#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309558.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_4309558
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            'C108 H86 Cl8 Fe2 N10 O6 P4 S8'
_chemical_formula_weight         2395.53
_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                108.809(1)
_cell_angle_beta                 106.494(1)
_cell_angle_gamma                100.559(1)
_cell_formula_units_Z            1
_cell_length_a                   10.6561(5)
_cell_length_b                   16.9552(7)
_cell_length_c                   17.4344(8)
_cell_measurement_reflns_used    3673
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.22
_cell_volume                     2724.9(2)
_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       'phi and 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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36569
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         12473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0502
_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)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                9253
_reflns_number_total             12473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050108lsi20050124_032159.cif
_cod_data_source_block           ic9570
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4309558
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 0.00830(4) 0.96906(3) 0.39839(3) 0.01935(12) Uani 1 1 d . . .
S1 S -0.14093(7) 0.92225(5) 0.45861(5) 0.02040(16) Uani 1 1 d . . .
S2 S -0.10640(8) 1.06773(5) 0.38339(5) 0.02339(17) Uani 1 1 d . . .
S3 S 0.14069(8) 1.03290(5) 0.33842(5) 0.02392(17) Uani 1 1 d . . .
S4 S -0.13404(8) 0.87301(5) 0.26386(5) 0.02437(18) Uani 1 1 d . . .
Cl1 Cl -0.43756(8) 0.83666(5) 0.45334(5) 0.03259(19) Uani 1 1 d . . .
Cl2 Cl -0.35051(9) 1.14696(6) 0.33761(6) 0.0378(2) Uani 1 1 d . . .
Cl3 Cl 0.25883(10) 1.07504(6) 0.20314(6) 0.0426(2) Uani 1 1 d . . .
Cl4 Cl -0.28135(12) 0.76790(8) 0.05717(7) 0.0384(3) Uani 0.75 1 d P A 1
Cl4' Cl 0.1362(4) 0.9605(3) 0.0100(3) 0.0492(10) Uani 0.25 1 d P B 2
N1 N 0.0965(3) 0.89975(16) 0.40707(16) 0.0232(5) Uani 1 1 d . . .
O1 O 0.1582(2) 0.85077(15) 0.40970(16) 0.0358(6) Uani 1 1 d . . .
O2 O -0.2746(2) 0.87430(15) 0.23930(15) 0.0337(5) Uani 1 1 d . . .
O3 O -0.1160(3) 0.78664(14) 0.25099(15) 0.0371(6) Uani 1 1 d . . .
C1 C -0.2831(3) 0.95846(19) 0.42002(18) 0.0213(6) Uani 1 1 d . . .
C2 C -0.4104(3) 0.9225(2) 0.42047(19) 0.0252(7) Uani 1 1 d . . .
C3 C -0.5196(3) 0.9544(2) 0.3950(2) 0.0297(7) Uani 1 1 d . . .
H3A H -0.6067 0.9290 0.3950 0.036 Uiso 1 1 calc R . .
C4 C -0.4998(3) 1.0235(2) 0.3696(2) 0.0306(7) Uani 1 1 d . . .
H4A H -0.5729 1.0467 0.3531 0.037 Uiso 1 1 calc R . .
C5 C -0.3726(3) 1.0588(2) 0.3684(2) 0.0261(7) Uani 1 1 d . . .
C6 C -0.2633(3) 1.02641(19) 0.39123(19) 0.0224(6) Uani 1 1 d . . .
C7 C 0.0540(3) 0.97382(19) 0.22593(19) 0.0233(6) Uani 1 1 d . . .
C8 C 0.1060(3) 0.9929(2) 0.1662(2) 0.0306(7) Uani 1 1 d . B .
C9 C 0.0411(4) 0.9463(2) 0.0773(2) 0.0375(8) Uani 1 1 d . . .
H9A H 0.0803 0.9603 0.0389 0.045 Uiso 0.25 1 calc PR B 2
C10 C -0.0800(4) 0.8799(2) 0.0439(2) 0.0394(9) Uani 1 1 d . A .
H10A H -0.1263 0.8490 -0.0173 0.047 Uiso 1 1 calc R . .
C11 C -0.1335(3) 0.8585(2) 0.1010(2) 0.0306(7) Uani 1 1 d . . .
H11A H -0.2155 0.8115 0.0786 0.037 Uiso 0.75 1 calc PR A 1
C12 C -0.0685(3) 0.9052(2) 0.1904(2) 0.0252(7) Uani 1 1 d . A .
P1 P -1.02105(8) 0.37671(5) 0.13348(5) 0.02108(17) Uani 1 1 d . . .
