#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304764.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_4304764
loop_
_publ_author_name
'Michael T. Mock'
'Codrina V. Popescu'
'Glenn P. A. Yap'
'William G. Dougherty'
'Charles G. Riordan'
_publ_section_title
;
Monovalent Iron in a Sulfur-Rich Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1889
_journal_page_last               1891
_journal_paper_doi               10.1021/ic7023378
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C41 H68 N4 S3 B Fe, 0.5(C5 H12)'
_chemical_formula_sum            'C43.5 H74 B Fe N4 S3'
_chemical_formula_weight         815.91
_chemical_name_systematic
; 
 ? 
;
_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                 103.623(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.193(8)
_cell_length_b                   12.235(3)
_cell_length_c                   19.800(4)
_cell_measurement_reflns_used    876
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.26
_cell_volume                     9698(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_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  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42178
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
Void space analysis consistent with four molecules of
cocrystallized pentane solvent molecules per
unit cell.
;
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0853P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                5928
_reflns_number_total             8556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7023378-file001_7.cif
_cod_data_source_block           char176s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9699(3)
_cod_original_formula_sum        'C43.50 H74 B Fe N4 S3'
_cod_database_code               4304764
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 0.132350(13) 0.13299(4) 0.16223(3) 0.02733(17) Uani 1 1 d . . .
B1 B 0.06966(11) -0.0075(3) 0.0132(2) 0.0267(9) Uani 1 1 d . . .
N1 N 0.17460(8) 0.0956(3) 0.22540(17) 0.0343(8) Uani 1 1 d . . .
N2 N 0.18860(9) 0.1734(3) 0.26909(19) 0.0444(9) Uani 1 1 d . . .
N3 N 0.17147(8) 0.2671(3) 0.26343(19) 0.0424(9) Uani 1 1 d . . .
N4 N 0.14305(8) 0.2670(3) 0.21596(18) 0.0349(8) Uani 1 1 d . . .
S1 S 0.12242(3) 0.15145(8) 0.04354(5) 0.0322(2) Uani 1 1 d . . .
S2 S 0.08098(2) 0.05719(7) 0.15913(5) 0.0254(2) Uani 1 1 d . . .
S3 S 0.04381(3) 0.15662(8) -0.08859(5) 0.0366(3) Uani 1 1 d . . .
C1 C 0.02740(11) -0.1221(3) -0.0844(2) 0.0381(10) Uani 1 1 d . . .
H1A H 0.0136 -0.0609 -0.0918 0.046 Uiso 1 1 calc R . .
C2 C 0.01686(12) -0.2160(3) -0.1236(2) 0.0489(12) Uani 1 1 d . . .
H2A H -0.0034 -0.2168 -0.1565 0.059 Uiso 1 1 calc R . .
C3 C 0.03682(14) -0.3068(4) -0.1131(3) 0.0567(14) Uani 1 1 d . . .
H3A H 0.0301 -0.3697 -0.1389 0.068 Uiso 1 1 calc R . .
C4 C 0.06640(14) -0.3055(3) -0.0652(3) 0.0541(13) Uani 1 1 d . . .
H4A H 0.0799 -0.3672 -0.0577 0.065 Uiso 1 1 calc R . .
C5 C 0.07612(11) -0.2102(3) -0.0273(2) 0.0364(10) Uani 1 1 d . . .
H5A H 0.0965 -0.2101 0.0051 0.044 Uiso 1 1 calc R . .
C6 C 0.05714(10) -0.1155(3) -0.03530(19) 0.0320(9) Uani 1 1 d . . .
C7 C 0.10722(10) 0.0240(3) 0.0032(2) 0.0336(9) Uani 1 1 d . . .
H7A H 0.1065 0.0281 -0.0460 0.040 Uiso 1 1 calc R . .
H7B H 0.1227 -0.0338 0.0230 0.040 Uiso 1 1 calc R . .
C8 C 0.15891(11) 0.1930(4) 0.0095(2) 0.0458(12) Uani 1 1 d . . .
C9 C 0.14632(12) 0.2257(4) -0.0649(2) 0.0531(13) Uani 1 1 d . . .
H9A H 0.1649 0.2449 -0.0842 0.080 Uiso 1 1 calc R . .
H9B H 0.1317 0.2874 -0.0676 0.080 Uiso 1 1 calc R . .
