#------------------------------------------------------------------------------
#$Date: 2021-11-15 10:45:10 +0200 (Mon, 15 Nov 2021) $
#$Revision: 270645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565208.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_1565208
loop_
_publ_author_name
'Li, Jian-Rong'
'Hu, Meng-Yuan'
'Zhao, Pei-Hua'
'Tian, Wen-Jing'
'Xu, Ting-Ting'
'Li, Yu-Long'
_publ_section_title
;
 Asymmetrically PNP-chelate diiron ethanedithiolate complexes
 Fe2(μ-edt)(CO)4{κ-(Ph2P)2NR} as diiron subsite models of
 [FeFe]-hydrogenases: Structural and electrocatalytic investigation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119493
_journal_paper_doi               10.1016/j.ica.2020.119493
_journal_volume                  505
_journal_year                    2020
_chemical_formula_sum            'C35 H35 Fe2 N O4 P2 S2'
_chemical_formula_weight         771.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.334(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0913(7)
_cell_length_b                   20.9676(14)
_cell_length_c                   16.2187(11)
_cell_measurement_reflns_used    9387
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.56
_cell_volume                     3698.2(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.101
_diffrn_reflns_theta_max         25.101
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6570
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0452
_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)+(0.0583P)²+5.9018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5304
_reflns_number_total             6570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-505-119493.cif
_cod_data_source_block           20180504e_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565208
_shelx_shelxl_version_number     2018/3
_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_min   0.6237
_shelx_estimated_absorpt_t_max   0.7452
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.45401(5) 0.12027(3) 0.40653(3) 0.04189(16) Uani 1 1 d . . . . .
Fe2 Fe 0.24681(4) 0.15451(2) 0.32419(3) 0.03116(14) Uani 1 1 d . . . . .
S1 S 0.27303(8) 0.07712(4) 0.42112(5) 0.0382(2) Uani 1 1 d . . . . .
S2 S 0.35146(9) 0.20900(4) 0.43384(6) 0.0416(2) Uani 1 1 d . . . . .
P1 P 0.05145(8) 0.17602(4) 0.30910(6) 0.0352(2) Uani 1 1 d . . . . .
P2 P 0.14867(8) 0.09980(4) 0.21425(5) 0.0323(2) Uani 1 1 d . . . . .
O1 O 0.6033(4) 0.0981(3) 0.5748(2) 0.1148(17) Uani 1 1 d . . . . .
O2 O 0.5152(5) 0.0114(3) 0.3148(4) 0.1318(17) Uani 1 1 d . U . . .
O3 O 0.6128(4) 0.1968(2) 0.3229(3) 0.0991(13) Uani 1 1 d . . . . .
O4 O 0.3357(3) 0.24573(14) 0.21520(19) 0.0669(9) Uani 1 1 d . . . . .
N1 N 0.0084(3) 0.12910(15) 0.2232(2) 0.0450(7) Uani 1 1 d . . . . .
C1 C 0.5462(4) 0.1060(3) 0.5083(3) 0.0661(12) Uani 1 1 d . . . . .
C2 C 0.4885(5) 0.0542(2) 0.3518(4) 0.0857(18) Uani 1 1 d . . . . .
C3 C 0.5508(4) 0.1667(2) 0.3565(3) 0.0582(11) Uani 1 1 d . . . . .
C4 C 0.2973(4) 0.20950(17) 0.2567(2) 0.0418(8) Uani 1 1 d . . . . .
C5 C 0.2506(4) 0.11437(19) 0.5186(2) 0.0500(10) Uani 1 1 d . . . . .
H5A H 0.164514 0.111304 0.522205 0.060 Uiso 1 1 calc R U . . .
H5B H 0.298041 0.091331 0.565929 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2890(4) 0.1839(2) 0.5244(2) 0.0567(11) Uani 1 1 d . . . . .
H6A H 0.350440 0.190361 0.575170 0.068 Uiso 1 1 calc R U . . .
H6B H 0.218302 0.210146 0.528280 0.068 Uiso 1 1 calc R U . . .
