#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312226.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_4312226
loop_
_publ_author_name
'Richard D. Adams'
'Shaobin Miao'
_publ_section_title
;
 Metal Carbonyl Derivatives of Sulfur-Containing Quinones and
 Hydroquinones: Synthesis, Structures, and Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8414
_journal_page_last               8426
_journal_paper_doi               10.1021/ic048880w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C46 H36 Fe2 O7 P2 S2'
_chemical_formula_weight         938.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.392(2)
_cell_angle_beta                 95.320(3)
_cell_angle_gamma                93.468(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4928(3)
_cell_length_b                   12.9430(5)
_cell_length_c                   18.3092(9)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.17
_cell_volume                     2089.10(15)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20480
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0506
_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)+(0.0478P)²+0.5763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                6991
_reflns_number_total             9190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048880wsi20040816_124707.cif
_cod_data_source_block           miaoiiis
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4312226
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 0.78527(5) 0.83140(3) 0.25073(2) 0.02937(12) Uani 1 1 d . . .
Fe2 Fe 0.74182(5) 1.01935(3) 0.34213(2) 0.03090(12) Uani 1 1 d . . .
S1 S 0.95852(8) 0.97731(6) 0.30093(5) 0.03445(18) Uani 1 1 d . . .
S2 S 0.68250(8) 0.95985(6) 0.20909(4) 0.03124(18) Uani 1 1 d . . .
P1 P 0.87745(8) 0.71117(6) 0.14940(4) 0.02864(18) Uani 1 1 d . . .
P2 P 0.78299(8) 1.20562(6) 0.39670(4) 0.03054(18) Uani 1 1 d . . .
O1 O 0.5213(3) 0.6906(2) 0.21857(17) 0.0626(7) Uani 1 1 d . . .
O2 O 0.8619(4) 0.7397(2) 0.37086(16) 0.0777(9) Uani 1 1 d . . .
O3 O 0.4400(3) 0.9985(3) 0.35665(18) 0.0765(9) Uani 1 1 d . . .
O4 O 0.8131(4) 0.9859(3) 0.48935(16) 0.0804(10) Uani 1 1 d . . .
O12 O 0.6935(3) 1.0388(3) 0.06572(17) 0.0591(8) Uani 1 1 d . . .
O15 O 1.2144(3) 1.0801(3) 0.2394(2) 0.0591(8) Uani 1 1 d . . .
C1 C 0.6240(4) 0.7485(3) 0.23085(19) 0.0389(8) Uani 1 1 d . . .
C2 C 0.8380(4) 0.7761(3) 0.3232(2) 0.0447(8) Uani 1 1 d . . .
C3 C 0.5597(4) 1.0078(3) 0.3521(2) 0.0461(9) Uani 1 1 d . . .
C4 C 0.7864(4) 1.0000(3) 0.4317(2) 0.0457(9) Uani 1 1 d . . .
C10 C 0.9605(3) 1.0272(2) 0.22086(18) 0.0342(7) Uani 1 1 d . . .
C11 C 0.8289(3) 1.0180(2) 0.17677(18) 0.0335(7) Uani 1 1 d . . .
C12 C 0.8190(4) 1.0481(3) 0.11149(19) 0.0400(8) Uani 1 1 d . . .
C13 C 0.9422(4) 1.0864(3) 0.0898(2) 0.0493(9) Uani 1 1 d . . .
C14 C 1.0704(4) 1.0965(3) 0.1330(2) 0.0498(9) Uani 1 1 d . . .
C15 C 1.0814(4) 1.0680(3) 0.1997(2) 0.0434(8) Uani 1 1 d . . .
C20 C 0.9164(3) 0.5813(2) 0.16397(17) 0.0325(7) Uani 1 1 d . . .
C21 C 1.0414(4) 0.5339(3) 0.1463(2) 0.0404(8) Uani 1 1 d . . .
C22 C 1.0680(4) 0.4367(3) 0.1581(2) 0.0490(9) Uani 1 1 d . . .
C23 C 0.9694(5) 0.3850(3) 0.1875(2) 0.0514(10) Uani 1 1 d . . .
C24 C 0.8455(5) 0.4309(3) 0.2054(2) 0.0508(10) Uani 1 1 d . . .
