#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:05:18 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060931.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_7060931
loop_
_publ_author_name
'Gu, Xiao-Li'
'Li, Jian-Rong'
'Jin, Bo'
'Guo, Yang'
'Jing, Xing-Bin'
'Zhao, Pei-Hua'
_publ_section_title
;
 Phosphine-substituted diiron complexes Fe2(μ-Rodt)(CO)6−n(PPh3)n
 (R = Ph, Me, H and n = 1, 2) featuring desymmetrized oxadithiolate
 bridges: structures, protonation, and electrocatalysis
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17996
_journal_page_last               18007
_journal_paper_doi               10.1039/D1NJ03398K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C31 H23 Fe2 O6 P S2'
_chemical_formula_sum            'C31 H23 Fe2 O6 P S2'
_chemical_formula_weight         698.28
_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
_atom_sites_solution_primary     heavy
_audit_creation_date             2019-12-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.927(3)
_cell_angle_beta                 92.816(3)
_cell_angle_gamma                115.474(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0226(5)
_cell_length_b                   10.2799(6)
_cell_length_c                   17.7088(11)
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.22
_cell_volume                     1462.63(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0524
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26250
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.222
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0762 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.3696. 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    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0382
_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)+(0.0483P)²+0.6892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4494
_reflns_number_total             6000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03398k2.cif
_cod_data_source_block           mo_1231_5_0m
_cod_depositor_comments
'Adding full bibliography for 7060931--7060934.cif.'
_cod_database_code               7060931
_shelx_shelxl_version_number     2014/7
_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   0.846
_shelx_estimated_absorpt_t_min   0.740
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_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
Fe1 Fe 0.97232(5) 0.75070(5) 0.59766(3) 0.03526(12) Uani 1 1 d . . . . .
Fe2 Fe 0.81694(5) 0.81950(5) 0.70264(2) 0.03108(12) Uani 1 1 d . . . . .
S1 S 0.91095(10) 0.94190(9) 0.60423(5) 0.03832(19) Uani 1 1 d . . . . .
S2 S 1.07200(9) 0.83360(8) 0.72085(4) 0.03087(17) Uani 1 1 d . . . . .
P1 P 0.70671(9) 0.63362(8) 0.76932(4) 0.02940(17) Uani 1 1 d . . . . .
O1 O 1.2805(3) 0.8859(3) 0.52791(16) 0.0623(7) Uani 1 1 d . . . . .
O2 O 1.0009(3) 0.4801(3) 0.61088(15) 0.0541(6) Uani 1 1 d . . . . .
O3 O 0.7043(4) 0.5960(3) 0.47283(16) 0.0678(8) Uani 1 1 d . . . . .
O4 O 0.4876(3) 0.7400(3) 0.62622(16) 0.0580(7) Uani 1 1 d . . . . .
O5 O 0.8436(3) 1.0509(2) 0.82324(14) 0.0443(5) Uani 1 1 d . . . . .
O6 O 1.1553(3) 1.1236(2) 0.71724(12) 0.0372(5) Uani 1 1 d . . . . .
C1 C 1.1583(4) 0.8285(4) 0.55216(19) 0.0420(7) Uani 1 1 d . . . . .
C2 C 0.9855(4) 0.5840(4) 0.60729(18) 0.0401(7) Uani 1 1 d . . . . .
C3 C 0.8092(4) 0.6572(4) 0.5209(2) 0.0467(8) Uani 1 1 d . . . . .
C4 C 0.6141(4) 0.7674(4) 0.65641(19) 0.0406(7) Uani 1 1 d . . . . .
C5 C 0.8312(4) 0.9585(3) 0.77595(19) 0.0346(7) Uani 1 1 d . . . . .
C6 C 1.0969(4) 1.1108(3) 0.6400(2) 0.0427(8) Uani 1 1 d . . . . .
H6A H 1.1856 1.1164 0.6079 0.051 Uiso 1 1 calc R . . . .
H6B H 1.0731 1.1947 0.6342 0.051 Uiso 1 1 calc R . . . .
C7 C 1.2263(4) 1.0295(3) 0.73064(18) 0.0348(7) Uani 1 1 d . . . . .
H7 H 1.3085 1.0382 0.6934 0.042 Uiso 1 1 calc R . . . .
