#------------------------------------------------------------------------------
#$Date: 2021-11-17 10:28:26 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270713 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565277.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_1565277
loop_
_publ_author_name
'Agarwal, Tashika'
'Kaur-Ghumaan, Sandeep'
_publ_section_title
;
 Mono- and dinuclear mimics of the [FeFe] hydrogenase enzyme featuring
 bis(monothiolato) and 1,3,5-triaza-7-phosphaadamantane ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119442
_journal_paper_doi               10.1016/j.ica.2020.119442
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety         'C20 H14 Fe2 O6 S2'
_chemical_formula_sum            'C20 H14 Fe2 O6 S2'
_chemical_formula_weight         526.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                105.228(4)
_cell_angle_beta                 103.008(3)
_cell_angle_gamma                100.239(3)
_cell_formula_units_Z            4
_cell_length_a                   12.3222(4)
_cell_length_b                   13.9057(6)
_cell_length_c                   14.1617(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2207.70(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32657
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.507
_diffrn_reflns_theta_min         3.324
_exptl_absorpt_coefficient_mu    1.536
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1064
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0404P)²+0.0662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7455
_reflns_number_total             10720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2207.70(15)
_cod_database_code               1565277
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C01J(H01M,H01N,H01O), C01M(H01P,H01Q,H01R), C01N(H01A,H01B,H01C), C01O(H01E,
 H01F,H01J)
2.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00X(H00X), C00Z(H00Z),
 C010(H010), C016(H016), C017(H017), C019(H019), C01D(H01D), C01G(H01G),
 C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.86487(4) 0.61322(3) 0.37202(3) 0.02919(12) Uani 1 1 d . . . . .
Fe02 Fe 0.79811(4) 0.29902(3) 0.86639(3) 0.02910(12) Uani 1 1 d . . . . .
Fe03 Fe 0.64625(4) 0.16033(3) 0.72404(3) 0.02952(12) Uani 1 1 d . . . . .
Fe04 Fe 0.76530(4) 0.64340(3) 0.50996(3) 0.03133(13) Uani 1 1 d . . . . .
S005 S 0.70909(7) 0.14931(6) 0.88218(6) 0.02609(18) Uani 1 1 d . . . . .
S006 S 0.68892(7) 0.64488(6) 0.35029(6) 0.02841(18) Uani 1 1 d . . . . .
S007 S 0.83784(7) 0.18076(6) 0.74180(6) 0.03012(19) Uani 1 1 d . . . . .
S008 S 0.90367(7) 0.76711(6) 0.49679(6) 0.0330(2) Uani 1 1 d . . . . .
O009 O 0.5334(2) -0.0539(2) 0.5962(2) 0.0524(7) Uani 1 1 d . . . . .
O00A O 0.7852(2) 0.38856(19) 0.2932(2) 0.0558(7) Uani 1 1 d . . . . .
O00B O 0.8989(2) 0.6409(2) 0.1810(2) 0.0588(8) Uani 1 1 d . . . . .
O00C O 0.8531(2) 0.44571(19) 0.7579(2) 0.0558(7) Uani 1 1 d . . . . .
O00D O 0.6186(2) 0.7484(2) 0.6162(2) 0.0592(8) Uani 1 1 d . . . . .
O00E O 0.6355(2) 0.4321(2) 0.4704(2) 0.0601(8) Uani 1 1 d . . . . .
O00F O 0.4486(2) 0.2318(2) 0.7715(2) 0.0627(8) Uani 1 1 d . . . . .
O00G O 1.0950(2) 0.5999(2) 0.4723(2) 0.0585(8) Uani 1 1 d . . . . .
O00H O 0.6608(3) 0.4187(2) 0.9681(2) 0.0622(8) Uani 1 1 d . . . . .
O00I O 0.9402(3) 0.6339(2) 0.6838(2) 0.0631(8) Uani 1 1 d . . . . .
O00J O 0.6344(3) 0.2556(2) 0.5611(2) 0.0682(9) Uani 1 1 d . . . . .
