#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:47:41 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717393.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_7717393
loop_
_publ_author_name
'Di, Kai'
'Yang, Dawei'
'Su, Linan'
'Du, Ronghuan'
'Dong, Shengbin'
'Wang, Baomin'
'Qu, Jingping'
_publ_section_title
;
 A new family of thiolate-bridged bimetallic complexes featuring a
 benzimidazole moiety: synthesis, structure and redox reactivity.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18754
_journal_page_last               18761
_journal_paper_doi               10.1039/d4dt02484b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H44 Fe2 N4 S2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C38 H47 F12 Fe2 N5 P2 S2'
_chemical_formula_weight         1039.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-25 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.109(3)
_cell_angle_beta                 101.285(3)
_cell_angle_gamma                102.490(3)
_cell_formula_units_Z            2
_cell_length_a                   10.992(3)
_cell_length_b                   11.940(4)
_cell_length_c                   17.155(5)
_cell_measurement_reflns_used    9461
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.72
_cell_volume                     2148.3(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16524
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.299
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8230.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7423
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0525
_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)+(0.0905P)²+0.7957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5925
_reflns_number_total             7423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02484b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7717393--7717397.cif.'
_cod_original_cell_volume        2148.2(11)
_cod_database_code               7717393
_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   0.814
_shelx_estimated_absorpt_t_min   0.754
_olex2_refinement_description
;
1. Restrained distances
 P2-F12 \\sim P2-F11'
 with sigma of 0.02
 P2-F8 \\sim P2-F8'
 with sigma of 0.02
 P2-F7 \\sim P2-F7'
 with sigma of 0.02
 P2-F9 \\sim P2-F9'
 with sigma of 0.02
 P2-F11 \\sim P2-F12'
 with sigma of 0.02
 P2-F10 \\sim P2-F10'
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F8 \\sim F10' \\sim F9' \\sim F12 \\sim F12' \\sim F10 \\sim F9 \\sim F11'
\\sim F11 \\sim F8' \\sim F7 \\sim F7': within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 F7', F12', F9', F11', F10', F8', P2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F12, F11, F9, F8, F10, F7, P2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(F7')=Sof(F11')=Sof(F8')=Sof(F9')=Sof(F12')=Sof(F10')=1-FVAR(1)
 Sof(F12)=Sof(F8)=Sof(F7)=Sof(F9)=Sof(F11)=Sof(F10)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C28(H28), C27(H27), C25(H25), C26(H26), C36(H36), C34(H34),
 C35(H35), C33(H33)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C),
 C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70163(4) 0.96693(4) 0.28983(3) 0.02260(16) Uani 1 1 d . . . . .
Fe2 Fe 0.78548(4) 0.81711(4) 0.19503(3) 0.02550(17) Uani 1 1 d . . . . .
S1 S 0.58859(8) 0.83905(7) 0.18862(5) 0.0258(2) Uani 1 1 d . . . . .
S2 S 0.89523(8) 0.93337(7) 0.30331(5) 0.0275(2) Uani 1 1 d . . . . .
P2 P 1.17111(11) 0.55682(11) 0.39574(7) 0.0484(3) Uani 1 1 d D . . . .
P1 P 0.23706(12) 0.69310(10) 0.02505(7) 0.0499(3) Uani 1 1 d . . . . .
N1 N 0.6417(3) 0.8469(2) 0.36025(17) 0.0263(6) Uani 1 1 d . . . . .
N2 N 0.7712(3) 0.6931(2) 0.26991(17) 0.0295(7) Uani 1 1 d . . . . .
N3 N 0.5138(3) 0.6867(2) 0.38377(18) 0.0326(7) Uani 1 1 d . . . . .
H3 H 0.453565 0.623010 0.375038 0.039 Uiso 1 1 calc R U . . .
N4 N 0.8195(3) 0.6201(3) 0.3857(2) 0.0378(7) Uani 1 1 d . . . . .
H4 H 0.856542 0.615384 0.435384 0.045 Uiso 1 1 calc R U . . .
F5 F 0.1457(3) 0.5698(3) 0.01169(19) 0.0844(10) Uani 1 1 d . . . . .
F1 F 0.2353(3) 0.6999(3) 0.11593(18) 0.0898(11) Uani 1 1 d . . . . .
C1 C 0.6289(4) 1.0870(3) 0.3568(2) 0.0325(8) Uani 1 1 d . . . . .
C5 C 0.5577(3) 1.0620(3) 0.2768(2) 0.0322(8) Uani 1 1 d . . . . .
C2 C 0.7584(4) 1.1357(3) 0.3542(2) 0.0335(8) Uani 1 1 d . . . . .
C22 C 0.5469(3) 0.7582(3) 0.3287(2) 0.0269(7) Uani 1 1 d . . . . .
C30 C 0.8423(3) 0.7121(3) 0.3430(2) 0.0315(8) Uani 1 1 d . . . . .
