#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:35:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179414 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/11/4331177.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_4331177
loop_
_publ_author_name
'Xu-Dong Chen'
'Wei Zhang'
'Jeremiah S. Duncan'
'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
;
 Iron-Amide-Sulfide and Iron-Imide-Sulfide Clusters: Heteroligated Core
 Environments Relevant to the Nitrogenase FeMo Cofactor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12891
_journal_page_last               12904
_journal_paper_doi               10.1021/ic301868m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
;
(Et4N +) [ (Fe 3+)3 (Fe 2+) (NtBu 2-)3 (S 2-) (Cl -)4 ]
;
_chemical_formula_sum            'C20 H47 Cl4 Fe4 N4 S'
_chemical_formula_weight         740.88
_chemical_name_common            (Et4N)[Fe4(mu3-NtBu)3(mu3-S)Cl4]
_chemical_name_systematic        (Et4N)[Fe4(mu3-NtBu)3(mu3-S)Cl4]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 130.1660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4155(10)
_cell_length_b                   20.7305(9)
_cell_length_c                   17.8411(13)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.99
_cell_volume                     6618.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX CCD'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34208
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  0.7145
_exptl_absorpt_correction_T_min  0.4918
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         10052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0330
_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)+(0.0305P)²+5.5848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                7770
_reflns_number_total             10052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301868m_si_002_5.cif
_cod_data_source_block           sl17
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4331177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.234168(15) 0.320308(14) 0.76409(2) 0.03398(7) Uani 1 1 d . . .
Fe2 Fe 0.274927(15) 0.363048(13) 0.66756(2) 0.03256(7) Uani 1 1 d . . .
Fe3 Fe 0.371891(14) 0.353353(14) 0.86347(2) 0.03251(7) Uani 1 1 d . . .
Fe4 Fe 0.316225(17) 0.246333(14) 0.75203(2) 0.03858(8) Uani 1 1 d . . .
Cl1 Cl 0.14238(3) 0.31923(4) 0.76808(5) 0.06627(19) Uani 1 1 d . . .
Cl2 Cl 0.24022(4) 0.42512(3) 0.54382(5) 0.05894(16) Uani 1 1 d . . .
Cl3 Cl 0.46434(3) 0.40342(3) 0.99808(4) 0.05338(15) Uani 1 1 d . . .
Cl4 Cl 0.33291(5) 0.14472(3) 0.73808(9) 0.0909(3) Uani 1 1 d . . .
S1 S 0.39383(3) 0.31985(2) 0.76077(4) 0.03540(11) Uani 1 1 d . . .
N1 N 0.22038(9) 0.28607(8) 0.65106(12) 0.0365(4) Uani 1 1 d . . .
N2 N 0.28006(9) 0.40123(8) 0.77154(12) 0.0336(3) Uani 1 1 d . . .
N3 N 0.32699(9) 0.27509(8) 0.86488(13) 0.0378(4) Uani 1 1 d . . .
C1 C 0.15040(13) 0.25844(13) 0.55989(18) 0.0516(6) Uani 1 1 d . . .
C2 C 0.12779(17) 0.20008(14) 0.5873(2) 0.0708(9) Uani 1 1 d . . .
H2A H 0.1179 0.2136 0.6306 0.106 Uiso 1 1 calc R . .
H2B H 0.1683 0.1683 0.6212 0.106 Uiso 1 1 calc R . .
H2C H 0.0826 0.1807 0.5277 0.106 Uiso 1 1 calc R . .
C3 C 0.16607(17) 0.23827(16) 0.4921(2) 0.0762(10) Uani 1 1 d . . .
H3A H 0.2051 0.2052 0.5245 0.114 Uiso 1 1 calc R . .
H3B H 0.1828 0.2759 0.4774 0.114 Uiso 1 1 calc R . .
H3C H 0.1203 0.2209 0.4309 0.114 Uiso 1 1 calc R . .
C4 C 0.08978(13) 0.31000(16) 0.51133(19) 0.0673(8) Uani 1 1 d . . .
H4A H 0.0806 0.3223 0.5558 0.101 Uiso 1 1 calc R . .
H4B H 0.0437 0.2929 0.4503 0.101 Uiso 1 1 calc R . .
H4C H 0.1061 0.3479 0.4967 0.101 Uiso 1 1 calc R . .
C5 C 0.26038(12) 0.46754(10) 0.77911(17) 0.0444(5) Uani 1 1 d . . .
C6 C 0.17953(14) 0.48078(13) 0.6863(2) 0.0605(7) Uani 1 1 d . . .
H6A H 0.1460 0.4502 0.6828 0.091 Uiso 1 1 calc R . .
H6B H 0.1754 0.4756 0.6283 0.091 Uiso 1 1 calc R . .
H6C H 0.1657 0.5249 0.6885 0.091 Uiso 1 1 calc R . .
C7 C 0.31312(15) 0.51519(11) 0.7855(2) 0.0598(7) Uani 1 1 d . . .
H7A H 0.3646 0.5065 0.8449 0.090 Uiso 1 1 calc R . .
H7B H 0.2994 0.5593 0.7879 0.090 Uiso 1 1 calc R . .
H7C H 0.3092 0.5103 0.7277 0.090 Uiso 1 1 calc R . .
C8 C 0.26736(14) 0.47257(13) 0.8699(2) 0.0584(7) Uani 1 1 d . . .
H8A H 0.2332 0.4418 0.8647 0.088 Uiso 1 1 calc R . .
H8B H 0.2546 0.5164 0.8750 0.088 Uiso 1 1 calc R . .
H8C H 0.3188 0.4628 0.9284 0.088 Uiso 1 1 calc R . .
C9 C 0.34840(14) 0.23743(13) 0.95046(19) 0.0559(6) Uani 1 1 d . . .
C10 C 0.34506(18) 0.28176(17) 1.0156(2) 0.0733(9) Uani 1 1 d . . .
H10A H 0.2937 0.2972 0.9790 0.110 Uiso 1 1 calc R . .
H10B H 0.3784 0.3187 1.0359 0.110 Uiso 1 1 calc R . .
H10C H 0.3609 0.2580 1.0738 0.110 Uiso 1 1 calc R . .
C11 C 0.42848(16) 0.21212(18) 1.0059(3) 0.0890(12) Uani 1 1 d . . .
H11A H 0.4294 0.1838 0.9626 0.134 Uiso 1 1 calc R . .
H11B H 0.4446 0.1879 1.0638 0.134 Uiso 1 1 calc R . .
H11C H 0.4623 0.2486 1.0264 0.134 Uiso 1 1 calc R . .
C12 C 0.29430(17) 0.18130(14) 0.9144(2) 0.0733(9) Uani 1 1 d . . .