O00K O 1.0065(3) 0.3762(2) 1.0408(2) 0.0712(9) Uani 1 1 d . . . . .
C00L C 0.8986(3) 0.0898(2) 0.7922(2) 0.0275(7) Uani 1 1 d . . . . .
C00M C 0.6091(3) 0.1554(2) 0.9561(2) 0.0266(7) Uani 1 1 d . . . . .
C00N C 0.5704(3) 0.5389(2) 0.2707(2) 0.0291(7) Uani 1 1 d . . . . .
C00O C 1.0080(3) 0.1245(3) 0.8599(2) 0.0358(8) Uani 1 1 d . . . . .
H00O H 1.045370 0.194181 0.882583 0.043 Uiso 1 1 calc R . . . .
C00P C 0.6482(3) 0.2098(2) 1.0594(2) 0.0311(7) Uani 1 1 d . . . . .
H00P H 0.723087 0.251012 1.088125 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.8453(3) -0.0134(3) 0.7590(3) 0.0368(8) Uani 1 1 d . . . . .
H00Q H 0.772012 -0.037650 0.712986 0.044 Uiso 1 1 calc R . . . .
C00R C 0.4970(3) 0.0943(2) 0.9147(2) 0.0314(7) Uani 1 1 d . . . . .
H00R H 0.470251 0.056966 0.845453 0.038 Uiso 1 1 calc R . . . .
C00S C 0.8533(3) 0.8625(2) 0.4480(2) 0.0302(7) Uani 1 1 d . . . . .
C00T C 0.5772(3) 0.0289(3) 0.6466(3) 0.0357(8) Uani 1 1 d . . . . .
C00U C 0.6760(3) 0.7085(3) 0.5757(3) 0.0402(9) Uani 1 1 d . . . . .
C00V C 0.4629(3) 0.1411(3) 1.0793(3) 0.0356(8) Uani 1 1 d . . . . .
C00W C 0.8325(3) 0.3901(3) 0.8009(3) 0.0383(8) Uani 1 1 d . . . . .
C00X C 0.9004(3) -0.0817(3) 0.7938(3) 0.0362(8) Uani 1 1 d . . . . .
H00X H 0.862643 -0.151253 0.771196 0.043 Uiso 1 1 calc R . . . .
C00Y C 0.8901(3) 0.6339(3) 0.2574(3) 0.0378(8) Uani 1 1 d . . . . .
C00Z C 0.4249(3) 0.0889(3) 0.9765(3) 0.0378(8) Uani 1 1 d . . . . .
H00Z H 0.349368 0.049117 0.947843 0.045 Uiso 1 1 calc R . . . .
C010 C 1.0618(3) 0.0555(3) 0.8940(3) 0.0394(9) Uani 1 1 d . . . . .
H010 H 1.134990 0.079849 0.940113 0.047 Uiso 1 1 calc R . . . .
C011 C 1.0058(3) 0.6043(3) 0.4327(3) 0.0375(8) Uani 1 1 d . . . . .
C012 C 0.8137(3) 0.4760(3) 0.3230(3) 0.0367(8) Uani 1 1 d . . . . .
C013 C 0.7970(3) 1.0263(2) 0.3840(3) 0.0366(8) Uani 1 1 d . . . . .
C014 C 0.9271(3) 0.3446(3) 0.9724(3) 0.0425(9) Uani 1 1 d . . . . .
C015 C 0.6857(3) 0.5142(3) 0.4857(3) 0.0399(8) Uani 1 1 d . . . . .
C016 C 0.4721(3) 0.5171(3) 0.3005(3) 0.0414(9) Uani 1 1 d . . . . .
H016 H 0.470712 0.550831 0.366129 0.050 Uiso 1 1 calc R . . . .
C017 C 0.5747(3) 0.2023(3) 1.1196(3) 0.0390(8) Uani 1 1 d . . . . .
H017 H 0.601102 0.239190 1.188953 0.047 Uiso 1 1 calc R . . . .
C018 C 0.6387(3) 0.2174(3) 0.6230(3) 0.0418(9) Uani 1 1 d . . . . .
