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#$Date: 2024-07-05 18:10:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571010.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_1571010
loop_
_publ_author_name
'Juda, Cristin E.'
'Handford, Rex C.'
'Bartholomew, Amymarie K.'
'Powers, Tamara M.'
'Gu, Nina X.'
'Meyer, Elisabeth'
'Roth, Nikolaj'
'Chen, Yu-Sheng'
'Zheng, Shao-Liang'
'Betley, Theodore A.'
_publ_section_title
;
 Cluster dynamics of heterometallic trinuclear clusters during ligand
 substitution, redox chemistry, and group transfer processes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              8242
_journal_page_last               8248
_journal_paper_doi               10.1039/d3sc03606e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C73.76 H108 Co F6 Fe3 N7 O Si3'
_chemical_formula_weight         1533.57
_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-2014/7
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9733(5)
_cell_length_b                   26.2570(9)
_cell_length_c                   26.2043(10)
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.2135
_cell_volume                     8109.3(5)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61077
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.089
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         2.214
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3234
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         14337
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0695
_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)+(0.0736P)²+16.1919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8091
_reflns_number_total             14337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03606e2.cif
_cod_data_source_block           cj1540_071615_a_sq
_cod_depositor_comments
'Adding full bibliography for 1571003--1571015.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571010
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.937
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
Fe3 Fe 0.75770(7) 0.70349(3) 0.43381(3) 0.0214(2) Uani 1 1 d . . . . .
Co1 Co 0.44008(7) 0.46219(3) 0.30549(3) 0.0266(2) Uani 1 1 d . . . . .
Fe2 Fe 0.64780(7) 0.78743(3) 0.40764(3) 0.0231(2) Uani 1 1 d . . . . .
Fe1 Fe 0.72828(7) 0.73936(3) 0.33859(3) 0.0224(2) Uani 1 1 d . . . . .
Si2 Si 0.80715(15) 0.59896(6) 0.49817(6) 0.0250(4) Uani 1 1 d . . . . .
Si3 Si 0.66059(15) 0.72049(7) 0.21581(6) 0.0310(4) Uani 1 1 d . . . . .
Si1 Si 0.42905(15) 0.83849(7) 0.43778(7) 0.0320(4) Uani 1 1 d . . . . .
N7 N 0.6189(4) 0.71725(18) 0.38118(16) 0.0234(11) Uani 1 1 d . . . . .
N5 N 0.8716(4) 0.71399(17) 0.38339(16) 0.0199(11) Uani 1 1 d . . . . .
N3 N 0.7745(4) 0.77132(17) 0.46983(16) 0.0226(11) Uani 1 1 d . . . . .
N1 N 0.7443(4) 0.81535(17) 0.35914(16) 0.0242(11) Uani 1 1 d . . . . .
N6 N 0.8170(4) 0.63432(17) 0.44382(16) 0.0231(11) Uani 1 1 d . . . . .
N2 N 0.6778(4) 0.76257(19) 0.26725(16) 0.0267(12) Uani 1 1 d . . . . .
N4 N 0.5532(4) 0.80568(18) 0.45742(17) 0.0283(12) Uani 1 1 d . . . . .
F1 F 0.1810(6) 0.6602(3) 0.2598(4) 0.0682(18) Uani 0.633(3) 1 d D . P A 1
C31 C 0.9057(5) 0.6633(2) 0.37278(19) 0.0201(13) Uani 1 1 d . . . . .
C48 C 0.4330(5) 0.7050(2) 0.3278(2) 0.0272(14) Uani 1 1 d . . . . .
H48 H 0.4603 0.7169 0.2980 0.033 Uiso 1 1 calc R U . . .
C43 C 0.5084(5) 0.7011(2) 0.3754(2) 0.0234(14) Uani 1 1 d . . . . .
C3 C 0.9665(5) 0.7505(2) 0.39996(19) 0.0210(13) Uani 1 1 d . . . . .
H3 H 1.0382 0.7338 0.3939 0.025 Uiso 1 1 calc R U . . .
C36 C 0.8744(5) 0.6228(2) 0.4034(2) 0.0221(13) Uani 1 1 d . . . . .
C32 C 0.9638(5) 0.6531(2) 0.3327(2) 0.0246(14) Uani 1 1 d . . . . .
H32 H 0.9845 0.6806 0.3129 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8877(5) 0.7968(2) 0.4734(2) 0.0257(14) Uani 1 1 d . . . . .
H5 H 0.9131 0.8073 0.5103 0.031 Uiso 1 1 calc R U . . .
C24 C 0.6051(5) 0.7906(2) 0.5069(2) 0.0292(15) Uani 1 1 d . . . . .
C1 C 0.8587(5) 0.8356(2) 0.3817(2) 0.0257(14) Uani 1 1 d . . . . .
H1 H 0.8673 0.8691 0.3646 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9532(5) 0.8002(2) 0.3691(2) 0.0265(14) Uani 1 1 d . . . . .
H2A H 0.9368 0.7919 0.3317 0.032 Uiso 1 1 calc R U . . .
H2B H 1.0261 0.8189 0.3760 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7779(5) 0.7628(2) 0.5641(2) 0.0274(14) Uani 1 1 d . . . . .
H20 H 0.8563 0.7545 0.5693 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9019(5) 0.5732(2) 0.3891(2) 0.0266(14) Uani 1 1 d . . . . .
H35 H 0.8798 0.5451 0.4079 0.032 Uiso 1 1 calc R U . . .
C39 C 0.9459(5) 0.5960(2) 0.5463(2) 0.0256(14) Uani 1 1 d . . . . .
C34 C 0.9598(5) 0.5639(2) 0.3487(2) 0.0262(14) Uani 1 1 d . . . . .
H34 H 0.9768 0.5299 0.3402 0.031 Uiso 1 1 calc R U . . .
C33 C 0.9926(5) 0.6043(2) 0.3207(2) 0.0260(14) Uani 1 1 d . . . . .
H33 H 1.0344 0.5984 0.2937 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8762(5) 0.8453(2) 0.4402(2) 0.0262(14) Uani 1 1 d . . . . .
H6A H 0.8111 0.8654 0.4479 0.031 Uiso 1 1 calc R U . . .
H6B H 0.9454 0.8662 0.4503 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9800(5) 0.7625(2) 0.4583(2) 0.0272(14) Uani 1 1 d . . . . .
H4A H 0.9808 0.7300 0.4775 0.033 Uiso 1 1 calc R U . . .
H4B H 1.0545 0.7791 0.4695 0.033 Uiso 1 1 calc R U . . .
F3 F 0.1602(6) 0.7366(2) 0.2820(2) 0.0665(19) Uani 0.633(3) 1 d D . P A 1
C63 C 0.6092(5) 0.4695(2) 0.3046(2) 0.0314(15) Uani 1 1 d . . . . .
C47 C 0.3202(5) 0.6919(2) 0.3235(2) 0.0287(15) Uani 1 1 d . . . . .
C19 C 0.7215(5) 0.7752(2) 0.5149(2) 0.0244(14) Uani 1 1 d . . . . .
C46 C 0.2773(5) 0.6735(2) 0.3657(2) 0.0351(16) Uani 1 1 d . . . . .
H46 H 0.1998 0.6640 0.3623 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7212(6) 0.7625(3) 0.6062(2) 0.0453(19) Uani 1 1 d . . . . .
H21 H 0.7608 0.7543 0.6399 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6873(5) 0.8421(2) 0.3140(2) 0.0276(15) Uani 1 1 d . . . . .
C45 C 0.3495(5) 0.6693(2) 0.4128(2) 0.0368(17) Uani 1 1 d . . . . .