C8 C 1.3154(3) 1.0764(3) 0.81056(17) 0.0332(6) Uani 1 1 d . . . . .
C9 C 1.2584(4) 1.1364(3) 0.87035(19) 0.0399(7) Uani 1 1 d . . . . .
H9 H 1.1629 1.1515 0.8608 0.048 Uiso 1 1 calc R . . . .
C10 C 1.3401(4) 1.1743(4) 0.94383(19) 0.0436(8) Uani 1 1 d . . . . .
H10 H 1.2990 1.2128 0.9847 0.052 Uiso 1 1 calc R . . . .
C11 C 1.4813(4) 1.1557(3) 0.95721(19) 0.0411(7) Uani 1 1 d . . . . .
H11 H 1.5387 1.1833 1.0073 0.049 Uiso 1 1 calc R . . . .
C12 C 1.5393(4) 1.0974(4) 0.89828(19) 0.0422(8) Uani 1 1 d . . . . .
H12 H 1.6361 1.0843 0.9078 0.051 Uiso 1 1 calc R . . . .
C13 C 1.4564(4) 1.0578(3) 0.82504(19) 0.0390(7) Uani 1 1 d . . . . .
H13 H 1.4968 1.0176 0.7845 0.047 Uiso 1 1 calc R . . . .
C14 C 0.8043(3) 0.6478(3) 0.86541(17) 0.0310(6) Uani 1 1 d . . . . .
C15 C 0.9481(4) 0.7707(3) 0.89722(17) 0.0327(6) Uani 1 1 d . . . . .
H15 H 0.9984 0.8480 0.8686 0.039 Uiso 1 1 calc R . . . .
C16 C 1.0179(4) 0.7805(4) 0.97066(18) 0.0398(7) Uani 1 1 d . . . . .
H16 H 1.1154 0.8648 0.9922 0.048 Uiso 1 1 calc R . . . .
C17 C 0.9467(4) 0.6690(4) 1.01218(19) 0.0412(7) Uani 1 1 d . . . . .
H17 H 0.9966 0.6749 1.0618 0.049 Uiso 1 1 calc R . . . .
C18 C 0.8018(4) 0.5478(4) 0.9816(2) 0.0442(8) Uani 1 1 d . . . . .
H18 H 0.7520 0.4712 1.0106 0.053 Uiso 1 1 calc R . . . .
C19 C 0.7289(4) 0.5374(3) 0.90894(18) 0.0363(7) Uani 1 1 d . . . . .
H19 H 0.6280 0.4553 0.8889 0.044 Uiso 1 1 calc R . . . .
C20 C 0.4968(3) 0.5986(3) 0.79131(17) 0.0310(6) Uani 1 1 d . . . . .
C21 C 0.4729(4) 0.7163(3) 0.82620(18) 0.0366(7) Uani 1 1 d . . . . .
H21 H 0.5638 0.8102 0.8380 0.044 Uiso 1 1 calc R . . . .
C22 C 0.3172(4) 0.6971(4) 0.84381(19) 0.0392(7) Uani 1 1 d . . . . .
H22 H 0.3019 0.7779 0.8674 0.047 Uiso 1 1 calc R . . . .
C23 C 0.1853(4) 0.5613(3) 0.8271(2) 0.0421(8) Uani 1 1 d . . . . .
H23 H 0.0787 0.5482 0.8389 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2079(4) 0.4451(4) 0.7936(2) 0.0486(9) Uani 1 1 d . . . . .
H24 H 0.1168 0.3511 0.7829 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3632(4) 0.4634(3) 0.7751(2) 0.0418(8) Uani 1 1 d . . . . .
H25 H 0.3770 0.3821 0.7512 0.050 Uiso 1 1 calc R . . . .
C26 C 0.6785(3) 0.4568(3) 0.71848(17) 0.0320(6) Uani 1 1 d . . . . .
C27 C 0.7470(4) 0.3726(3) 0.74633(19) 0.0381(7) Uani 1 1 d . . . . .
H27 H 0.8099 0.4041 0.7952 0.046 Uiso 1 1 calc R . . . .
C28 C 0.7241(4) 0.2414(3) 0.7029(2) 0.0441(8) Uani 1 1 d . . . . .
H28 H 0.7725 0.1845 0.7221 0.053 Uiso 1 1 calc R . . . .