C019 C 0.7699(3) 0.9069(3) 0.4783(3) 0.0404(9) Uani 1 1 d . . . . .
H019 H 0.731906 0.882388 0.520311 0.048 Uiso 1 1 calc R . . . .
C01A C 0.3739(3) 0.3938(3) 0.1327(3) 0.0428(9) Uani 1 1 d . . . . .
C01B C 0.5240(3) 0.2026(3) 0.7512(3) 0.0422(9) Uani 1 1 d . . . . .
C01C C 0.7134(3) 0.3717(3) 0.9278(3) 0.0395(8) Uani 1 1 d . . . . .
C01D C 0.3754(3) 0.4444(3) 0.2315(3) 0.0452(9) Uani 1 1 d . . . . .
H01D H 0.309614 0.429188 0.252132 0.054 Uiso 1 1 calc R . . . .
C01E C 1.0092(3) -0.0490(3) 0.8609(2) 0.0342(8) Uani 1 1 d . . . . .
C01F C 0.8717(3) 0.6376(3) 0.6168(3) 0.0427(9) Uani 1 1 d . . . . .
C01G C 0.5701(3) 0.4881(3) 0.1721(3) 0.0382(8) Uani 1 1 d . . . . .
H01G H 0.635922 0.502511 0.151397 0.046 Uiso 1 1 calc R . . . .
C01H C 0.4729(3) 0.4167(3) 0.1047(3) 0.0437(9) Uani 1 1 d . . . . .
H01H H 0.474265 0.383202 0.039023 0.052 Uiso 1 1 calc R . . . .
C01I C 0.9082(3) 0.9000(3) 0.3861(3) 0.0474(10) Uani 1 1 d . . . . .
H01I H 0.964893 0.871107 0.365318 0.057 Uiso 1 1 calc R . . . .
C01J C 1.0700(3) -0.1239(3) 0.8963(3) 0.0511(10) Uani 1 1 d . . . . .
H01M H 1.144611 -0.087069 0.942578 0.077 Uiso 1 1 calc R . . . .
H01N H 1.025630 -0.159193 0.930393 0.077 Uiso 1 1 calc R . . . .
H01O H 1.078588 -0.173107 0.838352 0.077 Uiso 1 1 calc R . . . .
C01K C 0.7430(3) 0.9875(3) 0.4463(3) 0.0443(9) Uani 1 1 d . . . . .
H01K H 0.686653 1.016556 0.467495 0.053 Uiso 1 1 calc R . . . .
C01L C 0.8795(4) 0.9809(3) 0.3544(3) 0.0492(10) Uani 1 1 d . . . . .
H01L H 0.917183 1.005067 0.311996 0.059 Uiso 1 1 calc R . . . .
C01M C 0.3861(3) 0.1316(3) 1.1483(3) 0.0508(10) Uani 1 1 d . . . . .
H01P H 0.427354 0.173494 1.217187 0.076 Uiso 1 1 calc R . . . .
H01Q H 0.318636 0.154351 1.125594 0.076 Uiso 1 1 calc R . . . .
H01R H 0.363900 0.061035 1.145821 0.076 Uiso 1 1 calc R . . . .
C01N C 0.7662(3) 1.1140(3) 0.3484(3) 0.0552(11) Uani 1 1 d . . . . .
H01A H 0.707312 1.135715 0.376606 0.083 Uiso 1 1 calc R . . . .
H01B H 0.833207 1.170658 0.370942 0.083 Uiso 1 1 calc R . . . .
H01C H 0.738585 1.091443 0.275233 0.083 Uiso 1 1 calc R . . . .
C01O C 0.2663(3) 0.3193(3) 0.0563(3) 0.0648(13) Uani 1 1 d . . . . .
H01E H 0.206005 0.312466 0.088640 0.097 Uiso 1 1 calc R . . . .
H01F H 0.242935 0.344653 0.000131 0.097 Uiso 1 1 calc R . . . .
H01J H 0.281633 0.253323 0.031692 0.097 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'
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
S006 Fe01 Fe04 55.99(2) . .
