#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:05:18 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060932.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_7060932
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         'C48 H38 Fe2 O5 P2 S2'
_chemical_formula_sum            'C48 H38 Fe2 O5 P2 S2'
_chemical_formula_weight         932.54
_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
_audit_creation_date             2021-04-22
_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                90
_cell_angle_beta                 110.0960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3643(5)
_cell_length_b                   18.3822(7)
_cell_length_c                   17.9936(6)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.49
_cell_volume                     4461.9(3)
_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 0.999
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         2.411
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0629 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.4094. 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    1.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.529
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0742
_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)+(0.1334P)²+8.9565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7250
_reflns_number_total             9129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03398k2.cif
_cod_data_source_block           mo_0112_1_0m
_cod_depositor_comments
'Adding full bibliography for 7060931--7060934.cif.'
_cod_database_code               7060932
_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   0.889
_shelx_estimated_absorpt_t_min   0.770
_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:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.87262(5) 0.66990(4) 0.11147(4) 0.0476(2) Uani 1 1 d . . . . .
Fe2 Fe 0.69636(5) 0.68858(4) 0.02131(5) 0.0536(2) Uani 1 1 d . . . . .
S1 S 0.75648(8) 0.72762(7) 0.14881(7) 0.0483(3) Uani 1 1 d . . . . .
S2 S 0.82717(9) 0.75165(7) 0.01025(7) 0.0514(3) Uani 1 1 d . . . . .
P1 P 1.02091(9) 0.70660(7) 0.19265(7) 0.0462(3) Uani 1 1 d . . . . .
P2 P 0.55545(10) 0.75172(7) -0.03155(9) 0.0534(3) Uani 1 1 d . . . . .
O1 O 0.6972(4) 0.6087(3) -0.1188(3) 0.1050(19) Uani 1 1 d . . . . .
O2 O 0.6022(4) 0.5712(2) 0.0780(3) 0.0905(15) Uani 1 1 d . . . . .
O3 O 0.9337(4) 0.5623(3) 0.0186(3) 0.0873(15) Uani 1 1 d . . . . .
O4 O 0.8506(3) 0.5520(2) 0.2117(3) 0.0661(10) Uani 1 1 d . . . . .
O5 O 0.7542(3) 0.8608(2) 0.0776(2) 0.0564(8) Uani 1 1 d . . . . .
C1 C 0.6948(5) 0.6405(4) -0.0649(4) 0.0739(17) Uani 1 1 d . . . . .
C2 C 0.6390(4) 0.6166(3) 0.0542(4) 0.0686(15) Uani 1 1 d . . . . .
C3 C 0.9127(4) 0.6070(3) 0.0543(3) 0.0620(13) Uani 1 1 d . . . . .
C4 C 0.8611(4) 0.5983(3) 0.1737(3) 0.0549(12) Uani 1 1 d . . . . .
C5 C 0.7672(4) 0.8269(3) 0.1510(3) 0.0478(10) Uani 1 1 d . . . . .
H5A H 0.7175 0.8470 0.1722 0.057 Uiso 1 1 calc R . . . .
H5B H 0.8336 0.8401 0.1884 0.057 Uiso 1 1 calc R . . . .
C6 C 0.8318(4) 0.8460(3) 0.0497(3) 0.0544(11) Uani 1 1 d . . . . .
H6 H 0.8954 0.8512 0.0952 0.065 Uiso 1 1 calc R . . . .
C7 C 0.8327(4) 0.9007(3) -0.0119(3) 0.0564(12) Uani 1 1 d . . . . .
C8 C 0.9121(6) 0.9056(4) -0.0376(5) 0.087(2) Uani 1 1 d . . . . .
H8 H 0.9668 0.8737 -0.0164 0.105 Uiso 1 1 calc R . . . .
C9 C 0.9135(7) 0.9572(5) -0.0948(6) 0.109(3) Uani 1 1 d . . . . .
H9 H 0.9682 0.9600 -0.1130 0.130 Uiso 1 1 calc R . . . .
C10 C 0.8350(6) 1.0028(4) -0.1236(5) 0.089(2) Uani 1 1 d . . . . .
H10 H 0.8354 1.0376 -0.1625 0.107 Uiso 1 1 calc R . . . .
