ?
C79 C80 1.394(9) . ?
C80 C81 1.380(9) . ?
C81 C82 1.357(8) . ?
C83 C88 1.366(8) . ?
C83 C84 1.396(9) . ?
C84 C85 1.367(9) . ?
C85 C86 1.372(10) . ?
C86 C87 1.373(11) . ?
C87 C88 1.407(9) . ?
C89 C94 1.368(8) . ?
C89 C90 1.393(9) . ?
C90 C91 1.385(9) . ?
C91 C92 1.373(11) . ?
C92 C93 1.380(11) . ?
C93 C94 1.380(9) . ?
C95 C100 1.372(8) . ?
C95 C96 1.388(8) . ?
C96 C97 1.372(8) . ?
C97 C98 1.363(9) . ?
C98 C99 1.378(9) . ?
C99 C100 1.394(8) . ?