C25 C 0.8193(4) 0.5284(3) 0.1950(2) 0.0434(8) Uani 1 1 d . . .
C26 C 1.0463(3) 0.7524(2) 0.12201(18) 0.0327(7) Uani 1 1 d . . .
C27 C 1.1592(4) 0.8011(3) 0.1805(2) 0.0433(8) Uani 1 1 d . . .
C28 C 1.2919(4) 0.8233(3) 0.1619(3) 0.0557(11) Uani 1 1 d . . .
C29 C 1.3152(4) 0.7981(3) 0.0850(3) 0.0573(11) Uani 1 1 d . . .
C30 C 1.2050(4) 0.7504(3) 0.0268(3) 0.0537(10) Uani 1 1 d . . .
C31 C 1.0713(4) 0.7285(3) 0.0448(2) 0.0433(8) Uani 1 1 d . . .
C32 C 0.7601(3) 0.6617(2) 0.05603(17) 0.0307(7) Uani 1 1 d . . .
C33 C 0.7214(4) 0.5508(3) 0.0140(2) 0.0424(8) Uani 1 1 d . . .
C34 C 0.6291(4) 0.5176(4) -0.0545(2) 0.0560(11) Uani 1 1 d . . .
C35 C 0.5747(4) 0.5948(4) -0.0809(2) 0.0563(11) Uani 1 1 d . . .
C36 C 0.6136(4) 0.7052(4) -0.0415(2) 0.0566(11) Uani 1 1 d . . .
C37 C 0.7049(4) 0.7385(3) 0.0272(2) 0.0461(9) Uani 1 1 d . . .
C40 C 0.7501(4) 1.2570(2) 0.49976(17) 0.0353(7) Uani 1 1 d . . .
C41 C 0.8507(4) 1.3228(3) 0.5604(2) 0.0510(9) Uani 1 1 d . . .
C42 C 0.8243(5) 1.3543(4) 0.6379(2) 0.0612(11) Uani 1 1 d . . .
C43 C 0.6974(5) 1.3220(4) 0.6561(2) 0.0590(11) Uani 1 1 d . . .
C44 C 0.5953(5) 1.2601(4) 0.5968(3) 0.0636(12) Uani 1 1 d . . .
C45 C 0.6207(4) 1.2273(3) 0.5192(2) 0.0538(10) Uani 1 1 d . . .
C46 C 0.9687(3) 1.2564(3) 0.40179(17) 0.0344(7) Uani 1 1 d . . .
C47 C 1.0719(4) 1.2137(3) 0.43919(19) 0.0406(8) Uani 1 1 d . . .
C48 C 1.2140(4) 1.2464(3) 0.4441(2) 0.0502(9) Uani 1 1 d . . .
C49 C 1.2574(5) 1.3205(4) 0.4108(3) 0.0602(11) Uani 1 1 d . . .
C50 C 1.1585(5) 1.3627(4) 0.3733(3) 0.0628(11) Uani 1 1 d . . .
C51 C 1.0144(4) 1.3319(3) 0.3690(2) 0.0522(10) Uani 1 1 d . . .
C52 C 0.6793(3) 1.2939(3) 0.35757(18) 0.0347(7) Uani 1 1 d . . .
C53 C 0.6838(4) 1.4078(3) 0.3989(2) 0.0497(9) Uani 1 1 d . . .
C54 C 0.6017(5) 1.4720(3) 0.3709(3) 0.0581(11) Uani 1 1 d . . .
C55 C 0.5108(4) 1.4255(3) 0.3026(2) 0.0545(10) Uani 1 1 d . . .
C56 C 0.5033(4) 1.3140(3) 0.2617(2) 0.0530(10) Uani 1 1 d . . .
C57 C 0.5879(4) 1.2486(3) 0.2891(2) 0.0414(8) Uani 1 1 d . . .
H12 H 0.626(5) 1.035(4) 0.085(3) 0.069(16) Uiso 1 1 d . . .
H13 H 0.936(4) 1.107(3) 0.046(2) 0.060(11) Uiso 1 1 d . . .
H14 H 1.155(4) 1.120(3) 0.116(2) 0.064(12) Uiso 1 1 d . . .