H9C H 0.1344 0.1657 -0.0905 0.080 Uiso 1 1 calc R . .
C10 C 0.18353(14) 0.1003(6) 0.0154(4) 0.111(3) Uani 1 1 d . . .
H10A H 0.2018 0.1224 -0.0040 0.167 Uiso 1 1 calc R . .
H10B H 0.1726 0.0380 -0.0095 0.167 Uiso 1 1 calc R . .
H10C H 0.1918 0.0815 0.0634 0.167 Uiso 1 1 calc R . .
C11 C 0.17379(18) 0.2887(6) 0.0534(3) 0.126(4) Uani 1 1 d . . .
H11A H 0.1943 0.3095 0.0419 0.190 Uiso 1 1 calc R . .
H11B H 0.1781 0.2688 0.1016 0.190 Uiso 1 1 calc R . .
H11C H 0.1584 0.3489 0.0447 0.190 Uiso 1 1 calc R . .
C12 C 0.07070(10) -0.0482(3) 0.09292(18) 0.0285(9) Uani 1 1 d . . .
H12A H 0.0870 -0.1066 0.1049 0.034 Uiso 1 1 calc R . .
H12B H 0.0490 -0.0784 0.0938 0.034 Uiso 1 1 calc R . .
C13 C 0.07509(10) -0.0021(3) 0.24191(18) 0.0276(8) Uani 1 1 d . . .
C14 C 0.08935(13) 0.0811(4) 0.2983(2) 0.0501(12) Uani 1 1 d . . .
H14A H 0.0851 0.0573 0.3417 0.075 Uiso 1 1 calc R . .
H14B H 0.0789 0.1507 0.2859 0.075 Uiso 1 1 calc R . .
H14C H 0.1130 0.0876 0.3029 0.075 Uiso 1 1 calc R . .
C15 C 0.09256(11) -0.1112(3) 0.2572(2) 0.0424(11) Uani 1 1 d . . .
H15A H 0.0887 -0.1404 0.2996 0.064 Uiso 1 1 calc R . .
H15B H 0.1161 -0.1016 0.2619 0.064 Uiso 1 1 calc R . .
H15C H 0.0840 -0.1609 0.2197 0.064 Uiso 1 1 calc R . .
C16 C 0.03819(10) -0.0160(4) 0.2342(2) 0.0420(11) Uani 1 1 d . . .
H16A H 0.0341 -0.0419 0.2772 0.063 Uiso 1 1 calc R . .
H16B H 0.0297 -0.0678 0.1980 0.063 Uiso 1 1 calc R . .
H16C H 0.0272 0.0531 0.2225 0.063 Uiso 1 1 calc R . .
C17 C 0.04452(10) 0.0970(3) -0.00504(19) 0.0288(9) Uani 1 1 d . . .
H17A H 0.0514 0.1522 0.0306 0.035 Uiso 1 1 calc R . .
H17B H 0.0221 0.0738 -0.0042 0.035 Uiso 1 1 calc R . .
C18 C 0.02702(11) 0.2963(3) -0.0864(2) 0.0368(10) Uani 1 1 d . . .
C19 C -0.00657(13) 0.2937(4) -0.0692(3) 0.0768(19) Uani 1 1 d . . .
H19A H -0.0141 0.3672 -0.0651 0.115 Uiso 1 1 calc R . .
H19B H -0.0049 0.2559 -0.0261 0.115 Uiso 1 1 calc R . .
H19C H -0.0222 0.2565 -0.1055 0.115 Uiso 1 1 calc R . .
C20 C 0.02411(16) 0.3392(4) -0.1586(3) 0.0690(16) Uani 1 1 d . . .
H20A H 0.0163 0.4134 -0.1612 0.104 Uiso 1 1 calc R . .
H20B H 0.0086 0.2951 -0.1911 0.104 Uiso 1 1 calc R . .
H20C H 0.0456 0.3367 -0.1696 0.104 Uiso 1 1 calc R . .
C21 C 0.05099(15) 0.3657(4) -0.0341(3) 0.0775(19) Uani 1 1 d . . .
H21A H 0.0427 0.4393 -0.0358 0.116 Uiso 1 1 calc R . .
H21B H 0.0725 0.3656 -0.0450 0.116 Uiso 1 1 calc R . .
H21C H 0.0530 0.3364 0.0117 0.116 Uiso 1 1 calc R . .