S006 Fe01 S008 78.65(3) . .
S008 Fe01 Fe04 56.34(3) . .
C00Y Fe01 Fe04 150.37(11) . .
C00Y Fe01 S006 97.34(11) . .
C00Y Fe01 S008 110.14(11) . .
C011 Fe01 Fe04 105.61(11) . .
C011 Fe01 S006 160.99(11) . .
C011 Fe01 S008 86.85(11) . .
C011 Fe01 C00Y 99.19(16) . .
C012 Fe01 Fe04 97.81(11) . .
C012 Fe01 S006 95.70(11) . .
C012 Fe01 S008 152.20(11) . .
C012 Fe01 C00Y 97.54(15) . .
C012 Fe01 C011 91.40(15) . .
S005 Fe02 Fe03 56.17(2) . .
S005 Fe02 S007 78.57(3) . .
S007 Fe02 Fe03 56.55(3) . .
C00W Fe02 Fe03 100.17(11) . .
C00W Fe02 S005 156.29(12) . .
C00W Fe02 S007 86.75(11) . .
C00W Fe02 C014 98.46(17) . .
C014 Fe02 Fe03 152.96(12) . .
C014 Fe02 S005 103.33(12) . .
C014 Fe02 S007 105.44(11) . .
C01C Fe02 Fe03 101.65(12) . .
C01C Fe02 S005 93.84(11) . .
C01C Fe02 S007 157.56(12) . .
C01C Fe02 C00W 92.75(15) . .
C01C Fe02 C014 96.83(16) . .
S005 Fe03 Fe02 56.59(2) . .
S005 Fe03 S007 78.95(3) . .
S007 Fe03 Fe02 56.83(2) . .
C00T Fe03 Fe02 154.21(10) . .
C00T Fe03 S005 103.60(10) . .
C00T Fe03 S007 106.46(11) . .
C00T Fe03 C018 98.30(15) . .
C018 Fe03 Fe02 100.37(11) . .
C018 Fe03 S005 156.96(12) . .
C018 Fe03 S007 88.10(12) . .
C01B Fe03 Fe02 97.34(12) . .
C01B Fe03 S005 92.19(11) . .
C01B Fe03 S007 153.41(12) . .
C01B Fe03 C00T 99.96(16) . .
C01B Fe03 C018 91.02(16) . .
S006 Fe04 Fe01 56.21(2) . .
S006 Fe04 S008 78.91(3) . .
S008 Fe04 Fe01 56.59(3) . .
C00U Fe04 Fe01 151.58(11) . .
C00U Fe04 S006 100.24(11) . .
C00U Fe04 S008 107.10(12) . .
C015 Fe04 Fe01 99.65(11) . .
C015 Fe04 S006 93.84(11) . .
C015 Fe04 S008 155.23(12) . .
C015 Fe04 C00U 97.47(16) . .
C015 Fe04 C01F 92.05(16) . .
C01F Fe04 Fe01 101.67(12) . .
C01F Fe04 S006 157.78(12) . .
C01F Fe04 S008 86.84(12) . .
C01F Fe04 C00U 100.20(16) . .
Fe03 S005 Fe02 67.25(3) . .
C00M S005 Fe02 117.32(10) . .
C00M S005 Fe03 115.97(10) . .
Fe04 S006 Fe01 67.80(3) . .
C00N S006 Fe01 116.00(10) . .
C00N S006 Fe04 116.54(11) . .
Fe03 S007 Fe02 66.62(3) . .
C00L S007 Fe02 110.78(10) . .
C00L S007 Fe03 114.39(11) . .
Fe04 S008 Fe01 67.07(3) . .
C00S S008 Fe01 112.13(11) . .
C00S S008 Fe04 115.58(11) . .
C00O C00L S007 118.1(2) . .
C00Q C00L S007 122.5(2) . .
C00Q C00L C00O 119.1(3) . .
C00P C00M S005 119.3(2) . .
C00P C00M C00R 119.5(3) . .
C00R C00M S005 120.5(2) . .
C016 C00N S006 120.4(3) . .
C016 C00N C01G 119.2(3) . .
