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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/65/4306528.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_4306528
loop_
_publ_author_name
'Michael J. Zdilla'
'Atul K. Verma'
'Sonny C. Lee'
_publ_contact_author_address
;                                                                               
 Department of Chemistry
 University of Waterloo
 200 University Avenue West
 Waterloo, Ontario  N2L 3G1
 CANADA  
;
_publ_contact_author_email       sclee@uwaterloo.ca
_publ_contact_author_fax         519-746-0435
_publ_contact_author_name        'Sonny C. Lee'
_publ_contact_author_phone       '519-885-1211 x37501'
_publ_section_title
;
Reactivity of a Sterically Hindered Fe(II) Thiolate Dimer with Amines and
Hydrazines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11382
_journal_page_last               11390
_journal_paper_doi               10.1021/ic801349y
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'Chemical Synthesis, S.C. Lee Lab'
_chemical_formula_structural     'Fe2(N2H4)6(C24H17S)4, (N2H4), (C4H8O)1.5)'
_chemical_formula_sum            'C96 H92 Fe2 N12 O0 S4'
_chemical_formula_weight         1653.76
_chemical_name_common            'Iron Hydrazine Dimer (4)'
_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                68.624(5)
_cell_angle_beta                 89.564(4)
_cell_angle_gamma                83.087(5)
_cell_formula_units_Z            2
_cell_length_a                   13.5817(14)
_cell_length_b                   18.8132(15)
_cell_length_c                   19.608(2)
_cell_measurement_reflns_used    12032
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.12
_cell_volume                     4628.0(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        'DENZO-SMN, Platon, Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'CIFTAB, Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16131
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
Disordered solvent THF and N2H4 squeezed out, and replaced with dummy
atoms.  Identity of THF on special position is not confirmed to a high
level of certainty.  The disorder-treated model using THF refined to 
better statistics than the disorder-treated model which used N2H4 at 
the special position solvent.
;
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.062
_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     1148
_refine_ls_number_reflns         16131
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0531
_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)+(0.0616P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                10674
_reflns_number_total             16131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801349y_si_002_5.cif
_cod_data_source_block           4
_cod_original_cell_volume        4627.9(8)
_cod_database_code               4306528
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 -0.03112(3) 0.39362(3) 0.49155(2) 0.02754(12) Uani 1 1 d . . .
Fe2 Fe 0.53932(3) 0.39167(2) -0.01537(2) 0.02488(12) Uani 1 1 d . . .
N1 N -0.11231(18) 0.51127(15) 0.46208(16) 0.0263(6) Uani 1 1 d . . .
H1A H -0.144(2) 0.5165(19) 0.5054(19) 0.040(9) Uiso 1 1 d . . .
H1B H -0.154(3) 0.516(2) 0.431(2) 0.060(13) Uiso 1 1 d . . .
N2 N -0.0605(2) 0.57836(17) 0.43019(15) 0.0302(6) Uani 1 1 d . . .
H2A H -0.018(2) 0.5722(17) 0.4029(16) 0.020(9) Uiso 1 1 d . . .
H2B H -0.102(2) 0.616(2) 0.4037(18) 0.035(10) Uiso 1 1 d . . .
N3 N -0.1347(2) 0.37847(18) 0.41386(16) 0.0467(8) Uani 1 1 d . . .
H3A H -0.1038 0.3428 0.3962 0.056 Uiso 0.590(7) 1 calc PR A 1
H3B H -0.1886 0.3584 0.4390 0.056 Uiso 0.590(7) 1 calc PR A 1
H3C H -0.1343 0.3274 0.4262 0.056 Uiso 0.410(7) 1 d PR A 2
H3D H -0.1086 0.3962 0.3693 0.056 Uiso 0.410(7) 1 d PR A 2
N4 N -0.1690(3) 0.4451(3) 0.3542(3) 0.0415(17) Uani 0.590(7) 1 d P A 1
H4A H -0.2107 0.4327 0.3261 0.062 Uiso 0.590(7) 1 d PR A 1
H4B H -0.1171 0.4640 0.3280 0.062 Uiso 0.590(7) 1 d PR A 1
N4* N -0.2287(5) 0.4101(5) 0.4053(4) 0.050(3) Uani 0.410(7) 1 d P A 2
H4*A H -0.2583 0.3975 0.3712 0.075 Uiso 0.410(7) 1 d PR A 2
H4*B H -0.2591 0.3915 0.4480 0.075 Uiso 0.410(7) 1 d PR A 2
N5 N 0.0458(2) 0.27344(19) 0.5288(2) 0.0440(8) Uani 1 1 d . . .
H5A H 0.063(3) 0.252(2) 0.577(2) 0.063(14) Uiso 1 1 d . . .
H5B H 0.091(3) 0.266(3) 0.507(3) 0.082(18) Uiso 1 1 d . . .
N6 N -0.0073(3) 0.2222(2) 0.5098(2) 0.0688(10) Uani 1 1 d . A .
H6A H 0.0276 0.1750 0.5263 0.103 Uiso 1 1 d R . .
H6B H -0.0666 0.2202 0.5308 0.103 Uiso 1 1 d R . .
N7 N 0.41880(18) 0.43443(17) 0.04293(16) 0.0272(6) Uani 1 1 d . . .
H7A H 0.391(3) 0.391(2) 0.075(2) 0.059(12) Uiso 1 1 d . . .
H7B H 0.377(2) 0.463(2) 0.008(2) 0.044(11) Uiso 1 1 d . . .
N8 N 0.4470(2) 0.48496(15) 0.07838(14) 0.0255(6) Uani 1 1 d . . .
H8A H 0.499(2) 0.4634(15) 0.1028(14) 0.009(7) Uiso 1 1 d . . .
H8B H 0.405(2) 0.4836(18) 0.1074(18) 0.030(10) Uiso 1 1 d . . .
N9 N 0.5172(2) 0.27012(17) 0.04789(17) 0.0353(7) Uani 1 1 d . . .
H9A H 0.450(3) 0.265(2) 0.059(2) 0.060(12) Uiso 1 1 d . . .
H9B H 0.548(3) 0.254(2) 0.091(2) 0.077(15) Uiso 1 1 d . . .
N10 N 0.5598(2) 0.21515(18) 0.01798(18) 0.0544(8) Uani 1 1 d . . .
H10A H 0.5485 0.1674 0.0466 0.082 Uiso 1 1 d R . .
H10B H 0.5319 0.2273 -0.0270 0.082 Uiso 1 1 d R . .
N11 N 0.6530(2) 0.36612(19) -0.08720(18) 0.0343(7) Uani 1 1 d . . .
H11A H 0.621(3) 0.375(2) -0.129(2) 0.063(13) Uiso 1 1 d . . .
H11B H 0.678(3) 0.321(2) -0.070(2) 0.052(13) Uiso 1 1 d . . .
N12 N 0.7295(2) 0.41618(18) -0.10498(18) 0.0390(7) Uani 1 1 d . . .
H12A H 0.786(3) 0.392(3) -0.119(2) 0.084(15) Uiso 1 1 d . . .
H12B H 0.750(2) 0.4154(19) -0.0631(19) 0.035(10) Uiso 1 1 d . . .
S1 S 0.08744(5) 0.44270(5) 0.39254(4) 0.03034(19) Uani 1 1 d . . .
S2 S -0.15679(5) 0.35692(5) 0.58706(4) 0.0312(2) Uani 1 1 d . . .
S3 S 0.41199(5) 0.40710(5) -0.11232(4) 0.02786(19) Uani 1 1 d . . .
S4 S 0.67139(5) 0.39042(4) 0.07276(4) 0.02606(18) Uani 1 1 d . . .
C11 C 0.1633(2) 0.36095(18) 0.38948(16) 0.0286(7) Uani 1 1 d . A .
C12 C 0.1346(2) 0.31876(19) 0.34806(17) 0.0313(7) Uani 1 1 d . . .
C13 C 0.1889(2) 0.2495(2) 0.35412(18) 0.0368(8) Uani 1 1 d . A .
H13A H 0.1670 0.2217 0.3265 0.044 Uiso 1 1 calc R . .
C14 C 0.2744(2) 0.2188(2) 0.39897(18) 0.0359(8) Uani 1 1 d . . .