C11 C 0.7557(6) 1.0005(4) -0.0988(4) 0.0775(17) Uani 1 1 d . . . . .
H11 H 0.7020 1.0334 -0.1198 0.093 Uiso 1 1 calc R . . . .
C12 C 0.7544(5) 0.9490(3) -0.0419(4) 0.0656(14) Uani 1 1 d . . . . .
H12 H 0.6997 0.9471 -0.0237 0.079 Uiso 1 1 calc R . . . .
C13 C 0.5377(4) 0.8088(3) -0.1190(3) 0.0588(12) Uani 1 1 d . . . . .
C14 C 0.4451(5) 0.8416(4) -0.1588(4) 0.0760(17) Uani 1 1 d . . . . .
H14 H 0.3921 0.8359 -0.1391 0.091 Uiso 1 1 calc R . . . .
C15 C 0.4315(6) 0.8823(4) -0.2267(5) 0.094(2) Uani 1 1 d . . . . .
H15 H 0.3696 0.9053 -0.2525 0.113 Uiso 1 1 calc R . . . .
C16 C 0.5079(6) 0.8896(4) -0.2571(4) 0.0823(19) Uani 1 1 d . . . . .
H16 H 0.4976 0.9166 -0.3042 0.099 Uiso 1 1 calc R . . . .
C17 C 0.5990(5) 0.8574(4) -0.2187(4) 0.0765(17) Uani 1 1 d . . . . .
H17 H 0.6515 0.8632 -0.2389 0.092 Uiso 1 1 calc R . . . .
C18 C 0.6136(5) 0.8164(3) -0.1502(3) 0.0671(15) Uani 1 1 d . . . . .
H18 H 0.6757 0.7936 -0.1247 0.081 Uiso 1 1 calc R . . . .
C19 C 0.5279(3) 0.8102(3) 0.0407(3) 0.0527(11) Uani 1 1 d . . . . .
C20 C 0.5207(4) 0.8861(3) 0.0336(4) 0.0625(13) Uani 1 1 d . . . . .
H20 H 0.5217 0.9090 -0.0134 0.075 Uiso 1 1 calc R . . . .
C21 C 0.5119(5) 0.9277(3) 0.0952(4) 0.0694(15) Uani 1 1 d . . . . .
H21 H 0.5063 0.9791 0.0897 0.083 Uiso 1 1 calc R . . . .
C22 C 0.5114(4) 0.8956(4) 0.1637(4) 0.0700(15) Uani 1 1 d . . . . .
H22 H 0.5068 0.9248 0.2059 0.084 Uiso 1 1 calc R . . . .
C23 C 0.5176(4) 0.8203(4) 0.1716(4) 0.0662(15) Uani 1 1 d . . . . .
H23 H 0.5170 0.7978 0.2189 0.079 Uiso 1 1 calc R . . . .
C24 C 0.5247(4) 0.7790(3) 0.1101(3) 0.0569(12) Uani 1 1 d . . . . .
H24 H 0.5275 0.7275 0.1152 0.068 Uiso 1 1 calc R . . . .
C25 C 0.4461(4) 0.6930(3) -0.0689(4) 0.0646(14) Uani 1 1 d . . . . .
C26 C 0.3635(5) 0.7006(5) -0.0481(6) 0.107(3) Uani 1 1 d . . . . .
H26 H 0.3608 0.7380 -0.0125 0.128 Uiso 1 1 calc R . . . .
C27 C 0.2834(6) 0.6538(6) -0.0789(8) 0.137(5) Uani 1 1 d . . . . .
H27 H 0.2257 0.6600 -0.0652 0.165 Uiso 1 1 calc R . . . .
C28 C 0.2873(5) 0.5988(4) -0.1288(6) 0.101(3) Uani 1 1 d . . . . .
H28 H 0.2335 0.5657 -0.1478 0.122 Uiso 1 1 calc R . . . .
C29 C 0.3659(5) 0.5915(4) -0.1509(4) 0.082(2) Uani 1 1 d . . . . .
H29 H 0.3674 0.5539 -0.1867 0.099 Uiso 1 1 calc R . . . .
C30 C 0.4462(5) 0.6387(3) -0.1219(4) 0.0694(15) Uani 1 1 d . . . . .