C8 C 0.6665(5) 0.8944(2) 0.3159(2) 0.0342(16) Uani 1 1 d . . . . .
H8 H 0.6911 0.9126 0.3473 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4629(6) 0.6828(2) 0.4175(2) 0.0361(16) Uani 1 1 d . . . . .
H44 H 0.5110 0.6796 0.4502 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6992(5) 0.6316(2) 0.5303(2) 0.0367(17) Uani 1 1 d . . . . .
H37A H 0.7120 0.6685 0.5303 0.055 Uiso 1 1 calc R U . . .
H37B H 0.7062 0.6195 0.5661 0.055 Uiso 1 1 calc R U . . .
H37C H 0.6230 0.6240 0.5113 0.055 Uiso 1 1 calc R U . . .
C38 C 0.7537(6) 0.5321(2) 0.4847(2) 0.0363(17) Uani 1 1 d . . . . .
H38A H 0.6879 0.5325 0.4565 0.054 Uiso 1 1 calc R U . . .
H38B H 0.7315 0.5178 0.5160 0.054 Uiso 1 1 calc R U . . .
H38C H 0.8139 0.5112 0.4745 0.054 Uiso 1 1 calc R U . . .
C62 C 0.5580(6) 0.5181(2) 0.3022(2) 0.0324(16) Uani 1 1 d . . . . .
C23 C 0.5507(6) 0.7882(3) 0.5501(2) 0.0455(19) Uani 1 1 d . . . . .
H23 H 0.4724 0.7966 0.5460 0.055 Uiso 1 1 calc R U . . .
C67 C 0.5927(6) 0.5614(2) 0.3389(2) 0.0390(17) Uani 1 1 d . . . . .
H67A H 0.5281 0.5844 0.3386 0.058 Uiso 1 1 calc R U . . .
H67B H 0.6554 0.5801 0.3281 0.058 Uiso 1 1 calc R U . . .
H67C H 0.6171 0.5480 0.3740 0.058 Uiso 1 1 calc R U . . .
C40 C 0.9400(6) 0.5550(2) 0.5871(2) 0.0350(16) Uani 1 1 d . . . . .
H40A H 0.8809 0.5639 0.6070 0.053 Uiso 1 1 calc R U . . .
H40B H 1.0134 0.5528 0.6104 0.053 Uiso 1 1 calc R U . . .
H40C H 0.9221 0.5222 0.5699 0.053 Uiso 1 1 calc R U . . .
C42 C 0.9721(6) 0.6470(2) 0.5736(2) 0.0385(17) Uani 1 1 d . . . . .
H42A H 0.9772 0.6735 0.5478 0.058 Uiso 1 1 calc R U . . .
H42B H 1.0444 0.6447 0.5977 0.058 Uiso 1 1 calc R U . . .
H42C H 0.9115 0.6556 0.5928 0.058 Uiso 1 1 calc R U . . .
F6 F 0.3616(6) 0.6764(3) 0.5039(3) 0.0725(13) Uani 0.633(3) 1 d D . P A 1
C61 C 0.4708(6) 0.5198(2) 0.2569(2) 0.0372(17) Uani 1 1 d . . . . .
C52 C 0.4114(6) 0.4535(2) 0.3800(2) 0.0338(16) Uani 1 1 d . . . . .
C15 C 0.7720(6) 0.7285(2) 0.1730(2) 0.0329(16) Uani 1 1 d . . . . .
C53 C 0.4107(6) 0.4058(2) 0.3548(3) 0.0404(18) Uani 1 1 d . . . . .
C12 C 0.6531(5) 0.8140(2) 0.2677(2) 0.0290(15) Uani 1 1 d . . . . .
C11 C 0.5950(6) 0.8421(3) 0.2250(2) 0.0398(18) Uani 1 1 d . . . . .
H11 H 0.5682 0.8247 0.1935 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6761(6) 0.6561(2) 0.2466(2) 0.0418(18) Uani 1 1 d . . . . .
H14A H 0.7520 0.6529 0.2676 0.063 Uiso 1 1 calc R U . . .
H14B H 0.6657 0.6299 0.2196 0.063 Uiso 1 1 calc R U . . .
H14C H 0.6188 0.6518 0.2687 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4064(6) 0.8389(3) 0.3652(2) 0.0424(18) Uani 1 1 d . . . . .
H25A H 0.4707 0.8558 0.3538 0.064 Uiso 1 1 calc R U . . .
H25B H 0.3364 0.8574 0.3516 0.064 Uiso 1 1 calc R U . . .
H25C H 0.4003 0.8038 0.3523 0.064 Uiso 1 1 calc R U . . .
C64 C 0.5542(6) 0.4403(3) 0.2614(2) 0.0392(17) Uani 1 1 d . . . . .
C65 C 0.4683(6) 0.4715(3) 0.2316(2) 0.0399(18) Uani 1 1 d . . . . .
F2 F 0.2877(6) 0.7208(4) 0.2384(2) 0.0682(18) Uani 0.633(3) 1 d D . P A 1
C18 C 0.7539(6) 0.7775(3) 0.1408(3) 0.048(2) Uani 1 1 d . . . . .
H18A H 0.6788 0.7768 0.1188 0.072 Uiso 1 1 calc R U . . .
H18B H 0.8123 0.7802 0.1190 0.072 Uiso 1 1 calc R U . . .
H18C H 0.7590 0.8070 0.1641 0.072 Uiso 1 1 calc R U . . .
C54 C 0.3208(7) 0.4072(3) 0.3103(3) 0.049(2) Uani 1 1 d . . . . .
C51 C 0.3267(6) 0.4843(2) 0.3517(3) 0.0408(17) Uani 1 1 d . . . . .
C9 C 0.6107(6) 0.9200(3) 0.2728(2) 0.0434(19) Uani 1 1 d . . . . .
H9 H 0.5967 0.9555 0.2745 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5759(6) 0.8938(3) 0.2277(2) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.5381 0.9113 0.1979 0.055 Uiso 1 1 calc R U . . .
C41 C 1.0433(5) 0.5831(3) 0.5178(2) 0.0425(18) Uani 1 1 d . . . . .
H41A H 1.0288 0.5500 0.5006 0.064 Uiso 1 1 calc R U . . .
H41B H 1.1146 0.5816 0.5427 0.064 Uiso 1 1 calc R U . . .
H41C H 1.0488 0.6094 0.4918 0.064 Uiso 1 1 calc R U . . .
C66 C 0.3980(6) 0.5647(3) 0.2384(3) 0.054(2) Uani 1 1 d . . . . .
H66A H 0.3289 0.5531 0.2156 0.080 Uiso 1 1 calc R U . . .
H66B H 0.4398 0.5878 0.2191 0.080 Uiso 1 1 calc R U . . .
H66C H 0.3777 0.5827 0.2682 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6086(6) 0.7740(3) 0.5986(2) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.5690 0.7723 0.6269 0.064 Uiso 1 1 calc R U . . .
F5 F 0.1994(6) 0.6694(3) 0.4605(3) 0.0725(13) Uani 0.633(3) 1 d D . P A 1
C68 C 0.7080(6) 0.4519(3) 0.3444(2) 0.0423(18) Uani 1 1 d . . . . .
H68A H 0.7038 0.4675 0.3779 0.063 Uiso 1 1 calc R U . . .
H68B H 0.7791 0.4619 0.3335 0.063 Uiso 1 1 calc R U . . .
H68C H 0.7055 0.4147 0.3476 0.063 Uiso 1 1 calc R U . . .