C21 C 0.4876(3) 0.7413(3) 0.2431(2) 0.0299(8) Uani 1 1 d . . . . .
H21A H 0.401686 0.757656 0.234619 0.036 Uiso 1 1 calc R U . . .
H21B H 0.478690 0.660457 0.223115 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6965(3) 0.5808(3) 0.2648(2) 0.0302(8) Uani 1 1 d . . . . .
C23 C 0.6729(3) 0.8328(3) 0.4418(2) 0.0277(7) Uani 1 1 d . . . . .
C4 C 0.6422(4) 1.1010(3) 0.2251(2) 0.0322(8) Uani 1 1 d . . . . .
C11 C 0.8783(3) 0.7140(3) 0.1294(2) 0.0354(9) Uani 1 1 d . . . . .
C15 C 0.7647(3) 0.7284(3) 0.0797(2) 0.0322(8) Uani 1 1 d . . . . .
C29 C 0.9325(3) 0.8236(3) 0.3711(2) 0.0345(8) Uani 1 1 d . . . . .
H29A H 1.020787 0.815706 0.372678 0.041 Uiso 1 1 calc R U . . .
H29B H 0.926076 0.847406 0.425787 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7756(4) 0.8495(3) 0.0716(2) 0.0374(9) Uani 1 1 d . . . . .
C28 C 0.7658(4) 0.8981(3) 0.5038(2) 0.0350(8) Uani 1 1 d . . . . .
H28 H 0.821431 0.966809 0.494536 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7739(4) 0.8592(4) 0.5793(2) 0.0424(10) Uani 1 1 d . . . . .
H27 H 0.836075 0.902240 0.622524 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6008(4) 0.6930(4) 0.5330(2) 0.0422(10) Uani 1 1 d . . . . .
H25 H 0.545722 0.624436 0.542950 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5921(3) 0.7319(3) 0.4570(2) 0.0326(8) Uani 1 1 d . . . . .
F6 F 0.3531(3) 0.6357(4) 0.0494(3) 0.1352(19) Uani 1 1 d . . . . .
C32 C 0.7276(4) 0.5346(3) 0.3376(2) 0.0368(9) Uani 1 1 d . . . . .
C26 C 0.6935(4) 0.7591(4) 0.5931(3) 0.0483(11) Uani 1 1 d . . . . .
H26 H 0.702370 0.734952 0.645629 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9583(4) 0.8259(4) 0.1537(2) 0.0428(10) Uani 1 1 d . . . . .
C6 C 0.5732(5) 1.0715(4) 0.4299(3) 0.0499(11) Uani 1 1 d . . . . .
H6A H 0.514011 0.996042 0.424398 0.075 Uiso 1 1 calc R U . . .
H6B H 0.527309 1.132051 0.436187 0.075 Uiso 1 1 calc R U . . .
H6C H 0.641700 1.076435 0.476887 0.075 Uiso 1 1 calc R U . . .
C36 C 0.6031(4) 0.5164(3) 0.2031(2) 0.0389(9) Uani 1 1 d . . . . .
H36 H 0.581524 0.546392 0.152983 0.047 Uiso 1 1 calc R U . . .
F2 F 0.3326(5) 0.8134(3) 0.0377(2) 0.140(2) Uani 1 1 d . . . . .
C7 C 0.8656(4) 1.1836(4) 0.4237(3) 0.0480(11) Uani 1 1 d . . . . .
H7A H 0.837172 1.166277 0.473495 0.072 Uiso 1 1 calc R U . . .
H7B H 0.892138 1.267207 0.422249 0.072 Uiso 1 1 calc R U . . .
H7C H 0.937690 1.148734 0.420741 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7654(4) 1.1458(3) 0.2720(2) 0.0338(8) Uani 1 1 d . . . . .
C13 C 0.8959(4) 0.9088(4) 0.1169(3) 0.0432(10) Uani 1 1 d . . . . .
C20 C 0.6605(4) 0.6369(4) 0.0301(2) 0.0486(11) Uani 1 1 d . . . . .
H20A H 0.663133 0.562265 0.051470 0.073 Uiso 1 1 calc R U . . .
H20B H 0.672272 0.633822 -0.025068 0.073 Uiso 1 1 calc R U . . .
H20C H 0.577931 0.654646 0.031366 0.073 Uiso 1 1 calc R U . . .
F12 F 1.0491(5) 0.4957(5) 0.3341(3) 0.0963(15) Uani 0.759(4) 1 d D U P A 1
C34 C 0.5738(5) 0.3629(4) 0.2906(3) 0.0532(12) Uani 1 1 d . . . . .
H34 H 0.528956 0.288122 0.298394 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6016(5) 1.1082(4) 0.1370(2) 0.0497(11) Uani 1 1 d . . . . .
H9A H 0.673877 1.108217 0.111489 0.075 Uiso 1 1 calc R U . . .
