#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708813.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_7708813
loop_
_publ_author_name
'Xu, Sunlin'
'Yang, Dawei'
'Zhao, Jinfeng'
'Wang, Baomin'
'Qu, Jingping'
_publ_section_title
;
 Formation of thiolate-bridged diiron complexes featuring anionic
 isocyanide originated from the activation of counterions in the outer
 sphere
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03482K
_journal_year                    2021
_chemical_formula_moiety         'C44 H55 B F5 Fe2 N2 P S2'
_chemical_formula_sum            'C44 H55 B F5 Fe2 N2 P S2'
_chemical_formula_weight         924.49
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-13
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-13 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                97.2170(10)
_cell_angle_beta                 97.8230(10)
_cell_angle_gamma                103.6040(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1726(6)
_cell_length_b                   11.9179(7)
_cell_length_c                   18.6830(11)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      25.990
_cell_measurement_theta_min      2.194
_cell_volume                     2151.6(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0541
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.941
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.9030.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         17536
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      2.181
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0498
_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)+(0.0307P)²+0.5811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                13772
_reflns_number_total             17536
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03482k2.cif
_cod_data_source_block           3
_cod_depositor_comments
;

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C88 H110 B2 F10 Fe4 N4 P2 S4'
_cod_original_formula_weight         1848.99
_cod_original_formula_moiety         '2(C44 H55 B F5 Fe2 N2 P S2)'
_cod_original_formula_units_Z            1
_cod_database_code               7708813
_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_max   0.846
_shelx_estimated_absorpt_t_min   0.724
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.979(14)
 0.021(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H23A-H8B
 2.06 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C65(H65A,H65B), C67(H67A,H67B), C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C84(H84), C40(H40), C38(H38), C88(H88), C72(H72), C79(H79), C44(H44),
 C78(H78), C32(H32), C86(H86), C76(H76), C43(H43), C41(H41), C80(H80), C31(H31),
  C85(H85), C75(H75), C29(H29), C82(H82), C30(H30), C34(H34), C81(H81),
 C37(H37), C28(H28), C73(H73), C35(H35), C87(H87), C74(H74), C36(H36), C42(H42)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C6(H6A,H6B,
 H6C), C64(H64A,H64B,H64C), C50(H50A,H50B,H50C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C), C52(H52A,H52B,H52C), C68(H68A,H68B,H68C), C7(H7A,H7B,H7C),
 C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
  C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C51(H51A,H51B,H51C), C22(H22A,H22B,
 H22C), C66(H66A,H66B,H66C), C8(H8A,H8B,H8C), C53(H53A,H53B,H53C), C24(H24A,
 H24B,H24C), C62(H62A,H62B,H62C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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
Fe2 Fe 0.20582(8) 0.58715(7) 0.76250(5) 0.0175(2) Uani 1 1 d . . . . .
Fe1 Fe 0.35578(8) 0.63348(7) 0.65245(5) 0.0175(2) Uani 1 1 d . . . . .
Fe4 Fe 0.80894(8) 0.08464(7) 0.22152(5) 0.0182(2) Uani 1 1 d . . . . .
Fe3 Fe 0.73112(9) 0.11740(7) 0.35669(5) 0.0219(2) Uani 1 1 d . . . . .
S1 S 0.42796(15) 0.66775(14) 0.77282(9) 0.0218(4) Uani 1 1 d . . . . .
S3 S 0.60003(15) 0.06876(13) 0.24701(9) 0.0217(4) Uani 1 1 d . . . . .
S2 S 0.13122(15) 0.56562(14) 0.64303(9) 0.0222(4) Uani 1 1 d . . . . .
S4 S 0.94105(15) 0.15486(13) 0.33038(9) 0.0230(4) Uani 1 1 d . . . . .
P2 P 0.6202(2) 0.49555(17) 0.39592(11) 0.0385(5) Uani 1 1 d . . . . .
P1 P 0.2941(3) 0.99716(18) 0.57643(12) 0.0503(6) Uani 1 1 d . . . . .
F6 F 0.6797(5) 0.5033(4) 0.4811(2) 0.0596(13) Uani 1 1 d . . . . .
N4 N 0.8558(5) 0.3246(4) 0.1745(3) 0.0184(11) Uani 1 1 d . . . . .
F2 F 0.2496(5) 0.9053(4) 0.5037(2) 0.0623(13) Uani 1 1 d . . . . .
F9 F 0.7614(5) 0.5760(4) 0.3857(3) 0.0661(15) Uani 1 1 d . . . . .
F7 F 0.4822(4) 0.4081(4) 0.4074(3) 0.0569(13) Uani 1 1 d . . . . .
F8 F 0.5636(6) 0.4807(5) 0.3122(2) 0.0749(16) Uani 1 1 d . . . . .
N2 N 0.1542(5) 0.8242(4) 0.8135(3) 0.0186(11) Uani 1 1 d . . . . .
F10 F 0.5605(5) 0.6045(4) 0.4131(3) 0.0681(15) Uani 1 1 d . . . . .
F5 F 0.2708(6) 1.0985(4) 0.5327(3) 0.0768(17) Uani 1 1 d . . . . .
N1 N 0.3360(5) 0.7890(5) 0.6448(3) 0.0240(12) Uani 1 1 d . . . . .
N3 N 0.7180(5) 0.2771(5) 0.3635(3) 0.0249(12) Uani 1 1 d . . . . .
F1 F 0.4498(5) 1.0193(4) 0.5634(3) 0.0753(17) Uani 1 1 d . . . . .
C39 C 0.2696(6) 1.0417(5) 0.8708(3) 0.0198(13) Uani 1 1 d . . . . .
C26 C 0.1730(6) 0.7373(5) 0.7883(3) 0.0170(13) Uani 1 1 d . . . . .
C83 C 0.9971(6) 0.5423(5) 0.2009(3) 0.0199(13) Uani 1 1 d . . . . .
C2 C 0.4726(6) 0.5073(6) 0.6355(4) 0.0281(16) Uani 1 1 d . . . . .
C4 C 0.5006(6) 0.6709(6) 0.5792(4) 0.0249(15) Uani 1 1 d . . . . .
C84 C 1.1148(6) 0.6212(5) 0.1889(3) 0.0253(14) Uani 1 1 d . . . . .
H84 H 1.140270 0.614522 0.141782 0.030 Uiso 1 1 calc R U . . .
C33 C 0.0079(6) 0.9768(5) 0.8046(3) 0.0211(14) Uani 1 1 d . . . . .
C40 C 0.3269(7) 1.1170(6) 0.9363(4) 0.0296(16) Uani 1 1 d . . . . .
H40 H 0.279240 1.111701 0.976544 0.035 Uiso 1 1 calc R U . . .
F4 F 0.3382(10) 1.0827(5) 0.6499(3) 0.141(4) Uani 1 1 d . . . . .
C45 C 0.7688(7) -0.0130(6) 0.4207(3) 0.0313(16) Uani 1 1 d . . . . .
F3 F 0.1423(7) 0.9669(6) 0.5899(4) 0.122(3) Uani 1 1 d . . . . .
C47 C 0.5698(7) 0.0486(6) 0.4113(4) 0.0334(17) Uani 1 1 d . . . . .
C38 C -0.0114(7) 0.9511(5) 0.7285(4) 0.0275(15) Uani 1 1 d . . . . .
H38 H 0.045506 0.908800 0.706848 0.033 Uiso 1 1 calc R U . . .
C56 C 0.9418(7) -0.0283(5) 0.1997(4) 0.0288(16) Uani 1 1 d . . . . .
C88 C 0.9648(6) 0.5595(5) 0.2713(3) 0.0229(14) Uani 1 1 d . . . . .
H88 H 0.884444 0.509558 0.281607 0.027 Uiso 1 1 calc R U . . .
C59 C 0.7217(7) -0.0704(5) 0.1388(3) 0.0264(15) Uani 1 1 d . . . . .
C77 C 0.7564(6) 0.4772(5) 0.1134(3) 0.0201(13) Uani 1 1 d . . . . .
C72 C 1.1098(7) 0.3957(5) 0.0808(4) 0.0286(16) Uani 1 1 d . . . . .
H72 H 1.165194 0.424868 0.127647 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3770(6) 0.5904(6) 0.5421(4) 0.0279(16) Uani 1 1 d . . . . .
C79 C 0.6206(7) 0.5746(6) 0.0371(4) 0.0337(17) Uani 1 1 d . . . . .
H79 H 0.611792 0.615169 -0.003154 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3429(7) 1.0593(5) 0.8128(4) 0.0263(15) Uani 1 1 d . . . . .
H44 H 0.305681 1.013149 0.765986 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3840(7) 0.4393(6) 0.8594(4) 0.0390(18) Uani 1 1 d . . . . .
