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#$Date: 2022-03-16 12:02:51 +0200 (Wed, 16 Mar 2022) $
#$Revision: 273734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/47/8104774.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_8104774
loop_
_publ_author_name
'Gao, Wei'
'Bai, Yan-Jie'
'Mao, Jia-Le'
'Guo, Xue-Quan'
_publ_section_title
;
 The crystal structure of
 pentakis(carbonyl)-{μ-[2,3-bis(sulfanyl)propan-1-olato]}-(triphenylphosphane)diiron
 (Fe--Fe)C26H21Fe2O6PS2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              587
_journal_page_last               589
_journal_paper_doi               10.1515/ncrs-2021-0003
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C26 H21 Fe2 O6 P S2'
_chemical_formula_sum            'C26 H21 Fe2 O6 P S2'
_chemical_formula_weight         636.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.409(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0892(6)
_cell_length_b                   27.6631(18)
_cell_length_c                   11.3409(8)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.38
_cell_volume                     2735.4(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [1]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [1]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [2]'
_computing_structure_solution    'ShelXS (Sheldrick, 2008) [3]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            63350
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         2.449
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1397 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.8716. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²+11.5614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1620
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3418
_reflns_number_total             4837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0003_suppl.cif
_cod_data_source_block           20190703c_0m
_cod_database_code               8104774
_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.
;
_shelx_estimated_absorpt_t_max   0.761
_shelx_estimated_absorpt_t_min   0.679
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 O6, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Others
 Sof(O6A)=Sof(H6A)=Sof(H8BC)=Sof(H8BD)=1-FVAR(1)
 Sof(O6)=Sof(H6)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6B,H6C), C8(H8AA,H8AB), C8(H8BC,H8BD)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
4.d Tetrahedral OH refined with riding coordinates:
 O6(H6), O6A(H6A)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Fe1 Fe 0.15445(10) 0.47736(3) 0.78454(10) 0.0539(3) Uani 1 1 d . . . . .
Fe2 Fe 0.04267(9) 0.39648(3) 0.80761(8) 0.0408(2) Uani 1 1 d . . . . .
S1 S 0.0102(2) 0.43417(6) 0.62538(18) 0.0630(5) Uani 1 1 d . . . . .
S2 S -0.0601(2) 0.46758(6) 0.8423(2) 0.0666(6) Uani 1 1 d . . . . .
P1 P -0.14211(17) 0.34028(5) 0.77659(14) 0.0377(4) Uani 1 1 d . . . . .
O1 O 0.1284(9) 0.5793(2) 0.7129(7) 0.116(2) Uani 1 1 d . . . . .
O2 O 0.3498(7) 0.4877(3) 1.0349(6) 0.095(2) Uani 1 1 d . . . . .
O3 O 0.4231(7) 0.4501(3) 0.7076(7) 0.110(2) Uani 1 1 d . . . . .
O4 O 0.1733(7) 0.3814(2) 1.0694(5) 0.0915(19) Uani 1 1 d . . . . .
O5 O 0.2586(6) 0.3345(2) 0.7345(5) 0.0789(16) Uani 1 1 d . . . . .
O6 O -0.3938(18) 0.5321(5) 0.5693(15) 0.177(9) Uani 0.589(16) 1 d . U P A 1
H6 H -0.4199 0.5054 0.5395 0.265 Uiso 0.589(16) 1 calc R . P A 1
O6A O -0.190(2) 0.5637(7) 0.673(3) 0.181(14) Uani 0.411(16) 1 d . . P A 2
H6A H -0.1504 0.5572 0.6184 0.271 Uiso 0.411(16) 1 calc R . P A 2
C1 C 0.1361(9) 0.5396(3) 0.7370(8) 0.076(2) Uani 1 1 d . . . . .
C2 C 0.2699(8) 0.4846(3) 0.9364(8) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.3178(9) 0.4613(3) 0.7375(8) 0.071(2) Uani 1 1 d . . . . .
C4 C 0.1203(8) 0.3869(3) 0.9665(7) 0.0583(18) Uani 1 1 d . . . . .
C5 C 0.1747(7) 0.3581(2) 0.7667(6) 0.0493(16) Uani 1 1 d . . . . .