H9B H 0.572194 1.179377 0.127552 0.075 Uiso 1 1 calc R U . . .
H9C H 0.532078 1.041872 0.114587 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9135(4) 0.6031(4) 0.1497(3) 0.0509(11) Uani 1 1 d . . . . .
H16A H 0.959790 0.610495 0.205280 0.076 Uiso 1 1 calc R U . . .
H16B H 0.967864 0.584212 0.114513 0.076 Uiso 1 1 calc R U . . .
H16C H 0.836077 0.541621 0.142579 0.076 Uiso 1 1 calc R U . . .
F8 F 1.1589(5) 0.4506(4) 0.4470(3) 0.0976(14) Uani 0.759(4) 1 d D U P A 1
F7 F 1.0833(4) 0.6059(4) 0.4469(3) 0.0932(14) Uani 0.759(4) 1 d D U P A 1
C10 C 0.4165(4) 1.0159(4) 0.2529(3) 0.0525(12) Uani 1 1 d . . . . .
H10A H 0.394897 0.979052 0.198459 0.079 Uiso 1 1 calc R U . . .
H10B H 0.373231 1.079216 0.255151 0.079 Uiso 1 1 calc R U . . .
H10C H 0.389075 0.959217 0.289535 0.079 Uiso 1 1 calc R U . . .
C35 C 0.5430(4) 0.4074(3) 0.2172(3) 0.0477(11) Uani 1 1 d . . . . .
H35 H 0.479219 0.361628 0.176001 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6815(5) 0.8963(4) 0.0139(3) 0.0610(13) Uani 1 1 d . . . . .
H19A H 0.596032 0.868755 0.024400 0.091 Uiso 1 1 calc R U . . .
H19B H 0.682476 0.870000 -0.040710 0.091 Uiso 1 1 calc R U . . .
H19C H 0.704621 0.980570 0.020419 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6669(4) 0.4236(4) 0.3519(3) 0.0492(11) Uani 1 1 d . . . . .
H33 H 0.689055 0.392232 0.401367 0.059 Uiso 1 1 calc R U . . .
F9 F 1.2668(4) 0.5170(4) 0.3513(3) 0.0833(13) Uani 0.759(4) 1 d D U P A 1
C37 C 0.1886(4) 0.3067(4) 0.1695(3) 0.0533(11) Uani 1 1 d . . . . .
N5 N 0.2362(5) 0.2341(4) 0.1856(4) 0.0862(16) Uani 1 1 d . . . . .
C17 C 1.0926(4) 0.8507(5) 0.2024(3) 0.0692(16) Uani 1 1 d . . . . .
H17A H 1.152635 0.854514 0.166731 0.104 Uiso 1 1 calc R U . . .
H17B H 1.101809 0.789267 0.237959 0.104 Uiso 1 1 calc R U . . .
H17C H 1.110550 0.924448 0.234313 0.104 Uiso 1 1 calc R U . . .
F4 F 0.2365(6) 0.6824(4) -0.0650(2) 0.193(3) Uani 1 1 d . . . . .
F11 F 1.2893(4) 0.6322(6) 0.4604(3) 0.0950(15) Uani 0.759(4) 1 d D U P A 1
C8 C 0.8804(4) 1.2137(4) 0.2480(3) 0.0548(12) Uani 1 1 d . . . . .
H8A H 0.894128 1.294734 0.267025 0.082 Uiso 1 1 calc R U . . .
H8B H 0.868178 1.206776 0.189763 0.082 Uiso 1 1 calc R U . . .
H8C H 0.954821 1.184198 0.271477 0.082 Uiso 1 1 calc R U . . .
C18 C 0.9585(6) 1.0327(4) 0.1159(4) 0.0755(17) Uani 1 1 d . . . . .
H18A H 1.008707 1.062321 0.169223 0.113 Uiso 1 1 calc R U . . .
H18B H 0.893204 1.076638 0.100274 0.113 Uiso 1 1 calc R U . . .
H18C H 1.014634 1.040383 0.077590 0.113 Uiso 1 1 calc R U . . .
C38 C 0.1260(6) 0.3986(5) 0.1488(3) 0.0727(15) Uani 1 1 d . . . . .
H38A H 0.055105 0.371824 0.103047 0.109 Uiso 1 1 calc R U . . .
H38B H 0.186868 0.463802 0.134997 0.109 Uiso 1 1 calc R U . . .
H38C H 0.093289 0.422879 0.194316 0.109 Uiso 1 1 calc R U . . .
F3 F 0.1215(6) 0.7488(5) 0.0071(4) 0.201(3) Uani 1 1 d . . . . .