H30 H 0.5017 0.6334 -0.1388 0.083 Uiso 1 1 calc R . . . .
C31 C 1.1108(4) 0.7444(3) 0.1509(3) 0.0510(11) Uani 1 1 d . . . . .
C32 C 1.0906(4) 0.7487(4) 0.0714(3) 0.0638(14) Uani 1 1 d . . . . .
H32 H 1.0280 0.7330 0.0363 0.077 Uiso 1 1 calc R . . . .
C33 C 1.1602(5) 0.7757(4) 0.0411(4) 0.0779(18) Uani 1 1 d . . . . .
H33 H 1.1449 0.7786 -0.0145 0.094 Uiso 1 1 calc R . . . .
C34 C 1.2509(5) 0.7982(3) 0.0912(4) 0.0701(16) Uani 1 1 d . . . . .
H34 H 1.2982 0.8171 0.0702 0.084 Uiso 1 1 calc R . . . .
C35 C 1.2734(4) 0.7935(4) 0.1712(4) 0.0664(14) Uani 1 1 d . . . . .
H35 H 1.3367 0.8086 0.2059 0.080 Uiso 1 1 calc R . . . .
C36 C 1.2039(4) 0.7667(3) 0.2020(3) 0.0600(13) Uani 1 1 d . . . . .
H36 H 1.2196 0.7634 0.2576 0.072 Uiso 1 1 calc R . . . .
C37 C 1.0993(4) 0.6367(3) 0.2561(3) 0.0526(11) Uani 1 1 d . . . . .
C38 C 1.1390(6) 0.6404(4) 0.3370(4) 0.083(2) Uani 1 1 d . . . . .
H38 H 1.1230 0.6805 0.3636 0.100 Uiso 1 1 calc R . . . .
C39 C 1.2022(6) 0.5864(5) 0.3808(4) 0.096(2) Uani 1 1 d . . . . .
H39 H 1.2287 0.5906 0.4368 0.115 Uiso 1 1 calc R . . . .
C40 C 1.2264(5) 0.5286(3) 0.3455(4) 0.0731(17) Uani 1 1 d . . . . .
H40 H 1.2687 0.4918 0.3761 0.088 Uiso 1 1 calc R . . . .
C41 C 1.1885(4) 0.5237(3) 0.2635(5) 0.0752(17) Uani 1 1 d . . . . .
H41 H 1.2065 0.4839 0.2374 0.090 Uiso 1 1 calc R . . . .
C42 C 1.1245(4) 0.5768(3) 0.2198(4) 0.0651(14) Uani 1 1 d . . . . .
H42 H 1.0973 0.5722 0.1638 0.078 Uiso 1 1 calc R . . . .
C43 C 1.0104(3) 0.7761(3) 0.2616(3) 0.0473(10) Uani 1 1 d . . . . .
C44 C 1.0366(4) 0.8479(3) 0.2567(3) 0.0542(11) Uani 1 1 d . . . . .
H44 H 1.0697 0.8607 0.2211 0.065 Uiso 1 1 calc R . . . .
C45 C 1.0155(4) 0.9015(3) 0.3027(4) 0.0631(13) Uani 1 1 d . . . . .
H45 H 1.0332 0.9506 0.2979 0.076 Uiso 1 1 calc R . . . .
C46 C 0.9686(4) 0.8833(3) 0.3555(3) 0.0633(14) Uani 1 1 d . . . . .
H46 H 0.9553 0.9196 0.3881 0.076 Uiso 1 1 calc R . . . .
C47 C 0.9412(4) 0.8121(3) 0.3605(3) 0.0599(13) Uani 1 1 d . . . . .
H47 H 0.9081 0.7997 0.3962 0.072 Uiso 1 1 calc R . . . .
C48 C 0.9614(4) 0.7585(3) 0.3143(3) 0.0533(11) Uani 1 1 d . . . . .
H48 H 0.9419 0.7097 0.3183 0.064 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 56.43(4) . . ?
S1 Fe1 S2 83.69(5) . . ?
S2 Fe1 Fe2 56.36(4) . . ?
P1 Fe1 Fe2 154.47(5) . . ?
P1 Fe1 S1 107.38(5) . . ?
P1 Fe1 S2 105.71(5) . . ?
C3 Fe1 Fe2 99.82(19) . . ?