P2 P -0.72759(8) 0.47966(5) 0.22195(5) 0.02233(18) Uani 1 1 d . . .
N2 N -0.8724(3) 0.42719(17) 0.14560(16) 0.0280(6) Uani 1 1 d . . .
C13 C -1.1002(3) 0.2933(2) 0.0245(2) 0.0289(7) Uani 1 1 d . . .
C14 C -1.2189(4) 0.2271(2) 0.0009(3) 0.0429(9) Uani 1 1 d . . .
H14A H -1.2549 0.2215 0.0435 0.051 Uiso 1 1 calc R . .
C15 C -1.2852(4) 0.1690(3) -0.0858(3) 0.0571(12) Uani 1 1 d . . .
H15A H -1.3665 0.1232 -0.1026 0.069 Uiso 1 1 calc R . .
C16 C -1.2330(5) 0.1778(3) -0.1473(3) 0.0617(13) Uani 1 1 d . . .
H16A H -1.2792 0.1381 -0.2065 0.074 Uiso 1 1 calc R . .
C17 C -1.1155(5) 0.2429(3) -0.1243(2) 0.0522(11) Uani 1 1 d . . .
H17A H -1.0806 0.2484 -0.1675 0.063 Uiso 1 1 calc R . .
C18 C -1.0477(4) 0.3008(2) -0.0383(2) 0.0363(8) Uani 1 1 d . . .
H18A H -0.9654 0.3456 -0.0221 0.044 Uiso 1 1 calc R . .
C19 C -1.1278(3) 0.4474(2) 0.1406(2) 0.0274(7) Uani 1 1 d . . .
C20 C -1.0813(4) 0.5303(2) 0.1413(2) 0.0431(9) Uani 1 1 d . . .
H20A H -0.9915 0.5511 0.1423 0.052 Uiso 1 1 calc R . .
C21 C -1.1687(6) 0.5820(3) 0.1405(3) 0.0647(14) Uani 1 1 d . . .
H21A H -1.1384 0.6386 0.1411 0.078 Uiso 1 1 calc R . .
C22 C -1.2981(7) 0.5518(4) 0.1390(3) 0.084(2) Uani 1 1 d . . .
H22A H -1.3565 0.5880 0.1391 0.101 Uiso 1 1 calc R . .
C23 C -1.3450(5) 0.4693(4) 0.1373(3) 0.0691(16) Uani 1 1 d . . .
H23A H -1.4355 0.4486 0.1351 0.083 Uiso 1 1 calc R . .
C24 C -1.2594(4) 0.4175(3) 0.1387(2) 0.0434(9) Uani 1 1 d . . .
H24A H -1.2905 0.3611 0.1384 0.052 Uiso 1 1 calc R . .
C25 C -1.0285(3) 0.3276(2) 0.2100(2) 0.0250(7) Uani 1 1 d . . .
C26 C -1.0405(3) 0.3755(2) 0.2873(2) 0.0299(7) Uani 1 1 d . . .
H26A H -1.0544 0.4311 0.2966 0.036 Uiso 1 1 calc R . .
C27 C -1.0322(3) 0.3425(2) 0.3511(2) 0.0383(9) Uani 1 1 d . . .
H27A H -1.0404 0.3754 0.4041 0.046 Uiso 1 1 calc R . .
C28 C -1.0122(4) 0.2621(3) 0.3375(3) 0.0449(10) Uani 1 1 d . . .
H28A H -1.0071 0.2393 0.3811 0.054 Uiso 1 1 calc R . .
C29 C -0.9995(4) 0.2142(2) 0.2608(3) 0.0463(10) Uani 1 1 d . . .
H29A H -0.9852 0.1588 0.2521 0.056 Uiso 1 1 calc R . .
C30 C -1.0075(4) 0.2463(2) 0.1965(3) 0.0370(8) Uani 1 1 d . . .
H30A H -0.9986 0.2133 0.1438 0.044 Uiso 1 1 calc R . .
C31 C -0.6217(3) 0.40901(19) 0.2295(2) 0.0237(6) Uani 1 1 d . . .
C32 C -0.6678(3) 0.3238(2) 0.1672(2) 0.0319(7) Uani 1 1 d . . .
H32A H -0.7573 0.3021 0.1236 0.038 Uiso 1 1 calc R . .
C33 C -0.5842(4) 0.2702(2) 0.1682(2) 0.0379(8) Uani 1 1 d . . .
H33A H -0.6170 0.2118 0.1260 0.046 Uiso 1 1 calc R . .
C34 C -0.4535(4) 0.3016(2) 0.2306(2) 0.0345(8) Uani 1 1 d . . .