F10 F 1.1803(6) 0.6667(5) 0.3473(4) 0.1156(16) Uani 0.759(4) 1 d D U P A 1
F7' F 1.2228(17) 0.6837(10) 0.4230(10) 0.090(3) Uani 0.241(4) 1 d D U P A 2
F11' F 1.0538(13) 0.5795(18) 0.3463(10) 0.094(3) Uani 0.241(4) 1 d D U P A 2
F8' F 1.1207(15) 0.5059(18) 0.4650(9) 0.096(3) Uani 0.241(4) 1 d D U P A 2
F9' F 1.1318(17) 0.4306(11) 0.3468(10) 0.102(3) Uani 0.241(4) 1 d D U P A 2
F12' F 1.3053(10) 0.5360(12) 0.4379(9) 0.075(3) Uani 0.241(4) 1 d D U P A 2
F10' F 1.2352(13) 0.5995(14) 0.3189(7) 0.076(3) Uani 0.241(4) 1 d D 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'
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 Fe1 Fe2 50.90(3) . . ?
S2 Fe1 Fe2 51.75(3) . . ?
S2 Fe1 S1 102.44(4) . . ?
N1 Fe1 Fe2 94.23(8) . . ?
N1 Fe1 S1 85.48(9) . . ?
N1 Fe1 S2 95.03(9) . . ?
N1 Fe1 C1 88.02(13) . . ?
N1 Fe1 C5 102.30(13) . . ?
N1 Fe1 C2 110.60(13) . . ?
N1 Fe1 C4 141.07(13) . . ?
N1 Fe1 C3 149.19(13) . . ?
C1 Fe1 Fe2 176.27(10) . . ?
C1 Fe1 S1 126.49(11) . . ?
C1 Fe1 S2 131.05(11) . . ?
C5 Fe1 Fe2 137.67(10) . . ?
C5 Fe1 S1 91.56(11) . . ?
C5 Fe1 S2 158.54(11) . . ?
C5 Fe1 C1 38.72(14) . . ?
C5 Fe1 C2 65.17(14) . . ?
C5 Fe1 C4 39.23(14) . . ?
C5 Fe1 C3 65.26(14) . . ?
C2 Fe1 Fe2 142.50(10) . . ?
C2 Fe1 S1 153.59(10) . . ?
C2 Fe1 S2 97.01(10) . . ?
C2 Fe1 C1 38.32(14) . . ?
C4 Fe1 Fe2 111.92(10) . . ?
C4 Fe1 S1 89.29(10) . . ?
C4 Fe1 S2 123.71(11) . . ?
C4 Fe1 C1 64.67(14) . . ?
C4 Fe1 C2 64.92(14) . . ?
C4 Fe1 C3 38.56(14) . . ?
C3 Fe1 Fe2 114.06(10) . . ?
C3 Fe1 S1 121.38(11) . . ?
C3 Fe1 S2 93.43(10) . . ?
C3 Fe1 C1 64.43(14) . . ?
C3 Fe1 C2 38.83(14) . . ?
S1 Fe2 Fe1 51.70(3) . . ?
S1 Fe2 S2 102.41(4) . . ?
S2 Fe2 Fe1 50.92(3) . . ?
N2 Fe2 Fe1 93.76(9) . . ?
N2 Fe2 S1 94.56(9) . . ?
N2 Fe2 S2 85.34(9) . . ?
N2 Fe2 C11 87.26(14) . . ?
N2 Fe2 C15 104.90(13) . . ?
N2 Fe2 C14 143.81(13) . . ?
N2 Fe2 C12 107.65(15) . . ?
N2 Fe2 C13 146.32(15) . . ?
C11 Fe2 Fe1 171.74(10) . . ?
C11 Fe2 S1 136.44(10) . . ?
C11 Fe2 S2 121.10(10) . . ?
C15 Fe2 Fe1 148.23(10) . . ?
C15 Fe2 S1 100.55(10) . . ?
C15 Fe2 S2 153.99(10) . . ?
C15 Fe2 C11 38.16(14) . . ?
C14 Fe2 Fe1 117.42(10) . . ?
C14 Fe2 S1 91.46(11) . . ?
C14 Fe2 S2 127.98(11) . . ?
C14 Fe2 C11 64.62(15) . . ?
C14 Fe2 C15 39.00(14) . . ?
C12 Fe2 Fe1 133.75(11) . . ?
C12 Fe2 S1 155.59(13) . . ?
C12 Fe2 S2 89.67(11) . . ?
C12 Fe2 C11 38.69(15) . . ?
C12 Fe2 C15 64.54(14) . . ?
C12 Fe2 C14 64.64(16) . . ?
C12 Fe2 C13 38.68(17) . . ?
C13 Fe2 Fe1 111.45(11) . . ?
C13 Fe2 S1 118.42(13) . . ?
C13 Fe2 S2 93.40(12) . . ?
C13 Fe2 C11 64.65(15) . . ?
C13 Fe2 C15 64.71(15) . . ?
C13 Fe2 C14 38.40(16) . . ?
Fe2 S1 Fe1 77.41(3) . . ?
C21 S1 Fe1 99.56(12) . . ?
C21 S1 Fe2 117.20(12) . . ?
