#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:38:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180347 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/16/7201699.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_7201699
loop_
_publ_author_name
'Li, Ping'
'Wang, Mei'
'Chen, Lin'
'Wang, Ning'
'Zhang, Tingting'
'Sun, Licheng'
_publ_section_title
;
 Supramolecular self-assembly of a [2Fe2S] complex with a hydrophilic
 phosphine ligand
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              267
_journal_paper_doi               10.1039/b713159c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C11 H15 Fe2 O8 P S2'
_chemical_formula_sum            'C11 H15 Fe2 O8 P S2'
_chemical_formula_weight         482.02
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Aug 20 20:27:18 2007'
_audit_creation_method           SHELXL-97
_audit_update_record
;
?

2007-08-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.353(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.926(7)
_cell_length_b                   16.448(13)
_cell_length_c                   12.652(10)
_cell_measurement_reflns_used    5797
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.48
_cell_volume                     1842(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8597
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  0.9446
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0339
_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)+(0.0617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                3993
_reflns_number_total             4225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713159c.txt
_cod_data_source_block           good
_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        1842(2)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7201699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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 0.14955(9) 0.20573(5) 0.68425(7) 0.0452(2) Uani 1 1 d . . .
Fe2 Fe 0.31022(8) 0.30393(4) 0.59120(6) 0.03488(18) Uani 1 1 d . . .
Fe3 Fe 0.59096(8) 0.84431(5) 0.57560(6) 0.03865(19) Uani 1 1 d . . .
Fe4 Fe 0.86582(8) 0.81915(4) 0.64361(6) 0.03484(18) Uani 1 1 d . . .
S1 S 0.17224(17) 0.20313(9) 0.50902(13) 0.0453(3) Uani 1 1 d . . .
S2 S 0.40357(17) 0.20808(8) 0.70726(12) 0.0411(3) Uani 1 1 d . . .
S3 S 0.76388(15) 0.94312(8) 0.61553(12) 0.0396(3) Uani 1 1 d . A .
S4 S 0.76032(17) 0.79252(9) 0.47659(12) 0.0441(3) Uani 1 1 d . A .
P1 P 0.41526(16) 0.39822(8) 0.70106(10) 0.0337(3) Uani 1 1 d . . .
P2 P 0.90940(17) 0.68894(8) 0.67618(13) 0.0402(3) Uani 1 1 d . . .
O1 O 0.1035(8) 0.0339(3) 0.7266(6) 0.0929(19) Uani 1 1 d . . .
O2 O -0.1604(8) 0.2566(6) 0.6194(8) 0.127(3) Uani 1 1 d . . .
O3 O 0.1418(8) 0.2635(4) 0.9017(5) 0.093(2) Uani 1 1 d . . .
O4 O 0.0701(8) 0.4189(4) 0.5249(6) 0.094(2) Uani 1 1 d . . .
O5 O 0.5020(9) 0.3275(3) 0.4236(5) 0.088(2) Uani 1 1 d . . .
O6 O 0.3567(6) 0.5000(3) 0.8636(4) 0.0611(12) Uani 1 1 d . . .
H6 H 0.4521 0.5098 0.8522 0.080 Uiso 1 1 d R . .
O7 O 0.5200(6) 0.4944(3) 0.5569(4) 0.0623(12) Uani 1 1 d . . .
H7 H 0.5913 0.5298 0.5679 0.080 Uiso 1 1 d R . .
O8 O 0.6746(6) 0.4348(4) 0.8298(6) 0.0839(17) Uani 1 1 d . . .
H8 H 0.7140 0.4758 0.7964 0.080 Uiso 1 1 d R . .
O9 O 0.3577(7) 0.9204(3) 0.4243(5) 0.0847(18) Uani 1 1 d . . .
O10 O 0.4827(7) 0.8946(6) 0.7719(5) 0.113(3) Uani 1 1 d . . .
O11 O 0.4374(7) 0.6882(3) 0.5789(7) 0.096(3) Uani 1 1 d . . .
O12 O 0.8395(9) 0.8424(4) 0.8682(5) 0.098(2) Uani 1 1 d . . .
O13 O 1.1789(6) 0.8604(4) 0.6318(8) 0.110(3) Uani 1 1 d . . .
O14 O 0.8391(9) 0.5590(4) 0.7895(8) 0.125(3) Uani 1 1 d U . .