C24 C 0.17683(10) -0.0913(3) 0.1849(2) 0.0400(10) Uani 1 1 d . . .
H24A H 0.1740 -0.0647 0.1378 0.048 Uiso 1 1 calc R . .
H24B H 0.1549 -0.1046 0.1932 0.048 Uiso 1 1 calc R . .
C25 C 0.19707(11) -0.1987(4) 0.1940(3) 0.0501(12) Uani 1 1 d . . .
H25A H 0.1852 -0.2537 0.1615 0.060 Uiso 1 1 calc R . .
C26 C 0.23092(13) -0.1766(4) 0.1791(3) 0.0614(14) Uani 1 1 d . . .
H26A H 0.2280 -0.1506 0.1317 0.074 Uiso 1 1 calc R . .
H26B H 0.2438 -0.2437 0.1839 0.074 Uiso 1 1 calc R . .
C27 C 0.24967(11) -0.0903(4) 0.2300(3) 0.0590(14) Uani 1 1 d . . .
H27A H 0.2716 -0.0764 0.2206 0.071 Uiso 1 1 calc R . .
C28 C 0.25383(12) -0.1322(4) 0.3032(3) 0.0690(16) Uani 1 1 d . . .
H28A H 0.2659 -0.0787 0.3357 0.083 Uiso 1 1 calc R . .
H28B H 0.2669 -0.1990 0.3089 0.083 Uiso 1 1 calc R . .
C29 C 0.21992(12) -0.1547(4) 0.3192(3) 0.0568(13) Uani 1 1 d . . .
H29A H 0.2231 -0.1815 0.3669 0.068 Uiso 1 1 calc R . .
C30 C 0.19981(12) -0.0464(4) 0.3105(2) 0.0485(12) Uani 1 1 d . . .
H30A H 0.1783 -0.0583 0.3210 0.058 Uiso 1 1 calc R . .
H30B H 0.2118 0.0081 0.3424 0.058 Uiso 1 1 calc R . .
C31 C 0.19497(10) -0.0060(3) 0.2358(2) 0.0382(10) Uani 1 1 d . . .
C32 C 0.20106(13) -0.2391(4) 0.2686(3) 0.0588(14) Uani 1 1 d . . .
H32A H 0.1792 -0.2516 0.2777 0.071 Uiso 1 1 calc R . .
H32B H 0.2132 -0.3077 0.2748 0.071 Uiso 1 1 calc R . .
C33 C 0.22946(11) 0.0151(3) 0.2220(3) 0.0492(12) Uani 1 1 d . . .
H33A H 0.2269 0.0436 0.1753 0.059 Uiso 1 1 calc R . .
H33B H 0.2412 0.0693 0.2545 0.059 Uiso 1 1 calc R . .
C34 C 0.09334(11) 0.3667(3) 0.1581(2) 0.0455(11) Uani 1 1 d . . .
H34A H 0.0799 0.3049 0.1658 0.055 Uiso 1 1 calc R . .
H34B H 0.0993 0.3561 0.1140 0.055 Uiso 1 1 calc R . .
C35 C 0.07298(12) 0.4729(3) 0.1557(3) 0.0503(12) Uani 1 1 d . . .
H35A H 0.0526 0.4684 0.1185 0.060 Uiso 1 1 calc R . .
C36 C 0.06400(13) 0.4883(4) 0.2252(3) 0.0612(14) Uani 1 1 d . . .
H36A H 0.0512 0.5550 0.2243 0.073 Uiso 1 1 calc R . .
H36B H 0.0503 0.4277 0.2335 0.073 Uiso 1 1 calc R . .
C37 C 0.09523(13) 0.4943(3) 0.2833(3) 0.0552(13) Uani 1 1 d . . .
H37A H 0.0890 0.5044 0.3277 0.066 Uiso 1 1 calc R . .
C38 C 0.11630(14) 0.5897(4) 0.2707(3) 0.0599(14) Uani 1 1 d . . .
H38A H 0.1365 0.5937 0.3077 0.072 Uiso 1 1 calc R . .
H38B H 0.1040 0.6572 0.2707 0.072 Uiso 1 1 calc R . .
C39 C 0.12556(12) 0.5758(3) 0.2008(3) 0.0529(13) Uani 1 1 d . . .
H39A H 0.1390 0.6383 0.1927 0.063 Uiso 1 1 calc R . .