H20A H 0.401910 0.376085 0.826400 0.058 Uiso 1 1 calc R U . . .
H20B H 0.380666 0.416958 0.908004 0.058 Uiso 1 1 calc R U . . .
H20C H 0.457575 0.510785 0.863300 0.058 Uiso 1 1 calc R U . . .
C78 C 0.7390(7) 0.5389(5) 0.0554(3) 0.0266(15) Uani 1 1 d . . . . .
H78 H 0.810764 0.556883 0.027754 0.032 Uiso 1 1 calc R U . . .
C1 C 0.3632(7) 0.4879(6) 0.5758(4) 0.0311(16) Uani 1 1 d . . . . .
C32 C 0.1777(7) 0.8880(5) 0.9905(4) 0.0305(16) Uani 1 1 d . . . . .
H32 H 0.272436 0.914810 0.988310 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0938(7) 0.3877(6) 0.7122(4) 0.045(2) Uani 1 1 d . . . . .
H17A H -0.145237 0.447161 0.707324 0.068 Uiso 1 1 calc R U . . .
H17B H -0.149466 0.321314 0.729825 0.068 Uiso 1 1 calc R U . . .
H17C H -0.072275 0.360943 0.664488 0.068 Uiso 1 1 calc R U . . .
C71 C 0.9722(6) 0.3999(5) 0.0710(3) 0.0214(14) Uani 1 1 d . . . . .
C86 C 1.1622(7) 0.7222(6) 0.3124(4) 0.0329(17) Uani 1 1 d . . . . .
H86 H 1.218485 0.782294 0.349840 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5576(7) 0.6222(6) 0.6380(4) 0.0322(17) Uani 1 1 d . . . . .
C12 C 0.0351(6) 0.4388(5) 0.7651(4) 0.0263(15) Uani 1 1 d . . . . .
C27 C 0.0816(7) 0.8981(5) 0.9318(3) 0.0241(15) Uani 1 1 d . . . . .
C21 C 0.4876(7) 0.8259(5) 0.8039(3) 0.0282(15) Uani 1 1 d . . . . .
H21A H 0.570094 0.857494 0.782834 0.034 Uiso 1 1 calc R U . . .
H21B H 0.415301 0.863419 0.785818 0.034 Uiso 1 1 calc R U . . .
C76 C 0.8993(7) 0.3575(5) -0.0006(4) 0.0301(16) Uani 1 1 d . . . . .
H76 H 0.805540 0.358637 -0.010621 0.036 Uiso 1 1 calc R U . . .
C43 C 0.4673(6) 1.1415(5) 0.8216(4) 0.0266(15) Uani 1 1 d . . . . .
H43 H 0.513730 1.150183 0.781076 0.032 Uiso 1 1 calc R U . . .
C58 C 0.7997(7) 0.0219(5) 0.1097(3) 0.0268(15) Uani 1 1 d . . . . .
C55 C 0.8094(7) -0.1018(6) 0.1935(4) 0.0280(16) Uani 1 1 d . . . . .
C41 C 0.4519(7) 1.2002(6) 0.9448(4) 0.0322(16) Uani 1 1 d . . . . .
H41 H 0.487515 1.250328 0.990432 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2878(7) 0.6041(6) 0.4757(4) 0.0379(18) Uani 1 1 d . . . . .
H10A H 0.194499 0.555515 0.473072 0.057 Uiso 1 1 calc R U . . .
H10B H 0.324108 0.579407 0.432024 0.057 Uiso 1 1 calc R U . . .
H10C H 0.285975 0.686284 0.478074 0.057 Uiso 1 1 calc R U . . .
C70 C 0.8321(6) 0.2360(5) 0.1958(3) 0.0174(13) Uani 1 1 d . . . . .
C48 C 0.6697(8) 0.1320(6) 0.4628(4) 0.0349(18) Uani 1 1 d . . . . .
C80 C 0.5164(7) 0.5519(6) 0.0764(4) 0.0369(18) Uani 1 1 d . . . . .
H80 H 0.435100 0.576295 0.063530 0.044 Uiso 1 1 calc R U . . .
C57 C 0.9372(7) 0.0494(5) 0.1468(4) 0.0320(17) Uani 1 1 d . . . . .
C31 C 0.1424(8) 0.8416(6) 1.0508(4) 0.0374(18) Uani 1 1 d . . . . .
H31 H 0.211912 0.835400 1.088447 0.045 Uiso 1 1 calc R U . . .
C85 C 1.1943(7) 0.7082(6) 0.2438(4) 0.0347(17) Uani 1 1 d . . . . .
H85 H 1.273641 0.759922 0.233730 0.042 Uiso 1 1 calc R U . . .
C46 C 0.6308(7) -0.0450(6) 0.3867(4) 0.0319(16) Uani 1 1 d . . . . .
C65 C 0.5195(6) 0.1835(6) 0.2220(3) 0.0270(15) Uani 1 1 d . . . . .
H65A H 0.452277 0.193001 0.254401 0.032 Uiso 1 1 calc R U . . .
H65B H 0.590496 0.258589 0.229162 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1563(7) 0.3974(5) 0.7666(4) 0.0253(15) Uani 1 1 d . . . . .
C15 C 0.2484(7) 0.4611(5) 0.8296(3) 0.0252(15) Uani 1 1 d . . . . .
C75 C 0.9581(8) 0.3142(6) -0.0571(4) 0.0377(18) Uani 1 1 d . . . . .
H75 H 0.905045 0.288064 -0.104777 0.045 Uiso 1 1 calc R U . . .
C29 C -0.0924(8) 0.8122(6) 1.0016(4) 0.0390(19) Uani 1 1 d . . . . .
H29 H -0.186657 0.785837 1.004985 0.047 Uiso 1 1 calc R U . . .
C82 C 0.6504(6) 0.4585(5) 0.1532(4) 0.0272(15) Uani 1 1 d . . . . .
H82 H 0.660013 0.420389 0.194537 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0058(8) 0.8039(6) 1.0570(4) 0.0377(18) Uani 1 1 d . . . . .
H30 H -0.019423 0.772767 1.098984 0.045 Uiso 1 1 calc R U . . .
C34 C -0.0782(6) 1.0408(5) 0.8323(4) 0.0319(17) Uani 1 1 d . . . . .
H34 H -0.067184 1.063572 0.883849 0.038 Uiso 1 1 calc R U . . .
C81 C 0.5301(7) 0.4931(6) 0.1353(4) 0.0350(17) Uani 1 1 d . . . . .
H81 H 0.458401 0.476527 0.163085 0.042 Uiso 1 1 calc R U . . .
C37 C -0.1102(7) 0.9844(6) 0.6826(4) 0.0344(17) Uani 1 1 d . . . . .
H37 H -0.118392 0.966376 0.630954 0.041 Uiso 1 1 calc R U . . .
C67 C 1.0211(6) 0.3114(5) 0.3456(4) 0.0280(15) Uani 1 1 d . . . . .
H67A H 0.955777 0.352260 0.323242 0.034 Uiso 1 1 calc R U . . .
H67B H 1.043535 0.341306 0.398831 0.034 Uiso 1 1 calc R U . . .
C49 C 0.7949(8) 0.0988(6) 0.4674(4) 0.0370(18) Uani 1 1 d . . . . .
C6 C 0.2599(7) 0.3741(6) 0.5450(4) 0.0424(19) Uani 1 1 d . . . . .
H6A H 0.270372 0.316241 0.576816 0.064 Uiso 1 1 calc R U . . .
H6B H 0.274617 0.346056 0.495865 0.064 Uiso 1 1 calc R U . . .
H6C H 0.167182 0.385560 0.542155 0.064 Uiso 1 1 calc R U . . .
C28 C -0.0558(7) 0.8590(5) 0.9398(4) 0.0307(16) Uani 1 1 d . . . . .
H28 H -0.126109 0.864436 0.902265 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1879(7) 0.5418(5) 0.8660(3) 0.0271(15) Uani 1 1 d . . . . .
C64 C 0.5738(7) -0.1317(6) 0.1096(4) 0.051(2) Uani 1 1 d . . . . .
H64A H 0.530254 -0.163252 0.149034 0.076 Uiso 1 1 calc R U . . .
H64B H 0.568228 -0.195844 0.070020 0.076 Uiso 1 1 calc R U . . .
H64C H 0.526371 -0.076052 0.090710 0.076 Uiso 1 1 calc R U . . .
C50 C 0.8707(8) -0.0847(6) 0.4185(4) 0.046(2) Uani 1 1 d . . . . .
H50A H 0.903297 -0.095790 0.468328 0.068 Uiso 1 1 calc R U . . .
H50B H 0.948625 -0.044319 0.397792 0.068 Uiso 1 1 calc R U . . .
H50C H 0.827266 -0.161095 0.388053 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0337(7) 0.6697(7) 0.6250(4) 0.0377(18) Uani 1 1 d . . . . .