C7 C -0.0314(3) 0.14662(19) 0.3876(3) 0.0477(9) Uani 1 1 d . . . . .
C8 C -0.0570(4) 0.0817(2) 0.3912(3) 0.0666(13) Uani 1 1 d . . . . .
H8 H -0.039570 0.054176 0.350145 0.080 Uiso 1 1 calc R U . . .
C9 C -0.1083(5) 0.0584(3) 0.4563(5) 0.095(2) Uani 1 1 d . . . . .
H9 H -0.126765 0.015210 0.457904 0.114 Uiso 1 1 calc R U . . .
C10 C -0.1318(6) 0.0971(4) 0.5169(5) 0.112(3) Uani 1 1 d . . . . .
H10 H -0.165911 0.080298 0.560283 0.135 Uiso 1 1 calc R U . . .
C11 C -0.1064(6) 0.1609(3) 0.5160(4) 0.100(2) Uani 1 1 d . . . . .
H11 H -0.122347 0.187321 0.558718 0.120 Uiso 1 1 calc R U . . .
C12 C -0.0562(4) 0.1861(2) 0.4502(3) 0.0666(13) Uani 1 1 d . . . . .
H12 H -0.039591 0.229496 0.448789 0.080 Uiso 1 1 calc R U . . .
C13 C -0.0171(4) 0.25439(17) 0.2850(2) 0.0413(8) Uani 1 1 d . . . . .
C14 C 0.0569(5) 0.30718(19) 0.2860(3) 0.0627(12) Uani 1 1 d . . . . .
H14 H 0.141934 0.302717 0.298312 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0048(6) 0.3671(2) 0.2686(4) 0.0793(15) Uani 1 1 d . . . . .
H15 H 0.055458 0.402411 0.268386 0.095 Uiso 1 1 calc R U . . .
C16 C -0.1186(6) 0.3747(2) 0.2520(3) 0.0730(14) Uani 1 1 d . . . . .
H16 H -0.152151 0.415288 0.242181 0.088 Uiso 1 1 calc R U . . .
C17 C -0.1942(5) 0.3230(2) 0.2497(3) 0.0645(12) Uani 1 1 d . . . . .
H17 H -0.279103 0.328006 0.236580 0.077 Uiso 1 1 calc R U . . .
C18 C -0.1431(4) 0.2629(2) 0.2670(3) 0.0532(10) Uani 1 1 d . . . . .
H18 H -0.194526 0.227807 0.266499 0.064 Uiso 1 1 calc R U . . .
C19 C 0.1756(3) 0.12532(16) 0.1122(2) 0.0380(8) Uani 1 1 d . . . . .
C20 C 0.1274(4) 0.18268(19) 0.0779(3) 0.0517(10) Uani 1 1 d . . . . .
H20 H 0.073418 0.205364 0.104047 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1582(5) 0.2065(2) 0.0060(3) 0.0667(13) Uani 1 1 d . . . . .
H21 H 0.124854 0.244894 -0.016381 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2369(5) 0.1740(3) -0.0321(3) 0.0740(15) Uani 1 1 d . . . . .
H22 H 0.257441 0.190213 -0.080930 0.089 Uiso 1 1 calc R U . . .
C23 C 0.2877(4) 0.1165(3) 0.0006(3) 0.0707(14) Uani 1 1 d . . . . .
H23 H 0.342309 0.094614 -0.025896 0.085 Uiso 1 1 calc R U . . .
C24 C 0.2563(4) 0.0922(2) 0.0729(2) 0.0519(10) Uani 1 1 d . . . . .
H24 H 0.289405 0.053671 0.095081 0.062 Uiso 1 1 calc R U . . .
C25 C 0.1264(3) 0.01403(15) 0.1976(2) 0.0366(8) Uani 1 1 d . . . . .
C26 C 0.0535(4) -0.00882(18) 0.1242(3) 0.0532(10) Uani 1 1 d . . . . .
H26 H 0.018144 0.019783 0.082565 0.064 Uiso 1 1 calc R U . . .