C27 C 0.4415(6) 0.9074(3) 0.4605(3) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.2987(6) 0.8096(3) 0.4556(3) 0.052(2) Uani 1 1 d . . . . .
H26A H 0.2891 0.7749 0.4418 0.077 Uiso 1 1 calc R U . . .
H26B H 0.2324 0.8301 0.4410 0.077 Uiso 1 1 calc R U . . .
H26C H 0.3062 0.8085 0.4935 0.077 Uiso 1 1 calc R U . . .
F4 F 0.3146(7) 0.6065(3) 0.4710(3) 0.0725(13) Uani 0.633(3) 1 d D . P A 1
C13 C 0.5173(6) 0.7221(3) 0.1742(2) 0.054(2) Uani 1 1 d . . . . .
H13A H 0.4593 0.7261 0.1960 0.081 Uiso 1 1 calc R U . . .
H13B H 0.5041 0.6903 0.1545 0.081 Uiso 1 1 calc R U . . .
H13C H 0.5130 0.7509 0.1501 0.081 Uiso 1 1 calc R U . . .
C69 C 0.5847(6) 0.3866(3) 0.2487(3) 0.050(2) Uani 1 1 d . . . . .
H69A H 0.6160 0.3685 0.2808 0.075 Uiso 1 1 calc R U . . .
H69B H 0.6413 0.3874 0.2259 0.075 Uiso 1 1 calc R U . . .
H69C H 0.5166 0.3688 0.2312 0.075 Uiso 1 1 calc R U . . .
C55 C 0.2710(6) 0.4566(3) 0.3082(3) 0.051(2) Uani 1 1 d . . . . .
C49 C 0.3075(6) 0.6518(3) 0.4574(3) 0.044(3) Uani 0.867(17) 1 d D . P . .
C50 C 0.2433(6) 0.6999(3) 0.2738(3) 0.044(3) Uani 0.867(17) 1 d D . P . .
O1 O 0.1791(7) 0.5685(3) 0.1272(3) 0.115(2) Uani 1 1 d . . . . .
C70 C 0.3948(7) 0.4566(3) 0.1824(2) 0.055(2) Uani 1 1 d . . . . .
H70A H 0.3748 0.4205 0.1839 0.083 Uiso 1 1 calc R U . . .
H70B H 0.4354 0.4621 0.1535 0.083 Uiso 1 1 calc R U . . .
H70C H 0.3255 0.4772 0.1772 0.083 Uiso 1 1 calc R U . . .
C16 C 0.8888(6) 0.7306(3) 0.2065(3) 0.058(2) Uani 1 1 d . . . . .
H16A H 0.8899 0.7569 0.2331 0.087 Uiso 1 1 calc R U . . .
H16B H 0.9453 0.7387 0.1848 0.087 Uiso 1 1 calc R U . . .
H16C H 0.9066 0.6974 0.2232 0.087 Uiso 1 1 calc R U . . .
C17 C 0.7671(8) 0.6836(3) 0.1349(3) 0.065(2) Uani 1 1 d . . . . .
H17A H 0.7843 0.6519 0.1544 0.098 Uiso 1 1 calc R U . . .
H17B H 0.8228 0.6889 0.1121 0.098 Uiso 1 1 calc R U . . .
H17C H 0.6909 0.6815 0.1139 0.098 Uiso 1 1 calc R U . . .
C57 C 0.4882(7) 0.4681(3) 0.4292(2) 0.071(3) Uani 1 1 d . . . . .
H57A H 0.5608 0.4503 0.4314 0.107 Uiso 1 1 calc R U . . .
H57B H 0.4530 0.4585 0.4589 0.107 Uiso 1 1 calc R U . . .
H57C H 0.5011 0.5049 0.4296 0.107 Uiso 1 1 calc R U . . .
C28 C 0.3421(7) 0.9392(3) 0.4316(3) 0.074(3) Uani 1 1 d . . . . .
H28A H 0.3440 0.9389 0.3943 0.110 Uiso 1 1 calc R U . . .
H28B H 0.3488 0.9744 0.4443 0.110 Uiso 1 1 calc R U . . .
H28C H 0.2702 0.9247 0.4377 0.110 Uiso 1 1 calc R U . . .
C58 C 0.4858(8) 0.3621(3) 0.3747(3) 0.089(3) Uani 1 1 d . . . . .
H58A H 0.4987 0.3408 0.3455 0.134 Uiso 1 1 calc R U . . .
H58B H 0.4494 0.3417 0.3985 0.134 Uiso 1 1 calc R U . . .
H58C H 0.5586 0.3750 0.3931 0.134 Uiso 1 1 calc R U . . .
C30 C 0.5543(8) 0.9293(3) 0.4507(4) 0.092(3) Uani 1 1 d . . . . .
H30A H 0.6170 0.9084 0.4684 0.138 Uiso 1 1 calc R U . . .
H30B H 0.5630 0.9643 0.4639 0.138 Uiso 1 1 calc R U . . .
H30C H 0.5552 0.9294 0.4133 0.138 Uiso 1 1 calc R U . . .
C71 C 0.3478(15) 0.5823(5) 0.0817(5) 0.154(8) Uani 1 1 d . . . . .
H71A H 0.3147 0.5589 0.0540 0.231 Uiso 1 1 calc R U . . .
H71B H 0.4016 0.5638 0.1077 0.231 Uiso 1 1 calc R U . . .
H71C H 0.3874 0.6099 0.0670 0.231 Uiso 1 1 calc R U . . .
C56 C 0.2963(8) 0.5379(3) 0.3653(4) 0.092(3) Uani 1 1 d . . . . .
H56A H 0.3636 0.5548 0.3846 0.139 Uiso 1 1 calc R U . . .
H56B H 0.2369 0.5366 0.3867 0.139 Uiso 1 1 calc R U . . .
H56C H 0.2686 0.5569 0.3334 0.139 Uiso 1 1 calc R U . . .
C59 C 0.2829(10) 0.3635(4) 0.2745(3) 0.112(4) Uani 1 1 d . . . . .
H59A H 0.2531 0.3766 0.2397 0.168 Uiso 1 1 calc R U . . .
H59B H 0.2233 0.3444 0.2874 0.168 Uiso 1 1 calc R U . . .
H59C H 0.3475 0.3410 0.2729 0.168 Uiso 1 1 calc R U . . .
C60 C 0.1728(7) 0.4767(4) 0.2697(4) 0.109(4) Uani 1 1 d . . . . .
H60A H 0.1811 0.5136 0.2660 0.164 Uiso 1 1 calc R U . . .
H60B H 0.1017 0.4695 0.2819 0.164 Uiso 1 1 calc R U . . .
H60C H 0.1716 0.4602 0.2360 0.164 Uiso 1 1 calc R U . . .
C29 C 0.4371(10) 0.9110(3) 0.5187(3) 0.100(4) Uani 1 1 d . . . . .
H29A H 0.3679 0.8944 0.5256 0.150 Uiso 1 1 calc R U . . .
H29B H 0.4369 0.9468 0.5290 0.150 Uiso 1 1 calc R U . . .
H29C H 0.5036 0.8939 0.5386 0.150 Uiso 1 1 calc R U . . .
C73 C 0.0863(12) 0.5872(5) 0.1560(4) 0.127(5) Uani 1 1 d . . . . .
H73A H 0.1223 0.5971 0.1915 0.152 Uiso 1 1 calc R U . . .
H73B H 0.0518 0.6182 0.1383 0.152 Uiso 1 1 calc R U . . .
C74 C -0.0042(13) 0.5509(5) 0.1596(5) 0.143(6) Uani 1 1 d . . . . .