H23A H -0.049017 0.652848 0.648292 0.045 Uiso 1 1 calc DR U . . .
H23B H 0.089758 0.749242 0.647451 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2448(9) 0.6180(6) 0.9388(4) 0.043(2) Uani 1 1 d . . . . .
H19A H 0.344574 0.646505 0.943409 0.064 Uiso 1 1 calc R U . . .
H19B H 0.223152 0.572739 0.977873 0.064 Uiso 1 1 calc R U . . .
H19C H 0.203802 0.684708 0.942665 0.064 Uiso 1 1 calc R U . . .
C18 C -0.0541(8) 0.5822(6) 0.8516(5) 0.049(2) Uani 1 1 d . . . . .
H18A H -0.010416 0.656373 0.884445 0.074 Uiso 1 1 calc R U . . .
H18B H -0.112777 0.529449 0.877349 0.074 Uiso 1 1 calc R U . . .
H18C H -0.110090 0.596925 0.808502 0.074 Uiso 1 1 calc R U . . .
C73 C 1.1685(7) 0.3505(6) 0.0243(4) 0.0349(17) Uani 1 1 d . . . . .
H73 H 1.262043 0.348417 0.033569 0.042 Uiso 1 1 calc R U . . .
B2 B 0.8986(7) 0.4394(6) 0.1372(4) 0.0206(15) Uani 1 1 d . . . . .
C35 C -0.1786(7) 1.0722(6) 0.7878(4) 0.0380(18) Uani 1 1 d . . . . .
H35 H -0.236322 1.113824 0.809143 0.046 Uiso 1 1 calc R U . . .
C52 C 0.4227(7) 0.0492(7) 0.3878(4) 0.049(2) Uani 1 1 d . . . . .
H52A H 0.365747 0.008248 0.419540 0.074 Uiso 1 1 calc R U . . .
H52B H 0.391156 0.009578 0.336945 0.074 Uiso 1 1 calc R U . . .
H52C H 0.415432 0.130189 0.391454 0.074 Uiso 1 1 calc R U . . .
C87 C 1.0458(7) 0.6467(6) 0.3262(4) 0.0310(16) Uani 1 1 d . . . . .
H87 H 1.021606 0.654891 0.373580 0.037 Uiso 1 1 calc R U . . .
C74 C 1.0929(8) 0.3088(6) -0.0448(4) 0.0359(18) Uani 1 1 d . . . . .
H74 H 1.132664 0.276945 -0.083042 0.043 Uiso 1 1 calc R U . . .
C69 C 0.6892(7) 0.3630(6) 0.3752(3) 0.0281(15) Uani 1 1 d . . . . .
C68 C 1.1503(7) 0.3376(6) 0.3128(4) 0.0418(19) Uani 1 1 d . . . . .
H68A H 1.128280 0.308020 0.260096 0.063 Uiso 1 1 calc R U . . .
H68B H 1.216315 0.299409 0.336070 0.063 Uiso 1 1 calc R U . . .
H68C H 1.190364 0.422357 0.321020 0.063 Uiso 1 1 calc R U . . .
C36 C -0.1962(7) 1.0440(6) 0.7128(4) 0.0378(18) Uani 1 1 d . . . . .
H36 H -0.266131 1.065016 0.682369 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5246(7) 1.2107(6) 0.8879(4) 0.0334(17) Uani 1 1 d . . . . .
H42 H 0.612261 1.264458 0.894457 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3227(7) 0.8731(6) 0.6258(3) 0.0302(16) Uani 1 1 d . . . . .
C7 C 0.5109(8) 0.4222(7) 0.6800(5) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.540285 0.459687 0.731325 0.074 Uiso 1 1 calc R U . . .
H7B H 0.586267 0.395240 0.662195 0.074 Uiso 1 1 calc R U . . .
H7C H 0.431480 0.355222 0.675979 0.074 Uiso 1 1 calc R U . . .
C60 C 0.7732(9) -0.2144(6) 0.2242(4) 0.048(2) Uani 1 1 d . . . . .
H60A H 0.836505 -0.208256 0.269851 0.071 Uiso 1 1 calc R U . . .
H60B H 0.780584 -0.279484 0.188630 0.071 Uiso 1 1 calc R U . . .
H60C H 0.678936 -0.228539 0.234002 0.071 Uiso 1 1 calc R U . . .
C63 C 0.7528(9) 0.0734(7) 0.0439(4) 0.051(2) Uani 1 1 d . . . . .
H63A H 0.656175 0.073719 0.041996 0.077 Uiso 1 1 calc R U . . .
H63B H 0.763259 0.026149 -0.000801 0.077 Uiso 1 1 calc R U . . .
H63C H 0.808720 0.153764 0.047871 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5648(7) 0.7859(6) 0.5577(4) 0.0392(18) Uani 1 1 d . . . . .
H9A H 0.497753 0.806760 0.522403 0.059 Uiso 1 1 calc R U . . .
H9B H 0.644948 0.779209 0.535358 0.059 Uiso 1 1 calc R U . . .
H9C H 0.593486 0.846640 0.601270 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1643(7) 0.2919(5) 0.7185(4) 0.0381(18) Uani 1 1 d . . . . .
H16A H 0.144291 0.301724 0.667189 0.057 Uiso 1 1 calc R U . . .
H16B H 0.097210 0.223565 0.727368 0.057 Uiso 1 1 calc R U . . .
H16C H 0.256863 0.280427 0.729033 0.057 Uiso 1 1 calc R U . . .
C54 C 0.9282(8) 0.1605(7) 0.5156(4) 0.047(2) Uani 1 1 d . . . . .
H54A H 0.932165 0.132047 0.562595 0.070 Uiso 1 1 calc R U . . .
H54B H 0.936272 0.244834 0.523784 0.070 Uiso 1 1 calc R U . . .
H54C H 1.003920 0.145044 0.491917 0.070 Uiso 1 1 calc R U . . .
C61 C 1.0703(8) -0.0370(7) 0.2457(4) 0.053(2) Uani 1 1 d . . . . .
H61A H 1.130778 0.041564 0.263298 0.079 Uiso 1 1 calc R U . . .
H61B H 1.117374 -0.083667 0.216239 0.079 Uiso 1 1 calc R U . . .
H61C H 1.047029 -0.074733 0.287605 0.079 Uiso 1 1 calc R U . . .
B1 B 0.1271(7) 0.9403(6) 0.8574(4) 0.0212(16) Uani 1 1 d . . . . .
C51 C 0.5509(8) -0.1581(6) 0.3416(4) 0.0411(19) Uani 1 1 d . . . . .
H51A H 0.611528 -0.209997 0.334895 0.062 Uiso 1 1 calc R U . . .
H51B H 0.511245 -0.144263 0.293680 0.062 Uiso 1 1 calc R U . . .
H51C H 0.476971 -0.194718 0.366335 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0546(7) 0.5267(5) 0.8277(4) 0.0294(17) Uani 1 1 d . . . . .
C22 C 0.5216(8) 0.8559(6) 0.8855(4) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.560705 0.940472 0.899739 0.068 Uiso 1 1 calc R U . . .
H22B H 0.588472 0.814543 0.903908 0.068 Uiso 1 1 calc R U . . .
H22C H 0.437942 0.832321 0.906358 0.068 Uiso 1 1 calc R U . . .
C66 C 0.4486(7) 0.1544(6) 0.1443(4) 0.0431(19) Uani 1 1 d . . . . .
H66A H 0.516708 0.154825 0.111843 0.065 Uiso 1 1 calc R U . . .
H66B H 0.397885 0.212640 0.133866 0.065 Uiso 1 1 calc R U . . .
H66C H 0.384485 0.076624 0.135942 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6871(6) 0.6771(7) 0.6874(4) 0.048(2) Uani 1 1 d . . . . .
H8A H 0.726547 0.616486 0.705612 0.073 Uiso 1 1 calc R U . . .
H8B H 0.670678 0.728229 0.728701 0.073 Uiso 1 1 calc DR U . . .
H8C H 0.751107 0.723533 0.660937 0.073 Uiso 1 1 calc R U . . .
C53 C 0.6481(9) 0.2351(7) 0.5101(4) 0.054(2) Uani 1 1 d . . . . .
H53A H 0.565384 0.255011 0.487756 0.080 Uiso 1 1 calc R U . . .
H53B H 0.727679 0.302140 0.514702 0.080 Uiso 1 1 calc R U . . .
H53C H 0.636970 0.215715 0.558721 0.080 Uiso 1 1 calc R U . . .
C24 C -0.0101(8) 0.6670(8) 0.5436(4) 0.058(2) Uani 1 1 d . . . . .
H24A H -0.058185 0.586833 0.520196 0.087 Uiso 1 1 calc R U . . .