H15 H 1.206(4) 1.067(3) 0.2748(19) 0.025(10) Uiso 1 1 d . . .
H21 H 1.100(3) 0.567(3) 0.1254(18) 0.035(9) Uiso 1 1 d . . .
H22 H 1.155(4) 0.412(3) 0.149(2) 0.045(10) Uiso 1 1 d . . .
H23 H 0.987(4) 0.319(3) 0.192(2) 0.064(12) Uiso 1 1 d . . .
H24 H 0.784(4) 0.396(3) 0.220(2) 0.061(13) Uiso 1 1 d . . .
H25 H 0.736(4) 0.557(3) 0.2074(19) 0.048(10) Uiso 1 1 d . . .
H27 H 1.141(4) 0.806(3) 0.227(2) 0.045(10) Uiso 1 1 d . . .
H28 H 1.357(4) 0.853(3) 0.200(2) 0.044(10) Uiso 1 1 d . . .
H29 H 1.415(5) 0.809(3) 0.073(2) 0.082(14) Uiso 1 1 d . . .
H30 H 1.223(4) 0.731(3) -0.026(2) 0.058(11) Uiso 1 1 d . . .
H31 H 0.992(3) 0.689(3) 0.0013(19) 0.042(9) Uiso 1 1 d . . .
H33 H 0.752(4) 0.497(3) 0.033(2) 0.051(11) Uiso 1 1 d . . .
H34 H 0.604(4) 0.452(3) -0.078(2) 0.046(11) Uiso 1 1 d . . .
H35 H 0.517(4) 0.577(3) -0.122(2) 0.055(11) Uiso 1 1 d . . .
H36 H 0.577(4) 0.750(3) -0.059(2) 0.066(13) Uiso 1 1 d . . .
H37 H 0.733(3) 0.811(3) 0.0528(19) 0.039(9) Uiso 1 1 d . . .
H41 H 0.938(4) 1.342(3) 0.554(2) 0.045(10) Uiso 1 1 d . . .
H42 H 0.889(4) 1.395(3) 0.675(2) 0.060(12) Uiso 1 1 d . . .
H43 H 0.673(4) 1.340(3) 0.710(3) 0.084(14) Uiso 1 1 d . . .
H44 H 0.517(5) 1.241(4) 0.609(3) 0.079(15) Uiso 1 1 d . . .
H45 H 0.548(4) 1.180(4) 0.481(2) 0.077(14) Uiso 1 1 d . . .
H47 H 1.040(3) 1.165(3) 0.4616(19) 0.039(9) Uiso 1 1 d . . .
H48 H 1.272(4) 1.217(3) 0.468(2) 0.063(13) Uiso 1 1 d . . .
H49 H 1.351(5) 1.337(3) 0.413(2) 0.078(14) Uiso 1 1 d . . .
H50 H 1.182(4) 1.411(3) 0.347(2) 0.076(13) Uiso 1 1 d . . .
H51 H 0.958(4) 1.358(3) 0.343(2) 0.054(12) Uiso 1 1 d . . .
H53 H 0.742(4) 1.437(3) 0.441(2) 0.045(10) Uiso 1 1 d . . .
H54 H 0.609(4) 1.542(3) 0.395(2) 0.055(11) Uiso 1 1 d . . .
H55 H 0.454(4) 1.466(3) 0.284(2) 0.055(11) Uiso 1 1 d . . .
H56 H 0.438(4) 1.283(3) 0.215(2) 0.059(11) Uiso 1 1 d . . .
H57 H 0.582(4) 1.178(3) 0.263(2) 0.062(12) Uiso 1 1 d . . .
O90 O 0.4176(3) 0.0532(3) 0.0984(2) 0.0688(8) Uani 1 1 d . . .
H90 H 0.371(8) 0.022(6) 0.123(5) 0.18(4) Uiso 1 1 d . . .
H91 H 0.360(10) -0.004(8) 0.040(6) 0.28(5) Uiso 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Fe1 C2 88.24(16) . . ?
C1 Fe1 P1 93.02(11) . . ?
C2 Fe1 P1 98.54(11) . . ?
C1 Fe1 S2 91.95(11) . . ?
C2 Fe1 S2 152.75(11) . . ?