H12A H 0.2436 0.1980 0.8790 0.110 Uiso 1 1 calc R . .
H12B H 0.3091 0.1556 0.9706 0.110 Uiso 1 1 calc R . .
H12C H 0.2954 0.1541 0.8703 0.110 Uiso 1 1 calc R . .
N4 N 0.0000 0.01987(11) 0.7500 0.0315(5) Uani 1 2 d S . .
C13 C 0.06978(12) 0.06093(11) 0.81592(15) 0.0417(5) Uani 1 1 d . . .
H13A H 0.1139 0.0321 0.8518 0.050 Uiso 1 1 calc R . .
H13B H 0.0693 0.0823 0.8651 0.050 Uiso 1 1 calc R . .
C14 C 0.07922(14) 0.11241(12) 0.76395(19) 0.0528(6) Uani 1 1 d . . .
H14A H 0.1256 0.1363 0.8122 0.079 Uiso 1 1 calc R . .
H14B H 0.0367 0.1422 0.7298 0.079 Uiso 1 1 calc R . .
H14C H 0.0814 0.0919 0.7163 0.079 Uiso 1 1 calc R . .
C15 C -0.00643(11) -0.02186(10) 0.81470(14) 0.0354(4) Uani 1 1 d . . .
H15A H -0.0084 0.0069 0.8573 0.042 Uiso 1 1 calc R . .
H15B H -0.0543 -0.0457 0.7720 0.042 Uiso 1 1 calc R . .
C16 C 0.05587(12) -0.06983(11) 0.87884(16) 0.0441(5) Uani 1 1 d . . .
H16A H 0.0469 -0.0943 0.9173 0.066 Uiso 1 1 calc R . .
H16B H 0.1036 -0.0469 0.9232 0.066 Uiso 1 1 calc R . .
H16C H 0.0577 -0.0995 0.8376 0.066 Uiso 1 1 calc R . .
N5 N 0.5000 0.01358(16) 0.7500 0.0564(8) Uani 1 2 d S . .
C17 C 0.5578(3) -0.0421(3) 0.8028(4) 0.0701(18) Uani 0.50 1 d P A -1
H17A H 0.5918 -0.0330 0.8719 0.084 Uiso 0.50 1 d PR A -1
H17B H 0.5861 -0.0431 0.7812 0.084 Uiso 0.50 1 d PR A -1
C18 C 0.5241(5) -0.1074(3) 0.7883(6) 0.096(3) Uani 0.50 1 d P A -1
H18A H 0.5629 -0.1393 0.8236 0.143 Uiso 0.50 1 d PR A -1
H18B H 0.4966 -0.1072 0.8112 0.143 Uiso 0.50 1 d PR A -1
H18C H 0.4909 -0.1174 0.7195 0.143 Uiso 0.50 1 d PR A -1
C19 C 0.5474(3) 0.0750(3) 0.7865(5) 0.0803(19) Uani 0.50 1 d P A -1
H19A H 0.5757 0.0751 0.7646 0.096 Uiso 0.50 1 d PR A -1
H19B H 0.5822 0.0751 0.8569 0.096 Uiso 0.50 1 d PR A -1
C20 C 0.5000 0.1375(3) 0.7500 0.0985(17) Uani 1 2 d S . .
H20A H 0.5364 0.1746 0.7761 0.148 Uiso 0.50 1 d PR A -1
H20B H 0.4703 0.1382 0.6811 0.148 Uiso 0.50 1 d PR A -1
H20C H 0.4769 0.1382 0.7744 0.148 Uiso 0.50 1 d PR A -1
C21 C 0.4423(3) 0.0063(4) 0.6496(4) 0.0730(18) Uani 0.50 1 d P A -1
H21A H 0.4069 0.0408 0.6241 0.088 Uiso 0.50 1 d PR A -1
H21B H 0.4309 -0.0383 0.6491 0.088 Uiso 0.50 1 d PR A -1
C22 C 0.4728(9) 0.0012(10) 0.5939(13) 0.108(6) Uani 0.50 1 d P A -1
H22A H 0.4326 -0.0050 0.5250 0.163 Uiso 0.50 1 d PR A -1
H22B H 0.4976 0.0413 0.6041 0.163 Uiso 0.50 1 d PR A -1
H22C H 0.5078 -0.0337 0.6191 0.163 Uiso 0.50 1 d PR A -1
C23 C 0.4613(3) 0.0155(3) 0.7989(4) 0.0537(12) Uani 0.50 1 d P A -1
H23A H 0.4316 -0.0229 0.7784 0.064 Uiso 0.50 1 d PR A -1
H23B H 0.4274 0.0514 0.7707 0.064 Uiso 0.50 1 d PR A -1
C24 C 0.5099(9) 0.0215(9) 0.9078(13) 0.083(3) Uani 0.50 1 d P A -1
H24A H 0.4785 0.0220 0.9248 0.125 Uiso 0.50 1 d PR A -1
H24B H 0.5429 -0.0150 0.9382 0.125 Uiso 0.50 1 d PR A -1
H24C H 0.5387 0.0605 0.9304 0.125 Uiso 0.50 1 d PR A -1
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'
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
N3 Fe1 N2 96.51(7) . .
N3 Fe1 N1 96.94(7) . .
N2 Fe1 N1 95.72(7) . .
N3 Fe1 Cl1 119.86(5) . .
N2 Fe1 Cl1 120.96(5) . .
N1 Fe1 Cl1 121.00(5) . .
N3 Fe1 Fe4 48.83(5) . .
N2 Fe1 Fe4 96.32(5) . .
N1 Fe1 Fe4 48.24(5) . .
Cl1 Fe1 Fe4 142.73(3) . .
N3 Fe1 Fe3 48.44(5) . .
N2 Fe1 Fe3 48.25(5) . .
N1 Fe1 Fe3 96.14(5) . .
Cl1 Fe1 Fe3 142.87(2) . .
Fe4 Fe1 Fe3 62.957(11) . .
N3 Fe1 Fe2 96.18(5) . .
N2 Fe1 Fe2 48.05(5) . .
N1 Fe1 Fe2 47.90(5) . .
Cl1 Fe1 Fe2 143.97(3) . .
Fe4 Fe1 Fe2 62.330(11) . .
Fe3 Fe1 Fe2 62.270(11) . .
N1 Fe2 N2 96.24(7) . .
N1 Fe2 Cl2 123.01(6) . .
N2 Fe2 Cl2 118.18(5) . .
N1 Fe2 S1 99.19(5) . .
N2 Fe2 S1 99.57(5) . .
Cl2 Fe2 S1 116.15(2) . .
N1 Fe2 Fe1 48.37(5) . .