H24B H 0.071208 0.694139 0.521427 0.087 Uiso 1 1 calc R U . . .
H24C H -0.071553 0.718381 0.536561 0.087 Uiso 1 1 calc R U . . .
C62 C 1.0583(8) 0.1254(6) 0.1258(5) 0.057(3) Uani 1 1 d . . . . .
H62A H 1.034299 0.194699 0.110347 0.086 Uiso 1 1 calc R U . . .
H62B H 1.087246 0.082112 0.085246 0.086 Uiso 1 1 calc R U . . .
H62C H 1.133418 0.149695 0.167803 0.086 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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 Fe2 Fe1 51.76(5) . . ?
S1 Fe2 S2 102.98(7) . . ?
S1 Fe2 C11 113.47(17) . . ?
S2 Fe2 Fe1 51.38(5) . . ?
C26 Fe2 Fe1 99.57(17) . . ?
C26 Fe2 S1 90.80(18) . . ?
C26 Fe2 S2 97.01(18) . . ?
C26 Fe2 C12 114.9(2) . . ?
C26 Fe2 C11 149.7(2) . . ?
C26 Fe2 C15 130.8(2) . . ?
C26 Fe2 C14 93.5(2) . . ?
C26 Fe2 C13 85.4(2) . . ?
C12 Fe2 Fe1 129.53(17) . . ?
C12 Fe2 S1 151.13(17) . . ?
C12 Fe2 S2 87.33(18) . . ?
C12 Fe2 C11 38.0(2) . . ?
C11 Fe2 Fe1 109.58(17) . . ?
C11 Fe2 S2 94.89(18) . . ?
C15 Fe2 Fe1 118.95(17) . . ?
C15 Fe2 S1 90.41(18) . . ?
C15 Fe2 S2 130.43(18) . . ?
C15 Fe2 C12 63.3(2) . . ?
C15 Fe2 C11 37.6(2) . . ?
C14 Fe2 Fe1 151.33(19) . . ?
C14 Fe2 S1 103.0(2) . . ?
C14 Fe2 S2 151.8(2) . . ?
C14 Fe2 C12 64.5(3) . . ?
C14 Fe2 C11 64.5(2) . . ?
C14 Fe2 C15 38.8(2) . . ?
C14 Fe2 C13 38.7(3) . . ?
C13 Fe2 Fe1 166.9(2) . . ?
C13 Fe2 S1 140.9(2) . . ?
C13 Fe2 S2 116.2(2) . . ?
C13 Fe2 C12 38.6(2) . . ?
C13 Fe2 C11 64.4(2) . . ?
C13 Fe2 C15 64.2(2) . . ?
S1 Fe1 Fe2 51.31(5) . . ?
S2 Fe1 Fe2 51.66(5) . . ?
S2 Fe1 S1 102.81(7) . . ?
N1 Fe1 Fe2 99.02(15) . . ?
N1 Fe1 S1 96.09(16) . . ?
N1 Fe1 S2 91.06(16) . . ?
N1 Fe1 C2 147.9(2) . . ?
N1 Fe1 C4 84.2(2) . . ?
N1 Fe1 C5 95.6(2) . . ?
N1 Fe1 C1 134.4(2) . . ?
N1 Fe1 C3 110.3(3) . . ?
C2 Fe1 Fe2 110.32(17) . . ?
C2 Fe1 S1 92.42(19) . . ?
C2 Fe1 S2 117.11(19) . . ?
C2 Fe1 C4 64.9(2) . . ?
C4 Fe1 Fe2 170.96(18) . . ?
C4 Fe1 S1 120.12(19) . . ?
C4 Fe1 S2 137.06(19) . . ?
C5 Fe1 Fe2 147.95(19) . . ?
C5 Fe1 S1 154.16(18) . . ?
C5 Fe1 S2 99.93(18) . . ?
C5 Fe1 C2 66.1(3) . . ?
C5 Fe1 C4 38.8(2) . . ?
C5 Fe1 C1 39.4(3) . . ?
C5 Fe1 C3 65.8(3) . . ?
C1 Fe1 Fe2 117.20(19) . . ?
C1 Fe1 S1 127.7(2) . . ?
C1 Fe1 S2 90.77(19) . . ?
C1 Fe1 C2 38.7(3) . . ?
C1 Fe1 C4 64.5(3) . . ?
C1 Fe1 C3 64.8(3) . . ?
C3 Fe1 Fe2 132.81(19) . . ?
C3 Fe1 S1 88.54(19) . . ?
C3 Fe1 S2 154.8(2) . . ?
C3 Fe1 C2 38.9(2) . . ?
C3 Fe1 C4 38.7(2) . . ?
S3 Fe4 Fe3 51.55(5) . . ?
S3 Fe4 S4 102.55(7) . . ?
S3 Fe4 C55 101.51(19) . . ?
S4 Fe4 Fe3 51.40(5) . . ?
C56 Fe4 Fe3 120.90(18) . . ?
C56 Fe4 S3 138.14(19) . . ?
C56 Fe4 S4 88.70(18) . . ?
C56 Fe4 C59 63.4(2) . . ?
C56 Fe4 C55 37.4(2) . . ?
C59 Fe4 Fe3 124.39(17) . . ?
C59 Fe4 S3 87.38(17) . . ?
C59 Fe4 S4 145.02(18) . . ?
C59 Fe4 C55 37.4(2) . . ?
C58 Fe4 Fe3 160.30(19) . . ?
C58 Fe4 S3 110.50(19) . . ?
C58 Fe4 S4 146.85(19) . . ?
C58 Fe4 C56 65.0(2) . . ?
C58 Fe4 C59 38.4(2) . . ?
C58 Fe4 C55 63.8(2) . . ?
C55 Fe4 Fe3 108.41(17) . . ?
C55 Fe4 S4 107.68(18) . . ?
C70 Fe4 Fe3 101.74(17) . . ?
C70 Fe4 S3 95.91(18) . . ?
C70 Fe4 S4 92.12(18) . . ?
C70 Fe4 C56 124.2(3) . . ?
C70 Fe4 C59 120.5(2) . . ?
C70 Fe4 C58 87.1(2) . . ?
C70 Fe4 C55 149.8(2) . . ?
C70 Fe4 C57 88.4(2) . . ?
C57 Fe4 Fe3 156.4(2) . . ?
C57 Fe4 S3 149.4(2) . . ?
C57 Fe4 S4 107.6(2) . . ?
C57 Fe4 C56 39.4(2) . . ?
C57 Fe4 C59 64.7(2) . . ?
C57 Fe4 C58 39.3(3) . . ?
C57 Fe4 C55 64.3(2) . . ?
S3 Fe3 Fe4 51.41(5) . . ?
S4 Fe3 Fe4 51.75(5) . . ?
S4 Fe3 S3 102.76(7) . . ?
N3 Fe3 Fe4 100.67(15) . . ?
N3 Fe3 S3 91.63(16) . . ?
N3 Fe3 S4 95.03(16) . . ?
N3 Fe3 C45 143.4(2) . . ?
N3 Fe3 C47 99.8(3) . . ?
N3 Fe3 C48 82.8(2) . . ?
N3 Fe3 C46 139.7(2) . . ?
N3 Fe3 C49 104.2(3) . . ?
C45 Fe3 Fe4 111.97(19) . . ?
C45 Fe3 S3 121.47(19) . . ?
C45 Fe3 S4 92.50(19) . . ?
C45 Fe3 C48 64.8(3) . . ?
C47 Fe3 Fe4 139.8(2) . . ?
C47 Fe3 S3 93.89(19) . . ?
C47 Fe3 S4 157.4(2) . . ?
C47 Fe3 C45 65.5(3) . . ?
C47 Fe3 C48 38.4(3) . . ?
C47 Fe3 C46 40.0(3) . . ?
C47 Fe3 C49 65.3(3) . . ?
C48 Fe3 Fe4 176.5(2) . . ?
C48 Fe3 S3 128.7(2) . . ?
C48 Fe3 S4 128.5(2) . . ?
C46 Fe3 Fe4 111.84(19) . . ?
C46 Fe3 S3 90.64(19) . . ?
C46 Fe3 S4 123.5(2) . . ?
C46 Fe3 C45 38.1(2) . . ?
C46 Fe3 C48 64.9(3) . . ?
C49 Fe3 Fe4 139.7(2) . . ?
C49 Fe3 S3 155.5(2) . . ?
C49 Fe3 S4 94.5(2) . . ?
C49 Fe3 C45 39.4(3) . . ?
C49 Fe3 C48 38.5(3) . . ?
C49 Fe3 C46 65.2(3) . . ?
Fe2 S1 Fe1 76.94(6) . . ?
C21 S1 Fe2 117.1(2) . . ?
C21 S1 Fe1 109.1(2) . . ?