C6 C -0.1707(10) 0.4643(3) 0.5850(9) 0.087(3) Uani 1 1 d . . . . .
H6B H -0.1638 0.4937 0.5401 0.104 Uiso 1 1 calc R . . . .
H6C H -0.2476 0.4436 0.5319 0.104 Uiso 1 1 calc R . . . .
C7 C -0.2161(8) 0.4762(3) 0.6950(10) 0.083(3) Uani 1 1 d . . . . .
H7 H -0.2984 0.4537 0.6975 0.099 Uiso 1 1 calc R . . . .
C8 C -0.2855(14) 0.5268(4) 0.6842(11) 0.114(4) Uani 1 1 d . U . . .
H8AA H -0.3343 0.5318 0.7490 0.137 Uiso 0.589(16) 1 calc R . P A 1
H8AB H -0.2052 0.5508 0.6935 0.137 Uiso 0.589(16) 1 calc R . P A 1
H8BC H -0.3752 0.5274 0.6134 0.137 Uiso 0.411(16) 1 calc R . P A 2
H8BD H -0.3199 0.5328 0.7564 0.137 Uiso 0.411(16) 1 calc R . P A 2
C9 C -0.2793(6) 0.34205(19) 0.6247(5) 0.0384(13) Uani 1 1 d . . . . .
C10 C -0.4319(7) 0.3516(2) 0.6067(6) 0.0518(16) Uani 1 1 d . . . . .
H10 H -0.4697 0.3545 0.6745 0.062 Uiso 1 1 calc R . . . .
C11 C -0.5296(8) 0.3569(3) 0.4918(7) 0.069(2) Uani 1 1 d . . . . .
H11 H -0.6325 0.3638 0.4822 0.082 Uiso 1 1 calc R . . . .
C12 C -0.4774(10) 0.3522(3) 0.3905(7) 0.072(2) Uani 1 1 d . . . . .
H12 H -0.5449 0.3555 0.3123 0.087 Uiso 1 1 calc R . . . .
C13 C -0.3266(9) 0.3427(2) 0.4041(6) 0.0636(19) Uani 1 1 d . . . . .
H13 H -0.2912 0.3394 0.3352 0.076 Uiso 1 1 calc R . . . .
C14 C -0.2258(7) 0.3379(2) 0.5203(6) 0.0486(15) Uani 1 1 d . . . . .
H14 H -0.1225 0.3318 0.5294 0.058 Uiso 1 1 calc R . . . .
C15 C -0.2676(7) 0.3375(2) 0.8774(5) 0.0426(14) Uani 1 1 d . . . . .
C16 C -0.3450(7) 0.2951(3) 0.8861(6) 0.0557(17) Uani 1 1 d . . . . .
H16 H -0.3301 0.2679 0.8429 0.067 Uiso 1 1 calc R . . . .
C17 C -0.4441(8) 0.2930(3) 0.9585(7) 0.069(2) Uani 1 1 d . . . . .
H17 H -0.4953 0.2643 0.9638 0.083 Uiso 1 1 calc R . . . .
C18 C -0.4675(8) 0.3328(3) 1.0225(7) 0.073(2) Uani 1 1 d . . . . .
H18 H -0.5352 0.3313 1.0704 0.088 Uiso 1 1 calc R . . . .
C19 C -0.3904(9) 0.3747(3) 1.0156(7) 0.076(2) Uani 1 1 d . . . . .
H19 H -0.4057 0.4018 1.0592 0.092 Uiso 1 1 calc R . . . .
C20 C -0.2896(8) 0.3769(3) 0.9438(6) 0.0584(18) Uani 1 1 d . . . . .
H20 H -0.2365 0.4054 0.9408 0.070 Uiso 1 1 calc R . . . .
C21 C -0.0634(6) 0.2792(2) 0.7929(5) 0.0399(14) Uani 1 1 d . . . . .
C22 C -0.1010(8) 0.2444(2) 0.7017(6) 0.0532(17) Uani 1 1 d . . . . .
H22 H -0.1704 0.2518 0.6264 0.064 Uiso 1 1 calc R . . . .