C40 C 0.14606(12) 0.4702(3) 0.2034(3) 0.0480(12) Uani 1 1 d . . .
H40A H 0.1661 0.4746 0.2406 0.058 Uiso 1 1 calc R . .
H40B H 0.1527 0.4607 0.1599 0.058 Uiso 1 1 calc R . .
C41 C 0.12456(10) 0.3725(3) 0.2156(2) 0.0337(9) Uani 1 1 d . . .
C42 C 0.09416(13) 0.5688(4) 0.1425(3) 0.0594(14) Uani 1 1 d . . .
H42A H 0.1002 0.5591 0.0984 0.071 Uiso 1 1 calc R . .
H42B H 0.0815 0.6361 0.1404 0.071 Uiso 1 1 calc R . .
C43 C 0.11513(12) 0.3876(3) 0.2856(2) 0.0470(12) Uani 1 1 d . . .
H43A H 0.1352 0.3907 0.3228 0.056 Uiso 1 1 calc R . .
H43B H 0.1017 0.3262 0.2942 0.056 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'
B B 0.0013 0.0007 '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'
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 N4 78.07(14) . . ?
N1 Fe1 S2 126.99(10) . . ?
N4 Fe1 S2 116.28(10) . . ?
N1 Fe1 S1 126.69(11) . . ?
N4 Fe1 S1 116.01(10) . . ?
S2 Fe1 S1 94.09(4) . . ?
C17 B1 C6 113.9(3) . . ?
C17 B1 C12 108.8(3) . . ?
C6 B1 C12 104.5(3) . . ?
C17 B1 C7 110.8(3) . . ?
C6 B1 C7 106.9(3) . . ?
C12 B1 C7 111.9(3) . . ?
N2 N1 C31 111.5(3) . . ?
N2 N1 Fe1 116.0(3) . . ?
C31 N1 Fe1 132.6(3) . . ?
N1 N2 N3 114.9(3) . . ?
N4 N3 N2 114.9(3) . . ?
N3 N4 C41 111.6(3) . . ?
N3 N4 Fe1 116.1(2) . . ?
C41 N4 Fe1 132.3(3) . . ?
C7 S1 C8 107.7(2) . . ?
C7 S1 Fe1 109.17(13) . . ?
C8 S1 Fe1 115.68(14) . . ?
C12 S2 C13 107.60(16) . . ?
C12 S2 Fe1 111.26(13) . . ?
C13 S2 Fe1 116.38(12) . . ?
C17 S3 C18 106.17(18) . . ?
C6 C1 C2 123.3(4) . . ?
C3 C2 C1 119.1(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 118.9(4) . . ?
C6 C5 C4 123.8(4) . . ?
C1 C6 C5 114.6(4) . . ?
C1 C6 B1 124.4(3) . . ?
C5 C6 B1 121.0(4) . . ?
B1 C7 S1 112.8(3) . . ?
C9 C8 C11 111.2(5) . . ?
C9 C8 C10 110.4(4) . . ?
C11 C8 C10 111.5(6) . . ?
C9 C8 S1 107.9(3) . . ?
C11 C8 S1 105.0(3) . . ?
C10 C8 S1 110.7(3) . . ?
B1 C12 S2 115.2(2) . . ?
C16 C13 C15 110.1(3) . . ?
C16 C13 C14 110.9(3) . . ?
C15 C13 C14 111.1(3) . . ?
C16 C13 S2 107.1(3) . . ?
C15 C13 S2 111.5(3) . . ?
C14 C13 S2 106.1(3) . . ?
B1 C17 S3 113.2(3) . . ?
C20 C18 C19 110.6(4) . . ?
C20 C18 C21 110.4(4) . . ?
C19 C18 C21 110.1(5) . . ?
C20 C18 S3 104.4(3) . . ?
C19 C18 S3 110.9(3) . . ?
C21 C18 S3 110.4(3) . . ?
C31 C24 C25 109.9(4) . . ?
C26 C25 C32 110.6(4) . . ?
C26 C25 C24 108.8(4) . . ?
C32 C25 C24 108.7(4) . . ?
C25 C26 C27 109.7(4) . . ?
C28 C27 C33 108.9(4) . . ?
C28 C27 C26 108.8(4) . . ?
C33 C27 C26 109.6(4) . . ?
C27 C28 C29 111.0(4) . . ?