H14 H 0.9339 0.5480 0.7834 0.080 Uiso 1 1 d R . .
O15 O 0.7346(6) 0.6012(3) 0.5301(5) 0.0748(15) Uani 1 1 d . . .
H15 H 0.7212 0.5919 0.4598 0.080 Uiso 1 1 d R . .
O16 O 1.1240(7) 0.5858(3) 0.7665(6) 0.0835(17) Uani 1 1 d . . .
H16 H 1.1813 0.5673 0.8171 0.080 Uiso 1 1 d R . .
C1 C 0.1191(8) 0.1010(4) 0.7093(6) 0.0582(16) Uani 1 1 d . . .
C2 C -0.0410(10) 0.2386(6) 0.6448(8) 0.079(2) Uani 1 1 d . . .
C3 C 0.1502(9) 0.2406(4) 0.8169(6) 0.0640(19) Uani 1 1 d . . .
C4 C 0.1649(8) 0.3736(4) 0.5491(5) 0.0533(15) Uani 1 1 d . . .
C5 C 0.4325(8) 0.3197(4) 0.4937(5) 0.0507(16) Uani 1 1 d . . .
C6 C 0.3201(7) 0.4226(3) 0.8188(5) 0.0438(13) Uani 1 1 d . . .
H6A H 0.2117 0.4198 0.7984 0.053 Uiso 1 1 calc R . .
H6B H 0.3469 0.3815 0.8729 0.053 Uiso 1 1 calc R . .
C7 C 0.4321(8) 0.4994(3) 0.6432(6) 0.0495(14) Uani 1 1 d . . .
H7A H 0.3325 0.5205 0.6177 0.059 Uiso 1 1 calc R . .
H7B H 0.4800 0.5363 0.6971 0.059 Uiso 1 1 calc R . .
C8 C 0.6120(7) 0.3770(4) 0.7550(6) 0.0511(14) Uani 1 1 d . . .
H8A H 0.6171 0.3239 0.7884 0.061 Uiso 1 1 calc R . .
H8B H 0.6725 0.3751 0.6966 0.061 Uiso 1 1 calc R . .
C9 C 0.2848(9) 0.1157(4) 0.4780(6) 0.0638(19) Uani 1 1 d . . .
H9A H 0.2386 0.0670 0.5027 0.077 Uiso 1 1 calc R . .
H9B H 0.2797 0.1116 0.4012 0.077 Uiso 1 1 calc R . .
C10 C 0.4488(8) 0.1167(5) 0.5249(7) 0.0642(19) Uani 1 1 d . . .
H10A H 0.4970 0.0682 0.5016 0.077 Uiso 1 1 calc R . .
H10B H 0.4969 0.1633 0.4964 0.077 Uiso 1 1 calc R . .
C11 C 0.4768(8) 0.1205(4) 0.6438(7) 0.0611(18) Uani 1 1 d . . .
H11A H 0.5850 0.1183 0.6650 0.073 Uiso 1 1 calc R . .
H11B H 0.4337 0.0721 0.6717 0.073 Uiso 1 1 calc R . .
C12 C 0.4491(7) 0.8916(4) 0.4826(6) 0.0506(15) Uani 1 1 d . . .
C13 C 0.5217(7) 0.8731(5) 0.6962(6) 0.0628(18) Uani 1 1 d . . .
C14 C 0.5015(7) 0.7482(5) 0.5774(7) 0.0631(19) Uani 1 1 d . . .
C15 C 0.8554(8) 0.8347(4) 0.7811(5) 0.0541(17) Uani 1 1 d . . .
C16 C 1.0576(7) 0.8425(4) 0.6356(7) 0.0589(18) Uani 1 1 d . . .
C17 C 0.8199(9) 0.9916(4) 0.4977(6) 0.0624(18) Uani 1 1 d . . .
H17A H 0.9155 1.0174 0.5185 0.075 Uiso 1 1 d R A .
H17B H 0.7480 1.0340 0.4778 0.075 Uiso 1 1 d R . .