H74A H -0.0447 0.5427 0.1247 0.214 Uiso 1 1 calc R U . . .
H74B H -0.0572 0.5658 0.1800 0.214 Uiso 1 1 calc R U . . .
H74C H 0.0286 0.5197 0.1765 0.214 Uiso 1 1 calc R U . . .
C72 C 0.2668(14) 0.6016(5) 0.1036(6) 0.172(8) Uani 1 1 d . . . . .
H72 H 0.2608 0.6376 0.1053 0.206 Uiso 1 1 calc R U . . .
F2A F 0.2956(9) 0.6792(5) 0.2298(4) 0.0682(18) Uani 0.367(3) 1 d D . P A 2
F3A F 0.2324(11) 0.7453(4) 0.2541(5) 0.0665(19) Uani 0.367(3) 1 d D . P A 2
F1A F 0.1472(9) 0.6736(6) 0.2619(6) 0.0682(18) Uani 0.367(3) 1 d D . P A 2
F4A F 0.3798(10) 0.6102(4) 0.4792(5) 0.0725(13) Uani 0.367(3) 1 d D . P A 2
F5A F 0.2146(9) 0.6196(5) 0.4431(4) 0.0725(13) Uani 0.367(3) 1 d D . P A 2
F6A F 0.2964(11) 0.6780(4) 0.4948(5) 0.0725(13) Uani 0.367(3) 1 d D . 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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N6 Fe3 N7 120.02(19) . . ?
N6 Fe3 N3 139.29(18) . . ?
N7 Fe3 N3 99.59(18) . . ?
N6 Fe3 N5 86.84(17) . . ?
N7 Fe3 N5 95.53(17) . . ?
N3 Fe3 N5 99.11(18) . . ?
N6 Fe3 Fe2 168.91(14) . . ?
N7 Fe3 Fe2 48.90(13) . . ?
N3 Fe3 Fe2 51.38(13) . . ?
N5 Fe3 Fe2 94.49(12) . . ?
N6 Fe3 Fe1 116.45(12) . . ?
N7 Fe3 Fe1 47.49(12) . . ?
N3 Fe3 Fe1 96.53(12) . . ?
N5 Fe3 Fe1 48.91(12) . . ?
Fe2 Fe3 Fe1 57.93(3) . . ?
C64 Co1 C53 111.5(3) . . ?
C64 Co1 C65 41.3(3) . . ?
C53 Co1 C65 140.0(3) . . ?
C64 Co1 C63 41.2(2) . . ?
C53 Co1 C63 111.1(3) . . ?
C65 Co1 C63 69.3(3) . . ?
C64 Co1 C55 140.6(3) . . ?
C53 Co1 C55 69.1(3) . . ?
C65 Co1 C55 111.9(3) . . ?
C63 Co1 C55 178.2(3) . . ?
C64 Co1 C62 68.9(3) . . ?
C53 Co1 C62 138.2(3) . . ?
C65 Co1 C62 69.1(2) . . ?
C63 Co1 C62 40.4(2) . . ?
C55 Co1 C62 138.4(3) . . ?
C64 Co1 C54 112.6(3) . . ?
C53 Co1 C54 41.3(3) . . ?
C65 Co1 C54 112.1(3) . . ?
C63 Co1 C54 140.5(3) . . ?
C55 Co1 C54 40.7(3) . . ?
C62 Co1 C54 178.5(3) . . ?
C64 Co1 C61 69.0(3) . . ?
C53 Co1 C61 179.0(3) . . ?
C65 Co1 C61 40.9(2) . . ?
C63 Co1 C61 68.7(3) . . ?
C55 Co1 C61 111.2(3) . . ?
C62 Co1 C61 41.0(2) . . ?
C54 Co1 C61 139.5(3) . . ?
C64 Co1 C52 139.0(3) . . ?
C53 Co1 C52 40.5(2) . . ?
C65 Co1 C52 179.5(3) . . ?
C63 Co1 C52 110.8(2) . . ?
C55 Co1 C52 68.1(3) . . ?
C62 Co1 C52 110.6(2) . . ?
C54 Co1 C52 68.2(3) . . ?
C61 Co1 C52 138.6(3) . . ?
C64 Co1 C51 178.8(3) . . ?
C53 Co1 C51 68.0(3) . . ?
C65 Co1 C51 139.7(3) . . ?
C63 Co1 C51 137.8(3) . . ?
C55 Co1 C51 40.5(3) . . ?
C62 Co1 C51 110.7(3) . . ?
C54 Co1 C51 67.9(3) . . ?
C61 Co1 C51 111.5(3) . . ?
C52 Co1 C51 39.9(3) . . ?
N4 Fe2 N7 112.38(19) . . ?
N4 Fe2 N1 144.1(2) . . ?
N7 Fe2 N1 101.74(18) . . ?
N4 Fe2 N3 87.42(18) . . ?
N7 Fe2 N3 98.32(18) . . ?
N1 Fe2 N3 98.62(18) . . ?
N4 Fe2 Fe1 161.47(15) . . ?
N7 Fe2 Fe1 49.45(13) . . ?
N1 Fe2 Fe1 52.68(13) . . ?
N3 Fe2 Fe1 98.20(12) . . ?
N4 Fe2 Fe3 111.25(14) . . ?
N7 Fe2 Fe3 49.52(13) . . ?
N1 Fe2 Fe3 98.99(14) . . ?
N3 Fe2 Fe3 49.47(13) . . ?
Fe1 Fe2 Fe3 61.74(3) . . ?
N7 Fe1 N2 120.87(19) . . ?
N7 Fe1 N5 99.02(18) . . ?
N2 Fe1 N5 138.37(18) . . ?
N7 Fe1 N1 100.31(18) . . ?
N2 Fe1 N1 86.97(19) . . ?
N5 Fe1 N1 97.87(19) . . ?
N7 Fe1 Fe2 50.33(13) . . ?
N2 Fe1 Fe2 115.78(14) . . ?
N5 Fe1 Fe2 98.09(12) . . ?
N1 Fe1 Fe2 50.36(12) . . ?
N7 Fe1 Fe3 48.92(13) . . ?
N2 Fe1 Fe3 169.69(15) . . ?
N5 Fe1 Fe3 51.03(12) . . ?
N1 Fe1 Fe3 96.18(12) . . ?
Fe2 Fe1 Fe3 60.33(3) . . ?
N6 Si2 C37 106.2(3) . . ?
N6 Si2 C38 114.7(2) . . ?
C37 Si2 C38 105.9(3) . . ?
N6 Si2 C39 113.0(2) . . ?
C37 Si2 C39 108.2(3) . . ?
C38 Si2 C39 108.4(3) . . ?
N2 Si3 C13 114.4(3) . . ?
N2 Si3 C14 104.6(3) . . ?
C13 Si3 C14 106.6(3) . . ?
N2 Si3 C15 113.0(3) . . ?
C13 Si3 C15 108.7(3) . . ?
C14 Si3 C15 109.1(3) . . ?
N4 Si1 C26 116.0(3) . . ?
N4 Si1 C25 105.7(3) . . ?
C26 Si1 C25 106.2(3) . . ?
N4 Si1 C27 111.6(3) . . ?
C26 Si1 C27 109.3(3) . . ?
C25 Si1 C27 107.5(3) . . ?
C43 N7 Fe1 139.4(4) . . ?
C43 N7 Fe2 115.6(4) . . ?
Fe1 N7 Fe2 80.21(18) . . ?
C43 N7 Fe3 133.6(4) . . ?
Fe1 N7 Fe3 83.58(18) . . ?