C32 C29 C28 109.6(4) . . ?
C32 C29 C30 109.3(4) . . ?
C28 C29 C30 108.3(4) . . ?
C31 C30 C29 109.2(4) . . ?
N1 C31 C24 108.0(3) . . ?
N1 C31 C30 110.2(3) . . ?
C24 C31 C30 110.6(4) . . ?
N1 C31 C33 110.6(3) . . ?
C24 C31 C33 109.3(4) . . ?
C30 C31 C33 108.2(4) . . ?
C29 C32 C25 109.8(4) . . ?
C27 C33 C31 110.3(4) . . ?
C41 C34 C35 110.2(3) . . ?
C36 C35 C42 109.4(4) . . ?
C36 C35 C34 108.8(4) . . ?
C42 C35 C34 109.0(4) . . ?
C37 C36 C35 110.5(4) . . ?
C38 C37 C36 109.3(4) . . ?
C38 C37 C43 109.7(4) . . ?
C36 C37 C43 109.4(4) . . ?
C37 C38 C39 109.8(4) . . ?
C42 C39 C38 110.1(4) . . ?
C42 C39 C40 109.9(4) . . ?
C38 C39 C40 108.4(4) . . ?
C39 C40 C41 109.0(4) . . ?
N4 C41 C34 107.8(3) . . ?
N4 C41 C43 109.6(3) . . ?
C34 C41 C43 109.6(4) . . ?
N4 C41 C40 111.0(3) . . ?
C34 C41 C40 109.7(4) . . ?
C43 C41 C40 109.0(3) . . ?
C39 C42 C35 109.5(4) . . ?
C41 C43 C37 108.9(4) . . ?
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 1.943(3) . ?
Fe1 N4 1.947(3) . ?
Fe1 S2 2.2979(11) . ?
Fe1 S1 2.2997(12) . ?
B1 C17 1.631(5) . ?
B1 C6 1.644(5) . ?
B1 C12 1.646(5) . ?
B1 C7 1.651(6) . ?
N1 N2 1.324(4) . ?
N1 C31 1.487(5) . ?
N2 N3 1.337(5) . ?
N3 N4 1.317(4) . ?
N4 C41 1.498(5) . ?
S1 C7 1.797(4) . ?
S1 C8 1.857(4) . ?
S2 C12 1.816(4) . ?
S2 C13 1.860(4) . ?
S3 C17 1.802(4) . ?
S3 C18 1.848(4) . ?
C1 C6 1.375(6) . ?
C1 C2 1.398(5) . ?
C2 C3 1.368(7) . ?
C3 C4 1.357(7) . ?
C4 C5 1.393(5) . ?
C5 C6 1.386(5) . ?
C8 C9 1.496(6) . ?
C8 C11 1.499(7) . ?
C8 C10 1.507(8) . ?
C13 C16 1.501(5) . ?
C13 C15 1.513(5) . ?
C13 C14 1.523(5) . ?
C18 C20 1.500(6) . ?
C18 C19 1.501(6) . ?
C18 C21 1.513(6) . ?
C24 C31 1.519(6) . ?
C24 C25 1.543(6) . ?
C25 C26 1.516(7) . ?
C25 C32 1.529(7) . ?
C26 C27 1.536(7) . ?
C27 C28 1.509(8) . ?
C27 C33 1.523(6) . ?
C28 C29 1.528(7) . ?
C29 C32 1.519(7) . ?
C29 C30 1.550(6) . ?
C30 C31 1.527(6) . ?
C31 C33 1.531(6) . ?
C34 C41 1.505(6) . ?
C34 C35 1.542(5) . ?
C35 C36 1.519(7) . ?
C35 C42 1.521(7) . ?
C36 C37 1.512(7) . ?
C37 C38 1.510(7) . ?
C37 C43 1.537(6) . ?
C38 C39 1.530(7) . ?
C39 C42 1.519(6) . ?
C39 C40 1.538(6) . ?
C40 C41 1.541(6) . ?
C41 C43 1.535(6) . ?
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
N4 Fe1 N1 N2 -0.8(3) . . . . ?
S2 Fe1 N1 N2 -114.8(3) . . . . ?
S1 Fe1 N1 N2 112.9(3) . . . . ?
N4 Fe1 N1 C31 178.4(4) . . . . ?
S2 Fe1 N1 C31 64.3(4) . . . . ?