C18 C 0.7680(17) 0.9519(8) 0.3947(10) 0.072(4) Uani 0.65(2) 1 d P A 1
H18A H 0.6585 0.9542 0.3833 0.087 Uiso 0.65(2) 1 calc PR A 1
H18B H 0.8046 0.9836 0.3387 0.087 Uiso 0.65(2) 1 calc PR A 1
C18A C 0.8963(9) 0.9457(4) 0.4251(5) 0.048(6) Uani 0.35(2) 1 d P A 2
H18C H 0.9954 0.9307 0.4605 0.058 Uiso 0.35(2) 1 calc PR A 2
H18D H 0.9111 0.9801 0.3650 0.058 Uiso 0.35(2) 1 calc PR A 2
C19 C 0.8133(9) 0.8677(4) 0.3826(5) 0.0643(19) Uani 1 1 d R . .
H19A H 0.7374 0.8656 0.3216 0.077 Uiso 1 1 d R . .
H19B H 0.9057 0.8494 0.3592 0.077 Uiso 1 1 d R . .
C20 C 0.8001(8) 0.6401(5) 0.7725(7) 0.0653(19) Uani 1 1 d U . .
H20A H 0.8174 0.6691 0.8397 0.078 Uiso 1 1 calc R . .
H20B H 0.6934 0.6438 0.7464 0.078 Uiso 1 1 calc R . .
C21 C 0.8920(8) 0.6149(4) 0.5667(6) 0.0576(17) Uani 1 1 d . . .
H21A H 0.9424 0.6354 0.5086 0.069 Uiso 1 1 calc R . .
H21B H 0.9398 0.5642 0.5912 0.069 Uiso 1 1 calc R . .
C22 C 1.1028(8) 0.6683(4) 0.7387(7) 0.0576(17) Uani 1 1 d . . .
H22A H 1.1733 0.6835 0.6898 0.069 Uiso 1 1 calc R . .
H22B H 1.1244 0.7015 0.8022 0.069 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'
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
C3 Fe1 C1 97.3(3) . . ?
C3 Fe1 C2 93.1(4) . . ?
C1 Fe1 C2 100.4(4) . . ?
C3 Fe1 S2 89.5(3) . . ?
C1 Fe1 S2 99.7(2) . . ?
C2 Fe1 S2 159.3(3) . . ?
C3 Fe1 S1 161.4(2) . . ?
C1 Fe1 S1 101.1(2) . . ?
C2 Fe1 S1 86.2(3) . . ?
S2 Fe1 S1 84.93(6) . . ?
C3 Fe1 Fe2 107.4(2) . . ?
C1 Fe1 Fe2 143.6(2) . . ?
C2 Fe1 Fe2 104.5(3) . . ?
S2 Fe1 Fe2 55.31(5) . . ?
S1 Fe1 Fe2 55.25(5) . . ?
C4 Fe2 C5 100.9(3) . . ?
C4 Fe2 P1 88.3(2) . . ?
C5 Fe2 P1 94.9(2) . . ?
C4 Fe2 S1 90.1(2) . . ?
C5 Fe2 S1 97.9(2) . . ?
P1 Fe2 S1 167.20(6) . . ?
C4 Fe2 S2 148.6(2) . . ?
C5 Fe2 S2 110.5(2) . . ?
P1 Fe2 S2 89.39(8) . . ?
S1 Fe2 S2 85.39(8) . . ?
C4 Fe2 Fe1 96.7(2) . . ?
C5 Fe2 Fe1 148.3(2) . . ?
P1 Fe2 Fe1 111.91(7) . . ?
S1 Fe2 Fe1 55.69(7) . . ?
S2 Fe2 Fe1 55.60(6) . . ?
C14 Fe3 C13 91.1(4) . . ?
C14 Fe3 C12 96.5(3) . . ?
C13 Fe3 C12 98.8(3) . . ?
C14 Fe3 S4 90.3(3) . . ?
C13 Fe3 S4 155.3(2) . . ?
C12 Fe3 S4 105.5(2) . . ?
C14 Fe3 S3 159.6(3) . . ?
C13 Fe3 S3 85.4(3) . . ?
C12 Fe3 S3 103.9(2) . . ?
S4 Fe3 S3 84.73(8) . . ?
C14 Fe3 Fe4 105.6(2) . . ?
C13 Fe3 Fe4 100.4(2) . . ?
C12 Fe3 Fe4 150.2(2) . . ?
S4 Fe3 Fe4 55.65(6) . . ?
S3 Fe3 Fe4 55.58(6) . . ?
C16 Fe4 C15 101.4(4) . . ?
C16 Fe4 P2 94.2(2) . . ?