C27 C 0.0326(4) -0.0733(2) 0.1118(3) 0.0609(12) Uani 1 1 d . . . . .
H27 H -0.017727 -0.087742 0.062608 0.073 Uiso 1 1 calc R U . . .
C28 C 0.0858(5) -0.11602(19) 0.1719(3) 0.0659(13) Uani 1 1 d . . . . .
H28 H 0.071592 -0.159487 0.163666 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1596(5) -0.09453(19) 0.2438(3) 0.0678(14) Uani 1 1 d . . . . .
H29 H 0.196949 -0.123556 0.284191 0.081 Uiso 1 1 calc R U . . .
C30 C 0.1793(4) -0.02980(18) 0.2571(2) 0.0545(11) Uani 1 1 d . . . . .
H30 H 0.228926 -0.015746 0.306815 0.065 Uiso 1 1 calc R U . . .
C31 C -0.1162(6) 0.1020(4) 0.1942(5) 0.0277(18) Uani 0.434(7) 1 d D U P A 1
H31A H -0.087411 0.066767 0.164398 0.033 Uiso 0.434(7) 1 calc R U P A 1
H31B H -0.120355 0.083554 0.248393 0.033 Uiso 0.434(7) 1 calc R U P A 1
C31A C -0.1010(10) 0.1312(6) 0.1561(7) 0.091(3) Uani 0.566(7) 1 d D U P A 2
H31C H -0.152335 0.113323 0.192368 0.109 Uiso 0.566(7) 1 calc R U P A 2
H31D H -0.110380 0.176761 0.162777 0.109 Uiso 0.566(7) 1 calc R U P A 2
C32 C -0.2172(10) 0.0929(6) 0.1666(9) 0.088(4) Uani 0.434(7) 1 d D . P A 1
H32A H -0.258531 0.116634 0.204219 0.105 Uiso 0.434(7) 1 calc R U P A 1
H32B H -0.227107 0.048464 0.180389 0.105 Uiso 0.434(7) 1 calc R U P A 1
C32A C -0.1739(7) 0.1297(4) 0.1028(5) 0.059(2) Uani 0.566(7) 1 d D . P A 2
H32C H -0.134125 0.112874 0.059278 0.071 Uiso 0.566(7) 1 calc R U P A 2
H32D H -0.187879 0.174444 0.089080 0.071 Uiso 0.566(7) 1 calc R U P A 2
C33 C -0.3088(9) 0.1001(5) 0.0789(6) 0.146(3) Uani 1 1 d D U . . .
H33 H -0.258445 0.128128 0.050990 0.176 Uiso 0.434(7) 1 calc R U P A 1
H33A H -0.346639 0.138726 0.096484 0.176 Uiso 0.566(7) 1 calc R U P A 2
C34 C -0.304(2) 0.0577(12) 0.0428(16) 0.167(9) Uani 0.434(7) 1 d . U P A 1
H34A H -0.329960 0.067100 -0.015928 0.251 Uiso 0.434(7) 1 calc R U P A 1
H34B H -0.355889 0.025526 0.059021 0.251 Uiso 0.434(7) 1 calc R U P A 1
H34C H -0.220295 0.042594 0.052959 0.251 Uiso 0.434(7) 1 calc R U P A 1
C34A C -0.3394(13) 0.1199(7) -0.0153(9) 0.126(5) Uani 0.566(7) 1 d . U P A 2
H34D H -0.332606 0.165339 -0.019784 0.189 Uiso 0.566(7) 1 calc R U P A 2
H34E H -0.421727 0.106885 -0.039576 0.189 Uiso 0.566(7) 1 calc R U P A 2
H34F H -0.282754 0.099614 -0.044797 0.189 Uiso 0.566(7) 1 calc R U P A 2
C35 C -0.3881(14) 0.1509(8) 0.1093(11) 0.118(6) Uani 0.434(7) 1 d D U P A 1
H35A H -0.341068 0.172293 0.157295 0.177 Uiso 0.434(7) 1 calc R U P A 1
H35B H -0.458624 0.131057 0.124534 0.177 Uiso 0.434(7) 1 calc R U P A 1
H35C H -0.414637 0.181192 0.065084 0.177 Uiso 0.434(7) 1 calc R U P A 1
C35A C -0.3936(19) 0.0565(10) 0.1172(13) 0.187(8) Uani 0.566(7) 1 d . U P A 2
H35D H -0.385339 0.065923 0.175943 0.280 Uiso 0.566(7) 1 calc R U P A 2
H35E H -0.371495 0.012786 0.110442 0.280 Uiso 0.566(7) 1 calc R U P A 2
H35F H -0.477257 0.063299 0.089207 0.280 Uiso 0.566(7) 1 calc R U P A 2
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'
N N 0.0061 0.0033 '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
C2 Fe1 C3 89.4(2) . .