H34A H -0.3959 0.2649 0.2310 0.041 Uiso 1 1 calc R . .
C35 C -0.4063(3) 0.3861(2) 0.2923(2) 0.0323(8) Uani 1 1 d . . .
H35A H -0.3159 0.4078 0.3348 0.039 Uiso 1 1 calc R . .
C36 C -0.4903(3) 0.4397(2) 0.2925(2) 0.0288(7) Uani 1 1 d . . .
H36A H -0.4578 0.4975 0.3358 0.035 Uiso 1 1 calc R . .
C37 C -0.6451(3) 0.56442(19) 0.19556(19) 0.0227(6) Uani 1 1 d . . .
C38 C -0.5315(3) 0.6328(2) 0.2587(2) 0.0264(7) Uani 1 1 d . . .
H38A H -0.4948 0.6342 0.3157 0.032 Uiso 1 1 calc R . .
C39 C -0.4719(3) 0.6990(2) 0.2381(2) 0.0276(7) Uani 1 1 d . . .
H39A H -0.3944 0.7461 0.2811 0.033 Uiso 1 1 calc R . .
C40 C -0.5251(3) 0.6965(2) 0.1552(2) 0.0323(8) Uani 1 1 d . . .
H40A H -0.4848 0.7423 0.1413 0.039 Uiso 1 1 calc R . .
C41 C -0.6364(3) 0.6280(2) 0.0924(2) 0.0379(9) Uani 1 1 d . . .
H41A H -0.6717 0.6262 0.0352 0.045 Uiso 1 1 calc R . .
C42 C -0.6972(3) 0.5617(2) 0.1120(2) 0.0338(8) Uani 1 1 d . . .
H42A H -0.7742 0.5145 0.0685 0.041 Uiso 1 1 calc R . .
C43 C -0.7308(3) 0.53313(19) 0.32853(19) 0.0232(6) Uani 1 1 d . . .
C44 C -0.7533(3) 0.6148(2) 0.3508(2) 0.0293(7) Uani 1 1 d . . .
H44A H -0.7636 0.6425 0.3109 0.035 Uiso 1 1 calc R . .
C45 C -0.7606(4) 0.6550(2) 0.4318(2) 0.0344(8) Uani 1 1 d . . .
H45A H -0.7749 0.7108 0.4477 0.041 Uiso 1 1 calc R . .
C46 C -0.7472(3) 0.6147(2) 0.4894(2) 0.0319(7) Uani 1 1 d . . .
H46A H -0.7521 0.6427 0.5447 0.038 Uiso 1 1 calc R . .
C47 C -0.7267(3) 0.5339(2) 0.4669(2) 0.0323(8) Uani 1 1 d . . .
H47A H -0.7185 0.5059 0.5066 0.039 Uiso 1 1 calc R . .
C48 C -0.7178(3) 0.4935(2) 0.3873(2) 0.0271(7) Uani 1 1 d . . .
H48A H -0.7028 0.4379 0.3724 0.033 Uiso 1 1 calc R . .
N3 N 0.3710(3) 0.3648(2) 0.5296(2) 0.0472(8) Uani 1 1 d . . .
C49 C 0.3748(3) 0.3211(2) 0.4663(2) 0.0326(8) Uani 1 1 d . . .
C50 C 0.3787(4) 0.2636(2) 0.3855(2) 0.0439(9) Uani 1 1 d . . .
H50A H 0.3680 0.2919 0.3441 0.066 Uiso 1 1 calc R . .
H50B H 0.3038 0.2088 0.3608 0.066 Uiso 1 1 calc R . .
H50C H 0.4668 0.2511 0.3970 0.066 Uiso 1 1 calc R . .
N4 N 0.8906(3) 0.5500(2) 0.4076(2) 0.0510(9) Uani 1 1 d . . .
C51 C 0.8824(4) 0.6127(2) 0.4005(2) 0.0371(8) Uani 1 1 d . . .
C52 C 0.8731(4) 0.6947(3) 0.3940(3) 0.0596(12) Uani 1 1 d . . .
H52A H 0.9454 0.7433 0.4443 0.089 Uiso 1 1 calc R . .
H52B H 0.7830 0.7010 0.3929 0.089 Uiso 1 1 calc R . .
H52C H 0.8844 0.6952 0.3403 0.089 Uiso 1 1 calc R . .
N5 N 0.5731(5) 0.1185(3) 0.0858(3) 0.0877(15) Uani 1 1 d . . .
C53 C 0.6152(5) 0.0683(3) 0.1070(3) 0.0598(12) Uani 1 1 d . . .