S1 Fe1 N1 C31 -67.9(4) . . . . ?
C31 N1 N2 N3 -179.2(3) . . . . ?
Fe1 N1 N2 N3 0.1(5) . . . . ?
N1 N2 N3 N4 1.0(5) . . . . ?
N2 N3 N4 C41 176.9(3) . . . . ?
N2 N3 N4 Fe1 -1.6(5) . . . . ?
N1 Fe1 N4 N3 1.3(3) . . . . ?
S2 Fe1 N4 N3 126.8(3) . . . . ?
S1 Fe1 N4 N3 -123.9(3) . . . . ?
N1 Fe1 N4 C41 -176.9(4) . . . . ?
S2 Fe1 N4 C41 -51.3(4) . . . . ?
S1 Fe1 N4 C41 57.9(4) . . . . ?
N1 Fe1 S1 C7 93.88(19) . . . . ?
N4 Fe1 S1 C7 -171.72(18) . . . . ?
S2 Fe1 S1 C7 -49.79(15) . . . . ?
N1 Fe1 S1 C8 -27.7(2) . . . . ?
N4 Fe1 S1 C8 66.7(2) . . . . ?
S2 Fe1 S1 C8 -171.40(18) . . . . ?
N1 Fe1 S2 C12 -97.77(18) . . . . ?
N4 Fe1 S2 C12 167.45(17) . . . . ?
S1 Fe1 S2 C12 45.74(13) . . . . ?
N1 Fe1 S2 C13 25.94(19) . . . . ?
N4 Fe1 S2 C13 -68.84(18) . . . . ?
S1 Fe1 S2 C13 169.45(14) . . . . ?
C6 C1 C2 C3 0.3(7) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C2 C1 C6 C5 -0.2(6) . . . . ?
C2 C1 C6 B1 -178.1(4) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C4 C5 C6 B1 177.8(4) . . . . ?
C17 B1 C6 C1 -3.7(5) . . . . ?
C12 B1 C6 C1 114.9(4) . . . . ?
C7 B1 C6 C1 -126.4(4) . . . . ?
C17 B1 C6 C5 178.5(3) . . . . ?
C12 B1 C6 C5 -62.9(5) . . . . ?
C7 B1 C6 C5 55.8(5) . . . . ?
C17 B1 C7 S1 47.5(4) . . . . ?
C6 B1 C7 S1 172.1(3) . . . . ?
C12 B1 C7 S1 -74.0(3) . . . . ?
C8 S1 C7 B1 -165.7(3) . . . . ?
Fe1 S1 C7 B1 68.0(3) . . . . ?
C7 S1 C8 C9 70.5(4) . . . . ?
Fe1 S1 C8 C9 -167.1(3) . . . . ?
C7 S1 C8 C11 -170.8(4) . . . . ?
Fe1 S1 C8 C11 -48.4(5) . . . . ?
C7 S1 C8 C10 -50.4(5) . . . . ?
Fe1 S1 C8 C10 72.0(4) . . . . ?
C17 B1 C12 S2 -53.8(4) . . . . ?
C6 B1 C12 S2 -175.8(3) . . . . ?
C7 B1 C12 S2 68.8(4) . . . . ?
C13 S2 C12 B1 172.5(3) . . . . ?
Fe1 S2 C12 B1 -58.9(3) . . . . ?
C12 S2 C13 C16 -70.8(3) . . . . ?
Fe1 S2 C13 C16 163.7(2) . . . . ?
C12 S2 C13 C15 49.7(3) . . . . ?
Fe1 S2 C13 C15 -75.9(3) . . . . ?
C12 S2 C13 C14 170.8(3) . . . . ?
Fe1 S2 C13 C14 45.2(3) . . . . ?
C6 B1 C17 S3 -68.7(4) . . . . ?
C12 B1 C17 S3 175.2(2) . . . . ?
C7 B1 C17 S3 51.9(4) . . . . ?
C18 S3 C17 B1 -160.3(3) . . . . ?
C17 S3 C18 C20 -175.3(3) . . . . ?
C17 S3 C18 C19 -56.2(4) . . . . ?
C17 S3 C18 C21 66.1(4) . . . . ?
C31 C24 C25 C26 -60.9(5) . . . . ?
C31 C24 C25 C32 59.6(5) . . . . ?