C2 Fe1 C1 101.3(3) . .
C3 Fe1 C1 103.2(2) . .
C2 Fe1 S1 91.35(18) . .
C3 Fe1 S1 154.90(15) . .
C1 Fe1 S1 101.25(15) . .
C2 Fe1 S2 158.0(2) . .
C3 Fe1 S2 90.62(15) . .
C1 Fe1 S2 100.06(17) . .
S1 Fe1 S2 79.51(4) . .
C2 Fe1 Fe2 103.1(2) . .
C3 Fe1 Fe2 99.97(16) . .
C1 Fe1 Fe2 146.30(15) . .
S1 Fe1 Fe2 55.49(3) . .
S2 Fe1 Fe2 55.32(3) . .
C4 Fe2 P1 103.06(13) . .
C4 Fe2 P2 90.29(12) . .
P1 Fe2 P2 72.34(4) . .
C4 Fe2 S2 88.90(12) . .
P1 Fe2 S2 109.43(4) . .
P2 Fe2 S2 178.18(4) . .
C4 Fe2 S1 154.26(13) . .
P1 Fe2 S1 102.59(4) . .
P2 Fe2 S1 99.51(4) . .
S2 Fe2 S1 80.58(4) . .
C4 Fe2 Fe1 98.50(13) . .
P1 Fe2 Fe1 154.13(3) . .
P2 Fe2 Fe1 122.01(3) . .
S2 Fe2 Fe1 56.53(3) . .
S1 Fe2 Fe1 56.16(3) . .
C5 S1 Fe2 106.11(13) . .
C5 S1 Fe1 101.25(14) . .
Fe2 S1 Fe1 68.35(3) . .
C6 S2 Fe2 105.86(14) . .
C6 S2 Fe1 101.85(15) . .
Fe2 S2 Fe1 68.15(3) . .
N1 P1 C7 106.20(18) . .
N1 P1 C13 107.97(16) . .
C7 P1 C13 102.07(17) . .
N1 P1 Fe2 94.91(11) . .
C7 P1 Fe2 118.66(13) . .
C13 P1 Fe2 125.10(13) . .
N1 P1 P2 40.41(11) . .
C7 P1 P2 122.17(14) . .
C13 P1 P2 129.28(11) . .
Fe2 P1 P2 54.51(3) . .
N1 P2 C19 106.66(17) . .
N1 P2 C25 105.53(16) . .
C19 P2 C25 101.33(16) . .
N1 P2 Fe2 93.29(11) . .
C19 P2 Fe2 115.91(11) . .
C25 P2 Fe2 131.20(12) . .
N1 P2 P1 40.15(10) . .
C19 P2 P1 121.31(12) . .
C25 P2 P1 129.32(12) . .
Fe2 P2 P1 53.15(3) . .
C31A N1 P1 130.7(5) . .
C31 N1 P1 125.3(4) . .
C31A N1 P2 125.8(5) . .
C31 N1 P2 130.1(3) . .
P1 N1 P2 99.44(16) . .
O1 C1 Fe1 177.9(5) . .
O2 C2 Fe1 177.4(5) . .
O3 C3 Fe1 179.1(4) . .
O4 C4 Fe2 176.7(4) . .