C54 C 0.6678(5) 0.0043(3) 0.1310(3) 0.0734(15) Uani 1 1 d . . .
H54A H 0.6526 0.0038 0.1837 0.110 Uiso 1 1 calc R . .
H54B H 0.7665 0.0189 0.1423 0.110 Uiso 1 1 calc R . .
H54C H 0.6205 -0.0535 0.0834 0.110 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'
Cl Cl 0.1484 0.1585 '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 Fe1 S4 90.47(9) . . ?
N1 Fe1 S2 177.08(9) . . ?
S4 Fe1 S2 89.51(3) . . ?
N1 Fe1 S3 93.29(9) . . ?
S4 Fe1 S3 89.66(3) . . ?
S2 Fe1 S3 83.78(3) . . ?
N1 Fe1 S1 95.81(9) . . ?
S4 Fe1 S1 91.21(3) . . ?
S2 Fe1 S1 87.12(3) . . ?
S3 Fe1 S1 170.85(3) . . ?
N1 Fe1 S1 95.02(9) . 2_576 ?
S4 Fe1 S1 174.12(3) . 2_576 ?
S2 Fe1 S1 85.11(3) . 2_576 ?
S3 Fe1 S1 92.12(3) . 2_576 ?
S1 Fe1 S1 86.15(3) . 2_576 ?
C1 S1 Fe1 103.34(10) . . ?
C1 S1 Fe1 104.86(10) . 2_576 ?
Fe1 S1 Fe1 93.85(3) . 2_576 ?
C6 S2 Fe1 104.21(10) . . ?
C7 S3 Fe1 103.87(10) . . ?
O2 S4 O3 115.19(14) . . ?
O2 S4 C12 105.97(14) . . ?
O3 S4 C12 104.46(14) . . ?
O2 S4 Fe1 115.73(10) . . ?
O3 S4 Fe1 109.04(10) . . ?
C12 S4 Fe1 105.29(11) . . ?
O1 N1 Fe1 177.1(2) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 S1 121.1(2) . . ?
C6 C1 S1 118.7(2) . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 Cl1 120.7(2) . . ?
C3 C2 Cl1 118.3(2) . . ?
C4 C3 C2 119.3(3) . . ?
C3 C4 C5 119.6(3) . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 Cl2 118.4(2) . . ?
C6 C5 Cl2 119.5(2) . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 S2 121.5(2) . . ?
C1 C6 S2 120.8(2) . . ?
C12 C7 C8 116.4(3) . . ?
C12 C7 S3 122.7(2) . . ?
C8 C7 S3 121.0(2) . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 Cl3 117.6(3) . . ?
C7 C8 Cl3 120.2(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 Cl4' 121.0(3) . . ?
C8 C9 Cl4' 117.4(3) . . ?
C9 C10 C11 119.0(3) . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 Cl4 118.2(3) . . ?
C12 C11 Cl4 121.0(2) . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 S4 120.2(2) . . ?
C7 C12 S4 118.4(2) . . ?
N2 P1 C25 115.28(14) . . ?
N2 P1 C19 111.15(15) . . ?
C25 P1 C19 107.05(14) . . ?
N2 P1 C13 108.07(15) . . ?
C25 P1 C13 109.18(15) . . ?
C19 P1 C13 105.69(15) . . ?
N2 P2 C43 116.07(14) . . ?
N2 P2 C31 110.50(15) . . ?
C43 P2 C31 107.79(14) . . ?
N2 P2 C37 107.48(14) . . ?
C43 P2 C37 106.37(14) . . ?
C31 P2 C37 108.34(14) . . ?
P1 N2 P2 138.42(18) . . ?
C14 C13 C18 119.9(3) . . ?
C14 C13 P1 120.9(3) . . ?
C18 C13 P1 118.9(3) . . ?
C13 C14 C15 119.4(4) . . ?
C16 C15 C14 120.0(4) . . ?
C17 C16 C15 120.9(4) . . ?
C16 C17 C18 119.8(4) . . ?
C17 C18 C13 119.9(4) . . ?
C24 C19 C20 120.2(3) . . ?
C24 C19 P1 120.2(3) . . ?
C20 C19 P1 119.4(3) . . ?
C21 C20 C19 118.9(4) . . ?
C22 C21 C20 120.4(4) . . ?
C21 C22 C23 120.9(4) . . ?
C24 C23 C22 119.5(4) . . ?
C23 C24 C19 120.1(4) . . ?
C26 C25 C30 119.9(3) . . ?
C26 C25 P1 119.2(2) . . ?
C30 C25 P1 120.5(3) . . ?