Fe2 N7 Fe3 81.58(17) . . ?
C31 N5 C3 115.1(4) . . ?
C31 N5 Fe1 115.9(3) . . ?
C3 N5 Fe1 119.0(3) . . ?
C31 N5 Fe3 104.0(3) . . ?
C3 N5 Fe3 116.9(3) . . ?
Fe1 N5 Fe3 80.06(16) . . ?
C19 N3 C5 116.2(4) . . ?
C19 N3 Fe3 115.2(3) . . ?
C5 N3 Fe3 116.1(3) . . ?
C19 N3 Fe2 105.3(3) . . ?
C5 N3 Fe2 119.2(3) . . ?
Fe3 N3 Fe2 79.16(16) . . ?
C7 N1 C1 114.9(4) . . ?
C7 N1 Fe2 117.2(4) . . ?
C1 N1 Fe2 118.1(3) . . ?
C7 N1 Fe1 104.4(3) . . ?
C1 N1 Fe1 118.9(3) . . ?
Fe2 N1 Fe1 76.95(16) . . ?
C36 N6 Si2 128.8(4) . . ?
C36 N6 Fe3 108.5(3) . . ?
Si2 N6 Fe3 122.5(2) . . ?
C12 N2 Si3 129.4(4) . . ?
C12 N2 Fe1 109.1(3) . . ?
Si3 N2 Fe1 121.4(3) . . ?
C24 N4 Si1 130.0(4) . . ?
C24 N4 Fe2 109.8(4) . . ?
Si1 N4 Fe2 120.1(2) . . ?
C32 C31 C36 120.0(5) . . ?
C32 C31 N5 121.7(5) . . ?
C36 C31 N5 118.2(4) . . ?
C47 C48 C43 121.3(5) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
N7 C43 C44 121.4(5) . . ?
N7 C43 C48 122.1(5) . . ?
C44 C43 C48 116.4(6) . . ?
N5 C3 C2 113.0(4) . . ?
N5 C3 C4 111.2(4) . . ?
C2 C3 C4 109.4(5) . . ?
N5 C3 H3 107.7 . . ?
C2 C3 H3 107.7 . . ?
C4 C3 H3 107.7 . . ?
N6 C36 C35 124.9(5) . . ?
N6 C36 C31 118.7(5) . . ?
C35 C36 C31 116.4(5) . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N3 C5 C4 114.0(5) . . ?
N3 C5 C6 110.2(5) . . ?
C4 C5 C6 109.7(4) . . ?
N3 C5 H5 107.6 . . ?
C4 C5 H5 107.6 . . ?
C6 C5 H5 107.6 . . ?
N4 C24 C23 124.7(6) . . ?
N4 C24 C19 118.6(5) . . ?
C23 C24 C19 116.7(5) . . ?
N1 C1 C6 114.2(5) . . ?
N1 C1 C2 110.9(5) . . ?
C6 C1 C2 109.8(5) . . ?
N1 C1 H1 107.2 . . ?
C6 C1 H1 107.2 . . ?
C2 C1 H1 107.2 . . ?
C3 C2 C1 114.4(4) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C19 C20 C21 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C34 C35 C36 122.6(5) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C42 C39 C40 108.8(4) . . ?
C42 C39 C41 108.3(5) . . ?
C40 C39 C41 108.6(5) . . ?
C42 C39 Si2 111.0(4) . . ?
C40 C39 Si2 110.5(4) . . ?
C41 C39 Si2 109.7(4) . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C1 C6 C5 114.3(5) . . ?
C1 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C1 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C5 C4 C3 115.0(5) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C62 C63 C64 108.3(6) . . ?
C62 C63 C68 126.2(6) . . ?
C64 C63 C68 125.4(6) . . ?
C62 C63 Co1 70.2(4) . . ?
C64 C63 Co1 68.8(4) . . ?
C68 C63 Co1 128.6(4) . . ?
C48 C47 C46 121.2(6) . . ?
C48 C47 C50 119.1(5) . . ?
C46 C47 C50 119.7(6) . . ?
C20 C19 C24 120.4(5) . . ?
C20 C19 N3 122.3(5) . . ?
C24 C19 N3 117.3(5) . . ?
C45 C46 C47 118.6(6) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C22 C21 C20 119.3(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C8 C7 C12 121.0(5) . . ?
C8 C7 N1 120.8(5) . . ?
C12 C7 N1 118.2(5) . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 C49 120.1(6) . . ?
C44 C45 C49 119.5(6) . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C45 C44 C43 122.0(6) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C63 C62 C61 108.1(5) . . ?
C63 C62 C67 126.0(6) . . ?
C61 C62 C67 125.8(6) . . ?
C63 C62 Co1 69.4(3) . . ?
C61 C62 Co1 69.6(3) . . ?
C67 C62 Co1 129.1(4) . . ?
C22 C23 C24 121.5(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C65 C61 C62 107.9(6) . . ?
C65 C61 C66 125.9(6) . . ?
C62 C61 C66 126.1(6) . . ?
C65 C61 Co1 69.0(3) . . ?
C62 C61 Co1 69.4(3) . . ?
C66 C61 Co1 128.7(5) . . ?
C51 C52 C53 108.6(6) . . ?
C51 C52 C57 125.9(7) . . ?
C53 C52 C57 125.5(7) . . ?
C51 C52 Co1 70.1(4) . . ?
C53 C52 Co1 69.1(3) . . ?
C57 C52 Co1 127.7(4) . . ?
C16 C15 C18 108.3(6) . . ?
C16 C15 C17 109.3(6) . . ?
C18 C15 C17 107.6(5) . . ?
C16 C15 Si3 109.5(4) . . ?
C18 C15 Si3 111.8(4) . . ?
C17 C15 Si3 110.4(5) . . ?
C52 C53 C54 107.3(6) . . ?
C52 C53 C58 124.3(7) . . ?
C54 C53 C58 128.3(7) . . ?
C52 C53 Co1 70.4(3) . . ?
C54 C53 Co1 69.8(4) . . ?
C58 C53 Co1 128.2(5) . . ?
N2 C12 C11 125.3(5) . . ?
N2 C12 C7 119.0(5) . . ?
C11 C12 C7 115.7(6) . . ?
C10 C11 C12 122.3(6) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C63 C64 C65 108.1(6) . . ?
C63 C64 C69 125.5(6) . . ?
C65 C64 C69 126.3(6) . . ?
C63 C64 Co1 70.0(3) . . ?
C65 C64 Co1 69.9(4) . . ?
C69 C64 Co1 127.3(5) . . ?
C61 C65 C64 107.5(6) . . ?
C61 C65 C70 126.8(7) . . ?
C64 C65 C70 125.6(6) . . ?
C61 C65 Co1 70.1(3) . . ?
C64 C65 Co1 68.8(3) . . ?
C70 C65 Co1 128.5(5) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C55 C54 C53 107.7(6) . . ?
C55 C54 C59 126.3(8) . . ?
C53 C54 C59 125.9(8) . . ?
C55 C54 Co1 69.4(4) . . ?
C53 C54 Co1 68.9(4) . . ?
C59 C54 Co1 129.5(5) . . ?
C52 C51 C55 108.9(6) . . ?
C52 C51 C56 126.4(7) . . ?
C55 C51 C56 124.7(8) . . ?
C52 C51 Co1 70.0(4) . . ?
C55 C51 Co1 69.3(4) . . ?
C56 C51 Co1 127.9(5) . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C21 C22 C23 121.1(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C30 C27 C29 109.3(7) . . ?
C30 C27 C28 110.0(7) . . ?