C6 C5 S1 112.4(3) . .
C6 C5 H5A 109.1 . .
S1 C5 H5A 109.1 . .
C6 C5 H5B 109.1 . .
S1 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
C5 C6 S2 112.0(3) . .
C5 C6 H6A 109.2 . .
S2 C6 H6A 109.2 . .
C5 C6 H6B 109.2 . .
S2 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C12 C7 C8 118.9(4) . .
C12 C7 P1 120.9(3) . .
C8 C7 P1 119.7(3) . .
C9 C8 C7 119.7(6) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C10 C9 C8 121.0(6) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 120.9(5) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C12 119.4(6) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C7 C12 C11 120.1(5) . .
C7 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C18 118.3(4) . .
C14 C13 P1 120.0(3) . .
C18 C13 P1 121.6(3) . .
C13 C14 C15 120.2(5) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 120.8(5) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 120.2(4) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C18 119.4(5) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C13 C18 C17 121.1(4) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C24 C19 C20 118.9(4) . .
C24 C19 P2 120.5(3) . .
C20 C19 P2 120.1(3) . .
C21 C20 C19 121.1(4) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C22 C21 C20 119.8(5) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 120.8(4) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 119.5(5) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C19 C24 C23 119.9(4) . .
C19 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C30 C25 C26 117.9(3) . .
C30 C25 P2 121.7(3) . .
C26 C25 P2 120.4(3) . .
C27 C26 C25 121.1(4) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 120.1(4) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 119.7(4) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 120.5(4) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C25 C30 C29 120.8(4) . .
C25 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C32 C31 N1 166.7(10) . .
C32 C31 H31A 94.1 . .
N1 C31 H31A 94.1 . .
C32 C31 H31B 94.1 . .
N1 C31 H31B 94.1 . .
H31A C31 H31B 103.1 . .
C32A C31A N1 173.0(12) . .
C32A C31A H31C 92.2 . .
N1 C31A H31C 92.2 . .
C32A C31A H31D 92.2 . .
N1 C31A H31D 92.2 . .
H31C C31A H31D 103.0 . .
C31 C32 C33 138.2(13) . .
C31 C32 H32A 102.5 . .
C33 C32 H32A 102.5 . .
C31 C32 H32B 102.5 . .
C33 C32 H32B 102.5 . .
H32A C32 H32B 104.9 . .
C31A C32A C33 137.5(11) . .
C31A C32A H32C 102.7 . .
C33 C32A H32C 102.7 . .
C31A C32A H32D 102.7 . .
C33 C32A H32D 102.7 . .
H32C C32A H32D 105.0 . .
C34 C33 C35 148.5(19) . .
C35A C33 C34A 121.7(12) . .
C34 C33 C32 108.5(17) . .
C35 C33 C32 94.9(9) . .
C35A C33 C32A 139.1(11) . .
C34A C33 C32A 98.6(9) . .
C34 C33 H33 98.5 . .
C35 C33 H33 98.5 . .
C32 C33 H33 98.5 . .
C35A C33 H33A 92.5 . .
C34A C33 H33A 92.5 . .
C32A C33 H33A 92.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C34A H34D 109.5 . .
C33 C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C33 C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C35A H35D 109.5 . .
C33 C35A H35E 109.5 . .
H35D C35A H35E 109.5 . .
C33 C35A H35F 109.5 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.729(4) .
Fe1 C3 1.761(5) .
Fe1 C1 1.787(5) .
Fe1 S1 2.2562(10) .
Fe1 S2 2.2691(11) .
Fe1 Fe2 2.5247(7) .
Fe2 C4 1.755(4) .
Fe2 P1 2.1794(10) .
Fe2 P2 2.2175(9) .
Fe2 S2 2.2369(10) .
Fe2 S1 2.2382(10) .
S1 C5 1.824(4) .
S2 C6 1.821(4) .
P1 N1 1.696(3) .
P1 C7 1.818(4) .
P1 C13 1.821(4) .
P1 P2 2.5953(12) .