C15 C 0.3051(2) 0.2610(2) 0.43820(17) 0.0335(8) Uani 1 1 d . A .
H15A H 0.3633 0.2415 0.4692 0.040 Uiso 1 1 calc R . .
C16 C 0.2527(2) 0.33146(18) 0.43334(16) 0.0287(7) Uani 1 1 d . . .
C21 C 0.0445(2) 0.3459(2) 0.29717(17) 0.0333(8) Uani 1 1 d . A .
C22 C -0.0252(2) 0.2963(2) 0.3011(2) 0.0445(9) Uani 1 1 d . . .
H22A H -0.0166 0.2457 0.3372 0.053 Uiso 1 1 calc R A .
C23 C -0.1076(2) 0.3201(3) 0.2527(2) 0.0507(10) Uani 1 1 d . A .
H23A H -0.1548 0.2858 0.2557 0.061 Uiso 1 1 calc R . .
C24 C -0.1204(2) 0.3931(3) 0.2007(2) 0.0495(10) Uani 1 1 d . . .
H24A H -0.1771 0.4099 0.1681 0.059 Uiso 1 1 calc R A .
C25 C -0.0508(2) 0.4420(2) 0.19578(19) 0.0447(9) Uani 1 1 d . A .
H25A H -0.0591 0.4922 0.1591 0.054 Uiso 1 1 calc R . .
C26 C 0.0313(2) 0.4188(2) 0.24382(18) 0.0381(8) Uani 1 1 d . . .
H26A H 0.0787 0.4532 0.2400 0.046 Uiso 1 1 calc R A .
C31 C 0.3308(3) 0.1446(2) 0.40334(19) 0.0452(9) Uani 1 1 d . A .
C32 C 0.4336(3) 0.1329(3) 0.4107(2) 0.0664(12) Uani 1 1 d . . .
H32A H 0.4684 0.1730 0.4127 0.080 Uiso 1 1 calc R A .
C33 C 0.4860(4) 0.0635(3) 0.4153(3) 0.0957(18) Uani 1 1 d . A .
H33A H 0.5563 0.0555 0.4213 0.115 Uiso 1 1 calc R . .
C34 C 0.4349(5) 0.0060(4) 0.4109(3) 0.114(2) Uani 1 1 d . . .
H34A H 0.4707 -0.0410 0.4119 0.137 Uiso 1 1 calc R A .
C35 C 0.3361(5) 0.0156(3) 0.4052(3) 0.113(2) Uani 1 1 d . A .
H35A H 0.3017 -0.0252 0.4046 0.136 Uiso 1 1 calc R . .
C36 C 0.2837(3) 0.0854(3) 0.4002(3) 0.0793(15) Uani 1 1 d . . .
H36A H 0.2134 0.0924 0.3945 0.095 Uiso 1 1 calc R A .
C41 C 0.2926(2) 0.37250(19) 0.47781(17) 0.0310(8) Uani 1 1 d . A .
C42 C 0.3161(2) 0.4466(2) 0.44527(18) 0.0328(8) Uani 1 1 d . . .
H42A H 0.3034 0.4732 0.3941 0.039 Uiso 1 1 calc R A .
C43 C 0.3576(2) 0.4827(2) 0.4859(2) 0.0390(8) Uani 1 1 d . A .
H43A H 0.3740 0.5335 0.4626 0.047 Uiso 1 1 calc R . .
C44 C 0.3754(2) 0.4447(2) 0.5601(2) 0.0427(9) Uani 1 1 d . . .
H44A H 0.4041 0.4693 0.5882 0.051 Uiso 1 1 calc R A .
C45 C 0.3515(2) 0.3712(2) 0.5939(2) 0.0464(9) Uani 1 1 d . A .
H45A H 0.3629 0.3453 0.6453 0.056 Uiso 1 1 calc R . .
C46 C 0.3110(2) 0.3352(2) 0.55290(18) 0.0379(8) Uani 1 1 d . . .
H46A H 0.2954 0.2842 0.5763 0.045 Uiso 1 1 calc R A .
C51 C -0.1455(2) 0.25832(18) 0.64065(16) 0.0275(7) Uani 1 1 d . A .
C52 C -0.2050(2) 0.20934(18) 0.62440(17) 0.0306(7) Uani 1 1 d . . .
C53 C -0.1937(2) 0.13124(19) 0.66607(18) 0.0372(8) Uani 1 1 d . A .
H53A H -0.2340 0.0994 0.6539 0.045 Uiso 1 1 calc R . .
C54 C -0.1253(2) 0.0976(2) 0.72532(19) 0.0384(8) Uani 1 1 d . . .
C55 C -0.0682(2) 0.1459(2) 0.74139(18) 0.0363(8) Uani 1 1 d . A .
H55A H -0.0217 0.1246 0.7818 0.044 Uiso 1 1 calc R . .
C56 C -0.0761(2) 0.22444(19) 0.70089(17) 0.0321(8) Uani 1 1 d . . .
C61 C -0.2770(2) 0.23725(18) 0.55932(17) 0.0299(7) Uani 1 1 d . A .
C62 C -0.3574(2) 0.2933(2) 0.55269(19) 0.0422(9) Uani 1 1 d . . .
H62A H -0.3669 0.3152 0.5893 0.051 Uiso 1 1 calc R A .
C63 C -0.4240(2) 0.3172(2) 0.4924(2) 0.0504(10) Uani 1 1 d . A .
H63A H -0.4787 0.3554 0.4880 0.061 Uiso 1 1 calc R . .
C64 C -0.4103(3) 0.2858(2) 0.4396(2) 0.0531(10) Uani 1 1 d . . .
H64A H -0.4555 0.3021 0.3985 0.064 Uiso 1 1 calc R A .
C65 C -0.3316(3) 0.2308(2) 0.4461(2) 0.0546(10) Uani 1 1 d . A .
H65A H -0.3219 0.2092 0.4093 0.066 Uiso 1 1 calc R . .
C66 C -0.2658(3) 0.2064(2) 0.5062(2) 0.0459(9) Uani 1 1 d . . .
H66A H -0.2120 0.1676 0.5104 0.055 Uiso 1 1 calc R A .
C71 C -0.1117(2) 0.0134(2) 0.7673(2) 0.0450(9) Uani 1 1 d . A .
C72 C -0.1126(4) -0.0370(3) 0.7317(3) 0.0784(14) Uani 1 1 d . . .
H72A H -0.1255 -0.0179 0.6802 0.094 Uiso 1 1 calc R A .
C73 C -0.0945(4) -0.1168(3) 0.7707(3) 0.0979(19) Uani 1 1 d . A .
H73A H -0.0947 -0.1510 0.7450 0.118 Uiso 1 1 calc R . .
C74 C -0.0770(3) -0.1455(3) 0.8434(3) 0.0757(15) Uani 1 1 d . . .
H74A H -0.0668 -0.1996 0.8696 0.091 Uiso 1 1 calc R A .
C75 C -0.0742(3) -0.0964(3) 0.8785(3) 0.0802(16) Uani 1 1 d . A .
H75A H -0.0598 -0.1161 0.9299 0.096 Uiso 1 1 calc R . .
C76 C -0.0918(3) -0.0181(2) 0.8416(2) 0.0669(13) Uani 1 1 d . . .
H76A H -0.0902 0.0151 0.8682 0.080 Uiso 1 1 calc R A .
C81 C -0.0042(2) 0.2688(2) 0.72022(17) 0.0372(8) Uani 1 1 d . A .
C82 C 0.0978(2) 0.2422(2) 0.7257(2) 0.0488(10) Uani 1 1 d . . .
H82A H 0.1196 0.1967 0.7165 0.059 Uiso 1 1 calc R A .
C83 C 0.1668(3) 0.2809(3) 0.7443(2) 0.0648(13) Uani 1 1 d . A .
H83A H 0.2355 0.2624 0.7469 0.078 Uiso 1 1 calc R . .
C84 C 0.1371(3) 0.3456(3) 0.7588(2) 0.0661(13) Uani 1 1 d . . .
H84A H 0.1850 0.3717 0.7718 0.079 Uiso 1 1 calc R A .