P1 Fe1 S2 108.66(3) . . ?
C1 Fe1 S1 162.94(11) . . ?
C2 Fe1 S1 92.61(12) . . ?
P1 Fe1 S1 103.69(3) . . ?
S2 Fe1 S1 79.57(3) . . ?
C1 Fe1 Fe2 106.29(11) . . ?
C2 Fe1 Fe2 97.18(11) . . ?
P1 Fe1 Fe2 155.40(3) . . ?
S2 Fe1 Fe2 56.69(2) . . ?
S1 Fe1 Fe2 56.69(2) . . ?
C3 Fe2 C4 91.10(17) . . ?
C3 Fe2 P2 97.91(12) . . ?
C4 Fe2 P2 93.52(11) . . ?
C3 Fe2 S2 88.60(11) . . ?
C4 Fe2 S2 154.02(11) . . ?
P2 Fe2 S2 112.25(3) . . ?
C3 Fe2 S1 161.38(11) . . ?
C4 Fe2 S1 93.17(12) . . ?
P2 Fe2 S1 99.91(3) . . ?
S2 Fe2 S1 79.69(3) . . ?
C3 Fe2 Fe1 104.61(11) . . ?
C4 Fe2 Fe1 98.40(11) . . ?
P2 Fe2 Fe1 154.21(3) . . ?
S2 Fe2 Fe1 56.77(2) . . ?
S1 Fe2 Fe1 56.83(2) . . ?
C10 S1 Fe2 102.45(11) . . ?
C10 S1 Fe1 101.45(10) . . ?
Fe2 S1 Fe1 66.48(3) . . ?
C11 S2 Fe2 103.22(10) . . ?
C11 S2 Fe1 101.85(10) . . ?
Fe2 S2 Fe1 66.54(2) . . ?
C26 P1 C32 103.15(14) . . ?
C26 P1 C20 101.18(14) . . ?
C32 P1 C20 102.73(14) . . ?
C26 P1 Fe1 119.28(10) . . ?
C32 P1 Fe1 114.68(10) . . ?
C20 P1 Fe1 113.64(10) . . ?
C46 P2 C40 103.05(15) . . ?
C46 P2 C52 105.23(14) . . ?
C40 P2 C52 101.26(14) . . ?
C46 P2 Fe2 113.15(10) . . ?
C40 P2 Fe2 111.85(10) . . ?
C52 P2 Fe2 120.35(11) . . ?
O1 C1 Fe1 177.0(3) . . ?
O2 C2 Fe1 175.0(4) . . ?
O3 C3 Fe2 178.2(3) . . ?
O4 C4 Fe2 178.6(4) . . ?
C15 C10 C11 120.0(3) . . ?
C15 C10 S1 124.4(3) . . ?
C11 C10 S1 115.5(2) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 S2 124.3(3) . . ?
C10 C11 S2 115.1(2) . . ?
O12 C12 C11 122.8(3) . . ?
O12 C12 C13 118.4(3) . . ?
C11 C12 C13 118.8(3) . . ?
C14 C13 C12 120.8(4) . . ?
C13 C14 C15 120.9(4) . . ?
O15 C15 C10 124.1(3) . . ?
O15 C15 C14 117.0(3) . . ?
C10 C15 C14 118.9(3) . . ?
C21 C20 C25 117.5(3) . . ?
C21 C20 P1 122.4(3) . . ?
C25 C20 P1 120.0(2) . . ?
C22 C21 C20 121.2(4) . . ?
C23 C22 C21 120.2(4) . . ?
C24 C23 C22 119.3(4) . . ?
C23 C24 C25 120.8(4) . . ?
C24 C25 C20 120.9(4) . . ?
C31 C26 C27 117.9(3) . . ?
C31 C26 P1 123.0(2) . . ?
C27 C26 P1 118.8(3) . . ?
C28 C27 C26 120.7(4) . . ?
C29 C28 C27 120.6(4) . . ?
C30 C29 C28 119.4(4) . . ?
C29 C30 C31 120.6(4) . . ?
C30 C31 C26 120.8(3) . . ?
C33 C32 C37 118.3(3) . . ?
C33 C32 P1 122.7(2) . . ?