P2 N1 1.705(3) .
P2 C19 1.819(3) .
P2 C25 1.828(3) .
O1 C1 1.151(5) .
O2 C2 1.151(6) .
O3 C3 1.147(5) .
O4 C4 1.151(4) .
N1 C31A 1.462(11) .
N1 C31 1.483(8) .
C5 C6 1.516(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.379(6) .
C7 C8 1.394(6) .
C8 C9 1.382(7) .
C8 H8 0.9300 .
C9 C10 1.340(10) .
C9 H9 0.9300 .
C10 C11 1.369(10) .
C10 H10 0.9300 .
C11 C12 1.400(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.376(6) .
C13 C18 1.382(6) .
C14 C15 1.388(6) .
C14 H14 0.9300 .
C15 C16 1.351(8) .
C15 H15 0.9300 .
C16 C17 1.367(7) .
C16 H16 0.9300 .
C17 C18 1.386(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.383(5) .
C19 C20 1.387(5) .
C20 C21 1.371(6) .
C20 H20 0.9300 .
C21 C22 1.350(7) .
C21 H21 0.9300 .
C22 C23 1.390(7) .
C22 H22 0.9300 .
C23 C24 1.386(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.378(5) .
C25 C26 1.386(5) .
C26 C27 1.379(5) .
C26 H26 0.9300 .
C27 C28 1.369(6) .
C27 H27 0.9300 .
C28 C29 1.363(6) .
C28 H28 0.9300 .
C29 C30 1.385(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.137(11) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31A C32A 1.062(10) .
C31A H31C 0.9700 .
C31A H31D 0.9700 .
C32 C33 1.584(14) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32A C33 1.595(12) .
C32A H32C 0.9700 .
C32A H32D 0.9700 .
C33 C34 1.07(2) .
C33 C35 1.523(13) .
C33 C35A 1.53(2) .
C33 C34A 1.555(15) .
C33 H33 0.9800 .
C33 H33A 0.9800 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C34A H34D 0.9600 .
C34A H34E 0.9600 .
C34A H34F 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C35A H35D 0.9600 .
C35A H35E 0.9600 .
C35A H35F 0.9600 .
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
C7 P1 N1 C31A 81.2(8) . . . .
C13 P1 N1 C31A -27.6(8) . . . .
Fe2 P1 N1 C31A -157.0(7) . . . .
P2 P1 N1 C31A -157.9(8) . . . .
C7 P1 N1 C31 35.6(5) . . . .
C13 P1 N1 C31 -73.2(5) . . . .
Fe2 P1 N1 C31 157.4(4) . . . .
P2 P1 N1 C31 156.6(5) . . . .
C7 P1 N1 P2 -120.93(18) . . . .
C13 P1 N1 P2 130.21(17) . . . .
Fe2 P1 N1 P2 0.83(15) . . . .
C19 P2 N1 C31A 40.3(7) . . . .
C25 P2 N1 C31A -66.9(7) . . . .
Fe2 P2 N1 C31A 158.6(7) . . . .
P1 P2 N1 C31A 159.4(7) . . . .
C19 P2 N1 C31 86.0(5) . . . .
C25 P2 N1 C31 -21.2(5) . . . .
Fe2 P2 N1 C31 -155.7(5) . . . .
P1 P2 N1 C31 -154.9(6) . . . .
C19 P2 N1 P1 -119.11(17) . . . .
C25 P2 N1 P1 133.67(16) . . . .
Fe2 P2 N1 P1 -0.81(14) . . . .
Fe2 S1 C5 C6 -30.8(3) . . . .
Fe1 S1 C5 C6 39.7(3) . . . .
S1 C5 C6 S2 -2.1(4) . . . .
Fe2 S2 C6 C5 34.1(4) . . . .
Fe1 S2 C6 C5 -36.2(3) . . . .
N1 P1 C7 C12 -154.8(3) . . . .
C13 P1 C7 C12 -41.8(4) . . . .
Fe2 P1 C7 C12 100.2(3) . . . .