N2 Fe2 Fe1 48.11(5) . .
Cl2 Fe2 Fe1 143.51(2) . .
S1 Fe2 Fe1 100.222(18) . .
N1 Fe2 Fe3 93.27(5) . .
N2 Fe2 Fe3 46.22(5) . .
Cl2 Fe2 Fe3 143.51(2) . .
S1 Fe2 Fe3 54.440(15) . .
Fe1 Fe2 Fe3 58.349(11) . .
N1 Fe2 Fe4 46.17(5) . .
N2 Fe2 Fe4 93.04(5) . .
Cl2 Fe2 Fe4 148.77(2) . .
S1 Fe2 Fe4 54.232(15) . .
Fe1 Fe2 Fe4 58.272(11) . .
Fe3 Fe2 Fe4 60.244(11) . .
N2 Fe3 N3 97.15(7) . .
N2 Fe3 Cl3 117.18(5) . .
N3 Fe3 Cl3 122.72(6) . .
N2 Fe3 S1 100.14(5) . .
N3 Fe3 S1 99.12(5) . .
Cl3 Fe3 S1 116.33(2) . .
N2 Fe3 Fe1 48.71(5) . .
N3 Fe3 Fe1 48.63(5) . .
Cl3 Fe3 Fe1 142.33(2) . .
S1 Fe3 Fe1 101.217(17) . .
N2 Fe3 Fe2 46.58(5) . .
N3 Fe3 Fe2 93.97(5) . .
Cl3 Fe3 Fe2 143.07(2) . .
S1 Fe3 Fe2 54.653(16) . .
Fe1 Fe3 Fe2 59.381(10) . .
N2 Fe3 Fe4 93.02(5) . .
N3 Fe3 Fe4 46.53(5) . .
Cl3 Fe3 Fe4 149.79(2) . .
S1 Fe3 Fe4 54.141(15) . .
Fe1 Fe3 Fe4 58.474(10) . .
Fe2 Fe3 Fe4 59.896(11) . .
N1 Fe4 N3 97.51(7) . .
N1 Fe4 Cl4 119.30(6) . .
N3 Fe4 Cl4 119.84(6) . .
N1 Fe4 S1 99.92(5) . .
N3 Fe4 S1 99.03(5) . .
Cl4 Fe4 S1 117.08(3) . .
N1 Fe4 Fe1 49.01(5) . .
N3 Fe4 Fe1 48.63(5) . .
Cl4 Fe4 Fe1 141.42(2) . .
S1 Fe4 Fe1 101.500(17) . .
N1 Fe4 Fe2 46.45(5) . .
N3 Fe4 Fe2 93.67(5) . .
Cl4 Fe4 Fe2 146.34(3) . .
S1 Fe4 Fe2 54.701(15) . .
Fe1 Fe4 Fe2 59.398(11) . .
N1 Fe4 Fe3 93.16(5) . .
N3 Fe4 Fe3 46.18(5) . .
Cl4 Fe4 Fe3 147.39(3) . .
S1 Fe4 Fe3 54.396(15) . .
Fe1 Fe4 Fe3 58.569(11) . .
Fe2 Fe4 Fe3 59.860(11) . .
Fe4 S1 Fe3 71.463(17) . .
Fe4 S1 Fe2 71.067(17) . .
Fe3 S1 Fe2 70.907(17) . .
C1 N1 Fe4 130.62(15) . .
C1 N1 Fe2 129.29(15) . .
Fe4 N1 Fe2 87.38(6) . .
C1 N1 Fe1 126.74(13) . .
Fe4 N1 Fe1 82.75(7) . .
Fe2 N1 Fe1 83.73(6) . .
C5 N2 Fe3 129.67(13) . .
C5 N2 Fe2 129.14(14) . .
Fe3 N2 Fe2 87.20(6) . .
C5 N2 Fe1 127.84(13) . .
Fe3 N2 Fe1 83.04(6) . .
Fe2 N2 Fe1 83.84(6) . .
C9 N3 Fe3 128.74(15) . .
C9 N3 Fe1 129.64(14) . .
Fe3 N3 Fe1 82.94(7) . .
C9 N3 Fe4 129.26(16) . .
Fe3 N3 Fe4 87.29(7) . .
Fe1 N3 Fe4 82.54(7) . .
N1 C1 C2 108.7(2) . .
N1 C1 C4 108.44(19) . .
C2 C1 C4 110.5(2) . .
N1 C1 C3 108.19(18) . .
C2 C1 C3 110.3(2) . .
C4 C1 C3 110.6(2) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 C8 109.50(19) . .
N2 C5 C7 108.80(17) . .
C8 C5 C7 110.5(2) . .
N2 C5 C6 107.86(18) . .
C8 C5 C6 110.3(2) . .
C7 C5 C6 109.9(2) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 C10 108.6(2) . .
N3 C9 C12 109.3(2) . .
C10 C9 C12 110.2(2) . .
N3 C9 C11 107.6(2) . .
C10 C9 C11 110.8(3) . .
C12 C9 C11 110.3(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C13 N4 C13 111.7(2) 2_556 .
C13 N4 C15 108.81(11) 2_556 .
C13 N4 C15 108.32(11) . .
C13 N4 C15 108.32(11) 2_556 2_556
C13 N4 C15 108.81(11) . 2_556
C15 N4 C15 110.9(2) . 2_556
N4 C13 C14 115.39(17) . .
N4 C13 H13A 108.4 . .
C14 C13 H13A 108.4 . .
N4 C13 H13B 108.4 . .
C14 C13 H13B 108.4 . .
H13A C13 H13B 107.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 N4 115.40(15) . .
C16 C15 H15A 108.4 . .
N4 C15 H15A 108.4 . .
C16 C15 H15B 108.4 . .
N4 C15 H15B 108.4 . .
H15A C15 H15B 107.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C21 N5 C21 167.5(7) . 2_656
C21 N5 C19 73.0(4) . 2_656
C21 N5 C19 118.3(5) 2_656 2_656
C21 N5 C19 118.3(5) . .
C21 N5 C19 73.0(4) 2_656 .
C19 N5 C19 67.6(5) 2_656 .
C21 N5 C17 52.7(4) . 2_656
C21 N5 C17 116.3(5) 2_656 2_656
C19 N5 C17 104.5(4) 2_656 2_656
C19 N5 C17 170.4(4) . 2_656
C21 N5 C17 116.3(5) . .
C21 N5 C17 52.7(4) 2_656 .
C19 N5 C17 170.4(4) 2_656 .
C19 N5 C17 104.5(4) . .
C17 N5 C17 83.8(5) 2_656 .