C3 Fe1 S1 153.9(2) . . ?
C3 Fe1 S2 91.58(18) . . ?
C3 Fe1 P1 98.6(2) . . ?
C3 Fe1 C4 90.1(3) . . ?
C4 Fe1 Fe2 102.52(17) . . ?
C4 Fe1 S1 85.55(16) . . ?
C4 Fe1 S2 158.77(17) . . ?
C4 Fe1 P1 94.95(17) . . ?
S1 Fe2 Fe1 56.16(4) . . ?
S1 Fe2 S2 83.60(5) . . ?
S2 Fe2 Fe1 56.47(4) . . ?
P2 Fe2 Fe1 154.89(5) . . ?
P2 Fe2 S1 103.85(5) . . ?
P2 Fe2 S2 110.59(6) . . ?
C1 Fe2 Fe1 101.7(2) . . ?
C1 Fe2 S1 157.5(2) . . ?
C1 Fe2 S2 86.6(2) . . ?
C1 Fe2 P2 98.5(2) . . ?
C2 Fe2 Fe1 99.41(19) . . ?
C2 Fe2 S1 87.6(2) . . ?
C2 Fe2 S2 155.02(19) . . ?
C2 Fe2 P2 94.19(19) . . ?
C2 Fe2 C1 93.0(3) . . ?
Fe1 S1 Fe2 67.41(4) . . ?
C5 S1 Fe1 114.08(16) . . ?
C5 S1 Fe2 109.68(16) . . ?
Fe2 S2 Fe1 67.17(4) . . ?
C6 S2 Fe1 110.26(18) . . ?
C6 S2 Fe2 111.28(17) . . ?
C31 P1 Fe1 119.53(17) . . ?
C37 P1 Fe1 116.15(17) . . ?
C37 P1 C31 98.8(2) . . ?
C43 P1 Fe1 111.93(16) . . ?
C43 P1 C31 104.3(2) . . ?
C43 P1 C37 104.2(2) . . ?
C13 P2 Fe2 119.9(2) . . ?
C19 P2 Fe2 112.72(17) . . ?
C19 P2 C13 105.9(2) . . ?
C19 P2 C25 103.8(3) . . ?
C25 P2 Fe2 112.67(18) . . ?
C25 P2 C13 100.0(3) . . ?
C6 O5 C5 112.6(4) . . ?
O1 C1 Fe2 177.4(6) . . ?
O2 C2 Fe2 177.5(6) . . ?
O3 C3 Fe1 174.5(6) . . ?
O4 C4 Fe1 177.7(5) . . ?
S1 C5 H5A 108.3 . . ?
S1 C5 H5B 108.3 . . ?
O5 C5 S1 115.8(3) . . ?
O5 C5 H5A 108.3 . . ?
O5 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
S2 C6 H6 107.7 . . ?
O5 C6 S2 112.9(4) . . ?
O5 C6 H6 107.7 . . ?
O5 C6 C7 110.2(4) . . ?
C7 C6 S2 110.5(4) . . ?
C7 C6 H6 107.7 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 C12 118.8(6) . . ?
C12 C7 C6 120.3(5) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(7) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(7) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.5(7) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 120.3(6) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P2 120.6(5) . . ?
C18 C13 P2 120.4(4) . . ?
C18 C13 C14 118.9(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.6(6) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 P2 123.1(4) . . ?
C24 C19 P2 118.6(4) . . ?
C24 C19 C20 117.9(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(6) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(6) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.0(5) . . ?
C23 C24 H24 119.0 . . ?
C26 C25 P2 123.7(5) . . ?
C26 C25 C30 118.0(6) . . ?
C30 C25 P2 118.3(5) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(8) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(8) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.8(7) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 P1 121.7(4) . . ?
C32 C31 C36 118.9(5) . . ?
C36 C31 P1 119.3(4) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(6) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P1 124.8(5) . . ?
C38 C37 C42 117.2(5) . . ?
C42 C37 P1 117.9(4) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(7) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(7) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 118.9(6) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(6) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.4(6) . . ?
C41 C42 H42 119.3 . . ?
C44 C43 P1 122.6(4) . . ?
C44 C43 C48 118.2(5) . . ?
C48 C43 P1 118.6(4) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(5) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(5) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.9(5) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 H48 119.9 . . ?