Fe4 S3 Fe3 77.04(6) . . ?
C65 S3 Fe4 115.4(2) . . ?
C65 S3 Fe3 113.0(2) . . ?
Fe1 S2 Fe2 76.96(6) . . ?
C23 S2 Fe2 109.8(2) . . ?
C23 S2 Fe1 114.8(3) . . ?
Fe3 S4 Fe4 76.85(6) . . ?
C67 S4 Fe4 114.8(2) . . ?
C67 S4 Fe3 111.6(2) . . ?
F6 P2 C69 88.6(3) . . ?
F9 P2 F6 90.0(3) . . ?
F9 P2 F7 176.4(3) . . ?
F9 P2 C69 89.1(3) . . ?
F7 P2 F6 88.5(3) . . ?
F7 P2 C69 87.6(3) . . ?
F8 P2 F6 176.6(3) . . ?
F8 P2 F9 90.7(3) . . ?
F8 P2 F7 90.6(3) . . ?
F8 P2 F10 91.7(3) . . ?
F8 P2 C69 88.1(3) . . ?
F10 P2 F6 91.6(3) . . ?
F10 P2 F9 91.7(3) . . ?
F10 P2 F7 91.5(3) . . ?
F10 P2 C69 179.1(3) . . ?
F2 P1 F5 90.9(3) . . ?
F2 P1 F1 88.9(3) . . ?
F2 P1 C25 87.4(3) . . ?
F5 P1 F1 91.4(3) . . ?
F5 P1 C25 178.1(3) . . ?
F1 P1 C25 87.9(3) . . ?
F4 P1 F2 177.3(3) . . ?
F4 P1 F5 91.8(3) . . ?
F4 P1 F1 91.3(4) . . ?
F4 P1 F3 90.1(4) . . ?
F4 P1 C25 90.0(3) . . ?
F3 P1 F2 89.6(4) . . ?
F3 P1 F5 92.2(3) . . ?
F3 P1 F1 176.1(3) . . ?
F3 P1 C25 88.5(3) . . ?
C70 N4 B2 172.4(6) . . ?
C26 N2 B1 173.5(5) . . ?
C25 N1 Fe1 166.4(5) . . ?
C69 N3 Fe3 165.8(5) . . ?
C40 C39 C44 115.4(6) . . ?
C40 C39 B1 125.0(6) . . ?
C44 C39 B1 119.7(5) . . ?
N2 C26 Fe2 170.6(5) . . ?
C84 C83 B2 123.3(5) . . ?
C88 C83 C84 115.8(5) . . ?
C88 C83 B2 120.9(5) . . ?
C1 C2 Fe1 70.1(3) . . ?
C1 C2 C3 107.1(6) . . ?
C1 C2 C7 128.4(7) . . ?
C3 C2 Fe1 70.4(4) . . ?
C3 C2 C7 123.6(6) . . ?
C7 C2 Fe1 132.6(5) . . ?
C5 C4 Fe1 69.1(4) . . ?
C5 C4 C3 108.8(6) . . ?
C5 C4 C9 125.6(6) . . ?
C3 C4 Fe1 70.1(4) . . ?
C3 C4 C9 125.5(6) . . ?
C9 C4 Fe1 129.1(4) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 C83 121.5(6) . . ?
C85 C84 H84 119.2 . . ?
C38 C33 C34 115.1(6) . . ?
C38 C33 B1 122.5(5) . . ?
C34 C33 B1 122.4(6) . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.1(6) . . ?
C41 C40 H40 118.9 . . ?
C46 C45 Fe3 70.8(4) . . ?
C46 C45 C49 108.2(6) . . ?
C46 C45 C50 127.8(7) . . ?
C49 C45 Fe3 69.9(4) . . ?
C49 C45 C50 123.5(6) . . ?
C50 C45 Fe3 130.6(5) . . ?
C48 C47 Fe3 72.7(4) . . ?
C48 C47 C46 107.8(6) . . ?
C48 C47 C52 127.3(7) . . ?
C46 C47 Fe3 71.4(4) . . ?
C46 C47 C52 124.8(6) . . ?
C52 C47 Fe3 124.2(5) . . ?
C33 C38 H38 118.4 . . ?
C33 C38 C37 123.1(6) . . ?
C37 C38 H38 118.4 . . ?
C55 C56 Fe4 73.5(4) . . ?
C55 C56 C57 108.1(6) . . ?
C55 C56 C61 126.9(6) . . ?
C57 C56 Fe4 68.2(3) . . ?
C57 C56 C61 124.6(7) . . ?
C61 C56 Fe4 129.6(5) . . ?
C83 C88 H88 118.9 . . ?
C87 C88 C83 122.2(6) . . ?
C87 C88 H88 118.9 . . ?
C58 C59 Fe4 68.3(3) . . ?
C58 C59 C64 124.6(6) . . ?
C55 C59 Fe4 73.0(4) . . ?
C55 C59 C58 108.6(6) . . ?
C55 C59 C64 126.6(6) . . ?
C64 C59 Fe4 129.3(4) . . ?
C78 C77 B2 122.2(5) . . ?
C82 C77 C78 115.8(6) . . ?
C82 C77 B2 121.8(5) . . ?
C71 C72 H72 118.8 . . ?
C73 C72 H72 118.8 . . ?
C73 C72 C71 122.5(7) . . ?
C4 C5 Fe1 72.1(4) . . ?
C4 C5 C1 106.7(6) . . ?
C4 C5 C10 126.6(6) . . ?
C1 C5 Fe1 70.9(4) . . ?
C1 C5 C10 126.3(6) . . ?
C10 C5 Fe1 127.4(4) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C80 C79 C78 120.6(6) . . ?
C39 C44 H44 118.9 . . ?
C43 C44 C39 122.2(6) . . ?
C43 C44 H44 118.9 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.0(6) . . ?
C79 C78 H78 119.0 . . ?
C2 C1 Fe1 71.2(4) . . ?
C2 C1 C5 109.3(6) . . ?
C2 C1 C6 126.4(6) . . ?
C5 C1 Fe1 69.7(4) . . ?
C5 C1 C6 123.8(7) . . ?
C6 C1 Fe1 131.8(5) . . ?
C27 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C31 C32 C27 123.6(7) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
C72 C71 C76 114.7(6) . . ?
C72 C71 B2 123.1(6) . . ?
C76 C71 B2 122.0(6) . . ?
C85 C86 H86 120.7 . . ?
C85 C86 C87 118.5(6) . . ?
C87 C86 H86 120.7 . . ?
C2 C3 Fe1 70.7(3) . . ?
C2 C3 C8 126.6(7) . . ?
C4 C3 Fe1 71.1(4) . . ?
C4 C3 C2 108.0(6) . . ?
C4 C3 C8 125.1(7) . . ?
C8 C3 Fe1 128.0(5) . . ?
C17 C12 Fe2 130.0(5) . . ?
C11 C12 Fe2 72.2(4) . . ?
C11 C12 C17 124.8(6) . . ?
C13 C12 Fe2 69.3(4) . . ?
C13 C12 C17 126.2(6) . . ?
C13 C12 C11 108.5(6) . . ?
C32 C27 B1 122.0(6) . . ?
C28 C27 C32 114.8(6) . . ?
C28 C27 B1 122.9(6) . . ?
S1 C21 H21A 109.2 . . ?
S1 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 S1 112.0(5) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C71 C76 H76 118.6 . . ?
C75 C76 C71 122.9(7) . . ?
C75 C76 H76 118.6 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(6) . . ?
C42 C43 H43 119.5 . . ?
C59 C58 Fe4 73.3(4) . . ?
C59 C58 C57 108.3(6) . . ?
C59 C58 C63 127.0(6) . . ?
C57 C58 Fe4 70.2(4) . . ?
C57 C58 C63 124.3(6) . . ?
C63 C58 Fe4 128.4(4) . . ?
C56 C55 Fe4 69.1(4) . . ?
C56 C55 C59 108.2(6) . . ?
C56 C55 C60 126.0(6) . . ?
C59 C55 Fe4 69.6(3) . . ?
C59 C55 C60 124.0(6) . . ?
C60 C55 Fe4 139.1(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(6) . . ?
C42 C41 H41 119.6 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C70 Fe4 172.0(5) . . ?
C47 C48 Fe3 68.9(4) . . ?
C47 C48 C49 108.8(6) . . ?
C47 C48 C53 126.6(7) . . ?
C49 C48 Fe3 70.0(4) . . ?
C49 C48 C53 124.4(7) . . ?
C53 C48 Fe3 130.5(5) . . ?
C79 C80 H80 120.3 . . ?
C79 C80 C81 119.4(6) . . ?
C81 C80 H80 120.3 . . ?
C56 C57 Fe4 72.4(4) . . ?