C29 C27 C28 107.3(7) . . ?
C30 C27 Si1 109.1(5) . . ?
C29 C27 Si1 110.7(5) . . ?
C28 C27 Si1 110.5(5) . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C51 C55 C54 107.5(6) . . ?
C51 C55 C60 124.1(8) . . ?
C54 C55 C60 128.3(8) . . ?
C51 C55 Co1 70.2(4) . . ?
C54 C55 Co1 69.9(4) . . ?
C60 C55 Co1 127.9(5) . . ?
F4 C49 F5 108.7(6) . . ?
F6A C49 F5A 111.2(8) . . ?
F6A C49 C45 125.2(8) . . ?
F4 C49 C45 121.9(7) . . ?
F5 C49 C45 114.0(6) . . ?
F5A C49 C45 110.9(7) . . ?
F4 C49 F6 101.1(6) . . ?
F5 C49 F6 94.9(6) . . ?
C45 C49 F6 112.2(6) . . ?
F6A C49 F4A 104.4(8) . . ?
F5A C49 F4A 92.5(7) . . ?
C45 C49 F4A 107.2(7) . . ?
F2 C50 F1 115.7(7) . . ?
F3A C50 F1A 111.2(9) . . ?
F2 C50 F3 102.2(6) . . ?
F1 C50 F3 101.8(6) . . ?
F2 C50 C47 115.5(6) . . ?
F3A C50 C47 119.2(8) . . ?
F1 C50 C47 112.0(7) . . ?
F1A C50 C47 120.8(9) . . ?
F3 C50 C47 107.8(6) . . ?
F3A C50 F2A 93.2(7) . . ?
F1A C50 F2A 95.3(8) . . ?
C47 C50 F2A 110.2(7) . . ?
C73 O1 C72 127.5(11) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C74 C73 O1 115.7(11) . . ?
C74 C73 H73A 108.4 . . ?
O1 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
O1 C73 H73B 108.4 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C72 O1 123.7(13) . . ?
C71 C72 H72 118.1 . . ?
O1 C72 H72 118.1 . . ?
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
Fe3 N6 1.951(5) . ?
Fe3 N7 1.996(5) . ?
Fe3 N3 2.009(5) . ?
Fe3 N5 2.077(4) . ?
Fe3 Fe2 2.5963(11) . ?
Fe3 Fe1 2.6318(10) . ?
Co1 C64 2.023(6) . ?
Co1 C53 2.037(6) . ?
Co1 C65 2.038(6) . ?
Co1 C63 2.038(6) . ?
Co1 C55 2.044(7) . ?
Co1 C62 2.050(6) . ?
Co1 C54 2.050(7) . ?
Co1 C61 2.053(6) . ?
Co1 C52 2.055(6) . ?
Co1 C51 2.055(6) . ?
Fe2 N4 1.933(5) . ?
Fe2 N7 1.978(5) . ?
Fe2 N1 2.001(4) . ?
Fe2 N3 2.065(4) . ?
Fe2 Fe1 2.5319(11) . ?
Fe1 N7 1.952(4) . ?
Fe1 N2 1.958(4) . ?
Fe1 N5 2.014(4) . ?
Fe1 N1 2.067(5) . ?
Si2 N6 1.721(4) . ?
Si2 C37 1.870(6) . ?
Si2 C38 1.880(6) . ?
Si2 C39 1.903(6) . ?
Si3 N2 1.727(5) . ?
Si3 C13 1.865(7) . ?
Si3 C14 1.868(6) . ?
Si3 C15 1.901(6) . ?
Si1 N4 1.716(5) . ?
Si1 C26 1.868(7) . ?
Si1 C25 1.873(6) . ?
Si1 C27 1.903(7) . ?
N7 C43 1.372(7) . ?
N5 C31 1.434(7) . ?
N5 C3 1.492(7) . ?
N3 C19 1.440(6) . ?
N3 C5 1.499(7) . ?
N1 C7 1.440(7) . ?
N1 C1 1.491(7) . ?
N6 C36 1.394(6) . ?
N2 C12 1.384(8) . ?
N4 C24 1.394(7) . ?
F1 C50 1.297(9) . ?
C31 C32 1.383(7) . ?
C31 C36 1.422(7) . ?
C48 C47 1.379(8) . ?
C48 C43 1.409(8) . ?
C48 H48 0.9500 . ?
C43 C44 1.399(8) . ?
C3 C2 1.529(7) . ?
C3 C4 1.541(7) . ?
C3 H3 1.0000 . ?
C36 C35 1.408(8) . ?
C32 C33 1.378(8) . ?
C32 H32 0.9500 . ?
C5 C4 1.532(8) . ?
C5 C6 1.536(7) . ?
C5 H5 1.0000 . ?
C24 C23 1.401(8) . ?
C24 C19 1.430(8) . ?
C1 C6 1.531(7) . ?
C1 C2 1.543(8) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C20 C19 1.385(7) . ?
C20 C21 1.392(8) . ?
C20 H20 0.9500 . ?
C35 C34 1.386(7) . ?
C35 H35 0.9500 . ?
C39 C42 1.523(8) . ?
C39 C40 1.526(7) . ?
C39 C41 1.530(8) . ?
C34 C33 1.384(8) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
F3 C50 1.429(8) . ?
C63 C62 1.412(8) . ?
C63 C64 1.428(8) . ?
C63 C68 1.506(9) . ?
C47 C46 1.385(8) . ?
C47 C50 1.472(9) . ?
C46 C45 1.382(8) . ?
C46 H46 0.9500 . ?
C21 C22 1.362(9) . ?
C21 H21 0.9500 . ?
C7 C8 1.398(8) . ?
C7 C12 1.418(8) . ?
C45 C44 1.387(9) . ?
C45 C49 1.427(9) . ?
C8 C9 1.381(8) . ?
C8 H8 0.9500 . ?
C44 H44 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C62 C61 1.437(8) . ?
C62 C67 1.501(8) . ?
C23 C22 1.387(9) . ?
C23 H23 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
F6 C49 1.431(9) . ?
C61 C65 1.429(9) . ?
C61 C66 1.495(9) . ?
C52 C51 1.403(9) . ?
C52 C53 1.416(9) . ?
C52 C57 1.494(9) . ?
C15 C16 1.515(9) . ?
C15 C18 1.533(8) . ?
C15 C17 1.537(9) . ?
C53 C54 1.441(10) . ?
C53 C58 1.495(10) . ?
C12 C11 1.414(8) . ?
C11 C10 1.381(9) . ?
C11 H11 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C64 C65 1.434(9) . ?
C64 C69 1.509(9) . ?
C65 C70 1.479(9) . ?
F2 C50 1.270(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C54 C55 1.423(10) . ?
C54 C59 1.501(10) . ?
C51 C55 1.418(9) . ?
C51 C56 1.511(10) . ?
C9 C10 1.369(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C22 H22 0.9500 . ?
F5 C49 1.391(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C27 C30 1.531(11) . ?
C27 C29 1.538(10) . ?
C27 C28 1.539(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F4 C49 1.239(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C55 C60 1.504(10) . ?
C49 F6A 1.223(10) . ?
C49 F5A 1.394(10) . ?
C49 F4A 1.447(10) . ?
C50 F3A 1.296(10) . ?
C50 F1A 1.332(11) . ?
C50 F2A 1.507(10) . ?
O1 C73 1.529(13) . ?
O1 C72 1.573(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C71 C72 1.31(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C73 C74 1.460(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C72 H72 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C37 Si2 N6 C36 -171.1(5) . . . . ?
C38 Si2 N6 C36 -54.5(6) . . . . ?