C47 C48 C43 120.1(5) . . ?
C47 C48 H48 119.9 . . ?
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 Fe2 2.5176(10) . ?
Fe1 S1 2.2650(13) . ?
Fe1 S2 2.2769(15) . ?
Fe1 P1 2.2332(14) . ?
Fe1 C3 1.771(6) . ?
Fe1 C4 1.771(6) . ?
Fe2 S1 2.2721(14) . ?
Fe2 S2 2.2741(15) . ?
Fe2 P2 2.2417(15) . ?
Fe2 C1 1.779(6) . ?
Fe2 C2 1.766(7) . ?
S1 C5 1.830(5) . ?
S2 C6 1.866(5) . ?
P1 C31 1.838(5) . ?
P1 C37 1.827(5) . ?
P1 C43 1.822(5) . ?
P2 C13 1.835(6) . ?
P2 C19 1.831(5) . ?
P2 C25 1.833(6) . ?
O1 C1 1.144(8) . ?
O2 C2 1.145(8) . ?
O3 C3 1.144(7) . ?
O4 C4 1.134(7) . ?
O5 C5 1.413(6) . ?
O5 C6 1.397(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C7 1.500(7) . ?
C7 C8 1.373(9) . ?
C7 C12 1.389(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(8) . ?
C13 C18 1.394(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(7) . ?
C19 C24 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(10) . ?
C25 C30 1.381(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.327(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.361(7) . ?
C31 C36 1.399(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(8) . ?
C37 C42 1.391(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.343(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(7) . ?
C43 C48 1.400(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(8) . ?
C48 H48 0.9500 . ?
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
C18 H18 S2 0.95 2.76 3.617(6) 151.1 .
C32 H32 S2 0.95 2.78 3.560(6) 139.9 .
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 C5 O5 62.9(4) . . . . ?
Fe1 S2 C6 O5 -73.2(4) . . . . ?
Fe1 S2 C6 C7 162.8(3) . . . . ?
Fe1 P1 C31 C32 -2.1(5) . . . . ?
Fe1 P1 C31 C36 -179.4(4) . . . . ?
Fe1 P1 C37 C38 -124.1(5) . . . . ?
Fe1 P1 C37 C42 59.0(5) . . . . ?
Fe1 P1 C43 C44 -109.8(4) . . . . ?
Fe1 P1 C43 C48 61.1(4) . . . . ?
Fe2 S1 C5 O5 -10.4(4) . . . . ?
Fe2 S2 C6 O5 -0.7(4) . . . . ?
Fe2 S2 C6 C7 -124.7(3) . . . . ?
Fe2 P2 C13 C14 172.1(4) . . . . ?
Fe2 P2 C13 C18 -3.7(5) . . . . ?
Fe2 P2 C19 C20 118.7(4) . . . . ?
Fe2 P2 C19 C24 -54.0(4) . . . . ?
Fe2 P2 C25 C26 127.3(7) . . . . ?
Fe2 P2 C25 C30 -53.8(5) . . . . ?
S2 C6 C7 C8 -66.4(7) . . . . ?
S2 C6 C7 C12 115.7(5) . . . . ?
P1 C31 C32 C33 -178.3(5) . . . . ?
P1 C31 C36 C35 178.3(5) . . . . ?
P1 C37 C38 C39 -176.7(7) . . . . ?
P1 C37 C42 C41 176.0(5) . . . . ?
P1 C43 C44 C45 171.1(4) . . . . ?
P1 C43 C48 C47 -172.0(4) . . . . ?
P2 C13 C14 C15 -177.5(6) . . . . ?
P2 C13 C18 C17 177.4(5) . . . . ?
P2 C19 C20 C21 -171.9(5) . . . . ?
P2 C19 C24 C23 171.2(4) . . . . ?
P2 C25 C26 C27 -179.9(9) . . . . ?
P2 C25 C30 C29 178.7(5) . . . . ?
O5 C6 C7 C8 168.1(6) . . . . ?
O5 C6 C7 C12 -9.8(7) . . . . ?
C5 O5 C6 S2 74.5(5) . . . . ?
C5 O5 C6 C7 -161.4(4) . . . . ?
C6 O5 C5 S1 -69.0(5) . . . . ?