C21 N5 C23 74.0(3) . 2_656
C21 N5 C23 106.4(3) 2_656 2_656
C19 N5 C23 104.9(4) 2_656 2_656
C19 N5 C23 72.7(3) . 2_656
C17 N5 C23 105.3(3) 2_656 2_656
C17 N5 C23 76.9(3) . 2_656
C21 N5 C23 106.4(3) . .
C21 N5 C23 74.0(3) 2_656 .
C19 N5 C23 72.7(3) 2_656 .
C19 N5 C23 104.9(4) . .
C17 N5 C23 76.9(3) 2_656 .
C17 N5 C23 105.3(3) . .
C23 N5 C23 177.2(5) 2_656 .
C18 C17 N5 114.2(5) . .
C18 C17 H17A 107.9 . .
N5 C17 H17A 108.1 . .
C18 C17 H17B 109.5 . .
N5 C17 H17B 109.3 . .
H17A C17 H17B 107.7 . .
C17 C18 H18A 109.8 . .
C17 C18 H18B 110.1 . .
H18A C18 H18B 109.4 . .
C17 C18 H18C 108.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N5 C19 C20 112.9(4) . .
N5 C19 H19A 109.3 . .
C20 C19 H19A 108.8 . .
N5 C19 H19B 109.2 . .
C20 C19 H19B 108.7 . .
H19A C19 H19B 107.8 . .
C19 C20 C19 66.6(5) 2_656 .
C19 C20 H20A 172.6 2_656 .
C19 C20 H20A 106.2 . .
C19 C20 H20B 74.9 2_656 .
C19 C20 H20B 106.6 . .
H20A C20 H20B 106.5 . .
C19 C20 H20C 73.7 2_656 .
C19 C20 H20C 107.8 . .
H20A C20 H20C 111.2 . .
H20B C20 H20C 117.9 . .
N5 C21 C22 111.4(8) . .
N5 C21 H21A 110.7 . .
C22 C21 H21A 111.0 . .
N5 C21 H21B 98.7 . .
C22 C21 H21B 99.7 . .
H21A C21 H21B 124.3 . .
C21 C22 H22A 110.6 . .
C21 C22 H22B 106.9 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 110.8 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 N5 118.9(5) . .
C24 C23 H23A 108.8 . .
N5 C23 H23A 107.1 . .
C24 C23 H23B 107.2 . .
N5 C23 H23B 107.3 . .
H23A C23 H23B 107.0 . .
C23 C24 H24A 108.4 . .
C23 C24 H24B 109.2 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 110.8 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.9479(17) .
Fe1 N2 1.9500(16) .
Fe1 N1 1.9582(17) .
Fe1 Cl1 2.1959(6) .
Fe1 Fe4 2.5735(4) .
Fe1 Fe3 2.5762(4) .
Fe1 Fe2 2.6043(4) .
Fe2 N1 1.9441(16) .
Fe2 N2 1.9481(16) .
Fe2 Cl2 2.2080(7) .
Fe2 S1 2.3121(6) .
Fe2 Fe3 2.6787(4) .
Fe2 Fe4 2.6797(4) .
Fe3 N2 1.9363(16) .
Fe3 N3 1.9423(17) .
Fe3 Cl3 2.1964(6) .
Fe3 S1 2.3060(6) .
Fe3 Fe4 2.6891(4) .
Fe4 N1 1.9352(18) .
Fe4 N3 1.9539(18) .
Fe4 Cl4 2.1857(7) .
Fe4 S1 2.2986(5) .
N1 C1 1.490(3) .
N2 C5 1.483(2) .
N3 C9 1.485(3) .
C1 C2 1.522(4) .
C1 C4 1.524(4) .
C1 C3 1.532(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C8 1.522(3) .
C5 C7 1.528(3) .
C5 C6 1.535(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.523(4) .
C9 C12 1.524(4) .
C9 C11 1.542(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
N4 C13 1.516(2) 2_556
N4 C13 1.516(2) .
N4 C15 1.526(2) .
N4 C15 1.526(2) 2_556
C13 C14 1.521(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.508(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
N5 C21 1.391(5) .
N5 C21 1.391(5) 2_656
N5 C19 1.531(7) 2_656
N5 C19 1.531(7) .
N5 C17 1.551(6) 2_656
N5 C17 1.551(6) .
N5 C23 1.614(4) 2_656
N5 C23 1.614(4) .
C17 C18 1.502(10) .
C17 H17A 0.9599 .
C17 H17B 0.9600 .
C18 H18A 0.9601 .
C18 H18B 0.9601 .
C18 H18C 0.9598 .
C19 C20 1.551(8) .
C19 H19A 0.9601 .
C19 H19B 0.9600 .
C20 C19 1.551(8) 2_656
C20 H20A 1.0122 .
C20 H20B 0.9442 .
C20 H20C 0.8855 .
C21 C22 1.556(15) .
C21 H21A 0.9601 .
C21 H21B 0.9601 .
C22 H22A 0.9599 .
C22 H22B 0.9599 .
C22 H22C 0.9598 .
C23 C24 1.494(18) .
C23 H23A 0.9601 .
C23 H23B 0.9599 .
C24 H24A 0.9601 .
C24 H24B 0.9601 .
C24 H24C 0.9599 .
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_4
N3 Fe1 Fe2 N1 93.79(9) . .
N2 Fe1 Fe2 N1 -173.00(9) . .
Cl1 Fe1 Fe2 N1 -86.43(8) . .
Fe4 Fe1 Fe2 N1 57.33(7) . .
Fe3 Fe1 Fe2 N1 129.61(7) . .
N3 Fe1 Fe2 N2 -93.22(8) . .
N1 Fe1 Fe2 N2 173.00(9) . .
Cl1 Fe1 Fe2 N2 86.57(7) . .
Fe4 Fe1 Fe2 N2 -129.67(6) . .
Fe3 Fe1 Fe2 N2 -57.39(6) . .
N3 Fe1 Fe2 Cl2 -174.83(6) . .
N2 Fe1 Fe2 Cl2 -81.61(7) . .
N1 Fe1 Fe2 Cl2 91.38(8) . .
Cl1 Fe1 Fe2 Cl2 4.95(6) . .
Fe4 Fe1 Fe2 Cl2 148.72(4) . .
Fe3 Fe1 Fe2 Cl2 -139.00(4) . .
N3 Fe1 Fe2 S1 0.53(6) . .
N2 Fe1 Fe2 S1 93.74(6) . .
N1 Fe1 Fe2 S1 -93.26(7) . .
Cl1 Fe1 Fe2 S1 -179.69(4) . .
Fe4 Fe1 Fe2 S1 -35.925(16) . .
Fe3 Fe1 Fe2 S1 36.357(16) . .