C39 Si2 N6 C36 70.5(5) . . . . ?
C37 Si2 N6 Fe3 15.7(4) . . . . ?
C38 Si2 N6 Fe3 132.3(3) . . . . ?
C39 Si2 N6 Fe3 -102.8(3) . . . . ?
C13 Si3 N2 C12 -49.6(6) . . . . ?
C14 Si3 N2 C12 -165.8(5) . . . . ?
C15 Si3 N2 C12 75.5(6) . . . . ?
C13 Si3 N2 Fe1 125.2(3) . . . . ?
C14 Si3 N2 Fe1 9.0(4) . . . . ?
C15 Si3 N2 Fe1 -109.6(3) . . . . ?
C26 Si1 N4 C24 -57.0(6) . . . . ?
C25 Si1 N4 C24 -174.3(5) . . . . ?
C27 Si1 N4 C24 69.1(6) . . . . ?
C26 Si1 N4 Fe2 126.6(3) . . . . ?
C25 Si1 N4 Fe2 9.2(4) . . . . ?
C27 Si1 N4 Fe2 -107.3(4) . . . . ?
C3 N5 C31 C32 -64.1(7) . . . . ?
Fe1 N5 C31 C32 81.2(6) . . . . ?
Fe3 N5 C31 C32 166.8(5) . . . . ?
C3 N5 C31 C36 118.4(5) . . . . ?
Fe1 N5 C31 C36 -96.3(5) . . . . ?
Fe3 N5 C31 C36 -10.7(6) . . . . ?
Fe1 N7 C43 C44 172.9(5) . . . . ?
Fe2 N7 C43 C44 -81.5(6) . . . . ?
Fe3 N7 C43 C44 22.0(8) . . . . ?
Fe1 N7 C43 C48 -11.3(9) . . . . ?
Fe2 N7 C43 C48 94.3(5) . . . . ?
Fe3 N7 C43 C48 -162.2(4) . . . . ?
C47 C48 C43 N7 -175.4(5) . . . . ?
C47 C48 C43 C44 0.6(9) . . . . ?
C31 N5 C3 C2 129.6(5) . . . . ?
Fe1 N5 C3 C2 -14.6(5) . . . . ?
Fe3 N5 C3 C2 -108.0(4) . . . . ?
C31 N5 C3 C4 -106.9(5) . . . . ?
Fe1 N5 C3 C4 109.0(4) . . . . ?
Fe3 N5 C3 C4 15.5(5) . . . . ?
Si2 N6 C36 C35 24.1(8) . . . . ?
Fe3 N6 C36 C35 -161.9(5) . . . . ?
Si2 N6 C36 C31 -157.7(4) . . . . ?
Fe3 N6 C36 C31 16.3(6) . . . . ?
C32 C31 C36 N6 179.3(5) . . . . ?
N5 C31 C36 N6 -3.1(8) . . . . ?
C32 C31 C36 C35 -2.4(8) . . . . ?
N5 C31 C36 C35 175.2(5) . . . . ?
C36 C31 C32 C33 0.5(9) . . . . ?
N5 C31 C32 C33 -177.0(5) . . . . ?
C19 N3 C5 C4 129.2(5) . . . . ?
Fe3 N3 C5 C4 -11.1(6) . . . . ?
Fe2 N3 C5 C4 -103.1(5) . . . . ?
C19 N3 C5 C6 -107.0(5) . . . . ?
Fe3 N3 C5 C6 112.7(4) . . . . ?
Fe2 N3 C5 C6 20.7(6) . . . . ?
Si1 N4 C24 C23 17.1(9) . . . . ?
Fe2 N4 C24 C23 -166.2(5) . . . . ?
Si1 N4 C24 C19 -164.2(4) . . . . ?
Fe2 N4 C24 C19 12.5(7) . . . . ?
C7 N1 C1 C6 129.7(5) . . . . ?
Fe2 N1 C1 C6 -15.3(6) . . . . ?
Fe1 N1 C1 C6 -105.5(4) . . . . ?
C7 N1 C1 C2 -105.5(5) . . . . ?
Fe2 N1 C1 C2 109.4(4) . . . . ?
Fe1 N1 C1 C2 19.2(5) . . . . ?
N5 C3 C2 C1 71.8(6) . . . . ?
C4 C3 C2 C1 -52.8(6) . . . . ?
N1 C1 C2 C3 -73.7(6) . . . . ?
C6 C1 C2 C3 53.5(6) . . . . ?
N6 C36 C35 C34 -179.6(5) . . . . ?
C31 C36 C35 C34 2.2(9) . . . . ?
C36 C35 C34 C33 0.0(9) . . . . ?
C31 C32 C33 C34 1.8(9) . . . . ?
C35 C34 C33 C32 -2.0(9) . . . . ?
N1 C1 C6 C5 72.1(6) . . . . ?
C2 C1 C6 C5 -53.2(6) . . . . ?
N3 C5 C6 C1 -73.6(6) . . . . ?
C4 C5 C6 C1 52.8(7) . . . . ?
N3 C5 C4 C3 71.5(6) . . . . ?
C6 C5 C4 C3 -52.6(6) . . . . ?
N5 C3 C4 C5 -72.9(6) . . . . ?
C2 C3 C4 C5 52.7(6) . . . . ?
C43 C48 C47 C46 -1.2(9) . . . . ?
C43 C48 C47 C50 175.9(6) . . . . ?
C21 C20 C19 C24 3.5(9) . . . . ?
C21 C20 C19 N3 -174.0(6) . . . . ?
N4 C24 C19 C20 176.1(5) . . . . ?
C23 C24 C19 C20 -5.1(9) . . . . ?
N4 C24 C19 N3 -6.3(8) . . . . ?
C23 C24 C19 N3 172.5(5) . . . . ?
C5 N3 C19 C20 -51.1(7) . . . . ?
Fe3 N3 C19 C20 89.6(6) . . . . ?
Fe2 N3 C19 C20 174.6(5) . . . . ?
C5 N3 C19 C24 131.4(5) . . . . ?
Fe3 N3 C19 C24 -88.0(5) . . . . ?
Fe2 N3 C19 C24 -2.9(6) . . . . ?
C48 C47 C46 C45 1.2(9) . . . . ?
C50 C47 C46 C45 -175.9(6) . . . . ?
C19 C20 C21 C22 0.6(10) . . . . ?
C1 N1 C7 C8 -57.1(7) . . . . ?
Fe2 N1 C7 C8 88.3(6) . . . . ?
Fe1 N1 C7 C8 170.8(5) . . . . ?
C1 N1 C7 C12 122.7(6) . . . . ?
Fe2 N1 C7 C12 -91.9(5) . . . . ?
Fe1 N1 C7 C12 -9.4(6) . . . . ?
C47 C46 C45 C44 -0.7(10) . . . . ?
C47 C46 C45 C49 178.4(6) . . . . ?
C12 C7 C8 C9 0.9(9) . . . . ?
N1 C7 C8 C9 -179.3(5) . . . . ?
C46 C45 C44 C43 0.2(10) . . . . ?
C49 C45 C44 C43 -178.9(6) . . . . ?
N7 C43 C44 C45 175.9(6) . . . . ?
C48 C43 C44 C45 -0.1(9) . . . . ?
C64 C63 C62 C61 -0.5(7) . . . . ?
C68 C63 C62 C61 177.1(6) . . . . ?
Co1 C63 C62 C61 -59.0(4) . . . . ?
C64 C63 C62 C67 -177.6(6) . . . . ?
C68 C63 C62 C67 0.0(10) . . . . ?