C85 C 0.0362(3) 0.3735(2) 0.75462(19) 0.0536(10) Uani 1 1 d . A .
H85A H 0.0151 0.4186 0.7646 0.064 Uiso 1 1 calc R . .
C86 C -0.0330(3) 0.3342(2) 0.73554(17) 0.0441(9) Uani 1 1 d . . .
H86A H -0.1016 0.3528 0.7330 0.053 Uiso 1 1 calc R A .
C91 C 0.36549(19) 0.32024(17) -0.09988(16) 0.0258(7) Uani 1 1 d . . .
C92 C 0.4063(2) 0.27091(19) -0.13526(16) 0.0289(7) Uani 1 1 d . . .
C93 C 0.3674(2) 0.20289(19) -0.12496(18) 0.0345(8) Uani 1 1 d . . .
H93A H 0.3967 0.1703 -0.1489 0.041 Uiso 1 1 calc R . .
C94 C 0.2873(2) 0.18056(19) -0.08110(19) 0.0346(8) Uani 1 1 d . . .
C95 C 0.2495(2) 0.22801(19) -0.04442(18) 0.0332(8) Uani 1 1 d . . .
H95A H 0.1960 0.2134 -0.0129 0.040 Uiso 1 1 calc R . .
C96 C 0.2869(2) 0.29594(18) -0.05197(17) 0.0278(7) Uani 1 1 d . . .
C101 C 0.4934(2) 0.2887(2) -0.18252(19) 0.0375(8) Uani 1 1 d . . .
C102 C 0.5788(2) 0.2346(2) -0.1669(2) 0.0507(10) Uani 1 1 d . . .
H10C H 0.5805 0.1862 -0.1278 0.061 Uiso 1 1 calc R . .
C103 C 0.6625(3) 0.2534(3) -0.2105(3) 0.0640(13) Uani 1 1 d . . .
H10D H 0.7206 0.2171 -0.2005 0.077 Uiso 1 1 calc R . .
C104 C 0.6608(3) 0.3227(3) -0.2664(3) 0.0662(13) Uani 1 1 d . . .
H10E H 0.7182 0.3352 -0.2942 0.079 Uiso 1 1 calc R . .
C105 C 0.5759(3) 0.3748(3) -0.2828(2) 0.0596(12) Uani 1 1 d . . .
H10F H 0.5742 0.4227 -0.3225 0.071 Uiso 1 1 calc R . .
C106 C 0.4926(2) 0.3572(2) -0.24118(19) 0.0418(9) Uani 1 1 d . . .
H10G H 0.4341 0.3931 -0.2534 0.050 Uiso 1 1 calc R . .
C111 C 0.2418(2) 0.1110(2) -0.0747(2) 0.0428(9) Uani 1 1 d . . .
C112 C 0.1386(3) 0.1128(2) -0.0729(2) 0.0527(10) Uani 1 1 d . . .
H11C H 0.0983 0.1592 -0.0769 0.063 Uiso 1 1 calc R . .
C113 C 0.0945(3) 0.0479(2) -0.0654(2) 0.0622(12) Uani 1 1 d . . .
H11D H 0.0243 0.0498 -0.0640 0.075 Uiso 1 1 calc R . .
C114 C 0.1525(3) -0.0194(3) -0.0600(3) 0.0863(17) Uani 1 1 d . . .
H11E H 0.1224 -0.0641 -0.0548 0.104 Uiso 1 1 calc R . .
C115 C 0.2528(4) -0.0218(3) -0.0622(4) 0.104(2) Uani 1 1 d . . .
H11F H 0.2927 -0.0684 -0.0579 0.125 Uiso 1 1 calc R . .
C116 C 0.2970(3) 0.0431(3) -0.0706(3) 0.0751(14) Uani 1 1 d . . .
H11G H 0.3671 0.0408 -0.0737 0.090 Uiso 1 1 calc R . .
C121 C 0.2426(2) 0.34017(18) -0.00722(17) 0.0295(7) Uani 1 1 d . . .
C122 C 0.2039(2) 0.41765(19) -0.03854(19) 0.0335(8) Uani 1 1 d . . .
H12C H 0.2071 0.4439 -0.0899 0.040 Uiso 1 1 calc R . .
C123 C 0.1611(2) 0.4566(2) 0.0036(2) 0.0459(9) Uani 1 1 d . . .
H12D H 0.1357 0.5095 -0.0186 0.055 Uiso 1 1 calc R . .
C124 C 0.1552(3) 0.4196(3) 0.0772(2) 0.0545(11) Uani 1 1 d . . .
H12E H 0.1259 0.4469 0.1061 0.065 Uiso 1 1 calc R . .
C125 C 0.1913(3) 0.3432(3) 0.1100(2) 0.0514(10) Uani 1 1 d . . .
H12F H 0.1866 0.3177 0.1614 0.062 Uiso 1 1 calc R . .
C126 C 0.2350(2) 0.3028(2) 0.06778(18) 0.0404(8) Uani 1 1 d . . .
H12G H 0.2595 0.2498 0.0904 0.049 Uiso 1 1 calc R . .
C131 C 0.6979(2) 0.29570(17) 0.13658(16) 0.0257(7) Uani 1 1 d . . .
C132 C 0.7716(2) 0.24206(18) 0.12326(17) 0.0297(7) Uani 1 1 d . . .
C133 C 0.7870(2) 0.16711(19) 0.17103(18) 0.0371(8) Uani 1 1 d . . .
H13B H 0.8363 0.1325 0.1607 0.044 Uiso 1 1 calc R . .
C134 C 0.7334(2) 0.1398(2) 0.23403(19) 0.0423(9) Uani 1 1 d . B .
C135 C 0.6623(2) 0.19249(19) 0.24839(17) 0.0342(8) Uani 1 1 d . . .
H13C H 0.6249 0.1756 0.2913 0.041 Uiso 1 1 calc R . .
C136 C 0.6452(2) 0.26915(18) 0.20117(16) 0.0274(7) Uani 1 1 d . . .
C141 C 0.8350(2) 0.26398(18) 0.05812(16) 0.0273(7) Uani 1 1 d . . .
C142 C 0.9041(2) 0.31499(19) 0.04953(18) 0.0342(8) Uani 1 1 d . . .
H14A H 0.9068 0.3404 0.0833 0.041 Uiso 1 1 calc R . .
C143 C 0.9689(2) 0.3295(2) -0.0071(2) 0.0442(9) Uani 1 1 d . . .
H14B H 1.0163 0.3641 -0.0117 0.053 Uiso 1 1 calc R . .
C144 C 0.9647(2) 0.2935(2) -0.0575(2) 0.0472(10) Uani 1 1 d . . .
H14C H 1.0093 0.3031 -0.0966 0.057 Uiso 1 1 calc R . .
C145 C 0.8951(3) 0.2438(2) -0.05004(19) 0.0471(10) Uani 1 1 d . . .
H14D H 0.8912 0.2197 -0.0847 0.057 Uiso 1 1 calc R . .
C146 C 0.8305(2) 0.2286(2) 0.00767(18) 0.0374(8) Uani 1 1 d . . .
H14E H 0.7832 0.1938 0.0124 0.045 Uiso 1 1 calc R . .
C151 C 0.7485(3) 0.0581(2) 0.2839(2) 0.0617(12) Uani 1 1 d D . .