Fe1 S2 Fe2 77.32(3) . . ?
C29 S2 Fe1 116.58(12) . . ?
C29 S2 Fe2 99.19(12) . . ?
F12 P2 F8 90.8(3) . . ?
F12 P2 F7 89.2(3) . . ?
F12 P2 F9 96.0(3) . . ?
F12 P2 F11 173.3(4) . . ?
F12 P2 F10 89.7(3) . . ?
F8 P2 F7 87.2(3) . . ?
F8 P2 F11 92.9(3) . . ?
F8 P2 F10 177.1(3) . . ?
F7 P2 F11 85.5(2) . . ?
F9 P2 F8 93.6(3) . . ?
F9 P2 F7 174.7(2) . . ?
F9 P2 F11 89.3(2) . . ?
F9 P2 F10 89.1(3) . . ?
F10 P2 F7 89.9(4) . . ?
F10 P2 F11 86.3(3) . . ?
F7' P2 F9' 165.2(9) . . ?
F7' P2 F12' 87.7(8) . . ?
F7' P2 F10' 80.6(8) . . ?
F11' P2 F7' 91.9(11) . . ?
F11' P2 F8' 100.8(9) . . ?
F11' P2 F9' 86.6(10) . . ?
F11' P2 F12' 171.9(9) . . ?
F11' P2 F10' 83.9(8) . . ?
F8' P2 F7' 104.2(11) . . ?
F8' P2 F9' 90.5(11) . . ?
F8' P2 F12' 87.1(8) . . ?
F8' P2 F10' 173.0(10) . . ?
F9' P2 F10' 84.5(9) . . ?
F12' P2 F9' 91.7(9) . . ?
F12' P2 F10' 88.0(7) . . ?
F1 P1 F5 91.3(2) . . ?
F1 P1 F6 85.5(2) . . ?
F1 P1 F2 89.6(2) . . ?
F6 P1 F5 88.9(2) . . ?
F2 P1 F5 177.6(3) . . ?
F2 P1 F6 88.9(3) . . ?
F4 P1 F5 86.9(2) . . ?
F4 P1 F1 178.2(2) . . ?
F4 P1 F6 94.3(4) . . ?
F4 P1 F2 92.2(2) . . ?
F3 P1 F5 90.5(3) . . ?
F3 P1 F1 90.6(3) . . ?
F3 P1 F6 176.0(4) . . ?
F3 P1 F2 91.7(3) . . ?
F3 P1 F4 89.6(4) . . ?
C22 N1 Fe1 118.7(2) . . ?
C22 N1 C23 106.4(3) . . ?
C23 N1 Fe1 134.9(2) . . ?
C30 N2 Fe2 119.7(2) . . ?
C30 N2 C31 106.0(3) . . ?
C31 N2 Fe2 134.3(2) . . ?
C22 N3 H3 126.2 . . ?
C22 N3 C24 107.6(3) . . ?
C24 N3 H3 126.2 . . ?
C30 N4 H4 126.0 . . ?
C30 N4 C32 107.9(3) . . ?
C32 N4 H4 126.0 . . ?
C5 C1 Fe1 68.41(19) . . ?
C5 C1 C6 124.9(4) . . ?
C2 C1 Fe1 70.35(19) . . ?
C2 C1 C5 108.1(3) . . ?
C2 C1 C6 126.9(4) . . ?
C6 C1 Fe1 130.0(3) . . ?
C1 C5 Fe1 72.9(2) . . ?
C1 C5 C10 125.3(4) . . ?
C4 C5 Fe1 70.62(19) . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 C10 126.6(4) . . ?
C10 C5 Fe1 127.5(3) . . ?
C1 C2 Fe1 71.3(2) . . ?
C1 C2 C7 127.0(4) . . ?
C1 C2 C3 107.6(3) . . ?
C7 C2 Fe1 130.4(3) . . ?
C3 C2 Fe1 70.1(2) . . ?
C3 C2 C7 124.9(4) . . ?
N1 C22 N3 112.0(3) . . ?
N1 C22 C21 123.0(3) . . ?
N3 C22 C21 125.0(3) . . ?
N2 C30 N4 111.9(3) . . ?
N2 C30 C29 121.6(3) . . ?
N4 C30 C29 126.5(3) . . ?
S1 C21 H21A 109.9 . . ?
S1 C21 H21B 109.9 . . ?
C22 C21 S1 109.0(2) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C32 C31 N2 108.4(3) . . ?
C36 C31 N2 131.3(3) . . ?
C36 C31 C32 120.3(3) . . ?
N1 C23 C24 108.2(3) . . ?
C28 C23 N1 131.8(3) . . ?
C28 C23 C24 120.1(3) . . ?
C5 C4 Fe1 70.1(2) . . ?
C5 C4 C9 124.8(4) . . ?
C3 C4 Fe1 71.7(2) . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 C9 126.2(4) . . ?
C9 C4 Fe1 130.6(3) . . ?