C29 C 0.6322(4) 0.1944(4) 0.6328(2) 0.0453(8) Uani 1 1 d . . . . .
H29 H 0.6156 0.1043 0.6038 0.054 Uiso 1 1 calc R . . . .
C30 C 0.5636(4) 0.2774(4) 0.6041(2) 0.0436(8) Uani 1 1 d . . . . .
H30 H 0.4995 0.2444 0.5555 0.052 Uiso 1 1 calc R . . . .
C31 C 0.5883(4) 0.4090(3) 0.64619(18) 0.0385(7) Uani 1 1 d . . . . .
H31 H 0.5433 0.4673 0.6256 0.046 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
_geom_angle_publ_flag
S1 Fe1 Fe2 55.03(2) . . ?
S2 Fe1 Fe2 54.91(2) . . ?
S2 Fe1 S1 85.45(3) . . ?
C1 Fe1 Fe2 141.16(11) . . ?
C1 Fe1 S1 97.52(11) . . ?
C1 Fe1 S2 100.95(11) . . ?
C2 Fe1 Fe2 112.24(10) . . ?
C2 Fe1 S1 166.74(11) . . ?
C2 Fe1 S2 89.28(10) . . ?
C2 Fe1 C1 95.43(15) . . ?
C3 Fe1 Fe2 101.21(12) . . ?
C3 Fe1 S1 88.72(11) . . ?
C3 Fe1 S2 153.61(12) . . ?
C3 Fe1 C1 105.33(16) . . ?
C3 Fe1 C2 90.64(15) . . ?
S1 Fe2 Fe1 54.83(2) . . ?
S2 Fe2 Fe1 54.46(2) . . ?
S2 Fe2 S1 85.03(3) . . ?
S2 Fe2 P1 93.35(3) . . ?
P1 Fe2 Fe1 108.90(3) . . ?
P1 Fe2 S1 160.47(4) . . ?
C4 Fe2 Fe1 104.98(11) . . ?
C4 Fe2 S1 86.09(11) . . ?
C4 Fe2 S2 158.75(11) . . ?
C4 Fe2 P1 88.63(10) . . ?
C5 Fe2 Fe1 144.19(10) . . ?
C5 Fe2 S1 102.84(10) . . ?
C5 Fe2 S2 100.55(10) . . ?
C5 Fe2 P1 96.60(10) . . ?
C5 Fe2 C4 100.22(14) . . ?
Fe1 S1 Fe2 70.14(3) . . ?
C6 S1 Fe1 109.61(11) . . ?
C6 S1 Fe2 109.02(11) . . ?
Fe1 S2 Fe2 70.64(3) . . ?
C7 S2 Fe1 108.87(10) . . ?
C7 S2 Fe2 108.68(10) . . ?
C14 P1 Fe2 119.65(10) . . ?
C14 P1 C20 100.12(13) . . ?
C20 P1 Fe2 112.59(10) . . ?
C26 P1 Fe2 114.32(10) . . ?
C26 P1 C14 104.93(13) . . ?
C26 P1 C20 103.12(13) . . ?
C7 O6 C6 114.5(2) . . ?
O1 C1 Fe1 174.9(3) . . ?
O2 C2 Fe1 176.2(3) . . ?
O3 C3 Fe1 178.9(4) . . ?
O4 C4 Fe2 177.2(3) . . ?
O5 C5 Fe2 178.6(3) . . ?
S1 C6 H6A 108.7 . . ?
S1 C6 H6B 108.7 . . ?
O6 C6 S1 114.4(2) . . ?
O6 C6 H6A 108.7 . . ?
O6 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
S2 C7 H7 108.6 . . ?
O6 C7 S2 113.5(2) . . ?
O6 C7 H7 108.6 . . ?
O6 C7 C8 108.9(2) . . ?
C8 C7 S2 108.4(2) . . ?
C8 C7 H7 108.6 . . ?
C9 C8 C7 121.7(3) . . ?
C13 C8 C7 119.2(3) . . ?
C13 C8 C9 119.1(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.5(3) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 121.1(2) . . ?
C15 C14 C19 119.3(3) . . ?
C19 C14 P1 119.5(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P1 117.8(2) . . ?
C25 C20 P1 123.6(2) . . ?
C25 C20 C21 118.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.3(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P1 123.8(2) . . ?