C152 C 0.6856(6) 0.0204(4) 0.3271(4) 0.101(3) Uani 0.598(5) 1 d PDU B 1
H152 H 0.6210 0.0473 0.3244 0.121 Uiso 0.598(5) 1 calc PR B 1
C153 C 0.7002(7) -0.0549(5) 0.3774(5) 0.107(4) Uani 0.598(5) 1 d PDU B 1
H153 H 0.6480 -0.0778 0.4065 0.128 Uiso 0.598(5) 1 calc PR B 1
C154 C 0.7936(7) -0.0951(5) 0.3830(5) 0.103(4) Uani 0.598(5) 1 d PDU B 1
H154 H 0.8075 -0.1462 0.4178 0.123 Uiso 0.598(5) 1 calc PR B 1
C155 C 0.8648(5) -0.0618(4) 0.3392(4) 0.072(2) Uani 0.598(5) 1 d PDU B 1
H155 H 0.9282 -0.0904 0.3418 0.086 Uiso 0.598(5) 1 calc PR B 1
C156 C 0.8471(4) 0.0136(3) 0.2905(3) 0.054(2) Uani 0.598(5) 1 d PDU B 1
H156 H 0.8990 0.0367 0.2612 0.065 Uiso 0.598(5) 1 calc PR B 1
C52* C 0.7393(5) 0.0004(6) 0.2525(7) 0.086(4) Uani 0.402(5) 1 d PDU B 2
H52* H 0.7356 0.0152 0.2007 0.103 Uiso 0.402(5) 1 calc PR B 2
C53* C 0.7355(7) -0.0782(7) 0.2976(8) 0.107(5) Uani 0.402(5) 1 d PDU B 2
H53* H 0.7294 -0.1174 0.2787 0.128 Uiso 0.402(5) 1 calc PR B 2
C54* C 0.7417(8) -0.0914(10) 0.3713(11) 0.115(7) Uani 0.402(5) 1 d PDU B 2
H54* H 0.7390 -0.1432 0.4030 0.138 Uiso 0.402(5) 1 calc PR B 2
C55* C 0.7518(8) -0.0380(8) 0.4074(8) 0.098(5) Uani 0.402(5) 1 d PDU B 2
H55* H 0.7577 -0.0530 0.4592 0.118 Uiso 0.402(5) 1 calc PR B 2
C56* C 0.7520(6) 0.0380(6) 0.3589(6) 0.067(3) Uani 0.402(5) 1 d PDU B 2
H56* H 0.7545 0.0772 0.3784 0.080 Uiso 0.402(5) 1 calc PR B 2
C171 C 0.5670(2) 0.31994(18) 0.22214(16) 0.0295(7) Uani 1 1 d . . .
C172 C 0.4690(2) 0.3019(2) 0.23109(18) 0.0399(8) Uani 1 1 d . . .
H17A H 0.4521 0.2582 0.2226 0.048 Uiso 1 1 calc R . .
C173 C 0.3966(2) 0.3479(2) 0.25225(19) 0.0472(10) Uani 1 1 d . . .
H17B H 0.3304 0.3357 0.2578 0.057 Uiso 1 1 calc R . .
C174 C 0.4207(3) 0.4108(2) 0.26513(19) 0.0497(10) Uani 1 1 d . . .
H17C H 0.3713 0.4422 0.2795 0.060 Uiso 1 1 calc R . .
C175 C 0.5171(3) 0.4283(2) 0.25707(18) 0.0444(9) Uani 1 1 d . . .
H17D H 0.5338 0.4717 0.2664 0.053 Uiso 1 1 calc R . .
C176 C 0.5892(2) 0.38348(19) 0.23566(16) 0.0352(8) Uani 1 1 d . . .
H17E H 0.6551 0.3964 0.2301 0.042 Uiso 1 1 calc R . .
N1S N 0.5129 -0.1714 0.3410 0.050 Uiso 0.00 1 d P . .
H1SA H 0.5329 -0.2205 0.3679 0.050 Uiso 0.00 1 d P . .
H1SB H 0.4505 -0.1666 0.3247 0.050 Uiso 0.00 1 d P . .
N2S N 0.5746 -0.1463 0.2809 0.050 Uiso 0.00 1 d P . .
H2SA H 0.6070 -0.1094 0.2846 0.050 Uiso 0.00 1 d P . .
H2SB H 0.6180 -0.1857 0.2809 0.050 Uiso 0.00 1 d P . .
O1S O 0.5834 -0.1189 -0.1269 0.050 Uiso 0.00 1 d P . .
C1S C 0.5729 -0.0888 -0.1992 0.050 Uiso 0.00 1 d P . .
H1S1 H 0.5083 -0.0958 -0.2147 0.050 Uiso 0.00 1 d P . .
H1S2 H 0.6234 -0.1142 -0.2207 0.050 Uiso 0.00 1 d P . .
C2S C 0.5827 -0.0057 -0.2238 0.050 Uiso 0.00 1 d P . .
H2S1 H 0.6368 0.0069 -0.2570 0.050 Uiso 0.00 1 d P . .
H2S2 H 0.5218 0.0251 -0.2487 0.050 Uiso 0.00 1 d P . .
C3S C 0.6030 0.0078 -0.1564 0.050 Uiso 0.00 1 d P . .
H3S1 H 0.6567 0.0388 -0.1618 0.050 Uiso 0.00 1 d P . .
H3S2 H 0.5444 0.0319 -0.1409 0.050 Uiso 0.00 1 d P . .
C4S C 0.6303 -0.0686 -0.1078 0.050 Uiso 0.00 1 d P . .
H4S1 H 0.7016 -0.0818 -0.1082 0.050 Uiso 0.00 1 d P . .
H4S2 H 0.6135 -0.0729 -0.0584 0.050 Uiso 0.00 1 d P . .
O2S O -0.0744 0.0804 0.4371 0.050 Uiso 0.00 1 d P . .
C6S C -0.0671 0.0265 0.5231 0.050 Uiso 0.00 1 d P . .
C7S C 0.0172 0.0465 0.4536 0.050 Uiso 0.00 1 d P . .
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'
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
N3 Fe1 N1 86.32(11) . . ?
N3 Fe1 N2 172.83(12) . 2_566 ?
N1 Fe1 N2 86.78(11) . 2_566 ?
N3 Fe1 N5 95.02(13) . . ?
N1 Fe1 N5 176.02(13) . . ?
N2 Fe1 N5 91.73(13) 2_566 . ?
N3 Fe1 S2 88.87(8) . . ?
N1 Fe1 S2 84.22(7) . . ?
N2 Fe1 S2 88.48(8) 2_566 . ?
N5 Fe1 S2 92.05(10) . . ?
N3 Fe1 S1 90.95(8) . . ?
N1 Fe1 S1 90.58(7) . . ?
N2 Fe1 S1 91.08(8) 2_566 . ?
N5 Fe1 S1 93.15(10) . . ?
S2 Fe1 S1 174.79(3) . . ?
N11 Fe2 N9 96.35(12) . . ?
N11 Fe2 N8 86.04(12) . 2_665 ?
N9 Fe2 N8 177.01(11) . 2_665 ?
N11 Fe2 N7 171.27(12) . . ?
N9 Fe2 N7 91.35(11) . . ?
N8 Fe2 N7 86.14(11) 2_665 . ?
N11 Fe2 S4 90.53(8) . . ?
N9 Fe2 S4 92.81(8) . . ?
N8 Fe2 S4 88.95(7) 2_665 . ?
N7 Fe2 S4 93.21(7) . . ?
N11 Fe2 S3 87.89(9) . . ?
N9 Fe2 S3 93.45(8) . . ?
N8 Fe2 S3 84.83(7) 2_665 . ?
N7 Fe2 S3 87.54(7) . . ?
S4 Fe2 S3 173.68(3) . . ?
N2 N1 Fe1 120.32(19) . . ?
N1 N2 Fe1 115.7(2) . 2_566 ?
N4* N3 N4 57.6(4) . . ?
N4* N3 Fe1 121.6(4) . . ?
N4 N3 Fe1 115.6(3) . . ?
N6 N5 Fe1 113.7(2) . . ?
N8 N7 Fe2 115.19(18) . . ?
N7 N8 Fe2 121.83(19) . 2_665 ?
N10 N9 Fe2 115.5(2) . . ?
N12 N11 Fe2 114.5(2) . . ?
C11 S1 Fe1 106.15(11) . . ?
C51 S2 Fe1 114.55(10) . . ?
C91 S3 Fe2 111.94(10) . . ?
C131 S4 Fe2 107.97(10) . . ?
C12 C11 C16 117.1(3) . . ?
C12 C11 S1 121.7(2) . . ?
C16 C11 S1 121.0(2) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 C21 117.6(3) . . ?
C11 C12 C21 122.1(3) . . ?
C12 C13 C14 122.9(3) . . ?
C15 C14 C13 117.2(3) . . ?
C15 C14 C31 121.7(3) . . ?
C13 C14 C31 121.0(3) . . ?
C14 C15 C16 121.7(3) . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 C41 117.3(3) . . ?
C11 C16 C41 122.1(3) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 C12 121.0(3) . . ?