C15 C11 Fe2 70.4(2) . . ?
C15 C11 C12 107.6(4) . . ?
C15 C11 C16 127.1(4) . . ?
C12 C11 Fe2 69.4(2) . . ?
C12 C11 C16 125.3(4) . . ?
C16 C11 Fe2 128.2(3) . . ?
C11 C15 Fe2 71.4(2) . . ?
C11 C15 C14 108.1(3) . . ?
C11 C15 C20 127.5(4) . . ?
C14 C15 Fe2 70.3(2) . . ?
C14 C15 C20 123.4(4) . . ?
C20 C15 Fe2 132.8(3) . . ?
S2 C29 H29A 109.8 . . ?
S2 C29 H29B 109.8 . . ?
C30 C29 S2 109.5(3) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C15 C14 Fe2 70.7(2) . . ?
C15 C14 C19 123.1(4) . . ?
C13 C14 Fe2 70.8(2) . . ?
C13 C14 C15 107.8(4) . . ?
C13 C14 C19 128.4(4) . . ?
C19 C14 Fe2 131.3(3) . . ?
C23 C28 H28 121.2 . . ?
C27 C28 C23 117.6(4) . . ?
C27 C28 H28 121.2 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
C26 C25 C24 116.6(4) . . ?
N3 C24 C23 105.9(3) . . ?
C25 C24 N3 132.0(4) . . ?
C25 C24 C23 122.1(4) . . ?
N4 C32 C31 105.8(3) . . ?
N4 C32 C33 132.0(4) . . ?
C31 C32 C33 122.1(4) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 C27 122.2(4) . . ?
C25 C26 H26 118.9 . . ?
C11 C12 Fe2 71.9(2) . . ?
C11 C12 C17 125.5(4) . . ?
C13 C12 Fe2 71.2(2) . . ?
C13 C12 C11 108.5(4) . . ?
C13 C12 C17 125.6(4) . . ?
C17 C12 Fe2 128.0(3) . . ?
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 . . ?
C31 C36 H36 121.2 . . ?
C35 C36 C31 117.6(4) . . ?
C35 C36 H36 121.2 . . ?
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 . . ?
C2 C3 Fe1 71.1(2) . . ?
C2 C3 C8 121.9(4) . . ?
C4 C3 Fe1 69.8(2) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 C8 129.1(4) . . ?
C8 C3 Fe1 133.6(3) . . ?
C14 C13 Fe2 70.8(2) . . ?
C14 C13 C12 107.9(4) . . ?
C14 C13 C18 127.0(5) . . ?
C12 C13 Fe2 70.1(2) . . ?
C12 C13 C18 124.2(4) . . ?
C18 C13 Fe2 132.8(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.1(4) . . ?
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 . . ?
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 . . ?
C36 C35 C34 121.5(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
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 . . ?
C32 C33 H33 121.8 . . ?
C34 C33 C32 116.4(4) . . ?
C34 C33 H33 121.8 . . ?
N5 C37 C38 179.2(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Fe1 Fe2 2.7892(8) . ?
Fe1 S1 2.2427(10) . ?
Fe1 S2 2.2193(11) . ?
Fe1 N1 1.994(3) . ?
Fe1 C1 2.179(3) . ?
Fe1 C5 2.120(3) . ?
Fe1 C2 2.166(4) . ?
Fe1 C4 2.127(4) . ?
Fe1 C3 2.152(4) . ?
Fe2 S1 2.2178(11) . ?
Fe2 S2 2.2453(10) . ?
Fe2 N2 1.997(3) . ?
Fe2 C11 2.171(3) . ?
Fe2 C15 2.158(3) . ?
Fe2 C14 2.153(4) . ?
Fe2 C12 2.138(4) . ?
Fe2 C13 2.153(4) . ?
S1 C21 1.842(4) . ?
S2 C29 1.844(4) . ?
P2 F12 1.554(4) . ?
P2 F8 1.567(4) . ?
P2 F7 1.608(4) . ?
P2 F9 1.554(4) . ?
P2 F11 1.608(4) . ?
P2 F10 1.574(5) . ?
P2 F7' 1.519(12) . ?
P2 F11' 1.482(11) . ?
P2 F8' 1.501(12) . ?
P2 F9' 1.627(12) . ?
P2 F12' 1.586(10) . ?
P2 F10' 1.658(11) . ?
P1 F5 1.573(3) . ?
P1 F1 1.562(3) . ?
P1 F6 1.569(4) . ?
P1 F2 1.564(4) . ?
P1 F4 1.543(4) . ?
P1 F3 1.542(5) . ?
N1 C22 1.327(4) . ?
N1 C23 1.399(5) . ?
N2 C30 1.324(5) . ?
N2 C31 1.402(5) . ?
N3 H3 0.8800 . ?
N3 C22 1.347(5) . ?
N3 C24 1.392(5) . ?
N4 H4 0.8800 . ?