C56 C57 C62 125.4(7) . . ?
C58 C57 Fe4 70.5(4) . . ?
C58 C57 C56 107.0(6) . . ?
C58 C57 C62 126.7(7) . . ?
C62 C57 Fe4 131.4(5) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(7) . . ?
C30 C31 H31 120.0 . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.7(6) . . ?
C86 C85 H85 119.2 . . ?
C45 C46 Fe3 71.1(4) . . ?
C45 C46 C47 107.5(6) . . ?
C45 C46 C51 128.5(7) . . ?
C47 C46 Fe3 68.6(4) . . ?
C47 C46 C51 123.6(6) . . ?
C51 C46 Fe3 131.4(5) . . ?
S3 C65 H65A 109.4 . . ?
S3 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 S3 111.2(5) . . ?
C66 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C12 C11 Fe2 69.8(3) . . ?
C12 C11 C16 123.7(6) . . ?
C15 C11 Fe2 69.1(3) . . ?
C15 C11 C12 106.5(6) . . ?
C15 C11 C16 128.7(6) . . ?
C16 C11 Fe2 135.4(5) . . ?
C20 C15 Fe2 129.7(5) . . ?
C11 C15 Fe2 73.4(4) . . ?
C11 C15 C20 126.3(6) . . ?
C11 C15 C14 109.3(6) . . ?
C14 C15 Fe2 68.2(3) . . ?
C14 C15 C20 124.1(6) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 C76 120.6(7) . . ?
C74 C75 H75 119.7 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C77 C82 H82 118.5 . . ?
C77 C82 C81 122.9(6) . . ?
C81 C82 H82 118.5 . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.8(7) . . ?
C29 C30 H30 120.6 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.5(7) . . ?
C35 C34 H34 118.8 . . ?
C80 C81 C82 119.2(6) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 H81 120.4 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.5(7) . . ?
C36 C37 H37 120.2 . . ?
S4 C67 H67A 109.4 . . ?
S4 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 S4 111.2(5) . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C45 C49 Fe3 70.7(4) . . ?
C45 C49 C54 124.8(7) . . ?
C48 C49 Fe3 71.5(4) . . ?
C48 C49 C45 107.4(6) . . ?
C48 C49 C54 127.6(7) . . ?
C54 C49 Fe3 126.8(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 C28 C29 121.7(7) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C15 C14 Fe2 73.0(4) . . ?
C15 C14 C19 126.7(6) . . ?
C19 C14 Fe2 127.4(5) . . ?
C13 C14 Fe2 72.5(4) . . ?
C13 C14 C15 108.3(6) . . ?
C13 C14 C19 124.4(6) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S2 C23 H23A 109.1 . . ?
S2 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 S2 112.5(5) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.8(7) . . ?
C74 C73 H73 119.6 . . ?
N4 B2 C83 107.0(5) . . ?
N4 B2 C77 105.9(5) . . ?
C83 B2 C77 107.9(5) . . ?
C71 B2 N4 104.9(5) . . ?
C71 B2 C83 114.7(5) . . ?
C71 B2 C77 115.6(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(7) . . ?
C36 C35 H35 119.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C88 C87 C86 120.2(6) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C75 C74 H74 120.8 . . ?
C73 C74 C75 118.5(6) . . ?
C73 C74 H74 120.8 . . ?
N3 C69 P2 173.1(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C37 C36 H36 120.6 . . ?
C35 C36 C37 118.8(6) . . ?
C35 C36 H36 120.6 . . ?
C43 C42 C41 118.2(6) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
N1 C25 P1 169.3(6) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 B1 C39 106.9(5) . . ?
N2 B1 C33 107.0(5) . . ?
N2 B1 C27 103.3(5) . . ?
C39 B1 C33 110.1(5) . . ?
C39 B1 C27 114.2(5) . . ?
C27 B1 C33 114.4(5) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C12 C13 Fe2 72.2(4) . . ?
C12 C13 C18 125.4(7) . . ?
C14 C13 Fe2 68.8(4) . . ?
C14 C13 C12 107.3(6) . . ?
C14 C13 C18 127.0(7) . . ?
C18 C13 Fe2 129.2(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
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
Fe2 Fe1 2.7572(11) . ?
Fe2 S1 2.2091(18) . ?
Fe2 S2 2.2198(18) . ?
Fe2 C26 1.911(6) . ?
Fe2 C12 2.178(6) . ?
Fe2 C11 2.211(6) . ?
Fe2 C15 2.155(6) . ?
Fe2 C14 2.093(6) . ?
Fe2 C13 2.140(7) . ?
Fe1 S1 2.2230(18) . ?
Fe1 S2 2.2112(17) . ?
Fe1 N1 1.931(5) . ?
Fe1 C2 2.144(6) . ?
Fe1 C4 2.153(6) . ?
Fe1 C5 2.114(6) . ?
Fe1 C1 2.130(6) . ?
Fe1 C3 2.139(6) . ?
Fe4 Fe3 2.7566(12) . ?
Fe4 S3 2.2108(17) . ?
Fe4 S4 2.2231(17) . ?
Fe4 C56 2.162(6) . ?
Fe4 C59 2.175(6) . ?
Fe4 C58 2.110(6) . ?
Fe4 C55 2.219(6) . ?
Fe4 C70 1.895(6) . ?
Fe4 C57 2.106(6) . ?
Fe3 S3 2.2153(18) . ?
Fe3 S4 2.2122(18) . ?
Fe3 N3 1.928(5) . ?
Fe3 C45 2.148(6) . ?
Fe3 C47 2.107(7) . ?
Fe3 C48 2.157(7) . ?
Fe3 C46 2.145(6) . ?
Fe3 C49 2.138(7) . ?
S1 C21 1.830(6) . ?
S3 C65 1.828(6) . ?
S2 C23 1.797(6) . ?
S4 C67 1.821(6) . ?
P2 F6 1.607(5) . ?
P2 F9 1.579(5) . ?
P2 F7 1.598(5) . ?
P2 F8 1.564(5) . ?
P2 F10 1.573(4) . ?
P2 C69 1.892(7) . ?
P1 F2 1.574(5) . ?
P1 F5 1.585(4) . ?
P1 F1 1.600(5) . ?
P1 F4 1.546(6) . ?
P1 F3 1.563(6) . ?
P1 C25 1.895(7) . ?
N4 C70 1.159(7) . ?
N4 B2 1.608(8) . ?
N2 C26 1.152(7) . ?
N2 B1 1.618(8) . ?
N1 C25 1.136(7) . ?
N3 C69 1.134(8) . ?
C39 C40 1.388(8) . ?
C39 C44 1.406(8) . ?
C39 B1 1.620(9) . ?
C83 C84 1.401(8) . ?
C83 C88 1.401(8) . ?
C83 B2 1.629(9) . ?
C2 C1 1.417(9) . ?
C2 C3 1.428(9) . ?
C2 C7 1.478(9) . ?
C4 C5 1.418(9) . ?
C4 C3 1.423(9) . ?
C4 C9 1.502(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.377(9) . ?
C33 C38 1.392(8) . ?
C33 C34 1.400(8) . ?
C33 B1 1.632(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(9) . ?
C45 C46 1.401(9) . ?
C45 C49 1.445(9) . ?
C45 C50 1.492(9) . ?
C47 C48 1.402(10) . ?
C47 C46 1.454(10) . ?
C47 C52 1.503(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.393(9) . ?
C56 C55 1.405(9) . ?
C56 C57 1.441(9) . ?
C56 C61 1.496(9) . ?
C88 H88 0.9500 . ?
C88 C87 1.383(8) . ?
C59 C58 1.411(9) . ?
C59 C55 1.410(9) . ?
C59 C64 1.502(9) . ?
C77 C78 1.397(8) . ?
C77 C82 1.383(8) . ?
C77 B2 1.636(9) . ?
C72 H72 0.9500 . ?
C72 C71 1.400(8) . ?
C72 C73 1.394(9) . ?
C5 C1 1.431(9) . ?
C5 C10 1.484(9) . ?
C79 H79 0.9500 . ?
C79 C78 1.383(9) . ?
C79 C80 1.365(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C15 1.509(9) . ?
C78 H78 0.9500 . ?
C1 C6 1.498(9) . ?
C32 H32 0.9500 . ?
C32 C27 1.403(9) . ?
C32 C31 1.370(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C12 1.479(9) . ?
C71 C76 1.407(9) . ?
C71 B2 1.607(9) . ?
C86 H86 0.9500 . ?
C86 C85 1.364(9) . ?
C86 C87 1.385(9) . ?
C3 C8 1.458(9) . ?
C12 C11 1.429(8) . ?
C12 C13 1.427(9) . ?
C27 C28 1.400(9) . ?
C27 B1 1.625(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.494(9) . ?
C76 H76 0.9500 . ?