C23 C -0.0365(9) 0.1987(3) 0.7211(7) 0.068(2) Uani 1 1 d . . . . .
H23 H -0.0637 0.1757 0.6591 0.081 Uiso 1 1 calc R . . . .
C24 C 0.0663(9) 0.1872(3) 0.8303(8) 0.070(2) Uani 1 1 d . . . . .
H24 H 0.1092 0.1565 0.8428 0.084 Uiso 1 1 calc R . . . .
C25 C 0.1060(8) 0.2210(3) 0.9210(7) 0.067(2) Uani 1 1 d . . . . .
H25 H 0.1764 0.2133 0.9956 0.081 Uiso 1 1 calc R . . . .
C26 C 0.0422(8) 0.2668(2) 0.9028(7) 0.0588(18) Uani 1 1 d . . . . .
H26 H 0.0708 0.2896 0.9655 0.071 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'
Fe Fe 0.3463 0.8444 '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'
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
S1 Fe1 Fe2 56.45(5) . .
S2 Fe1 Fe2 56.56(5) . .
S2 Fe1 S1 79.20(8) . .
C1 Fe1 Fe2 151.9(3) . .
C1 Fe1 S1 106.5(3) . .
C1 Fe1 S2 100.9(3) . .
C2 Fe1 Fe2 98.5(2) . .
C2 Fe1 S1 153.9(3) . .
C2 Fe1 S2 93.2(2) . .
C2 Fe1 C1 99.4(4) . .
C2 Fe1 C3 90.3(4) . .
C3 Fe1 Fe2 101.9(3) . .
C3 Fe1 S1 88.4(3) . .
C3 Fe1 S2 158.5(3) . .
C3 Fe1 C1 99.5(4) . .
S1 Fe2 Fe1 56.18(5) . .
S1 Fe2 S2 78.71(8) . .
S2 Fe2 Fe1 55.93(5) . .
P1 Fe2 Fe1 155.80(6) . .
P1 Fe2 S1 106.14(7) . .
P1 Fe2 S2 107.61(7) . .
C4 Fe2 Fe1 100.6(2) . .
C4 Fe2 S1 156.6(2) . .
C4 Fe2 S2 91.1(2) . .
C4 Fe2 P1 97.0(2) . .
C4 Fe2 C5 94.2(3) . .
C5 Fe2 Fe1 100.7(2) . .
C5 Fe2 S1 87.7(2) . .
C5 Fe2 S2 156.6(2) . .
C5 Fe2 P1 94.4(2) . .
Fe1 S1 Fe2 67.37(6) . .
C6 S1 Fe1 104.1(3) . .
C6 S1 Fe2 108.9(4) . .
Fe1 S2 Fe2 67.51(6) . .
C7 S2 Fe1 103.0(3) . .
C7 S2 Fe2 101.6(3) . .
C9 P1 Fe2 114.37(19) . .
C9 P1 C15 102.2(3) . .
C9 P1 C21 105.4(3) . .
C15 P1 Fe2 120.1(2) . .
C21 P1 Fe2 111.80(19) . .
C21 P1 C15 101.2(3) . .
C8 O6 H6 109.5 . .
C8 O6A H6A 109.5 . .
O1 C1 Fe1 176.6(8) . .
O2 C2 Fe1 176.8(8) . .
O3 C3 Fe1 178.9(8) . .
O4 C4 Fe2 178.4(7) . .
O5 C5 Fe2 176.4(6) . .
S1 C6 H6B 109.6 . .
S1 C6 H6C 109.6 . .
H6B C6 H6C 108.1 . .
C7 C6 S1 110.4(6) . .
C7 C6 H6B 109.6 . .
C7 C6 H6C 109.6 . .
S2 C7 H7 106.5 . .
C6 C7 S2 114.0(6) . .
C6 C7 H7 106.5 . .
C6 C7 C8 110.5(8) . .
C8 C7 S2 112.3(7) . .
C8 C7 H7 106.5 . .
O6 C8 C7 109.7(10) . .
O6 C8 H8AA 109.7 . .
O6 C8 H8AB 109.7 . .
O6A C8 C7 115.8(12) . .