C27 C26 C31 118.8(3) . . ?
C31 C26 P1 117.4(2) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
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 Fe2 2.5910(6) . ?
Fe1 S1 2.2519(9) . ?
Fe1 S2 2.2347(9) . ?
Fe1 C1 1.799(4) . ?
Fe1 C2 1.795(3) . ?
Fe1 C3 1.791(4) . ?
Fe2 S1 2.2574(9) . ?
Fe2 S2 2.2472(8) . ?
Fe2 P1 2.2494(9) . ?
Fe2 C4 1.792(3) . ?
Fe2 C5 1.767(3) . ?
S1 C6 1.832(3) . ?
S2 C7 1.872(3) . ?
P1 C14 1.837(3) . ?
P1 C20 1.841(3) . ?
P1 C26 1.834(3) . ?
O1 C1 1.139(4) . ?
O2 C2 1.143(4) . ?
O3 C3 1.139(4) . ?
O4 C4 1.138(4) . ?
O5 C5 1.151(4) . ?
O6 C6 1.411(4) . ?
O6 C7 1.405(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.507(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C19 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(4) . ?
C20 C25 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 C31 1.394(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9500 . ?
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
Fe1 S1 C6 O6 -68.1(2) . . . . ?
Fe1 S2 C7 O6 69.2(2) . . . . ?
Fe1 S2 C7 C8 -169.65(17) . . . . ?
Fe2 S1 C6 O6 6.9(3) . . . . ?
Fe2 S2 C7 O6 -6.0(2) . . . . ?
Fe2 S2 C7 C8 115.09(19) . . . . ?
Fe2 P1 C14 C15 -1.4(3) . . . . ?
Fe2 P1 C14 C19 175.1(2) . . . . ?
Fe2 P1 C20 C21 -52.1(3) . . . . ?
Fe2 P1 C20 C25 127.8(3) . . . . ?
Fe2 P1 C26 C27 122.7(2) . . . . ?
Fe2 P1 C26 C31 -54.4(3) . . . . ?
S2 C7 C8 C9 -90.4(3) . . . . ?
S2 C7 C8 C13 88.8(3) . . . . ?
P1 C14 C15 C16 178.6(2) . . . . ?
P1 C14 C19 C18 -179.8(2) . . . . ?
P1 C20 C21 C22 179.6(2) . . . . ?
P1 C20 C25 C24 179.9(3) . . . . ?
P1 C26 C27 C28 -177.9(2) . . . . ?
P1 C26 C31 C30 179.3(2) . . . . ?
O6 C7 C8 C9 33.5(4) . . . . ?
O6 C7 C8 C13 -147.2(3) . . . . ?
C6 O6 C7 S2 -71.3(3) . . . . ?
C6 O6 C7 C8 167.8(2) . . . . ?
C7 O6 C6 S1 71.1(3) . . . . ?
C7 C8 C9 C10 178.0(3) . . . . ?
C7 C8 C13 C12 -178.8(3) . . . . ?
C8 C9 C10 C11 1.7(5) . . . . ?
C9 C8 C13 C12 0.5(5) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C8 0.0(5) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C14 P1 C20 C21 76.1(3) . . . . ?
C14 P1 C20 C25 -103.9(3) . . . . ?
C14 P1 C26 C27 -10.3(3) . . . . ?
C14 P1 C26 C31 172.6(2) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C14 C19 C18 -3.1(4) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C14 1.8(5) . . . . ?
C19 C14 C15 C16 2.0(4) . . . . ?
C20 P1 C14 C15 -124.9(2) . . . . ?
C20 P1 C14 C19 51.7(3) . . . . ?
C20 P1 C26 C27 -114.7(3) . . . . ?
C20 P1 C26 C31 68.2(3) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C20 C25 C24 -0.2(5) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C23 C24 C25 C20 0.9(6) . . . . ?
C25 C20 C21 C22 -0.3(5) . . . . ?
C26 P1 C14 C15 128.5(2) . . . . ?
C26 P1 C14 C19 -54.9(3) . . . . ?
C26 P1 C20 C21 -175.8(2) . . . . ?
C26 P1 C20 C25 4.1(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C26 C31 C30 2.0(5) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C26 -1.7(5) . . . . ?
C31 C26 C27 C28 -0.7(5) . . . . ?