C76 C75 1.386(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.368(9) . ?
C58 C57 1.417(9) . ?
C58 C63 1.511(9) . ?
C55 C60 1.511(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C48 C49 1.414(10) . ?
C48 C53 1.500(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.385(9) . ?
C57 C62 1.479(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(10) . ?
C85 H85 0.9500 . ?
C46 C51 1.484(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.490(9) . ?
C11 C15 1.407(9) . ?
C11 C16 1.477(8) . ?
C15 C14 1.412(9) . ?
C75 H75 0.9500 . ?
C75 C74 1.377(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(10) . ?
C29 C28 1.402(9) . ?
C82 H82 0.9500 . ?
C82 C81 1.392(8) . ?
C30 H30 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.378(9) . ?
C81 H81 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.384(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.508(9) . ?
C49 C54 1.490(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C28 H28 0.9500 . ?
C14 C19 1.495(9) . ?
C14 C13 1.404(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C13 1.505(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.375(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C87 H87 0.9500 . ?
C74 H74 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C36 H36 0.9500 . ?
C42 H42 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
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
Fe2 S1 C21 C22 88.2(5) . . . . ?
Fe2 S2 C23 C24 175.0(5) . . . . ?
Fe2 C12 C11 C15 59.6(4) . . . . ?
Fe2 C12 C11 C16 -131.7(6) . . . . ?
Fe2 C12 C13 C14 -60.1(4) . . . . ?
Fe2 C12 C13 C18 125.9(7) . . . . ?
Fe2 C11 C15 C20 -127.4(7) . . . . ?
Fe2 C11 C15 C14 59.0(4) . . . . ?
Fe2 C15 C14 C19 -124.3(7) . . . . ?
Fe2 C15 C14 C13 64.4(4) . . . . ?
Fe2 C14 C13 C12 62.3(4) . . . . ?
Fe2 C14 C13 C18 -123.9(7) . . . . ?
Fe1 S1 C21 C22 173.0(4) . . . . ?
Fe1 S2 C23 C24 90.6(6) . . . . ?
Fe1 N1 C25 P1 8(6) . . . . ?
Fe1 C2 C1 C5 59.5(4) . . . . ?
Fe1 C2 C1 C6 -128.5(7) . . . . ?
Fe1 C2 C3 C4 -61.7(4) . . . . ?
Fe1 C2 C3 C8 123.6(7) . . . . ?
Fe1 C4 C5 C1 -62.9(4) . . . . ?
Fe1 C4 C5 C10 123.7(7) . . . . ?
Fe1 C4 C3 C2 61.4(4) . . . . ?
Fe1 C4 C3 C8 -123.7(7) . . . . ?
Fe1 C5 C1 C2 -60.4(4) . . . . ?
Fe1 C5 C1 C6 127.4(6) . . . . ?
Fe4 S3 C65 C66 86.0(5) . . . . ?
Fe4 S4 C67 C68 -82.9(5) . . . . ?
Fe4 C56 C55 C59 58.8(4) . . . . ?
Fe4 C56 C55 C60 -136.3(7) . . . . ?
Fe4 C56 C57 C58 -62.4(4) . . . . ?
Fe4 C56 C57 C62 128.7(7) . . . . ?
Fe4 C59 C58 C57 61.9(4) . . . . ?
Fe4 C59 C58 C63 -125.8(7) . . . . ?
Fe4 C59 C55 C56 -58.5(4) . . . . ?
Fe4 C59 C55 C60 136.2(6) . . . . ?
Fe4 C58 C57 C56 63.6(4) . . . . ?
Fe4 C58 C57 C62 -127.6(6) . . . . ?
Fe3 S3 C65 C66 172.1(4) . . . . ?
Fe3 S4 C67 C68 -168.0(4) . . . . ?
Fe3 C45 C46 C47 -59.1(4) . . . . ?
Fe3 C45 C46 C51 128.4(7) . . . . ?
Fe3 C45 C49 C48 62.5(5) . . . . ?
Fe3 C45 C49 C54 -122.0(7) . . . . ?
Fe3 C47 C48 C49 -58.8(5) . . . . ?
Fe3 C47 C48 C53 125.5(7) . . . . ?
Fe3 C47 C46 C45 60.7(4) . . . . ?
Fe3 C47 C46 C51 -126.4(6) . . . . ?
Fe3 C48 C49 C45 -61.9(4) . . . . ?
Fe3 C48 C49 C54 122.7(7) . . . . ?
F2 P1 C25 N1 7(3) . . . . ?
F1 P1 C25 N1 -82(3) . . . . ?
C39 C40 C41 C42 -0.2(10) . . . . ?
C39 C44 C43 C42 -0.5(9) . . . . ?
C83 C84 C85 C86 -0.3(10) . . . . ?
C83 C88 C87 C86 1.1(9) . . . . ?
C4 C5 C1 Fe1 63.6(4) . . . . ?
C4 C5 C1 C2 3.2(7) . . . . ?
C4 C5 C1 C6 -169.0(6) . . . . ?
C84 C83 C88 C87 -1.8(8) . . . . ?
C84 C83 B2 N4 139.4(5) . . . . ?
C84 C83 B2 C77 -107.0(6) . . . . ?
C84 C83 B2 C71 23.4(8) . . . . ?
C33 C38 C37 C36 -1.3(10) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C40 C39 C44 C43 3.6(8) . . . . ?
C40 C39 B1 N2 -135.5(6) . . . . ?
C40 C39 B1 C33 108.6(6) . . . . ?
C40 C39 B1 C27 -21.8(8) . . . . ?
C40 C41 C42 C43 3.4(9) . . . . ?
F4 P1 C25 N1 -173(3) . . . . ?
F3 P1 C25 N1 97(3) . . . . ?
C47 C48 C49 Fe3 58.1(5) . . . . ?
C47 C48 C49 C45 -3.9(8) . . . . ?
C47 C48 C49 C54 -179.2(6) . . . . ?
C38 C33 C34 C35 2.5(9) . . . . ?
C38 C33 B1 N2 -28.4(8) . . . . ?
C38 C33 B1 C39 87.5(7) . . . . ?
C38 C33 B1 C27 -142.2(6) . . . . ?
C38 C37 C36 C35 2.2(10) . . . . ?
C88 C83 C84 C85 1.3(9) . . . . ?
C88 C83 B2 N4 -43.1(7) . . . . ?
C88 C83 B2 C77 70.5(7) . . . . ?
C88 C83 B2 C71 -159.0(5) . . . . ?
C59 C58 C57 Fe4 -63.9(4) . . . . ?
C59 C58 C57 C56 -0.3(7) . . . . ?
C59 C58 C57 C62 168.5(6) . . . . ?
C77 C82 C81 C80 -1.9(10) . . . . ?
C72 C71 C76 C75 0.4(9) . . . . ?
C72 C71 B2 N4 -81.8(7) . . . . ?
C72 C71 B2 C83 35.4(8) . . . . ?
C72 C71 B2 C77 162.0(5) . . . . ?
C72 C73 C74 C75 0.9(10) . . . . ?
C5 C4 C3 Fe1 -58.5(4) . . . . ?
C5 C4 C3 C2 3.0(7) . . . . ?
C5 C4 C3 C8 177.8(6) . . . . ?
C79 C80 C81 C82 0.1(10) . . . . ?
C44 C39 C40 C41 -3.2(9) . . . . ?
C44 C39 B1 N2 45.9(7) . . . . ?
C44 C39 B1 C33 -70.1(7) . . . . ?
C44 C39 B1 C27 159.5(5) . . . . ?
C44 C43 C42 C41 -3.1(9) . . . . ?
C20 C15 C14 Fe2 124.1(6) . . . . ?
C20 C15 C14 C19 -0.2(11) . . . . ?
C20 C15 C14 C13 -171.6(6) . . . . ?
C78 C77 C82 C81 3.1(9) . . . . ?
C78 C77 B2 N4 -153.2(5) . . . . ?
C78 C77 B2 C83 92.5(7) . . . . ?
C78 C77 B2 C71 -37.5(8) . . . . ?
C78 C79 C80 C81 0.3(10) . . . . ?
C1 C2 C3 Fe1 60.8(4) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 C2 C3 C8 -175.7(6) . . . . ?
C32 C27 C28 C29 -0.9(9) . . . . ?
C32 C27 B1 N2 78.1(7) . . . . ?
C32 C27 B1 C39 -37.6(8) . . . . ?
C32 C27 B1 C33 -165.9(5) . . . . ?
C32 C31 C30 C29 1.0(10) . . . . ?
C17 C12 C11 Fe2 126.8(6) . . . . ?
C17 C12 C11 C15 -173.6(6) . . . . ?
C17 C12 C11 C16 -4.9(10) . . . . ?
C17 C12 C13 Fe2 -125.1(6) . . . . ?