C32 C25 C26 C27 -59.1(5) . . . . ?
C24 C25 C26 C27 60.2(5) . . . . ?
C25 C26 C27 C28 59.3(5) . . . . ?
C25 C26 C27 C33 -59.7(5) . . . . ?
C33 C27 C28 C29 59.7(5) . . . . ?
C26 C27 C28 C29 -59.8(5) . . . . ?
C27 C28 C29 C32 59.5(5) . . . . ?
C27 C28 C29 C30 -59.7(6) . . . . ?
C32 C29 C30 C31 -59.2(5) . . . . ?
C28 C29 C30 C31 60.2(5) . . . . ?
N2 N1 C31 C24 178.8(3) . . . . ?
Fe1 N1 C31 C24 -0.4(5) . . . . ?
N2 N1 C31 C30 57.9(4) . . . . ?
Fe1 N1 C31 C30 -121.3(4) . . . . ?
N2 N1 C31 C33 -61.7(5) . . . . ?
Fe1 N1 C31 C33 119.1(4) . . . . ?
C25 C24 C31 N1 -179.8(3) . . . . ?
C25 C24 C31 C30 -59.2(5) . . . . ?
C25 C24 C31 C33 59.8(5) . . . . ?
C29 C30 C31 N1 177.8(3) . . . . ?
C29 C30 C31 C24 58.5(5) . . . . ?
C29 C30 C31 C33 -61.2(5) . . . . ?
C28 C29 C32 C25 -57.5(5) . . . . ?
C30 C29 C32 C25 61.1(5) . . . . ?
C26 C25 C32 C29 58.3(5) . . . . ?
C24 C25 C32 C29 -61.0(5) . . . . ?
C28 C27 C33 C31 -60.2(5) . . . . ?
C26 C27 C33 C31 58.7(5) . . . . ?
N1 C31 C33 C27 -177.8(4) . . . . ?
C24 C31 C33 C27 -59.0(5) . . . . ?
C30 C31 C33 C27 61.4(5) . . . . ?
C41 C34 C35 C36 -59.1(5) . . . . ?
C41 C34 C35 C42 60.1(5) . . . . ?
C42 C35 C36 C37 -59.9(5) . . . . ?
C34 C35 C36 C37 59.1(5) . . . . ?
C35 C36 C37 C38 60.0(5) . . . . ?
C35 C36 C37 C43 -60.3(5) . . . . ?
C36 C37 C38 C39 -59.0(5) . . . . ?
C43 C37 C38 C39 61.1(5) . . . . ?
C37 C38 C39 C42 59.0(5) . . . . ?
C37 C38 C39 C40 -61.3(5) . . . . ?
C42 C39 C40 C41 -59.4(5) . . . . ?
C38 C39 C40 C41 61.1(5) . . . . ?
N3 N4 C41 C34 177.6(3) . . . . ?
Fe1 N4 C41 C34 -4.2(5) . . . . ?
N3 N4 C41 C43 -63.1(4) . . . . ?
Fe1 N4 C41 C43 115.1(4) . . . . ?
N3 N4 C41 C40 57.4(4) . . . . ?
Fe1 N4 C41 C40 -124.4(3) . . . . ?
C35 C34 C41 N4 179.3(4) . . . . ?
C35 C34 C41 C43 60.1(5) . . . . ?
C35 C34 C41 C40 -59.6(5) . . . . ?
C39 C40 C41 N4 178.0(3) . . . . ?
C39 C40 C41 C34 58.9(5) . . . . ?
C39 C40 C41 C43 -61.2(5) . . . . ?
C38 C39 C42 C35 -58.7(5) . . . . ?
C40 C39 C42 C35 60.6(5) . . . . ?
C36 C35 C42 C39 58.8(5) . . . . ?
C34 C35 C42 C39 -60.1(5) . . . . ?
N4 C41 C43 C37 -178.2(4) . . . . ?
C34 C41 C43 C37 -60.0(5) . . . . ?
C40 C41 C43 C37 60.1(5) . . . . ?
C38 C37 C43 C41 -60.2(5) . . . . ?
C36 C37 C43 C41 59.8(5) . . . . ?
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 0.250 0.152 0.500 442.6 75.1
2 0.250 -0.171 1.000 442.6 75.4
3 0.750 -0.207 0.500 442.6 75.1
4 0.750 0.185 1.000 442.6 75.4