N4 C30 1.348(5) . ?
N4 C32 1.381(5) . ?
C1 C5 1.426(5) . ?
C1 C2 1.426(5) . ?
C1 C6 1.500(5) . ?
C5 C4 1.426(5) . ?
C5 C10 1.498(5) . ?
C2 C7 1.498(5) . ?
C2 C3 1.435(5) . ?
C22 C21 1.471(5) . ?
C30 C29 1.478(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 C32 1.394(5) . ?
C31 C36 1.393(5) . ?
C23 C28 1.397(5) . ?
C23 C24 1.400(5) . ?
C4 C3 1.413(5) . ?
C4 C9 1.500(5) . ?
C11 C15 1.415(5) . ?
C11 C12 1.428(5) . ?
C11 C16 1.494(6) . ?
C15 C14 1.439(5) . ?
C15 C20 1.496(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C14 C13 1.416(6) . ?
C14 C19 1.500(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.392(5) . ?
C25 C26 1.380(6) . ?
C32 C33 1.402(6) . ?
C26 H26 0.9500 . ?
C12 C13 1.421(6) . ?
C12 C17 1.508(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.379(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 C8 1.487(6) . ?
C13 C18 1.493(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.393(7) . ?
C34 C33 1.371(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C35 H35 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C33 H33 0.9500 . ?
C37 N5 1.122(6) . ?
C37 C38 1.436(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
Fe1 S1 C21 C22 -19.5(2) . . . . ?
Fe1 S2 C29 C30 59.5(3) . . . . ?
Fe1 N1 C22 N3 -177.7(2) . . . . ?
Fe1 N1 C22 C21 3.0(4) . . . . ?
Fe1 N1 C23 C28 -4.1(6) . . . . ?
Fe1 N1 C23 C24 176.9(2) . . . . ?
Fe1 C1 C5 C4 -62.4(2) . . . . ?
Fe1 C1 C5 C10 124.2(4) . . . . ?
Fe1 C1 C2 C7 -127.0(4) . . . . ?
Fe1 C1 C2 C3 61.0(2) . . . . ?
Fe1 C5 C4 C3 -61.8(2) . . . . ?
Fe1 C5 C4 C9 126.3(4) . . . . ?
Fe1 C2 C3 C4 60.3(2) . . . . ?
Fe1 C2 C3 C8 -130.3(4) . . . . ?
Fe1 C4 C3 C2 -61.2(2) . . . . ?
Fe1 C4 C3 C8 130.4(4) . . . . ?
Fe2 S1 C21 C22 61.2(3) . . . . ?
Fe2 S2 C29 C30 -20.9(3) . . . . ?
Fe2 N2 C30 N4 179.2(2) . . . . ?
Fe2 N2 C30 C29 0.1(4) . . . . ?
Fe2 N2 C31 C32 -179.3(3) . . . . ?
Fe2 N2 C31 C36 -0.2(6) . . . . ?
Fe2 C11 C15 C14 61.1(2) . . . . ?
Fe2 C11 C15 C20 -130.2(4) . . . . ?
Fe2 C11 C12 C13 -62.2(3) . . . . ?
Fe2 C11 C12 C17 124.2(4) . . . . ?
Fe2 C15 C14 C13 61.4(3) . . . . ?
Fe2 C15 C14 C19 -127.3(4) . . . . ?
Fe2 C14 C13 C12 60.5(3) . . . . ?
Fe2 C14 C13 C18 -129.7(4) . . . . ?
Fe2 C12 C13 C14 -61.0(3) . . . . ?
Fe2 C12 C13 C18 128.9(4) . . . . ?
N1 C22 C21 S1 13.1(4) . . . . ?
N1 C23 C28 C27 -178.8(3) . . . . ?
N1 C23 C24 N3 0.3(4) . . . . ?
N1 C23 C24 C25 178.9(3) . . . . ?
N2 C30 C29 S2 15.8(4) . . . . ?
N2 C31 C32 N4 0.7(4) . . . . ?
N2 C31 C32 C33 178.7(3) . . . . ?
N2 C31 C36 C35 -178.3(4) . . . . ?
N3 C22 C21 S1 -166.1(3) . . . . ?
N4 C30 C29 S2 -163.1(3) . . . . ?
N4 C32 C33 C34 176.7(4) . . . . ?
C1 C5 C4 Fe1 63.9(2) . . . . ?
C1 C5 C4 C3 2.1(4) . . . . ?
C1 C5 C4 C9 -169.8(3) . . . . ?
C1 C2 C3 Fe1 -61.8(2) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C8 167.9(3) . . . . ?
C5 C1 C2 Fe1 -58.2(2) . . . . ?
C5 C1 C2 C7 174.9(3) . . . . ?
C5 C1 C2 C3 2.8(4) . . . . ?
C5 C4 C3 Fe1 60.8(2) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C5 C4 C3 C8 -168.8(4) . . . . ?