C22 C21 C12 120.1(3) . . ?
C21 C22 C23 120.6(4) . . ?
C24 C23 C22 119.9(4) . . ?
C23 C24 C25 119.8(3) . . ?
C24 C25 C26 120.7(4) . . ?
C21 C26 C25 120.3(3) . . ?
C36 C31 C32 117.7(4) . . ?
C36 C31 C14 121.5(3) . . ?
C32 C31 C14 120.8(4) . . ?
C33 C32 C31 120.8(5) . . ?
C34 C33 C32 119.2(5) . . ?
C35 C34 C33 120.9(5) . . ?
C34 C35 C36 119.8(5) . . ?
C31 C36 C35 121.6(4) . . ?
C42 C41 C46 118.3(3) . . ?
C42 C41 C16 121.3(3) . . ?
C46 C41 C16 120.3(3) . . ?
C43 C42 C41 121.1(3) . . ?
C44 C43 C42 119.7(3) . . ?
C45 C44 C43 120.2(3) . . ?
C44 C45 C46 119.8(3) . . ?
C45 C46 C41 120.9(3) . . ?
C52 C51 C56 117.5(3) . . ?
C52 C51 S2 120.8(2) . . ?
C56 C51 S2 121.8(2) . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 C61 117.1(3) . . ?
C51 C52 C61 122.6(3) . . ?
C52 C53 C54 122.6(3) . . ?
C55 C54 C53 116.9(3) . . ?
C55 C54 C71 121.4(3) . . ?
C53 C54 C71 121.6(3) . . ?
C54 C55 C56 122.7(3) . . ?
C55 C56 C51 120.1(3) . . ?
C55 C56 C81 117.2(3) . . ?
C51 C56 C81 122.5(3) . . ?
C66 C61 C62 118.6(3) . . ?
C66 C61 C52 120.1(3) . . ?
C62 C61 C52 121.3(3) . . ?
C61 C62 C63 120.1(3) . . ?
C64 C63 C62 120.0(3) . . ?
C65 C64 C63 119.9(3) . . ?
C64 C65 C66 120.3(4) . . ?
C61 C66 C65 121.1(3) . . ?
C72 C71 C76 116.7(4) . . ?
C72 C71 C54 120.2(4) . . ?
C76 C71 C54 122.9(4) . . ?
C71 C72 C73 120.6(5) . . ?
C74 C73 C72 121.1(5) . . ?
C73 C74 C75 118.6(5) . . ?
C74 C75 C76 121.3(5) . . ?
C71 C76 C75 121.7(5) . . ?
C86 C81 C82 117.6(3) . . ?
C86 C81 C56 123.1(3) . . ?
C82 C81 C56 119.2(3) . . ?
C83 C82 C81 121.2(4) . . ?
C84 C83 C82 120.4(4) . . ?
C83 C84 C85 120.2(4) . . ?
C86 C85 C84 119.1(4) . . ?
C81 C86 C85 121.5(4) . . ?
C92 C91 C96 117.4(3) . . ?
C92 C91 S3 121.5(2) . . ?
C96 C91 S3 121.1(2) . . ?
C93 C92 C91 120.2(3) . . ?
C93 C92 C101 118.3(3) . . ?
C91 C92 C101 121.5(3) . . ?
C94 C93 C92 122.7(3) . . ?
C95 C94 C93 116.8(3) . . ?
C95 C94 C111 120.8(3) . . ?
C93 C94 C111 122.3(3) . . ?
C96 C95 C94 122.6(3) . . ?
C95 C96 C91 120.1(3) . . ?
C95 C96 C121 117.4(3) . . ?
C91 C96 C121 122.5(3) . . ?
C106 C101 C102 118.9(3) . . ?
C106 C101 C92 121.8(3) . . ?
C102 C101 C92 119.3(3) . . ?
C101 C102 C103 118.8(4) . . ?
C104 C103 C102 120.9(4) . . ?
C103 C104 C105 120.0(4) . . ?
C104 C105 C106 119.9(4) . . ?
C101 C106 C105 121.3(4) . . ?
C116 C111 C112 117.4(3) . . ?
C116 C111 C94 122.7(3) . . ?
C112 C111 C94 119.9(3) . . ?
C113 C112 C111 120.9(4) . . ?
C114 C113 C112 119.9(4) . . ?
C115 C114 C113 119.9(4) . . ?
C114 C115 C116 120.4(4) . . ?
C111 C116 C115 121.5(4) . . ?
C126 C121 C122 118.1(3) . . ?
C126 C121 C96 119.6(3) . . ?
C122 C121 C96 122.3(3) . . ?
C123 C122 C121 121.2(3) . . ?
C124 C123 C122 120.1(4) . . ?
C123 C124 C125 120.6(3) . . ?
C124 C125 C126 119.9(4) . . ?
C121 C126 C125 120.1(3) . . ?
C136 C131 C132 117.4(3) . . ?
C136 C131 S4 121.6(2) . . ?
C132 C131 S4 121.0(2) . . ?
C133 C132 C131 120.4(3) . . ?
C133 C132 C141 117.1(3) . . ?
C131 C132 C141 122.5(3) . . ?
C132 C133 C134 122.6(3) . . ?
C133 C134 C135 117.4(3) . . ?
C133 C134 C151 122.0(3) . . ?
C135 C134 C151 120.6(3) . . ?
C136 C135 C134 121.4(3) . . ?
C135 C136 C131 120.7(3) . . ?
C135 C136 C171 116.6(3) . . ?
C131 C136 C171 122.7(3) . . ?
C146 C141 C142 118.8(3) . . ?
C146 C141 C132 119.5(3) . . ?
C142 C141 C132 121.5(3) . . ?
C143 C142 C141 121.2(3) . . ?
C142 C143 C144 119.9(3) . . ?
C145 C144 C143 119.1(3) . . ?
C144 C145 C146 120.9(3) . . ?
C141 C146 C145 120.0(3) . . ?
C152 C151 C56* 55.4(4) . . ?
C152 C151 C52* 80.5(5) . . ?
C56* C151 C52* 120.0(7) . . ?
C152 C151 C156 113.5(5) . . ?
C56* C151 C156 88.5(4) . . ?
C52* C151 C156 72.8(4) . . ?
C152 C151 C134 127.2(4) . . ?
C56* C151 C134 121.1(6) . . ?
C52* C151 C134 117.7(6) . . ?
C156 C151 C134 119.2(4) . . ?
C151 C152 C153 128.0(7) . . ?
C154 C153 C152 117.3(9) . . ?
C155 C154 C153 119.7(8) . . ?
C154 C155 C156 120.9(6) . . ?
C155 C156 C151 120.5(6) . . ?
C53* C52* C151 121.6(11) . . ?
C54* C53* C52* 113.0(14) . . ?
C53* C54* C55* 129.3(15) . . ?
C56* C55* C54* 113.5(13) . . ?
C151 C56* C55* 122.4(11) . . ?
C176 C171 C172 118.4(3) . . ?
C176 C171 C136 121.5(3) . . ?
C172 C171 C136 120.1(3) . . ?
C173 C172 C171 120.3(3) . . ?
C174 C173 C172 120.1(3) . . ?
C173 C174 C175 119.8(3) . . ?
C176 C175 C174 120.6(4) . . ?
C175 C176 C171 120.9(3) . . ?
C1S O1S C4S 105.4 . . ?
O1S C1S C2S 108.6 . . ?
C3S C2S C1S 104.9 . . ?
C4S C3S C2S 100.1 . . ?
O1S C4S C3S 111.3 . . ?
C7S O2S C6S 71.9 . . ?
C7S C6S O2S 120.6 2_556 . ?
C7S C6S C7S 84.7 2_556 . ?
O2S C6S C7S 45.9 . . ?
O2S C7S C6S 138.5 . 2_556 ?
O2S C7S C6S 62.2 . . ?
C6S C7S C6S 95.3 2_556 . ?
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 N3 2.196(3) . ?
Fe1 N1 2.222(3) . ?
Fe1 N2 2.226(3) 2_566 ?
Fe1 N5 2.231(3) . ?
Fe1 S2 2.4879(9) . ?
Fe1 S1 2.4935(9) . ?