C17 C12 C13 C14 174.8(6) . . . . ?
C17 C12 C13 C18 0.8(11) . . . . ?
C71 C72 C73 C74 0.9(10) . . . . ?
C71 C76 C75 C74 1.3(10) . . . . ?
C3 C2 C1 Fe1 -61.0(4) . . . . ?
C3 C2 C1 C5 -1.4(7) . . . . ?
C3 C2 C1 C6 170.5(6) . . . . ?
C3 C4 C5 Fe1 59.1(4) . . . . ?
C3 C4 C5 C1 -3.8(7) . . . . ?
C3 C4 C5 C10 -177.2(6) . . . . ?
C12 C11 C15 Fe2 -60.0(4) . . . . ?
C12 C11 C15 C20 172.6(6) . . . . ?
C12 C11 C15 C14 -1.1(7) . . . . ?
C27 C32 C31 C30 -1.4(10) . . . . ?
C76 C71 B2 N4 92.9(6) . . . . ?
C76 C71 B2 C83 -150.0(5) . . . . ?
C76 C71 B2 C77 -23.4(8) . . . . ?
C76 C75 C74 C73 -1.9(10) . . . . ?
C58 C59 C55 Fe4 59.3(4) . . . . ?
C58 C59 C55 C56 0.8(7) . . . . ?
C58 C59 C55 C60 -164.5(6) . . . . ?
C55 C56 C57 Fe4 63.2(5) . . . . ?
C55 C56 C57 C58 0.8(7) . . . . ?
C55 C56 C57 C62 -168.1(6) . . . . ?
C55 C59 C58 Fe4 -62.3(4) . . . . ?
C55 C59 C58 C57 -0.4(7) . . . . ?
C55 C59 C58 C63 171.9(6) . . . . ?
C10 C5 C1 Fe1 -122.9(6) . . . . ?
C10 C5 C1 C2 176.7(6) . . . . ?
C10 C5 C1 C6 4.5(10) . . . . ?
C48 C47 C46 Fe3 -64.1(5) . . . . ?
C48 C47 C46 C45 -3.4(7) . . . . ?
C48 C47 C46 C51 169.5(6) . . . . ?
C80 C79 C78 C77 1.1(10) . . . . ?
C57 C56 C55 Fe4 -59.8(4) . . . . ?
C57 C56 C55 C59 -1.0(7) . . . . ?
C57 C56 C55 C60 163.9(6) . . . . ?
C31 C32 C27 C28 1.3(9) . . . . ?
C31 C32 C27 B1 -173.1(6) . . . . ?
C85 C86 C87 C88 0.0(10) . . . . ?
C46 C45 C49 Fe3 -60.8(4) . . . . ?
C46 C45 C49 C48 1.7(7) . . . . ?
C46 C45 C49 C54 177.2(6) . . . . ?
C46 C47 C48 Fe3 63.3(4) . . . . ?
C46 C47 C48 C49 4.5(7) . . . . ?
C46 C47 C48 C53 -171.2(6) . . . . ?
C11 C12 C13 Fe2 61.9(4) . . . . ?
C11 C12 C13 C14 1.8(7) . . . . ?
C11 C12 C13 C18 -172.2(6) . . . . ?
C11 C15 C14 Fe2 -62.2(5) . . . . ?
C11 C15 C14 C19 173.5(6) . . . . ?
C11 C15 C14 C13 2.2(7) . . . . ?
C15 C14 C13 Fe2 -64.7(4) . . . . ?
C15 C14 C13 C12 -2.4(7) . . . . ?
C15 C14 C13 C18 171.4(6) . . . . ?
C82 C77 C78 C79 -2.7(9) . . . . ?
C82 C77 B2 N4 32.2(7) . . . . ?
C82 C77 B2 C83 -82.1(7) . . . . ?
C82 C77 B2 C71 148.0(6) . . . . ?
C30 C29 C28 C27 0.6(10) . . . . ?
C34 C33 C38 C37 -1.0(9) . . . . ?
C34 C33 B1 N2 154.5(5) . . . . ?
C34 C33 B1 C39 -89.6(7) . . . . ?
C34 C33 B1 C27 40.7(8) . . . . ?
C34 C35 C36 C37 -0.7(10) . . . . ?
C49 C45 C46 Fe3 60.2(4) . . . . ?
C49 C45 C46 C47 1.0(7) . . . . ?
C49 C45 C46 C51 -171.4(6) . . . . ?
C28 C27 B1 N2 -95.8(6) . . . . ?
C28 C27 B1 C39 148.4(6) . . . . ?
C28 C27 B1 C33 20.2(8) . . . . ?
C28 C29 C30 C31 -0.6(10) . . . . ?
C64 C59 C58 Fe4 123.7(6) . . . . ?
C64 C59 C58 C57 -174.4(6) . . . . ?
C64 C59 C58 C63 -2.1(10) . . . . ?
C64 C59 C55 Fe4 -126.8(6) . . . . ?
C64 C59 C55 C56 174.8(6) . . . . ?
C64 C59 C55 C60 9.5(10) . . . . ?
C50 C45 C46 Fe3 -127.1(7) . . . . ?
C50 C45 C46 C47 173.8(6) . . . . ?
C50 C45 C46 C51 1.3(11) . . . . ?
C50 C45 C49 Fe3 126.1(6) . . . . ?
C50 C45 C49 C48 -171.4(6) . . . . ?
C50 C45 C49 C54 4.1(10) . . . . ?
C19 C14 C13 Fe2 123.7(6) . . . . ?
C19 C14 C13 C12 -174.0(6) . . . . ?
C19 C14 C13 C18 -0.2(11) . . . . ?
C73 C72 C71 C76 -1.5(9) . . . . ?
C73 C72 C71 B2 173.5(5) . . . . ?
B2 C83 C84 C85 179.0(6) . . . . ?
B2 C83 C88 C87 -179.5(5) . . . . ?
B2 C77 C78 C79 -177.5(6) . . . . ?
B2 C77 C82 C81 178.0(6) . . . . ?
B2 C71 C76 C75 -174.6(6) . . . . ?
C52 C47 C48 Fe3 -120.2(7) . . . . ?
C52 C47 C48 C49 -179.0(6) . . . . ?
C52 C47 C48 C53 5.3(11) . . . . ?
C52 C47 C46 Fe3 119.2(6) . . . . ?
C52 C47 C46 C45 179.9(6) . . . . ?
C52 C47 C46 C51 -7.1(10) . . . . ?
C87 C86 C85 C84 -0.4(10) . . . . ?
C7 C2 C1 Fe1 129.2(7) . . . . ?
C7 C2 C1 C5 -171.3(6) . . . . ?
C7 C2 C1 C6 0.7(11) . . . . ?
C7 C2 C3 Fe1 -128.7(6) . . . . ?
C7 C2 C3 C4 169.5(6) . . . . ?
C7 C2 C3 C8 -5.2(11) . . . . ?
C63 C58 C57 Fe4 123.6(6) . . . . ?
C63 C58 C57 C56 -172.8(6) . . . . ?
C63 C58 C57 C62 -4.1(10) . . . . ?
C9 C4 C5 Fe1 -123.9(6) . . . . ?
C9 C4 C5 C1 173.2(6) . . . . ?
C9 C4 C5 C10 -0.2(10) . . . . ?
C9 C4 C3 Fe1 124.5(6) . . . . ?
C9 C4 C3 C2 -174.1(6) . . . . ?
C9 C4 C3 C8 0.8(10) . . . . ?
C16 C11 C15 Fe2 132.0(7) . . . . ?
C16 C11 C15 C20 4.6(11) . . . . ?
C16 C11 C15 C14 -169.0(6) . . . . ?
C61 C56 C55 Fe4 127.5(7) . . . . ?
C61 C56 C55 C59 -173.7(6) . . . . ?
C61 C56 C55 C60 -8.8(11) . . . . ?
C61 C56 C57 Fe4 -123.9(6) . . . . ?
C61 C56 C57 C58 173.7(6) . . . . ?
C61 C56 C57 C62 4.8(10) . . . . ?
B1 C39 C40 C41 178.1(6) . . . . ?
B1 C39 C44 C43 -177.7(5) . . . . ?
B1 C33 C38 C37 -178.2(6) . . . . ?
B1 C33 C34 C35 179.7(6) . . . . ?
B1 C27 C28 C29 173.5(6) . . . . ?
C13 C12 C11 Fe2 -60.0(4) . . . . ?
C13 C12 C11 C15 -0.5(7) . . . . ?
C13 C12 C11 C16 168.3(6) . . . . ?
C53 C48 C49 Fe3 -126.1(7) . . . . ?
C53 C48 C49 C45 172.0(6) . . . . ?
C53 C48 C49 C54 -3.4(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.979(14)
2 0.021(14)