N3 Fe1 Fe2 Fe3 -35.83(5) . .
N2 Fe1 Fe2 Fe3 57.39(6) . .
N1 Fe1 Fe2 Fe3 -129.61(7) . .
Cl1 Fe1 Fe2 Fe3 143.95(4) . .
Fe4 Fe1 Fe2 Fe3 -72.282(12) . .
N3 Fe1 Fe2 Fe4 36.45(5) . .
N2 Fe1 Fe2 Fe4 129.67(6) . .
N1 Fe1 Fe2 Fe4 -57.33(7) . .
Cl1 Fe1 Fe2 Fe4 -143.77(4) . .
Fe3 Fe1 Fe2 Fe4 72.282(12) . .
N3 Fe1 Fe3 N2 -173.96(9) . .
N1 Fe1 Fe3 N2 92.20(8) . .
Cl1 Fe1 Fe3 N2 -87.91(8) . .
Fe4 Fe1 Fe3 N2 128.40(6) . .
Fe2 Fe1 Fe3 N2 57.10(6) . .
N2 Fe1 Fe3 N3 173.96(9) . .
N1 Fe1 Fe3 N3 -93.85(9) . .
Cl1 Fe1 Fe3 N3 86.05(8) . .
Fe4 Fe1 Fe3 N3 -57.65(7) . .
Fe2 Fe1 Fe3 N3 -128.94(7) . .
N3 Fe1 Fe3 Cl3 -92.17(8) . .
N2 Fe1 Fe3 Cl3 81.79(7) . .
N1 Fe1 Fe3 Cl3 173.98(6) . .
Cl1 Fe1 Fe3 Cl3 -6.12(6) . .
Fe4 Fe1 Fe3 Cl3 -149.81(4) . .
Fe2 Fe1 Fe3 Cl3 138.89(4) . .
N3 Fe1 Fe3 S1 92.33(7) . .
N2 Fe1 Fe3 S1 -93.71(7) . .
N1 Fe1 Fe3 S1 -1.51(6) . .
Cl1 Fe1 Fe3 S1 178.38(4) . .
Fe4 Fe1 Fe3 S1 34.687(18) . .
Fe2 Fe1 Fe3 S1 -36.608(17) . .
N3 Fe1 Fe3 Fe2 128.94(7) . .
N2 Fe1 Fe3 Fe2 -57.10(6) . .
N1 Fe1 Fe3 Fe2 35.09(5) . .
Cl1 Fe1 Fe3 Fe2 -145.01(4) . .
Fe4 Fe1 Fe3 Fe2 71.295(13) . .
N3 Fe1 Fe3 Fe4 57.65(7) . .
N2 Fe1 Fe3 Fe4 -128.40(6) . .
N1 Fe1 Fe3 Fe4 -36.20(5) . .
Cl1 Fe1 Fe3 Fe4 143.70(4) . .
Fe2 Fe1 Fe3 Fe4 -71.295(12) . .
N1 Fe2 Fe3 N2 -95.51(8) . .
Cl2 Fe2 Fe3 N2 78.71(8) . .
S1 Fe2 Fe3 N2 165.53(7) . .
Fe1 Fe2 Fe3 N2 -60.29(7) . .
Fe4 Fe2 Fe3 N2 -129.23(7) . .
N1 Fe2 Fe3 N3 0.59(7) . .
N2 Fe2 Fe3 N3 96.09(8) . .
Cl2 Fe2 Fe3 N3 174.80(6) . .
S1 Fe2 Fe3 N3 -98.37(5) . .
Fe1 Fe2 Fe3 N3 35.81(5) . .
Fe4 Fe2 Fe3 N3 -33.14(5) . .
N1 Fe2 Fe3 Cl3 -173.25(6) . .
N2 Fe2 Fe3 Cl3 -77.75(7) . .
Cl2 Fe2 Fe3 Cl3 0.96(6) . .
S1 Fe2 Fe3 Cl3 87.79(4) . .
Fe1 Fe2 Fe3 Cl3 -138.03(4) . .
Fe4 Fe2 Fe3 Cl3 153.02(3) . .
N1 Fe2 Fe3 S1 98.96(5) . .
N2 Fe2 Fe3 S1 -165.53(7) . .
Cl2 Fe2 Fe3 S1 -86.82(4) . .
Fe1 Fe2 Fe3 S1 134.18(2) . .
Fe4 Fe2 Fe3 S1 65.232(17) . .
N1 Fe2 Fe3 Fe1 -35.22(5) . .
N2 Fe2 Fe3 Fe1 60.29(7) . .
Cl2 Fe2 Fe3 Fe1 139.00(4) . .
S1 Fe2 Fe3 Fe1 -134.18(2) . .
Fe4 Fe2 Fe3 Fe1 -68.949(12) . .
N1 Fe2 Fe3 Fe4 33.73(5) . .
N2 Fe2 Fe3 Fe4 129.23(7) . .
Cl2 Fe2 Fe3 Fe4 -152.05(4) . .
S1 Fe2 Fe3 Fe4 -65.232(17) . .
Fe1 Fe2 Fe3 Fe4 68.949(12) . .
N3 Fe1 Fe4 N1 174.83(9) . .
N2 Fe1 Fe4 N1 -92.03(8) . .
Cl1 Fe1 Fe4 N1 88.10(8) . .
Fe3 Fe1 Fe4 N1 -128.07(6) . .
Fe2 Fe1 Fe4 N1 -56.87(6) . .
N2 Fe1 Fe4 N3 93.14(8) . .
N1 Fe1 Fe4 N3 -174.83(9) . .
Cl1 Fe1 Fe4 N3 -86.73(8) . .
Fe3 Fe1 Fe4 N3 57.10(7) . .
Fe2 Fe1 Fe4 N3 128.31(7) . .
N3 Fe1 Fe4 Cl4 87.67(9) . .
N2 Fe1 Fe4 Cl4 -179.19(7) . .
N1 Fe1 Fe4 Cl4 -87.15(8) . .
Cl1 Fe1 Fe4 Cl4 0.94(7) . .
Fe3 Fe1 Fe4 Cl4 144.77(6) . .
Fe2 Fe1 Fe4 Cl4 -144.02(6) . .
N3 Fe1 Fe4 S1 -91.96(7) . .
N2 Fe1 Fe4 S1 1.18(5) . .
N1 Fe1 Fe4 S1 93.22(7) . .
Cl1 Fe1 Fe4 S1 -178.69(4) . .
Fe3 Fe1 Fe4 S1 -34.854(18) . .
Fe2 Fe1 Fe4 S1 36.349(17) . .
N3 Fe1 Fe4 Fe2 -128.31(7) . .