C27 C26 C25 120.2(3) . . ?
C28 C27 C26 119.8(3) . . ?
C27 C28 C29 120.4(3) . . ?
C28 C29 C30 120.5(3) . . ?
C29 C30 C25 119.2(4) . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 P2 121.3(2) . . ?
C32 C31 P2 119.5(2) . . ?
C33 C32 C31 120.5(3) . . ?
C34 C33 C32 120.1(3) . . ?
C35 C34 C33 120.0(3) . . ?
C34 C35 C36 120.3(3) . . ?
C35 C36 C31 120.2(3) . . ?
C42 C37 C38 120.1(3) . . ?
C42 C37 P2 119.5(2) . . ?
C38 C37 P2 120.4(2) . . ?
C39 C38 C37 119.6(3) . . ?
C40 C39 C38 120.0(3) . . ?
C41 C40 C39 120.1(3) . . ?
C40 C41 C42 120.5(3) . . ?
C41 C42 C37 119.5(3) . . ?
C48 C43 C44 119.3(3) . . ?
C48 C43 P2 121.5(2) . . ?
C44 C43 P2 119.1(2) . . ?
C45 C44 C43 119.3(3) . . ?
C46 C45 C44 120.5(3) . . ?
C47 C46 C45 120.1(3) . . ?
C46 C47 C48 120.2(3) . . ?
C47 C48 C43 120.5(3) . . ?
N3 C49 C50 178.9(4) . . ?
N4 C51 C52 178.5(4) . . ?
N5 C53 C54 178.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.651(2) . ?
Fe1 S4 2.2506(9) . ?
Fe1 S2 2.2829(8) . ?
Fe1 S3 2.2941(8) . ?
Fe1 S1 2.2986(8) . ?
Fe1 S1 2.3856(8) 2_576 ?
S1 C1 1.776(3) . ?
S1 Fe1 2.3856(8) 2_576 ?
S2 C6 1.751(3) . ?
S3 C7 1.752(3) . ?
S4 O2 1.443(2) . ?
S4 O3 1.466(2) . ?
S4 C12 1.801(3) . ?
Cl1 C2 1.734(3) . ?
Cl2 C5 1.744(3) . ?
Cl3 C8 1.733(3) . ?
Cl4 C11 1.761(3) . ?
Cl4' C9 1.797(5) . ?
N1 O1 1.154(3) . ?
C1 C2 1.386(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.381(5) . ?
C4 C5 1.386(4) . ?
C5 C6 1.389(4) . ?
C7 C12 1.400(4) . ?
C7 C8 1.406(4) . ?
C8 C9 1.380(5) . ?
C9 C10 1.375(5) . ?
C10 C11 1.388(5) . ?
C11 C12 1.389(4) . ?
P1 N2 1.576(3) . ?
P1 C25 1.797(3) . ?
P1 C19 1.797(3) . ?
P1 C13 1.800(3) . ?
P2 N2 1.585(3) . ?
P2 C43 1.799(3) . ?
P2 C31 1.800(3) . ?
P2 C37 1.801(3) . ?
C13 C14 1.384(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.390(5) . ?
C15 C16 1.375(6) . ?
C16 C17 1.368(6) . ?
C17 C18 1.382(5) . ?
C19 C24 1.389(5) . ?
C19 C20 1.397(5) . ?
C20 C21 1.391(5) . ?
C21 C22 1.369(7) . ?
C22 C23 1.384(8) . ?
C23 C24 1.379(5) . ?
C25 C26 1.387(4) . ?
C25 C30 1.393(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.374(5) . ?
C28 C29 1.382(6) . ?
C29 C30 1.385(5) . ?
C31 C36 1.388(4) . ?
C31 C32 1.391(4) . ?
C32 C33 1.384(5) . ?
C33 C34 1.379(5) . ?
C34 C35 1.378(5) . ?
C35 C36 1.387(4) . ?
C37 C42 1.385(4) . ?
C37 C38 1.389(4) . ?
C38 C39 1.386(4) . ?
C39 C40 1.378(4) . ?
C40 C41 1.376(5) . ?
C41 C42 1.381(5) . ?
C43 C48 1.385(4) . ?
C43 C44 1.398(4) . ?
C44 C45 1.388(4) . ?
C45 C46 1.375(5) . ?
C46 C47 1.374(5) . ?
C47 C48 1.376(4) . ?
N3 C49 1.129(4) . ?
C49 C50 1.449(5) . ?
N4 C51 1.125(4) . ?
C51 C52 1.450(5) . ?
N5 C53 1.146(5) . ?
C53 C54 1.431(6) . ?