Fe2 N11 2.209(3) . ?
Fe2 N9 2.225(3) . ?
Fe2 N8 2.227(3) 2_665 ?
Fe2 N7 2.227(3) . ?
Fe2 S4 2.4922(8) . ?
Fe2 S3 2.4931(8) . ?
N1 N2 1.453(4) . ?
N2 Fe1 2.226(3) 2_566 ?
N3 N4* 1.327(7) . ?
N3 N4 1.398(5) . ?
N5 N6 1.422(5) . ?
N7 N8 1.452(4) . ?
N8 Fe2 2.227(3) 2_665 ?
N9 N10 1.429(4) . ?
N11 N12 1.442(4) . ?
S1 C11 1.765(3) . ?
S2 C51 1.756(3) . ?
S3 C91 1.756(3) . ?
S4 C131 1.760(3) . ?
C11 C12 1.411(4) . ?
C11 C16 1.423(4) . ?
C12 C13 1.383(4) . ?
C12 C21 1.500(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.388(4) . ?
C14 C31 1.483(5) . ?
C15 C16 1.398(4) . ?
C16 C41 1.500(4) . ?
C21 C26 1.380(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.393(5) . ?
C23 C24 1.372(5) . ?
C24 C25 1.376(5) . ?
C25 C26 1.385(4) . ?
C31 C36 1.368(6) . ?
C31 C32 1.388(5) . ?
C32 C33 1.382(6) . ?
C33 C34 1.382(8) . ?
C34 C35 1.332(8) . ?
C35 C36 1.387(6) . ?
C41 C42 1.381(5) . ?
C41 C46 1.390(4) . ?
C42 C43 1.380(4) . ?
C43 C44 1.377(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.379(5) . ?
C51 C52 1.414(4) . ?
C51 C56 1.419(4) . ?
C52 C53 1.387(4) . ?
C52 C61 1.506(4) . ?
C53 C54 1.397(4) . ?
C54 C55 1.382(5) . ?
C54 C71 1.485(5) . ?
C55 C56 1.390(5) . ?
C56 C81 1.493(5) . ?
C61 C66 1.365(5) . ?
C61 C62 1.394(4) . ?
C62 C63 1.396(5) . ?
C63 C64 1.369(5) . ?
C64 C65 1.367(5) . ?
C65 C66 1.385(5) . ?
C71 C72 1.368(6) . ?
C71 C76 1.372(5) . ?
C72 C73 1.406(6) . ?
C73 C74 1.339(7) . ?
C74 C75 1.344(7) . ?
C75 C76 1.375(6) . ?
C81 C86 1.381(5) . ?
C81 C82 1.407(4) . ?
C82 C83 1.380(5) . ?
C83 C84 1.362(6) . ?
C84 C85 1.399(6) . ?
C85 C86 1.395(5) . ?
C91 C92 1.411(4) . ?
C91 C96 1.422(4) . ?
C92 C93 1.390(4) . ?
C92 C101 1.490(4) . ?
C93 C94 1.389(4) . ?
C94 C95 1.389(4) . ?
C94 C111 1.478(5) . ?
C95 C96 1.389(4) . ?
C96 C121 1.492(4) . ?
C101 C106 1.379(5) . ?
C101 C102 1.403(5) . ?
C102 C103 1.418(6) . ?
C103 C104 1.363(6) . ?
C104 C105 1.377(6) . ?
C105 C106 1.390(5) . ?
C111 C116 1.378(5) . ?
C111 C112 1.398(5) . ?
C112 C113 1.383(5) . ?
C113 C114 1.379(5) . ?
C114 C115 1.358(6) . ?
C115 C116 1.380(6) . ?
C121 C126 1.389(4) . ?
C121 C122 1.395(4) . ?
C122 C123 1.375(4) . ?
C123 C124 1.361(5) . ?
C124 C125 1.371(5) . ?
C125 C126 1.399(5) . ?
C131 C136 1.406(4) . ?
C131 C132 1.426(4) . ?
C132 C133 1.371(4) . ?
C132 C141 1.493(4) . ?
C133 C134 1.390(5) . ?
C134 C135 1.401(4) . ?
C134 C151 1.481(5) . ?
C135 C136 1.393(4) . ?
C136 C171 1.499(4) . ?
C141 C146 1.385(4) . ?
C141 C142 1.388(4) . ?
C142 C143 1.381(5) . ?
C143 C144 1.392(5) . ?
C144 C145 1.378(5) . ?
C145 C146 1.394(5) . ?
C151 C152 1.284(8) . ?
C151 C56* 1.379(11) . ?
C151 C52* 1.447(12) . ?
C151 C156 1.471(6) . ?
C152 C153 1.392(11) . ?
C153 C154 1.379(13) . ?
C154 C155 1.345(12) . ?
C155 C156 1.384(8) . ?
C52* C53* 1.427(14) . ?
C53* C54* 1.375(18) . ?
C54* C55* 1.445(19) . ?
C55* C56* 1.399(14) . ?
C171 C176 1.382(4) . ?
C171 C172 1.407(4) . ?
C172 C173 1.391(5) . ?
C173 C174 1.374(5) . ?
C174 C175 1.382(5) . ?
C175 C176 1.379(4) . ?
N1S N2S 1.4094 . ?
O1S C1S 1.3222 . ?
O1S C4S 1.3590 . ?
C1S C2S 1.4801 . ?
C2S C3S 1.4689 . ?
C3S C4S 1.4110 . ?
O2S C7S 1.3122 . ?
O2S C6S 1.6168 . ?
C6S C7S 1.3701 2_556 ?
C6S C7S 1.7366 . ?
C7S C6S 1.3701 2_556 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Fe1 N1 N2 -120.0(2) . . . . ?
N2 Fe1 N1 N2 61.9(3) 2_566 . . . ?
N5 Fe1 N1 N2 130.1(16) . . . . ?
S2 Fe1 N1 N2 150.7(2) . . . . ?
S1 Fe1 N1 N2 -29.1(2) . . . . ?
Fe1 N1 N2 Fe1 -77.9(3) . . . 2_566 ?
N1 Fe1 N3 N4* -35.1(5) . . . . ?
N2 Fe1 N3 N4* -19.2(11) 2_566 . . . ?
N5 Fe1 N3 N4* 141.2(5) . . . . ?
S2 Fe1 N3 N4* 49.2(5) . . . . ?
S1 Fe1 N3 N4* -125.6(5) . . . . ?
N1 Fe1 N3 N4 31.2(3) . . . . ?
N2 Fe1 N3 N4 47.1(10) 2_566 . . . ?
N5 Fe1 N3 N4 -152.6(3) . . . . ?
S2 Fe1 N3 N4 115.5(3) . . . . ?
S1 Fe1 N3 N4 -59.3(3) . . . . ?
N3 Fe1 N5 N6 -15.9(3) . . . . ?
N1 Fe1 N5 N6 93.7(17) . . . . ?
N2 Fe1 N5 N6 161.7(3) 2_566 . . . ?
S2 Fe1 N5 N6 73.1(3) . . . . ?
S1 Fe1 N5 N6 -107.1(3) . . . . ?
N11 Fe2 N7 N8 -83.0(7) . . . . ?
N9 Fe2 N7 N8 125.1(2) . . . . ?
N8 Fe2 N7 N8 -56.5(2) 2_665 . . . ?
S4 Fe2 N7 N8 32.3(2) . . . . ?
S3 Fe2 N7 N8 -141.5(2) . . . . ?
Fe2 N7 N8 Fe2 78.2(2) . . . 2_665 ?
N11 Fe2 N9 N10 -12.6(2) . . . . ?
N8 Fe2 N9 N10 130.5(19) 2_665 . . . ?
N7 Fe2 N9 N10 163.3(2) . . . . ?
S4 Fe2 N9 N10 -103.5(2) . . . . ?
S3 Fe2 N9 N10 75.6(2) . . . . ?
N9 Fe2 N11 N12 -143.9(2) . . . . ?
N8 Fe2 N11 N12 37.9(2) 2_665 . . . ?
N7 Fe2 N11 N12 64.4(8) . . . . ?
S4 Fe2 N11 N12 -51.0(2) . . . . ?