C2 C1 C5 Fe1 59.4(2) . . . . ?
C2 C1 C5 C4 -3.1(4) . . . . ?
C2 C1 C5 C10 -176.5(3) . . . . ?
C22 N1 C23 C28 178.8(4) . . . . ?
C22 N1 C23 C24 -0.2(4) . . . . ?
C22 N3 C24 C23 -0.4(4) . . . . ?
C22 N3 C24 C25 -178.8(4) . . . . ?
C30 N2 C31 C32 -0.6(4) . . . . ?
C30 N2 C31 C36 178.5(4) . . . . ?
C30 N4 C32 C31 -0.6(4) . . . . ?
C30 N4 C32 C33 -178.3(4) . . . . ?
C31 N2 C30 N4 0.2(4) . . . . ?
C31 N2 C30 C29 -178.8(3) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C31 C36 C35 C34 0.2(6) . . . . ?
C23 N1 C22 N3 -0.1(4) . . . . ?
C23 N1 C22 C21 -179.4(3) . . . . ?
C23 C28 C27 C26 0.2(6) . . . . ?
C11 C15 C14 Fe2 -61.8(2) . . . . ?
C11 C15 C14 C13 -0.3(4) . . . . ?
C11 C15 C14 C19 171.0(3) . . . . ?
C11 C12 C13 Fe2 62.6(3) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C11 C12 C13 C18 -168.5(4) . . . . ?
C15 C11 C12 Fe2 60.3(2) . . . . ?
C15 C11 C12 C13 -1.9(4) . . . . ?
C15 C11 C12 C17 -175.4(4) . . . . ?
C15 C14 C13 Fe2 -61.3(2) . . . . ?
C15 C14 C13 C12 -0.8(4) . . . . ?
C15 C14 C13 C18 169.0(4) . . . . ?
C28 C23 C24 N3 -178.8(3) . . . . ?
C28 C23 C24 C25 -0.2(5) . . . . ?
C28 C27 C26 C25 -0.4(6) . . . . ?
C24 N3 C22 N1 0.3(4) . . . . ?
C24 N3 C22 C21 179.6(3) . . . . ?
C24 C23 C28 C27 0.0(5) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C32 N4 C30 N2 0.2(4) . . . . ?
C32 N4 C30 C29 179.2(3) . . . . ?
C32 C31 C36 C35 0.7(5) . . . . ?
C26 C25 C24 N3 178.2(4) . . . . ?
C26 C25 C24 C23 0.1(6) . . . . ?
C12 C11 C15 Fe2 -59.7(2) . . . . ?
C12 C11 C15 C14 1.4(4) . . . . ?
C12 C11 C15 C20 170.1(4) . . . . ?
C6 C1 C5 Fe1 -124.5(4) . . . . ?
C6 C1 C5 C4 173.1(3) . . . . ?
C6 C1 C5 C10 -0.3(6) . . . . ?
C6 C1 C2 Fe1 125.8(4) . . . . ?
C6 C1 C2 C7 -1.2(6) . . . . ?
C6 C1 C2 C3 -173.2(3) . . . . ?
C36 C31 C32 N4 -178.5(3) . . . . ?
C36 C31 C32 C33 -0.5(6) . . . . ?
C7 C2 C3 Fe1 125.9(4) . . . . ?
C7 C2 C3 C4 -173.8(3) . . . . ?
C7 C2 C3 C8 -4.3(6) . . . . ?
C20 C15 C14 Fe2 128.9(3) . . . . ?
C20 C15 C14 C13 -169.7(3) . . . . ?
C20 C15 C14 C19 1.6(6) . . . . ?
C9 C4 C3 Fe1 -127.4(4) . . . . ?
C9 C4 C3 C2 171.4(3) . . . . ?
C9 C4 C3 C8 3.0(6) . . . . ?
C16 C11 C15 Fe2 123.7(4) . . . . ?
C16 C11 C15 C14 -175.3(4) . . . . ?
C16 C11 C15 C20 -6.5(6) . . . . ?
C16 C11 C12 Fe2 -122.9(4) . . . . ?
C16 C11 C12 C13 174.9(4) . . . . ?
C16 C11 C12 C17 1.3(6) . . . . ?
C10 C5 C4 Fe1 -122.8(4) . . . . ?
C10 C5 C4 C3 175.4(3) . . . . ?
C10 C5 C4 C9 3.5(6) . . . . ?
C35 C34 C33 C32 1.6(7) . . . . ?
C19 C14 C13 Fe2 128.0(4) . . . . ?
C19 C14 C13 C12 -171.5(4) . . . . ?
C19 C14 C13 C18 -1.7(6) . . . . ?
C33 C34 C35 C36 -1.4(7) . . . . ?
C17 C12 C13 Fe2 -123.8(4) . . . . ?
C17 C12 C13 C14 175.2(4) . . . . ?
C17 C12 C13 C18 5.1(6) . . . . ?