P2 P1 C7 C12 164.2(3) . . . .
N1 P1 C7 C8 33.4(4) . . . .
C13 P1 C7 C8 146.4(3) . . . .
Fe2 P1 C7 C8 -71.7(4) . . . .
P2 P1 C7 C8 -7.7(4) . . . .
C12 C7 C8 C9 1.1(7) . . . .
P1 C7 C8 C9 173.2(4) . . . .
C7 C8 C9 C10 -1.3(8) . . . .
C8 C9 C10 C11 0.4(10) . . . .
C9 C10 C11 C12 0.6(10) . . . .
C8 C7 C12 C11 -0.1(7) . . . .
P1 C7 C12 C11 -172.1(4) . . . .
C10 C11 C12 C7 -0.8(9) . . . .
N1 P1 C13 C14 -118.5(3) . . . .
C7 P1 C13 C14 129.8(3) . . . .
Fe2 P1 C13 C14 -8.7(4) . . . .
P2 P1 C13 C14 -78.7(4) . . . .
N1 P1 C13 C18 62.8(3) . . . .
C7 P1 C13 C18 -48.9(4) . . . .
Fe2 P1 C13 C18 172.6(3) . . . .
P2 P1 C13 C18 102.6(3) . . . .
C18 C13 C14 C15 -0.5(7) . . . .
P1 C13 C14 C15 -179.2(4) . . . .
C13 C14 C15 C16 1.2(8) . . . .
C14 C15 C16 C17 -2.0(9) . . . .
C15 C16 C17 C18 2.0(8) . . . .
C14 C13 C18 C17 0.5(6) . . . .
P1 C13 C18 C17 179.2(3) . . . .
C16 C17 C18 C13 -1.3(7) . . . .
N1 P2 C19 C24 -156.7(3) . . . .
C25 P2 C19 C24 -46.6(3) . . . .
Fe2 P2 C19 C24 101.0(3) . . . .
P1 P2 C19 C24 162.0(3) . . . .
N1 P2 C19 C20 31.4(3) . . . .
C25 P2 C19 C20 141.6(3) . . . .
Fe2 P2 C19 C20 -70.8(3) . . . .
P1 P2 C19 C20 -9.9(4) . . . .
C24 C19 C20 C21 0.3(6) . . . .
P2 C19 C20 C21 172.3(3) . . . .
C19 C20 C21 C22 -0.3(7) . . . .
C20 C21 C22 C23 -0.1(7) . . . .
C21 C22 C23 C24 0.5(7) . . . .
C20 C19 C24 C23 0.0(6) . . . .
P2 C19 C24 C23 -171.9(3) . . . .
C22 C23 C24 C19 -0.4(7) . . . .
N1 P2 C25 C30 -112.3(4) . . . .
C19 P2 C25 C30 136.7(3) . . . .
Fe2 P2 C25 C30 -3.4(4) . . . .
P1 P2 C25 C30 -75.2(4) . . . .
N1 P2 C25 C26 66.9(4) . . . .
C19 P2 C25 C26 -44.1(4) . . . .
Fe2 P2 C25 C26 175.7(3) . . . .
P1 P2 C25 C26 104.0(3) . . . .
C30 C25 C26 C27 1.3(6) . . . .
P2 C25 C26 C27 -177.9(4) . . . .
C25 C26 C27 C28 -1.1(8) . . . .
C26 C27 C28 C29 -0.1(8) . . . .
C27 C28 C29 C30 1.2(8) . . . .
C26 C25 C30 C29 -0.3(7) . . . .
P2 C25 C30 C29 178.9(4) . . . .
C28 C29 C30 C25 -1.0(8) . . . .
P1 N1 C31 C32 76(5) . . . .
P2 N1 C31 C32 -135(4) . . . .
N1 C31 C32 C33 57(6) . . . .
C31 C32 C33 C34 87(3) . . . .
C31 C32 C33 C35 -114.8(19) . . . .
C31A C32A C33 C35A -6(3) . . . .
C31A C32A C33 C34A -176.4(15) . . . .