C01G C00N S006 119.6(2) . .
C00L C00O H00O 120.0 . .
C00L C00O C010 120.0(3) . .
C010 C00O H00O 120.0 . .
C00M C00P H00P 120.3 . .
C00M C00P C017 119.3(3) . .
C017 C00P H00P 120.3 . .
C00L C00Q H00Q 119.9 . .
C00L C00Q C00X 120.2(3) . .
C00X C00Q H00Q 119.9 . .
C00M C00R H00R 120.0 . .
C00Z C00R C00M 120.0(3) . .
C00Z C00R H00R 120.0 . .
C019 C00S S008 122.6(3) . .
C01I C00S S008 118.1(3) . .
C01I C00S C019 118.9(3) . .
O009 C00T Fe03 178.8(3) . .
O00D C00U Fe04 179.0(4) . .
C00Z C00V C017 118.2(3) . .
C00Z C00V C01M 121.5(3) . .
C017 C00V C01M 120.3(3) . .
O00C C00W Fe02 178.6(3) . .
C00Q C00X H00X 119.2 . .
C01E C00X C00Q 121.7(3) . .
C01E C00X H00X 119.2 . .
O00B C00Y Fe01 174.8(3) . .
C00R C00Z H00Z 119.4 . .
C00V C00Z C00R 121.2(3) . .
C00V C00Z H00Z 119.4 . .
C00O C010 H010 119.2 . .
C00O C010 C01E 121.6(3) . .
C01E C010 H010 119.2 . .
O00G C011 Fe01 179.0(3) . .
O00A C012 Fe01 177.5(3) . .
C01K C013 C01N 121.7(3) . .
C01L C013 C01K 117.1(3) . .
C01L C013 C01N 121.2(3) . .
O00K C014 Fe02 177.4(3) . .
O00E C015 Fe04 179.7(4) . .
C00N C016 H016 120.4 . .
C00N C016 C01D 119.3(3) . .
C01D C016 H016 120.4 . .
C00P C017 C00V 121.8(3) . .
C00P C017 H017 119.1 . .
C00V C017 H017 119.1 . .
O00J C018 Fe03 178.3(3) . .
C00S C019 H019 120.0 . .
C01K C019 C00S 120.1(3) . .
C01K C019 H019 120.0 . .
C01D C01A C01O 121.5(4) . .
C01H C01A C01D 117.8(3) . .
C01H C01A C01O 120.6(4) . .
O00F C01B Fe03 177.7(4) . .
O00H C01C Fe02 179.0(4) . .
C016 C01D H01D 119.0 . .
C01A C01D C016 121.9(3) . .
C01A C01D H01D 119.0 . .
C00X C01E C010 117.4(3) . .
C00X C01E C01J 121.5(3) . .
C010 C01E C01J 121.1(3) . .
O00I C01F Fe04 179.1(3) . .
C00N C01G H01G 119.8 . .
C01H C01G C00N 120.5(3) . .
C01H C01G H01G 119.8 . .
C01A C01H C01G 121.3(3) . .
C01A C01H H01H 119.4 . .
C01G C01H H01H 119.4 . .
C00S C01I H01I 119.9 . .
C00S C01I C01L 120.2(3) . .
C01L C01I H01I 119.9 . .
C01E C01J H01M 109.5 . .
C01E C01J H01N 109.5 . .
C01E C01J H01O 109.5 . .
H01M C01J H01N 109.5 . .
H01M C01J H01O 109.5 . .
H01N C01J H01O 109.5 . .
C013 C01K C019 122.0(3) . .
C013 C01K H01K 119.0 . .
C019 C01K H01K 119.0 . .
C013 C01L C01I 121.8(3) . .
C013 C01L H01L 119.1 . .
C01I C01L H01L 119.1 . .
C00V C01M H01P 109.5 . .
C00V C01M H01Q 109.5 . .
C00V C01M H01R 109.5 . .
H01P C01M H01Q 109.5 . .
H01P C01M H01R 109.5 . .
H01Q C01M H01R 109.5 . .