S3 Fe2 N11 N12 122.9(2) . . . . ?
N3 Fe1 S1 C11 -87.34(13) . . . . ?
N1 Fe1 S1 C11 -173.67(12) . . . . ?
N2 Fe1 S1 C11 99.54(13) 2_566 . . . ?
N5 Fe1 S1 C11 7.74(14) . . . . ?
S2 Fe1 S1 C11 -175.3(3) . . . . ?
N3 Fe1 S2 C51 91.66(14) . . . . ?
N1 Fe1 S2 C51 178.08(14) . . . . ?
N2 Fe1 S2 C51 -95.01(14) 2_566 . . . ?
N5 Fe1 S2 C51 -3.33(15) . . . . ?
S1 Fe1 S2 C51 180(56) . . . . ?
N11 Fe2 S3 C91 90.76(14) . . . . ?
N9 Fe2 S3 C91 -5.49(13) . . . . ?
N8 Fe2 S3 C91 176.97(13) 2_665 . . . ?
N7 Fe2 S3 C91 -96.69(13) . . . . ?
S4 Fe2 S3 C91 166.4(3) . . . . ?
N11 Fe2 S4 C131 -89.76(14) . . . . ?
N9 Fe2 S4 C131 6.62(13) . . . . ?
N8 Fe2 S4 C131 -175.80(13) 2_665 . . . ?
N7 Fe2 S4 C131 98.13(13) . . . . ?
S3 Fe2 S4 C131 -165.3(3) . . . . ?
Fe1 S1 C11 C12 85.8(3) . . . . ?
Fe1 S1 C11 C16 -89.3(2) . . . . ?
C16 C11 C12 C13 3.8(4) . . . . ?
S1 C11 C12 C13 -171.6(2) . . . . ?
C16 C11 C12 C21 -177.1(3) . . . . ?
S1 C11 C12 C21 7.5(4) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C21 C12 C13 C14 179.4(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C12 C13 C14 C31 -179.6(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C31 C14 C15 C16 179.2(3) . . . . ?
C14 C15 C16 C11 2.2(5) . . . . ?
C14 C15 C16 C41 -179.7(3) . . . . ?
C12 C11 C16 C15 -4.1(4) . . . . ?
S1 C11 C16 C15 171.2(2) . . . . ?
C12 C11 C16 C41 177.9(3) . . . . ?
S1 C11 C16 C41 -6.7(4) . . . . ?
C13 C12 C21 C26 -127.8(3) . . . . ?
C11 C12 C21 C26 53.1(4) . . . . ?
C13 C12 C21 C22 49.4(4) . . . . ?
C11 C12 C21 C22 -129.7(3) . . . . ?
C26 C21 C22 C23 -0.8(5) . . . . ?
C12 C21 C22 C23 -178.0(3) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
C22 C21 C26 C25 0.7(5) . . . . ?
C12 C21 C26 C25 177.9(3) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C15 C14 C31 C36 144.9(4) . . . . ?
C13 C14 C31 C36 -36.2(5) . . . . ?
C15 C14 C31 C32 -35.2(5) . . . . ?
C13 C14 C31 C32 143.8(4) . . . . ?
C36 C31 C32 C33 -0.4(7) . . . . ?
C14 C31 C32 C33 179.6(4) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C32 C33 C34 C35 -2.6(10) . . . . ?
C33 C34 C35 C36 3.0(10) . . . . ?
C32 C31 C36 C35 0.8(7) . . . . ?
C14 C31 C36 C35 -179.2(5) . . . . ?
C34 C35 C36 C31 -2.1(9) . . . . ?
C15 C16 C41 C42 123.0(3) . . . . ?
C11 C16 C41 C42 -59.0(4) . . . . ?
C15 C16 C41 C46 -54.2(4) . . . . ?
C11 C16 C41 C46 123.8(3) . . . . ?
C46 C41 C42 C43 0.7(4) . . . . ?
C16 C41 C42 C43 -176.6(3) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C44 C45 C46 C41 -0.8(5) . . . . ?
C42 C41 C46 C45 0.0(4) . . . . ?
C16 C41 C46 C45 177.3(3) . . . . ?
Fe1 S2 C51 C52 -97.8(2) . . . . ?
Fe1 S2 C51 C56 81.3(3) . . . . ?
C56 C51 C52 C53 -0.7(4) . . . . ?
S2 C51 C52 C53 178.4(2) . . . . ?
C56 C51 C52 C61 -176.3(3) . . . . ?
S2 C51 C52 C61 2.9(4) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
C61 C52 C53 C54 176.4(3) . . . . ?
C52 C53 C54 C55 0.1(5) . . . . ?
C52 C53 C54 C71 -177.6(3) . . . . ?
C53 C54 C55 C56 -0.8(5) . . . . ?
C71 C54 C55 C56 177.0(3) . . . . ?
C54 C55 C56 C51 0.6(5) . . . . ?
C54 C55 C56 C81 -175.0(3) . . . . ?
C52 C51 C56 C55 0.1(4) . . . . ?
S2 C51 C56 C55 -179.0(2) . . . . ?
C52 C51 C56 C81 175.5(3) . . . . ?
S2 C51 C56 C81 -3.6(4) . . . . ?
C53 C52 C61 C66 -56.6(4) . . . . ?
C51 C52 C61 C66 119.1(4) . . . . ?
C53 C52 C61 C62 121.9(3) . . . . ?
C51 C52 C61 C62 -62.4(4) . . . . ?
C66 C61 C62 C63 -0.5(5) . . . . ?
C52 C61 C62 C63 -179.0(3) . . . . ?
C61 C62 C63 C64 -0.1(6) . . . . ?
C62 C63 C64 C65 0.1(6) . . . . ?
C63 C64 C65 C66 0.4(6) . . . . ?
C62 C61 C66 C65 1.0(5) . . . . ?
C52 C61 C66 C65 179.5(3) . . . . ?
C64 C65 C66 C61 -1.0(6) . . . . ?
C55 C54 C71 C72 -137.6(4) . . . . ?
C53 C54 C71 C72 40.0(5) . . . . ?
C55 C54 C71 C76 38.3(5) . . . . ?
C53 C54 C71 C76 -144.1(4) . . . . ?
C76 C71 C72 C73 0.5(7) . . . . ?
C54 C71 C72 C73 176.6(4) . . . . ?
C71 C72 C73 C74 0.7(8) . . . . ?
C72 C73 C74 C75 -1.9(8) . . . . ?
C73 C74 C75 C76 2.0(8) . . . . ?
C72 C71 C76 C75 -0.4(6) . . . . ?
C54 C71 C76 C75 -176.4(4) . . . . ?
C74 C75 C76 C71 -0.9(7) . . . . ?
C55 C56 C81 C86 -127.1(3) . . . . ?
C51 C56 C81 C86 57.4(5) . . . . ?
C55 C56 C81 C82 50.7(4) . . . . ?
C51 C56 C81 C82 -124.8(3) . . . . ?
C86 C81 C82 C83 -1.3(5) . . . . ?
C56 C81 C82 C83 -179.3(3) . . . . ?
C81 C82 C83 C84 1.0(6) . . . . ?
C82 C83 C84 C85 -0.4(6) . . . . ?
C83 C84 C85 C86 0.1(6) . . . . ?
C82 C81 C86 C85 1.1(5) . . . . ?
C56 C81 C86 C85 178.9(3) . . . . ?
C84 C85 C86 C81 -0.5(5) . . . . ?
Fe2 S3 C91 C92 -93.9(2) . . . . ?
Fe2 S3 C91 C96 84.3(2) . . . . ?
C96 C91 C92 C93 2.4(4) . . . . ?
S3 C91 C92 C93 -179.3(2) . . . . ?
C96 C91 C92 C101 -175.8(3) . . . . ?
S3 C91 C92 C101 2.4(4) . . . . ?
C91 C92 C93 C94 0.8(5) . . . . ?
C101 C92 C93 C94 179.0(3) . . . . ?
C92 C93 C94 C95 -2.9(5) . . . . ?
C92 C93 C94 C111 175.5(3) . . . . ?
C93 C94 C95 C96 1.8(5) . . . . ?
C111 C94 C95 C96 -176.6(3) . . . . ?