C15 Fe4 P2 89.3(2) . . ?
C16 Fe4 S3 99.7(2) . . ?
C15 Fe4 S3 87.3(2) . . ?
P2 Fe4 S3 166.06(6) . . ?
C16 Fe4 S4 106.3(3) . . ?
C15 Fe4 S4 152.1(3) . . ?
P2 Fe4 S4 91.66(7) . . ?
S3 Fe4 S4 85.15(6) . . ?
C16 Fe4 Fe3 148.1(3) . . ?
C15 Fe4 Fe3 98.0(2) . . ?
P2 Fe4 Fe3 111.27(5) . . ?
S3 Fe4 Fe3 56.00(4) . . ?
S4 Fe4 Fe3 55.90(5) . . ?
C9 S1 Fe2 113.5(3) . . ?
C9 S1 Fe1 110.3(3) . . ?
Fe2 S1 Fe1 69.05(6) . . ?
C11 S2 Fe2 113.2(3) . . ?
C11 S2 Fe1 110.1(3) . . ?
Fe2 S2 Fe1 69.09(6) . . ?
C17 S3 Fe4 112.3(2) . . ?
C17 S3 Fe3 112.6(3) . . ?
Fe4 S3 Fe3 68.42(7) . . ?
C19 S4 Fe4 111.7(3) . . ?
C19 S4 Fe3 110.8(2) . . ?
Fe4 S4 Fe3 68.45(7) . . ?
C7 P1 C8 101.4(3) . . ?
C7 P1 C6 101.2(3) . . ?
C8 P1 C6 105.0(3) . . ?
C7 P1 Fe2 115.9(2) . . ?
C8 P1 Fe2 114.2(2) . . ?
C6 P1 Fe2 117.2(2) . . ?
C21 P2 C22 100.8(3) . . ?
C21 P2 C20 102.1(4) . . ?
C22 P2 C20 100.5(4) . . ?
C21 P2 Fe4 120.5(3) . . ?
C22 P2 Fe4 113.2(2) . . ?
C20 P2 Fe4 116.9(2) . . ?
C6 O6 H6 105.8 . . ?
C7 O7 H7 107.7 . . ?
C8 O8 H8 109.9 . . ?
C20 O14 H14 114.2 . . ?
C21 O15 H15 110.4 . . ?
C22 O16 H16 126.9 . . ?
O1 C1 Fe1 178.2(7) . . ?
O2 C2 Fe1 177.9(10) . . ?
O3 C3 Fe1 176.1(8) . . ?
O4 C4 Fe2 178.0(7) . . ?
O5 C5 Fe2 173.9(7) . . ?
O6 C6 P1 114.3(4) . . ?
O6 C6 H6A 108.7 . . ?
P1 C6 H6A 108.7 . . ?
O6 C6 H6B 108.7 . . ?
P1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O7 C7 P1 109.5(4) . . ?
O7 C7 H7A 109.8 . . ?
P1 C7 H7A 109.8 . . ?
O7 C7 H7B 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
O8 C8 P1 113.6(5) . . ?
O8 C8 H8A 108.8 . . ?
P1 C8 H8A 108.8 . . ?
O8 C8 H8B 108.8 . . ?
P1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S1 116.1(5) . . ?
C10 C9 H9A 108.3 . . ?
S1 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
S1 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 115.2(6) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 S2 117.1(5) . . ?
C10 C11 H11A 108.0 . . ?
S2 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
S2 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
O9 C12 Fe3 178.8(7) . . ?
O10 C13 Fe3 176.5(8) . . ?
O11 C14 Fe3 176.7(6) . . ?
O12 C15 Fe4 175.4(8) . . ?
O13 C16 Fe4 177.4(7) . . ?
C18A C17 C18 47.2(7) . . ?
C18A C17 S3 120.0(5) . . ?
C18 C17 S3 116.2(6) . . ?
C18A C17 H17A 86.0 . . ?
C18 C17 H17A 127.3 . . ?
S3 C17 H17A 107.3 . . ?
C18A C17 H17B 125.1 . . ?
C18 C17 H17B 88.1 . . ?
S3 C17 H17B 106.8 . . ?
H17A C17 H17B 106.9 . . ?
C19 C18 C17 117.0(10) . . ?
C19 C18 H18A 108.1 . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C17 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C17 C18A C19 114.6(4) . . ?