C37 C32 P1 119.0(2) . . ?
C34 C33 C32 120.7(4) . . ?
C35 C34 C33 119.8(4) . . ?
C34 C35 C36 120.9(4) . . ?
C35 C36 C37 119.3(4) . . ?
C36 C37 C32 121.0(4) . . ?
C45 C40 C41 117.5(3) . . ?
C45 C40 P2 119.3(3) . . ?
C41 C40 P2 123.2(3) . . ?
C40 C41 C42 121.2(4) . . ?
C43 C42 C41 120.4(4) . . ?
C42 C43 C44 119.1(4) . . ?
C43 C44 C45 121.1(4) . . ?
C40 C45 C44 120.6(4) . . ?
C51 C46 C47 117.6(3) . . ?
C51 C46 P2 124.5(3) . . ?
C47 C46 P2 117.8(3) . . ?
C48 C47 C46 121.2(4) . . ?
C49 C48 C47 120.4(4) . . ?
C50 C49 C48 119.4(4) . . ?
C49 C50 C51 120.8(4) . . ?
C46 C51 C50 120.5(4) . . ?
C57 C52 C53 118.1(3) . . ?
C57 C52 P2 120.7(2) . . ?
C53 C52 P2 121.0(3) . . ?
C54 C53 C52 120.6(4) . . ?
C53 C54 C55 120.5(4) . . ?
C56 C55 C54 119.9(4) . . ?
C55 C56 C57 119.9(4) . . ?
C52 C57 C56 120.9(3) . . ?
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 C1 1.747(4) . ?
Fe1 C2 1.762(3) . ?
Fe1 P1 2.2546(9) . ?
Fe1 S2 2.2888(8) . ?
Fe1 S1 2.2914(9) . ?
Fe1 Fe2 2.5102(6) . ?
Fe2 C3 1.758(4) . ?
Fe2 C4 1.762(4) . ?
Fe2 P2 2.2579(9) . ?
Fe2 S2 2.2867(8) . ?
Fe2 S1 2.2878(9) . ?
S1 C10 1.797(3) . ?
S2 C11 1.784(3) . ?
P1 C26 1.827(3) . ?
P1 C32 1.836(3) . ?
P1 C20 1.845(3) . ?
P2 C46 1.826(3) . ?
P2 C40 1.833(3) . ?
P2 C52 1.835(3) . ?
O1 C1 1.147(4) . ?
O2 C2 1.140(4) . ?
O3 C3 1.150(4) . ?
O4 C4 1.140(4) . ?
O12 C12 1.366(4) . ?
O15 C15 1.368(4) . ?
C10 C15 1.377(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.377(4) . ?
C12 C13 1.387(5) . ?
C13 C14 1.362(5) . ?
C14 C15 1.391(5) . ?
C20 C21 1.382(4) . ?
C20 C25 1.390(5) . ?
C21 C22 1.382(5) . ?
C22 C23 1.371(5) . ?
C23 C24 1.366(6) . ?
C24 C25 1.374(5) . ?
C26 C31 1.385(4) . ?
C26 C27 1.389(4) . ?
C27 C28 1.375(5) . ?
C28 C29 1.372(6) . ?
C29 C30 1.367(6) . ?
C30 C31 1.378(5) . ?
C32 C33 1.379(4) . ?
C32 C37 1.385(4) . ?
C33 C34 1.379(5) . ?
C34 C35 1.361(6) . ?
C35 C36 1.366(6) . ?
C36 C37 1.377(5) . ?
C40 C45 1.379(5) . ?
C40 C41 1.384(5) . ?
C41 C42 1.385(5) . ?
C42 C43 1.358(6) . ?
C43 C44 1.365(6) . ?
C44 C45 1.384(5) . ?
C46 C51 1.382(5) . ?
C46 C47 1.393(4) . ?
C47 C48 1.374(5) . ?
C48 C49 1.367(6) . ?
C49 C50 1.362(6) . ?
C50 C51 1.389(6) . ?
C52 C57 1.376(4) . ?
C52 C53 1.398(5) . ?
C53 C54 1.365(5) . ?
C54 C55 1.373(6) . ?
C55 C56 1.368(5) . ?
C56 C57 1.385(5) . ?