O6A C8 H8BC 108.3 . .
O6A C8 H8BD 108.3 . .
C7 C8 H8AA 109.7 . .
C7 C8 H8AB 109.7 . .
C7 C8 H8BC 108.3 . .
C7 C8 H8BD 108.3 . .
H8AA C8 H8AB 108.2 . .
H8BC C8 H8BD 107.4 . .
C10 C9 P1 122.7(5) . .
C10 C9 C14 117.9(6) . .
C14 C9 P1 119.1(4) . .
C9 C10 H10 119.3 . .
C11 C10 C9 121.5(7) . .
C11 C10 H10 119.3 . .
C10 C11 H11 119.8 . .
C10 C11 C12 120.5(7) . .
C12 C11 H11 119.8 . .
C11 C12 H12 120.0 . .
C13 C12 C11 120.0(7) . .
C13 C12 H12 120.0 . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.1(7) . .
C14 C13 H13 119.9 . .
C9 C14 H14 120.0 . .
C13 C14 C9 120.1(6) . .
C13 C14 H14 120.0 . .
C16 C15 P1 119.9(5) . .
C20 C15 P1 121.6(5) . .
C20 C15 C16 118.5(6) . .
C15 C16 H16 119.7 . .
C17 C16 C15 120.5(7) . .
C17 C16 H16 119.7 . .
C16 C17 H17 119.8 . .
C18 C17 C16 120.5(7) . .
C18 C17 H17 119.8 . .
C17 C18 H18 120.2 . .
C17 C18 C19 119.5(7) . .
C19 C18 H18 120.2 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.3(8) . .
C20 C19 H19 119.9 . .
C15 C20 C19 120.6(7) . .
C15 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 P1 124.2(5) . .
C22 C21 C26 117.5(6) . .
C26 C21 P1 118.3(5) . .
C21 C22 H22 119.6 . .
C23 C22 C21 120.8(6) . .
C23 C22 H22 119.6 . .
C22 C23 H23 119.7 . .
C24 C23 C22 120.7(7) . .
C24 C23 H23 119.7 . .
C23 C24 H24 120.2 . .
C25 C24 C23 119.6(7) . .
C25 C24 H24 120.2 . .
C24 C25 H25 119.8 . .
C24 C25 C26 120.4(7) . .
C26 C25 H25 119.8 . .
C21 C26 H26 119.5 . .
C25 C26 C21 121.0(6) . .
C25 C26 H26 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Fe2 2.5013(12) .
Fe1 S1 2.251(2) .
Fe1 S2 2.243(2) .
Fe1 C1 1.797(8) .
Fe1 C2 1.757(9) .
Fe1 C3 1.771(8) .
Fe2 S1 2.258(2) .
Fe2 S2 2.2591(19) .
Fe2 P1 2.2423(17) .
Fe2 C4 1.760(8) .
Fe2 C5 1.761(7) .
S1 C6 1.784(8) .
S2 C7 1.877(9) .
P1 C9 1.819(6) .
P1 C15 1.830(6) .
P1 C21 1.823(6) .
O1 C1 1.129(9) .
O2 C2 1.151(9) .
O3 C3 1.145(9) .
O4 C4 1.140(8) .
O5 C5 1.139(7) .
O6 H6 0.8200 .
O6 C8 1.402(16) .
O6A H6A 0.8200 .
O6A C8 1.369(18) .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C6 C7 1.459(12) .
C7 H7 0.9800 .
C7 C8 1.525(12) .
C8 H8AA 0.9700 .
C8 H8AB 0.9700 .
C8 H8BC 0.9700 .
C8 H8BD 0.9700 .
C9 C10 1.370(8) .
C9 C14 1.407(8) .
C10 H10 0.9300 .
C10 C11 1.362(9) .
C11 H11 0.9300 .
C11 C12 1.368(11) .
C12 H12 0.9300 .
C12 C13 1.361(11) .
C13 H13 0.9300 .
C13 C14 1.382(9) .
C14 H14 0.9300 .
C15 C16 1.386(9) .
C15 C20 1.371(9) .
C16 H16 0.9300 .
C16 C17 1.380(10) .
C17 H17 0.9300 .