N2 Fe1 Fe4 Fe2 -35.17(5) . .
N1 Fe1 Fe4 Fe2 56.87(6) . .
Cl1 Fe1 Fe4 Fe2 144.96(4) . .
Fe3 Fe1 Fe4 Fe2 -71.203(12) . .
N3 Fe1 Fe4 Fe3 -57.10(7) . .
N2 Fe1 Fe4 Fe3 36.04(5) . .
N1 Fe1 Fe4 Fe3 128.07(6) . .
Cl1 Fe1 Fe4 Fe3 -143.83(4) . .
Fe2 Fe1 Fe4 Fe3 71.203(12) . .
N2 Fe2 Fe4 N1 95.73(8) . .
Cl2 Fe2 Fe4 N1 -82.73(8) . .
S1 Fe2 Fe4 N1 -164.66(7) . .
Fe1 Fe2 Fe4 N1 60.71(7) . .
Fe3 Fe2 Fe4 N1 129.78(7) . .
N1 Fe2 Fe4 N3 -96.88(8) . .
N2 Fe2 Fe4 N3 -1.15(7) . .
Cl2 Fe2 Fe4 N3 -179.61(6) . .
S1 Fe2 Fe4 N3 98.47(5) . .
Fe1 Fe2 Fe4 N3 -36.17(5) . .
Fe3 Fe2 Fe4 N3 32.91(5) . .
N1 Fe2 Fe4 Cl4 77.92(8) . .
N2 Fe2 Fe4 Cl4 173.65(6) . .
Cl2 Fe2 Fe4 Cl4 -4.81(7) . .
S1 Fe2 Fe4 Cl4 -86.74(5) . .
Fe1 Fe2 Fe4 Cl4 138.63(5) . .
Fe3 Fe2 Fe4 Cl4 -152.30(5) . .
N1 Fe2 Fe4 S1 164.66(7) . .
N2 Fe2 Fe4 S1 -99.61(5) . .
Cl2 Fe2 Fe4 S1 81.93(4) . .
Fe1 Fe2 Fe4 S1 -134.63(2) . .
Fe3 Fe2 Fe4 S1 -65.559(18) . .
N1 Fe2 Fe4 Fe1 -60.71(7) . .
N2 Fe2 Fe4 Fe1 35.02(5) . .
Cl2 Fe2 Fe4 Fe1 -143.44(4) . .
S1 Fe2 Fe4 Fe1 134.63(2) . .
Fe3 Fe2 Fe4 Fe1 69.074(12) . .
N1 Fe2 Fe4 Fe3 -129.78(7) . .
N2 Fe2 Fe4 Fe3 -34.06(5) . .
Cl2 Fe2 Fe4 Fe3 147.48(4) . .
S1 Fe2 Fe4 Fe3 65.559(18) . .
Fe1 Fe2 Fe4 Fe3 -69.074(12) . .
N2 Fe3 Fe4 N1 0.39(7) . .
N3 Fe3 Fe4 N1 97.38(8) . .
Cl3 Fe3 Fe4 N1 178.90(6) . .
S1 Fe3 Fe4 N1 -99.94(5) . .
Fe1 Fe3 Fe4 N1 36.52(5) . .
Fe2 Fe3 Fe4 N1 -33.90(5) . .
N2 Fe3 Fe4 N3 -96.99(8) . .
Cl3 Fe3 Fe4 N3 81.52(8) . .
S1 Fe3 Fe4 N3 162.67(7) . .
Fe1 Fe3 Fe4 N3 -60.86(7) . .
Fe2 Fe3 Fe4 N3 -131.28(7) . .
N2 Fe3 Fe4 Cl4 -174.27(7) . .
N3 Fe3 Fe4 Cl4 -77.28(8) . .
Cl3 Fe3 Fe4 Cl4 4.24(7) . .
S1 Fe3 Fe4 Cl4 85.40(5) . .
Fe1 Fe3 Fe4 Cl4 -138.14(5) . .
Fe2 Fe3 Fe4 Cl4 151.44(5) . .
N2 Fe3 Fe4 S1 100.33(5) . .
N3 Fe3 Fe4 S1 -162.67(7) . .
Cl3 Fe3 Fe4 S1 -81.16(5) . .
Fe1 Fe3 Fe4 S1 136.47(2) . .
Fe2 Fe3 Fe4 S1 66.042(19) . .
N2 Fe3 Fe4 Fe1 -36.13(5) . .
N3 Fe3 Fe4 Fe1 60.86(7) . .
Cl3 Fe3 Fe4 Fe1 142.37(4) . .
S1 Fe3 Fe4 Fe1 -136.47(2) . .
Fe2 Fe3 Fe4 Fe1 -70.425(12) . .
N2 Fe3 Fe4 Fe2 34.29(5) . .
N3 Fe3 Fe4 Fe2 131.28(7) . .
Cl3 Fe3 Fe4 Fe2 -147.20(4) . .
S1 Fe3 Fe4 Fe2 -66.042(19) . .
Fe1 Fe3 Fe4 Fe2 70.425(12) . .
N1 Fe4 S1 Fe3 86.77(5) . .
N3 Fe4 S1 Fe3 -12.57(5) . .
Cl4 Fe4 S1 Fe3 -142.89(4) . .
Fe1 Fe4 S1 Fe3 36.852(17) . .
Fe2 Fe4 S1 Fe3 75.539(16) . .
N1 Fe4 S1 Fe2 11.23(5) . .
N3 Fe4 S1 Fe2 -88.10(5) . .
Cl4 Fe4 S1 Fe2 141.57(4) . .
Fe1 Fe4 S1 Fe2 -38.687(17) . .
Fe3 Fe4 S1 Fe2 -75.539(16) . .
N2 Fe3 S1 Fe4 -86.38(5) . .
N3 Fe3 S1 Fe4 12.64(5) . .
Cl3 Fe3 S1 Fe4 146.30(3) . .
Fe1 Fe3 S1 Fe4 -36.766(17) . .
Fe2 Fe3 S1 Fe4 -75.755(16) . .
N2 Fe3 S1 Fe2 -10.62(5) . .
N3 Fe3 S1 Fe2 88.40(5) . .
Cl3 Fe3 S1 Fe2 -137.94(3) . .
Fe1 Fe3 S1 Fe2 38.989(16) . .
Fe4 Fe3 S1 Fe2 75.755(16) . .
N1 Fe2 S1 Fe4 -11.15(5) . .
N2 Fe2 S1 Fe4 86.83(5) . .
Cl2 Fe2 S1 Fe4 -145.12(3) . .
Fe1 Fe2 S1 Fe4 37.955(16) . .
Fe3 Fe2 S1 Fe4 76.295(16) . .