Co1 C63 C62 C67 124.0(6) . . . . ?
C64 C63 C62 Co1 58.5(4) . . . . ?
C68 C63 C62 Co1 -124.0(6) . . . . ?
N4 C24 C23 C22 -178.4(7) . . . . ?
C19 C24 C23 C22 2.9(10) . . . . ?
C63 C62 C61 C65 0.4(7) . . . . ?
C67 C62 C61 C65 177.5(6) . . . . ?
Co1 C62 C61 C65 -58.4(4) . . . . ?
C63 C62 C61 C66 -177.7(6) . . . . ?
C67 C62 C61 C66 -0.6(10) . . . . ?
Co1 C62 C61 C66 123.5(6) . . . . ?
C63 C62 C61 Co1 58.8(4) . . . . ?
C67 C62 C61 Co1 -124.1(6) . . . . ?
C51 C52 C53 C54 -1.3(7) . . . . ?
C57 C52 C53 C54 177.5(6) . . . . ?
Co1 C52 C53 C54 -60.4(4) . . . . ?
C51 C52 C53 C58 -177.4(6) . . . . ?
C57 C52 C53 C58 1.5(10) . . . . ?
Co1 C52 C53 C58 123.5(7) . . . . ?
C51 C52 C53 Co1 59.1(4) . . . . ?
C57 C52 C53 Co1 -122.1(6) . . . . ?
Si3 N2 C12 C11 7.6(9) . . . . ?
Fe1 N2 C12 C11 -167.7(5) . . . . ?
Si3 N2 C12 C7 -172.6(4) . . . . ?
Fe1 N2 C12 C7 12.1(6) . . . . ?
C8 C7 C12 N2 178.5(5) . . . . ?
N1 C7 C12 N2 -1.3(8) . . . . ?
C8 C7 C12 C11 -1.7(8) . . . . ?
N1 C7 C12 C11 178.5(5) . . . . ?
N2 C12 C11 C10 -178.1(6) . . . . ?
C7 C12 C11 C10 2.1(9) . . . . ?
C62 C63 C64 C65 0.4(7) . . . . ?
C68 C63 C64 C65 -177.2(6) . . . . ?
Co1 C63 C64 C65 59.7(4) . . . . ?
C62 C63 C64 C69 178.6(6) . . . . ?
C68 C63 C64 C69 1.0(10) . . . . ?
Co1 C63 C64 C69 -122.1(6) . . . . ?
C62 C63 C64 Co1 -59.3(4) . . . . ?
C68 C63 C64 Co1 123.1(6) . . . . ?
C62 C61 C65 C64 -0.2(7) . . . . ?
C66 C61 C65 C64 177.9(6) . . . . ?
Co1 C61 C65 C64 -58.8(4) . . . . ?
C62 C61 C65 C70 -177.5(6) . . . . ?
C66 C61 C65 C70 0.6(10) . . . . ?
Co1 C61 C65 C70 123.8(7) . . . . ?
C62 C61 C65 Co1 58.6(4) . . . . ?
C66 C61 C65 Co1 -123.2(6) . . . . ?
C63 C64 C65 C61 -0.1(7) . . . . ?
C69 C64 C65 C61 -178.3(6) . . . . ?
Co1 C64 C65 C61 59.6(4) . . . . ?
C63 C64 C65 C70 177.3(6) . . . . ?
C69 C64 C65 C70 -0.9(10) . . . . ?
Co1 C64 C65 C70 -123.0(7) . . . . ?
C63 C64 C65 Co1 -59.8(4) . . . . ?
C69 C64 C65 Co1 122.1(6) . . . . ?
C52 C53 C54 C55 2.0(7) . . . . ?
C58 C53 C54 C55 177.9(6) . . . . ?
Co1 C53 C54 C55 -58.7(5) . . . . ?
C52 C53 C54 C59 -175.0(7) . . . . ?
C58 C53 C54 C59 0.9(12) . . . . ?
Co1 C53 C54 C59 124.2(7) . . . . ?
C52 C53 C54 Co1 60.8(4) . . . . ?
C58 C53 C54 Co1 -123.3(7) . . . . ?
C53 C52 C51 C55 0.0(7) . . . . ?
C57 C52 C51 C55 -178.8(6) . . . . ?
Co1 C52 C51 C55 58.6(4) . . . . ?
C53 C52 C51 C56 178.6(6) . . . . ?
C57 C52 C51 C56 -0.3(11) . . . . ?
Co1 C52 C51 C56 -122.9(7) . . . . ?
C53 C52 C51 Co1 -58.5(4) . . . . ?
C57 C52 C51 Co1 122.7(6) . . . . ?
C7 C8 C9 C10 -0.3(10) . . . . ?
C8 C9 C10 C11 0.6(10) . . . . ?
C12 C11 C10 C9 -1.6(11) . . . . ?
C20 C21 C22 C23 -2.8(12) . . . . ?
C24 C23 C22 C21 1.0(12) . . . . ?
C52 C51 C55 C54 1.2(7) . . . . ?
C56 C51 C55 C54 -177.3(6) . . . . ?
Co1 C51 C55 C54 60.2(5) . . . . ?
C52 C51 C55 C60 178.1(6) . . . . ?
C56 C51 C55 C60 -0.5(11) . . . . ?
Co1 C51 C55 C60 -122.9(7) . . . . ?
C52 C51 C55 Co1 -59.0(4) . . . . ?
C56 C51 C55 Co1 122.5(7) . . . . ?
C53 C54 C55 C51 -2.0(7) . . . . ?
C59 C54 C55 C51 175.0(7) . . . . ?
Co1 C54 C55 C51 -60.4(4) . . . . ?
C53 C54 C55 C60 -178.7(7) . . . . ?
C59 C54 C55 C60 -1.7(12) . . . . ?
Co1 C54 C55 C60 122.9(7) . . . . ?
C53 C54 C55 Co1 58.4(5) . . . . ?
C59 C54 C55 Co1 -124.6(7) . . . . ?
C46 C45 C49 F6A -110.1(11) . . . . ?
C44 C45 C49 F6A 69.0(12) . . . . ?
C46 C45 C49 F4 95.3(9) . . . . ?
C44 C45 C49 F4 -85.6(10) . . . . ?
C46 C45 C49 F5 -38.3(10) . . . . ?
C44 C45 C49 F5 140.8(7) . . . . ?
C46 C45 C49 F5A 27.9(10) . . . . ?
C44 C45 C49 F5A -153.0(8) . . . . ?
C46 C45 C49 F6 -144.8(7) . . . . ?
C44 C45 C49 F6 34.4(9) . . . . ?
C46 C45 C49 F4A 127.4(8) . . . . ?
C44 C45 C49 F4A -53.5(10) . . . . ?
C48 C47 C50 F2 -2.8(10) . . . . ?
C46 C47 C50 F2 174.4(7) . . . . ?
C48 C47 C50 F3A -57.9(11) . . . . ?
C46 C47 C50 F3A 119.2(10) . . . . ?
C48 C47 C50 F1 132.5(7) . . . . ?
C46 C47 C50 F1 -50.3(9) . . . . ?
C48 C47 C50 F1A 157.5(9) . . . . ?
C46 C47 C50 F1A -25.4(12) . . . . ?
C48 C47 C50 F3 -116.3(6) . . . . ?
C46 C47 C50 F3 60.8(8) . . . . ?
C48 C47 C50 F2A 48.0(9) . . . . ?
C46 C47 C50 F2A -134.9(8) . . . . ?
C72 O1 C73 C74 161.6(10) . . . . ?
C73 O1 C72 C71 176.5(13) . . . . ?