C94 C95 C96 C91 1.3(5) . . . . ?
C94 C95 C96 C121 -177.5(3) . . . . ?
C92 C91 C96 C95 -3.4(4) . . . . ?
S3 C91 C96 C95 178.3(2) . . . . ?
C92 C91 C96 C121 175.4(3) . . . . ?
S3 C91 C96 C121 -2.9(4) . . . . ?
C93 C92 C101 C106 126.0(3) . . . . ?
C91 C92 C101 C106 -55.8(4) . . . . ?
C93 C92 C101 C102 -54.4(4) . . . . ?
C91 C92 C101 C102 123.9(3) . . . . ?
C106 C101 C102 C103 2.1(5) . . . . ?
C92 C101 C102 C103 -177.6(3) . . . . ?
C101 C102 C103 C104 0.3(6) . . . . ?
C102 C103 C104 C105 -2.1(6) . . . . ?
C103 C104 C105 C106 1.4(6) . . . . ?
C102 C101 C106 C105 -2.8(5) . . . . ?
C92 C101 C106 C105 176.8(3) . . . . ?
C104 C105 C106 C101 1.1(5) . . . . ?
C95 C94 C111 C116 -141.7(4) . . . . ?
C93 C94 C111 C116 40.1(6) . . . . ?
C95 C94 C111 C112 38.7(5) . . . . ?
C93 C94 C111 C112 -139.6(4) . . . . ?
C116 C111 C112 C113 1.7(6) . . . . ?
C94 C111 C112 C113 -178.6(4) . . . . ?
C111 C112 C113 C114 -0.4(7) . . . . ?
C112 C113 C114 C115 -0.1(8) . . . . ?
C113 C114 C115 C116 -0.7(9) . . . . ?
C112 C111 C116 C115 -2.5(7) . . . . ?
C94 C111 C116 C115 177.8(5) . . . . ?
C114 C115 C116 C111 2.1(9) . . . . ?
C95 C96 C121 C126 51.0(4) . . . . ?
C91 C96 C121 C126 -127.8(3) . . . . ?
C95 C96 C121 C122 -125.9(3) . . . . ?
C91 C96 C121 C122 55.3(4) . . . . ?
C126 C121 C122 C123 1.3(4) . . . . ?
C96 C121 C122 C123 178.3(3) . . . . ?
C121 C122 C123 C124 -0.6(5) . . . . ?
C122 C123 C124 C125 -0.3(5) . . . . ?
C123 C124 C125 C126 0.3(6) . . . . ?
C122 C121 C126 C125 -1.3(4) . . . . ?
C96 C121 C126 C125 -178.3(3) . . . . ?
C124 C125 C126 C121 0.5(5) . . . . ?
Fe2 S4 C131 C136 -88.5(2) . . . . ?
Fe2 S4 C131 C132 89.2(2) . . . . ?
C136 C131 C132 C133 2.1(4) . . . . ?
S4 C131 C132 C133 -175.7(3) . . . . ?
C136 C131 C132 C141 -177.7(3) . . . . ?
S4 C131 C132 C141 4.5(4) . . . . ?
C131 C132 C133 C134 -0.4(5) . . . . ?
C141 C132 C133 C134 179.4(3) . . . . ?
C132 C133 C134 C135 -0.9(5) . . . . ?
C132 C133 C134 C151 177.9(4) . . . . ?
C133 C134 C135 C136 0.5(5) . . . . ?
C151 C134 C135 C136 -178.3(3) . . . . ?
C134 C135 C136 C131 1.2(5) . . . . ?
C134 C135 C136 C171 179.8(3) . . . . ?
C132 C131 C136 C135 -2.5(4) . . . . ?
S4 C131 C136 C135 175.3(2) . . . . ?
C132 C131 C136 C171 179.1(3) . . . . ?
S4 C131 C136 C171 -3.1(4) . . . . ?
C133 C132 C141 C146 61.6(4) . . . . ?
C131 C132 C141 C146 -118.6(3) . . . . ?
C133 C132 C141 C142 -113.5(3) . . . . ?
C131 C132 C141 C142 66.3(4) . . . . ?
C146 C141 C142 C143 -1.3(4) . . . . ?
C132 C141 C142 C143 173.9(3) . . . . ?
C141 C142 C143 C144 0.9(5) . . . . ?
C142 C143 C144 C145 0.2(5) . . . . ?
C143 C144 C145 C146 -1.0(5) . . . . ?
C142 C141 C146 C145 0.6(4) . . . . ?
C132 C141 C146 C145 -174.7(3) . . . . ?
C144 C145 C146 C141 0.6(5) . . . . ?
C133 C134 C151 C152 -154.2(4) . . . . ?
C135 C134 C151 C152 24.5(6) . . . . ?
C133 C134 C151 C56* 137.7(5) . . . . ?
C135 C134 C151 C56* -43.5(6) . . . . ?
C133 C134 C151 C52* -54.7(5) . . . . ?
C135 C134 C151 C52* 124.1(4) . . . . ?
C133 C134 C151 C156 30.2(6) . . . . ?
C135 C134 C151 C156 -151.0(4) . . . . ?
C56* C151 C152 C153 -70.6(6) . . . . ?
C52* C151 C152 C153 66.4(4) . . . . ?
C156 C151 C152 C153 -0.1(3) . . . . ?
C134 C151 C152 C153 -175.9(5) . . . . ?
C151 C152 C153 C154 0.8(3) . . . . ?
C152 C153 C154 C155 -2.1(7) . . . . ?
C153 C154 C155 C156 2.8(9) . . . . ?
C154 C155 C156 C151 -2.1(8) . . . . ?
C152 C151 C156 C155 0.7(6) . . . . ?
C56* C151 C156 C155 51.7(7) . . . . ?
C52* C151 C156 C155 -70.5(7) . . . . ?
C134 C151 C156 C155 176.9(5) . . . . ?
C152 C151 C52* C53* -41.8(4) . . . . ?
C56* C151 C52* C53* -1.3(3) . . . . ?
C156 C151 C52* C53* 76.5(4) . . . . ?
C134 C151 C52* C53* -169.0(4) . . . . ?
C151 C52* C53* C54* -0.1(3) . . . . ?
C52* C53* C54* C55* -0.4(7) . . . . ?
C53* C54* C55* C56* 2.2(8) . . . . ?
C152 C151 C56* C55* 54.3(7) . . . . ?
C52* C151 C56* C55* 3.3(6) . . . . ?
C156 C151 C56* C55* -65.8(6) . . . . ?
C134 C151 C56* C55* 170.6(5) . . . . ?
C54* C55* C56* C151 -3.5(7) . . . . ?
C135 C136 C171 C176 119.0(3) . . . . ?
C131 C136 C171 C176 -62.5(4) . . . . ?
C135 C136 C171 C172 -58.7(4) . . . . ?
C131 C136 C171 C172 119.8(3) . . . . ?
C176 C171 C172 C173 0.7(5) . . . . ?
C136 C171 C172 C173 178.5(3) . . . . ?
C171 C172 C173 C174 -0.5(5) . . . . ?
C172 C173 C174 C175 -0.1(5) . . . . ?
C173 C174 C175 C176 0.5(5) . . . . ?
C174 C175 C176 C171 -0.3(5) . . . . ?
C172 C171 C176 C175 -0.3(5) . . . . ?
C136 C171 C176 C175 -178.0(3) . . . . ?
C4S O1S C1S C2S -19.6 . . . . ?
O1S C1S C2S C3S 1.6 . . . . ?
C1S C2S C3S C4S 16.1 . . . . ?
C1S O1S C4S C3S 32.5 . . . . ?
C2S C3S C4S O1S -30.0 . . . . ?
C7S O2S C6S C7S -43.8 . . . 2_556 ?
C6S O2S C7S C6S 64.0 . . . 2_556 ?
C7S C6S C7S O2S 143.3 2_556 . . . ?
C7S C6S C7S C6S 0.0 2_556 . . 2_556 ?
O2S C6S C7S C6S -143.3 . . . 2_556 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 128.1 32.3
2 0.500 1.000 0.000 463.0 76.2
3 0.222 0.536 0.261 11.4 1.0
4 0.778 0.464 0.739 11.4 0.9
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139128557