N1 Fe2 S1 Fe3 -87.44(5) . .
N2 Fe2 S1 Fe3 10.54(5) . .
Cl2 Fe2 S1 Fe3 138.59(3) . .
Fe1 Fe2 S1 Fe3 -38.340(16) . .
Fe4 Fe2 S1 Fe3 -76.295(16) . .
N3 Fe4 N1 C1 -129.35(18) . .
Cl4 Fe4 N1 C1 1.2(2) . .
S1 Fe4 N1 C1 130.07(17) . .
Fe1 Fe4 N1 C1 -133.3(2) . .
Fe2 Fe4 N1 C1 142.7(2) . .
Fe3 Fe4 N1 C1 -175.54(17) . .
N3 Fe4 N1 Fe2 87.92(7) . .
Cl4 Fe4 N1 Fe2 -141.57(4) . .
S1 Fe4 N1 Fe2 -12.66(6) . .
Fe1 Fe4 N1 Fe2 84.01(6) . .
Fe3 Fe4 N1 Fe2 41.73(5) . .
N3 Fe4 N1 Fe1 3.91(7) . .
Cl4 Fe4 N1 Fe1 134.42(4) . .
S1 Fe4 N1 Fe1 -96.67(5) . .
Fe2 Fe4 N1 Fe1 -84.01(6) . .
Fe3 Fe4 N1 Fe1 -42.28(4) . .
N2 Fe2 N1 C1 128.21(18) . .
Cl2 Fe2 N1 C1 -1.4(2) . .
S1 Fe2 N1 C1 -131.01(17) . .
Fe1 Fe2 N1 C1 133.4(2) . .
Fe3 Fe2 N1 C1 174.50(17) . .
Fe4 Fe2 N1 C1 -143.6(2) . .
N2 Fe2 N1 Fe4 -88.23(7) . .
Cl2 Fe2 N1 Fe4 142.17(4) . .
S1 Fe2 N1 Fe4 12.56(6) . .
Fe1 Fe2 N1 Fe4 -82.99(6) . .
Fe3 Fe2 N1 Fe4 -41.93(5) . .
N2 Fe2 N1 Fe1 -5.24(7) . .
Cl2 Fe2 N1 Fe1 -134.84(4) . .
S1 Fe2 N1 Fe1 95.55(5) . .
Fe3 Fe2 N1 Fe1 41.06(5) . .
Fe4 Fe2 N1 Fe1 82.99(6) . .
N3 Fe1 N1 C1 132.46(19) . .
N2 Fe1 N1 C1 -130.24(19) . .
Cl1 Fe1 N1 C1 1.3(2) . .
Fe4 Fe1 N1 C1 136.4(2) . .
Fe3 Fe1 N1 C1 -178.77(18) . .
Fe2 Fe1 N1 C1 -135.5(2) . .
N3 Fe1 N1 Fe4 -3.92(7) . .
N2 Fe1 N1 Fe4 93.37(6) . .
Cl1 Fe1 N1 Fe4 -135.08(4) . .
Fe3 Fe1 N1 Fe4 44.85(5) . .
Fe2 Fe1 N1 Fe4 88.15(6) . .
N3 Fe1 N1 Fe2 -92.07(7) . .
N2 Fe1 N1 Fe2 5.23(7) . .
Cl1 Fe1 N1 Fe2 136.77(4) . .
Fe4 Fe1 N1 Fe2 -88.15(6) . .
Fe3 Fe1 N1 Fe2 -43.30(5) . .
N3 Fe3 N2 C5 130.00(18) . .
Cl3 Fe3 N2 C5 -2.6(2) . .
S1 Fe3 N2 C5 -129.36(17) . .
Fe1 Fe3 N2 C5 134.6(2) . .
Fe2 Fe3 N2 C5 -141.3(2) . .
Fe4 Fe3 N2 C5 176.55(17) . .
N3 Fe3 N2 Fe2 -88.70(7) . .
Cl3 Fe3 N2 Fe2 138.70(4) . .
S1 Fe3 N2 Fe2 11.95(6) . .
Fe1 Fe3 N2 Fe2 -84.13(6) . .
Fe4 Fe3 N2 Fe2 -42.15(5) . .
N3 Fe3 N2 Fe1 -4.57(7) . .
Cl3 Fe3 N2 Fe1 -137.17(4) . .
S1 Fe3 N2 Fe1 96.08(5) . .
Fe2 Fe3 N2 Fe1 84.13(6) . .
Fe4 Fe3 N2 Fe1 41.99(5) . .
N1 Fe2 N2 C5 -129.80(17) . .
Cl2 Fe2 N2 C5 3.07(18) . .
S1 Fe2 N2 C5 129.75(16) . .
Fe1 Fe2 N2 C5 -135.06(18) . .
Fe3 Fe2 N2 C5 141.65(19) . .
Fe4 Fe2 N2 C5 -176.02(16) . .
N1 Fe2 N2 Fe3 88.55(7) . .
Cl2 Fe2 N2 Fe3 -138.58(4) . .
S1 Fe2 N2 Fe3 -11.89(6) . .
Fe1 Fe2 N2 Fe3 83.30(6) . .
Fe4 Fe2 N2 Fe3 42.33(5) . .
N1 Fe2 N2 Fe1 5.26(7) . .
Cl2 Fe2 N2 Fe1 138.13(4) . .
S1 Fe2 N2 Fe1 -95.19(4) . .
Fe3 Fe2 N2 Fe1 -83.30(6) . .
Fe4 Fe2 N2 Fe1 -40.97(4) . .
N3 Fe1 N2 C5 -131.47(17) . .
N1 Fe1 N2 C5 130.85(17) . .
Cl1 Fe1 N2 C5 -0.72(19) . .
Fe4 Fe1 N2 C5 179.37(16) . .
Fe3 Fe1 N2 C5 -136.01(19) . .
Fe2 Fe1 N2 C5 136.07(19) . .
N3 Fe1 N2 Fe3 4.55(7) . .
N1 Fe1 N2 Fe3 -93.13(7) . .
Cl1 Fe1 N2 Fe3 135.30(4) . .
Fe4 Fe1 N2 Fe3 -44.61(5) . .
Fe2 Fe1 N2 Fe3 -87.92(6) . .
N3 Fe1 N2 Fe2 92.46(7) . .
N1 Fe1 N2 Fe2 -5.22(7) . .
Cl1 Fe1 N2 Fe2 -136.79(4) . .
Fe4 Fe1 N2 Fe2 43.30(5) . .
Fe3 Fe1 N2 Fe2 87.92(6) . .
N2 Fe3 N3 C9 -131.88(18) . .