C6 C7 C8 C9 -179.6(7) . . . . ?
C6 C7 C12 C11 179.4(5) . . . . ?
C7 C8 C9 C10 0.8(14) . . . . ?
C8 C7 C12 C11 1.5(9) . . . . ?
C8 C9 C10 C11 0.3(15) . . . . ?
C9 C10 C11 C12 -0.4(13) . . . . ?
C10 C11 C12 C7 -0.5(10) . . . . ?
C12 C7 C8 C9 -1.6(12) . . . . ?
C13 P2 C19 C20 -14.2(5) . . . . ?
C13 P2 C19 C24 173.0(4) . . . . ?
C13 P2 C25 C26 -104.2(7) . . . . ?
C13 P2 C25 C30 74.7(5) . . . . ?
C13 C14 C15 C16 1.6(12) . . . . ?
C14 C13 C18 C17 1.5(9) . . . . ?
C14 C15 C16 C17 -1.4(12) . . . . ?
C15 C16 C17 C18 1.3(11) . . . . ?
C16 C17 C18 C13 -1.4(10) . . . . ?
C18 C13 C14 C15 -1.7(10) . . . . ?
C19 P2 C13 C14 -59.1(5) . . . . ?
C19 P2 C13 C18 125.2(5) . . . . ?
C19 P2 C25 C26 5.0(8) . . . . ?
C19 P2 C25 C30 -176.1(5) . . . . ?
C19 C20 C21 C22 0.7(9) . . . . ?
C20 C19 C24 C23 -1.9(8) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 C24 0.3(9) . . . . ?
C22 C23 C24 C19 1.3(8) . . . . ?
C24 C19 C20 C21 0.9(8) . . . . ?
C25 P2 C13 C14 48.5(5) . . . . ?
C25 P2 C13 C18 -127.2(5) . . . . ?
C25 P2 C19 C20 -119.1(5) . . . . ?
C25 P2 C19 C24 68.2(4) . . . . ?
C25 C26 C27 C28 1.4(18) . . . . ?
C26 C25 C30 C29 -2.3(10) . . . . ?
C26 C27 C28 C29 -2.8(17) . . . . ?
C27 C28 C29 C30 1.6(13) . . . . ?
C28 C29 C30 C25 1.0(10) . . . . ?
C30 C25 C26 C27 1.1(14) . . . . ?
C31 P1 C37 C38 106.7(6) . . . . ?
C31 P1 C37 C42 -70.2(5) . . . . ?
C31 P1 C43 C44 20.8(5) . . . . ?
C31 P1 C43 C48 -168.3(4) . . . . ?
C31 C32 C33 C34 0.3(11) . . . . ?
C32 C31 C36 C35 0.9(8) . . . . ?
C32 C33 C34 C35 0.6(11) . . . . ?
C33 C34 C35 C36 -0.7(10) . . . . ?
C34 C35 C36 C31 0.0(9) . . . . ?
C36 C31 C32 C33 -1.1(9) . . . . ?
C37 P1 C31 C32 124.8(5) . . . . ?
C37 P1 C31 C36 -52.5(5) . . . . ?
C37 P1 C43 C44 123.9(4) . . . . ?
C37 P1 C43 C48 -65.2(4) . . . . ?
C37 C38 C39 C40 -0.2(14) . . . . ?
C38 C37 C42 C41 -1.1(9) . . . . ?
C38 C39 C40 C41 1.1(13) . . . . ?
C39 C40 C41 C42 -1.9(10) . . . . ?
C40 C41 C42 C37 2.0(10) . . . . ?
C42 C37 C38 C39 0.2(11) . . . . ?
C43 P1 C31 C32 -128.0(5) . . . . ?
C43 P1 C31 C36 54.7(5) . . . . ?
C43 P1 C37 C38 -0.5(6) . . . . ?
C43 P1 C37 C42 -177.4(4) . . . . ?
C43 C44 C45 C46 0.9(8) . . . . ?
C44 C43 C48 C47 -0.8(7) . . . . ?
C44 C45 C46 C47 -1.5(9) . . . . ?
C45 C46 C47 C48 0.9(9) . . . . ?
C46 C47 C48 C43 0.2(8) . . . . ?
C48 C43 C44 C45 0.2(8) . . . . ?