C17 C18A H18C 108.6 . . ?
C19 C18A H18C 108.6 . . ?
C17 C18A H18D 108.6 . . ?
C19 C18A H18D 108.6 . . ?
H18C C18A H18D 107.6 . . ?
C18 C19 C18A 45.6(7) . . ?
C18 C19 S4 118.6(6) . . ?
C18A C19 S4 119.4(2) . . ?
C18 C19 H19A 86.7 . . ?
C18A C19 H19A 124.7 . . ?
S4 C19 H19A 106.5 . . ?
C18 C19 H19B 126.3 . . ?
C18A C19 H19B 88.5 . . ?
S4 C19 H19B 107.1 . . ?
H19A C19 H19B 106.6 . . ?
O14 C20 P2 112.2(5) . . ?
O14 C20 H20A 109.2 . . ?
P2 C20 H20A 109.2 . . ?
O14 C20 H20B 109.2 . . ?
P2 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
O15 C21 P2 109.4(4) . . ?
O15 C21 H21A 109.8 . . ?
P2 C21 H21A 109.8 . . ?
O15 C21 H21B 109.8 . . ?
P2 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O16 C22 P2 112.0(5) . . ?
O16 C22 H22A 109.2 . . ?
P2 C22 H22A 109.2 . . ?
O16 C22 H22B 109.2 . . ?
P2 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
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 C3 1.773(8) . ?
Fe1 C1 1.779(7) . ?
Fe1 C2 1.794(9) . ?
Fe1 S2 2.249(3) . ?
Fe1 S1 2.252(2) . ?
Fe1 Fe2 2.5464(16) . ?
Fe2 C4 1.761(7) . ?
Fe2 C5 1.768(6) . ?
Fe2 P1 2.2096(18) . ?
Fe2 S1 2.240(2) . ?
Fe2 S2 2.241(2) . ?
Fe3 C14 1.772(7) . ?
Fe3 C13 1.782(7) . ?
Fe3 C12 1.791(7) . ?
Fe3 S4 2.2505(19) . ?
Fe3 S3 2.2537(19) . ?
Fe3 Fe4 2.528(2) . ?
Fe4 C16 1.770(7) . ?
Fe4 C15 1.773(7) . ?
Fe4 P2 2.206(2) . ?
Fe4 S3 2.242(2) . ?
Fe4 S4 2.244(2) . ?
S1 C9 1.825(7) . ?
S2 C11 1.812(7) . ?
S3 C17 1.816(7) . ?
S4 C19 1.820(7) . ?
P1 C7 1.833(6) . ?
P1 C8 1.834(7) . ?
P1 C6 1.851(6) . ?
P2 C21 1.836(7) . ?
P2 C22 1.836(7) . ?
P2 C20 1.840(7) . ?
O1 C1 1.137(8) . ?
O2 C2 1.113(11) . ?
O3 C3 1.148(9) . ?
O4 C4 1.140(8) . ?
O5 C5 1.153(8) . ?
O6 C6 1.415(7) . ?
O6 H6 0.8961 . ?
O7 C7 1.426(8) . ?
O7 H7 0.8610 . ?
O8 C8 1.406(9) . ?
O8 H8 0.8914 . ?
O9 C12 1.133(8) . ?
O10 C13 1.117(9) . ?
O11 C14 1.143(9) . ?
O12 C15 1.135(9) . ?
O13 C16 1.129(8) . ?
O14 C20 1.388(10) . ?
O14 H14 0.8785 . ?
O15 C21 1.439(9) . ?
O15 H15 0.8957 . ?
O16 C22 1.409(8) . ?
O16 H16 0.8238 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.508(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.494(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 C18A 1.428(10) . ?
C17 C18 1.477(16) . ?
C17 H17A 0.9599 . ?
C17 H17B 0.9600 . ?
C18 C19 1.455(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18A C19 1.5427 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9599 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O8 0.90 2.39 3.114(8) 138.5 .
O7 H7 O15 0.86 1.84 2.653(7) 155.8 .
O8 H8 O14 0.89 1.78 2.604(8) 153.6 .
O14 H14 O16 0.88 1.84 2.633(10) 148.4 .
O15 H15 O8 0.90 1.70 2.591(10) 171.7 2_564
O16 H16 O6 0.82 1.95 2.675(8) 147.1 1_655