C17 C18 1.367(11) .
C18 H18 0.9300 .
C18 C19 1.369(11) .
C19 H19 0.9300 .
C19 C20 1.389(10) .
C20 H20 0.9300 .
C21 C22 1.384(8) .
C21 C26 1.385(8) .
C22 H22 0.9300 .
C22 C23 1.383(9) .
C23 H23 0.9300 .
C23 C24 1.362(10) .
C24 H24 0.9300 .
C24 C25 1.361(10) .
C25 H25 0.9300 .
C25 C26 1.384(9) .
C26 H26 0.9300 .
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 O6 0.82 2.07 2.77(3) 142.3 3_466
C7 H7 O3 0.98 2.57 3.399(9) 142.7 1_455
C8 H8BD O2 0.97 2.52 3.421(14) 154.1 3_567
C20 H20 S2 0.93 2.79 3.649(8) 154.2 .
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
Fe1 S1 C6 C7 -44.4(7) . . . .
Fe1 S2 C7 C6 26.8(6) . . . .
Fe1 S2 C7 C8 -99.9(7) . . . .
Fe2 S1 C6 C7 26.1(7) . . . .
Fe2 S2 C7 C6 -42.5(6) . . . .
Fe2 S2 C7 C8 -169.2(7) . . . .
Fe2 P1 C9 C10 -117.1(5) . . . .
Fe2 P1 C9 C14 57.0(5) . . . .
Fe2 P1 C15 C16 -158.7(4) . . . .
Fe2 P1 C15 C20 22.5(6) . . . .
Fe2 P1 C21 C22 -122.0(5) . . . .
Fe2 P1 C21 C26 57.2(5) . . . .
S1 C6 C7 S2 10.9(8) . . . .
S1 C6 C7 C8 138.4(7) . . . .
S2 C7 C8 O6 176.1(11) . . . .
S2 C7 C8 O6A 67.1(18) . . . .
P1 C9 C10 C11 174.1(6) . . . .
P1 C9 C14 C13 -175.2(5) . . . .
P1 C15 C16 C17 -177.8(5) . . . .
P1 C15 C20 C19 177.2(6) . . . .
P1 C21 C22 C23 -179.9(6) . . . .
P1 C21 C26 C25 179.9(6) . . . .
C6 C7 C8 O6 47.6(14) . . . .
C6 C7 C8 O6A -61.5(18) . . . .
C9 P1 C15 C16 73.5(5) . . . .
C9 P1 C15 C20 -105.4(5) . . . .
C9 P1 C21 C22 2.8(6) . . . .
C9 P1 C21 C26 -178.0(5) . . . .
C9 C10 C11 C12 0.8(11) . . . .
C10 C9 C14 C13 -0.9(9) . . . .
C10 C11 C12 C13 -0.7(12) . . . .
C11 C12 C13 C14 -0.2(11) . . . .
C12 C13 C14 C9 1.0(10) . . . .
C14 C9 C10 C11 0.0(9) . . . .
C15 P1 C9 C10 14.3(6) . . . .
C15 P1 C9 C14 -171.6(5) . . . .
C15 P1 C21 C22 108.9(6) . . . .
C15 P1 C21 C26 -71.9(5) . . . .
C15 C16 C17 C18 0.1(11) . . . .
C16 C15 C20 C19 -1.7(10) . . . .
C16 C17 C18 C19 -0.8(12) . . . .
C17 C18 C19 C20 0.2(12) . . . .
C18 C19 C20 C15 1.1(12) . . . .
C20 C15 C16 C17 1.1(10) . . . .
C21 P1 C9 C10 119.7(5) . . . .
C21 P1 C9 C14 -66.2(5) . . . .
C21 P1 C15 C16 -35.1(5) . . . .
C21 P1 C15 C20 146.0(5) . . . .
C21 C22 C23 C24 -0.5(12) . . . .
C22 C21 C26 C25 -0.8(10) . . . .
C22 C23 C24 C25 0.0(12) . . . .
C23 C24 C25 C26 0.1(12) . . . .
C24 C25 C26 C21 0.3(12) . . . .
C26 C21 C22 C23 0.9(10) . . . .