Cl3 Fe3 N3 C9 -3.0(2) . .
S1 Fe3 N3 C9 126.59(18) . .
Fe1 Fe3 N3 C9 -136.5(2) . .
Fe2 Fe3 N3 C9 -178.59(18) . .
Fe4 Fe3 N3 C9 140.7(2) . .
N2 Fe3 N3 Fe1 4.57(7) . .
Cl3 Fe3 N3 Fe1 133.46(4) . .
S1 Fe3 N3 Fe1 -96.96(5) . .
Fe2 Fe3 N3 Fe1 -42.14(5) . .
Fe4 Fe3 N3 Fe1 -82.81(6) . .
N2 Fe3 N3 Fe4 87.38(7) . .
Cl3 Fe3 N3 Fe4 -143.73(4) . .
S1 Fe3 N3 Fe4 -14.15(6) . .
Fe1 Fe3 N3 Fe4 82.81(6) . .
Fe2 Fe3 N3 Fe4 40.67(5) . .
N2 Fe1 N3 C9 131.2(2) . .
N1 Fe1 N3 C9 -132.2(2) . .
Cl1 Fe1 N3 C9 -0.3(2) . .
Fe4 Fe1 N3 C9 -136.1(2) . .
Fe3 Fe1 N3 C9 135.7(2) . .
Fe2 Fe1 N3 C9 179.6(2) . .
N2 Fe1 N3 Fe3 -4.53(7) . .
N1 Fe1 N3 Fe3 92.06(7) . .
Cl1 Fe1 N3 Fe3 -136.02(4) . .
Fe4 Fe1 N3 Fe3 88.18(6) . .
Fe2 Fe1 N3 Fe3 43.83(5) . .
N2 Fe1 N3 Fe4 -92.71(7) . .
N1 Fe1 N3 Fe4 3.89(7) . .
Cl1 Fe1 N3 Fe4 135.80(4) . .
Fe3 Fe1 N3 Fe4 -88.18(6) . .
Fe2 Fe1 N3 Fe4 -44.35(5) . .
N1 Fe4 N3 C9 132.44(17) . .
Cl4 Fe4 N3 C9 2.29(19) . .
S1 Fe4 N3 C9 -126.21(17) . .
Fe1 Fe4 N3 C9 136.4(2) . .
Fe2 Fe4 N3 C9 178.97(17) . .
Fe3 Fe4 N3 C9 -140.4(2) . .
N1 Fe4 N3 Fe3 -87.16(7) . .
Cl4 Fe4 N3 Fe3 142.69(4) . .
S1 Fe4 N3 Fe3 14.19(6) . .
Fe1 Fe4 N3 Fe3 -83.23(6) . .
Fe2 Fe4 N3 Fe3 -40.63(5) . .
N1 Fe4 N3 Fe1 -3.94(7) . .
Cl4 Fe4 N3 Fe1 -134.08(5) . .
S1 Fe4 N3 Fe1 97.42(5) . .
Fe2 Fe4 N3 Fe1 42.59(5) . .
Fe3 Fe4 N3 Fe1 83.23(6) . .
Fe4 N1 C1 C2 55.1(3) . .
Fe2 N1 C1 C2 -176.26(16) . .
Fe1 N1 C1 C2 -60.5(3) . .
Fe4 N1 C1 C4 175.34(16) . .
Fe2 N1 C1 C4 -56.1(2) . .
Fe1 N1 C1 C4 59.7(3) . .
Fe4 N1 C1 C3 -64.6(3) . .
Fe2 N1 C1 C3 64.0(3) . .
Fe1 N1 C1 C3 179.73(19) . .
Fe3 N2 C5 C8 -58.6(2) . .
Fe2 N2 C5 C8 174.99(15) . .
Fe1 N2 C5 C8 57.8(2) . .
Fe3 N2 C5 C7 62.2(3) . .
Fe2 N2 C5 C7 -64.2(2) . .
Fe1 N2 C5 C7 178.60(16) . .
Fe3 N2 C5 C6 -178.68(16) . .
Fe2 N2 C5 C6 54.9(2) . .
Fe1 N2 C5 C6 -62.3(2) . .
Fe3 N3 C9 C10 57.4(3) . .
Fe1 N3 C9 C10 -60.0(3) . .
Fe4 N3 C9 C10 -177.35(16) . .
Fe3 N3 C9 C12 177.58(17) . .
Fe1 N3 C9 C12 60.2(3) . .
Fe4 N3 C9 C12 -57.1(3) . .
Fe3 N3 C9 C11 -62.7(3) . .
Fe1 N3 C9 C11 180.0(2) . .
Fe4 N3 C9 C11 62.6(3) . .
C13 N4 C13 C14 -51.91(16) 2_556 .
C15 N4 C13 C14 -171.73(19) . .
C15 N4 C13 C14 67.6(2) 2_556 .
C13 N4 C15 C16 175.02(18) 2_556 .
C13 N4 C15 C16 -63.4(2) . .
C15 N4 C15 C16 55.97(15) 2_556 .
C21 N5 C17 C18 -55.0(6) . .
C21 N5 C17 C18 117.8(7) 2_656 .
C19 N5 C17 C18 139(2) 2_656 .
C19 N5 C17 C18 172.6(6) . .
C17 N5 C17 C18 -12.2(4) 2_656 .
C23 N5 C17 C18 -119.5(6) 2_656 .
C23 N5 C17 C18 62.4(6) . .
C21 N5 C19 C20 54.5(6) . .
C21 N5 C19 C20 -131.4(5) 2_656 .
C19 N5 C19 C20 0.0 2_656 .
C17 N5 C19 C20 36(2) 2_656 .
C17 N5 C19 C20 -174.3(4) . .
C23 N5 C19 C20 114.8(5) 2_656 .
C23 N5 C19 C20 -63.8(5) . .
N5 C19 C20 C19 0.0 . 2_656
C21 N5 C21 C22 -88.3(10) 2_656 .
C19 N5 C21 C22 116.5(10) 2_656 .
C19 N5 C21 C22 64.6(10) . .
C17 N5 C21 C22 -119.3(11) 2_656 .
C17 N5 C21 C22 -61.1(10) . .
C23 N5 C21 C22 4.9(9) 2_656 .
C23 N5 C21 C22 -177.9(9) . .
C21 N5 C23 C24 178.6(9) . .
C21 N5 C23 C24 11.6(10) 2_656 .
C19 N5 C23 C24 -115.6(9) 2_656 .
C19 N5 C23 C24 -55.4(10) . .
C17 N5 C23 C24 134.3(10) 2_656 .
C17 N5 C23 C24 54.6(10) . .
C23 N5 C23 C24 -85.3(9) 2_656 .