C013 C01N H01A 109.5 . .
C013 C01N H01B 109.5 . .
C013 C01N H01C 109.5 . .
H01A C01N H01B 109.5 . .
H01A C01N H01C 109.5 . .
H01B C01N H01C 109.5 . .
C01A C01O H01E 109.5 . .
C01A C01O H01F 109.5 . .
C01A C01O H01J 109.5 . .
H01E C01O H01F 109.5 . .
H01E C01O H01J 109.5 . .
H01F C01O H01J 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe01 Fe04 2.5158(6) .
Fe01 S006 2.2582(9) .
Fe01 S008 2.2803(9) .
Fe01 C00Y 1.804(4) .
Fe01 C011 1.798(4) .
Fe01 C012 1.789(4) .
Fe02 Fe03 2.5023(7) .
Fe02 S005 2.2650(9) .
Fe02 S007 2.2820(9) .
Fe02 C00W 1.802(4) .
Fe02 C014 1.803(4) .
Fe02 C01C 1.786(4) .
Fe03 S005 2.2540(9) .
Fe03 S007 2.2746(9) .
Fe03 C00T 1.800(4) .
Fe03 C018 1.802(4) .
Fe03 C01B 1.794(4) .
Fe04 S006 2.2522(9) .
Fe04 S008 2.2738(10) .
Fe04 C00U 1.808(4) .
Fe04 C015 1.790(4) .
Fe04 C01F 1.796(4) .
S005 C00M 1.786(3) .
S006 C00N 1.788(3) .
S007 C00L 1.800(3) .
S008 C00S 1.790(3) .
O009 C00T 1.139(4) .
O00A C012 1.136(4) .
O00B C00Y 1.139(4) .
O00C C00W 1.132(4) .
O00D C00U 1.137(4) .
O00E C015 1.137(4) .
O00F C01B 1.141(4) .
O00G C011 1.135(4) .
O00H C01C 1.138(4) .
O00I C01F 1.138(4) .
O00J C018 1.136(4) .
O00K C014 1.134(4) .
C00L C00O 1.383(4) .
C00L C00Q 1.372(4) .
C00M C00P 1.385(4) .
C00M C00R 1.390(4) .
C00N C016 1.379(4) .
C00N C01G 1.388(4) .
C00O H00O 0.9300 .
C00O C010 1.386(4) .
C00P H00P 0.9300 .
C00P C017 1.386(4) .
C00Q H00Q 0.9300 .
C00Q C00X 1.390(4) .
C00R H00R 0.9300 .
C00R C00Z 1.387(4) .
C00S C019 1.380(4) .
C00S C01I 1.371(4) .
C00V C00Z 1.372(5) .
C00V C017 1.387(5) .
C00V C01M 1.518(4) .
C00X H00X 0.9300 .
C00X C01E 1.375(4) .
C00Z H00Z 0.9300 .
C010 H010 0.9300 .
C010 C01E 1.387(5) .
C013 C01K 1.378(5) .
C013 C01L 1.374(5) .
C013 C01N 1.513(5) .
C016 H016 0.9300 .
C016 C01D 1.389(5) .
C017 H017 0.9300 .
C019 H019 0.9300 .
C019 C01K 1.380(5) .
C01A C01D 1.386(5) .
C01A C01H 1.376(5) .
C01A C01O 1.509(5) .
C01D H01D 0.9300 .
C01E C01J 1.510(4) .
C01G H01G 0.9300 .
C01G C01H 1.377(4) .
C01H H01H 0.9300 .
C01I H01I 0.9300 .
C01I C01L 1.389(5) .
C01J H01M 0.9600 .
C01J H01N 0.9600 .
C01J H01O 0.9600 .
C01K H01K 0.9300 .
C01L H01L 0.9300 .
C01M H01P 0.9600 .
C01M H01Q 0.9600 .
C01M H01R 0.9600 .
C01N H01A 0.9600 .
C01N H01B 0.9600 .
C01N H01C 0.9600 .
C01O H01E 0.9600 .
C01O H01F 0.9600 .
C01O H01J 0.9600 .
