#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:55:39 +0300 (Sun, 05 May 2024) $
#$Revision: 291633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715514.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_7715514
loop_
_publ_author_name
'Mihara, Nozomi'
'Iitsuka, Soyoka'
'Shiga, Takuya'
'Nihei, Masayuki'
_publ_section_title
;
 Reversible structural change of [Co₂Fe₂] complexes
 between diamagnetic hydrogen-bonded 1D chains and paramagnetic complexes
 within a layered structure of amphiphilic anions.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7190
_journal_page_last               7196
_journal_paper_doi               10.1039/d4dt00482e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C108 H140 B2 Co2 Fe2 N26, 2(C18 H22 B Fe N9), 4(C3 H7 N O),H1'
_chemical_formula_sum            'C156 H248 B4 Co2 Fe4 N48 O22'
_chemical_formula_weight         3532.51
_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   mixed
_audit_creation_date             2024-02-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                95.341(4)
_cell_angle_beta                 92.874(3)
_cell_angle_gamma                94.153(4)
_cell_formula_units_Z            1
_cell_length_a                   12.484(3)
_cell_length_b                   16.445(4)
_cell_length_c                   22.402(5)
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.24
_cell_volume                     4559.6(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.956
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27629
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.473
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5984
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         20042
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+5.7470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14149
_reflns_number_total             20042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00482e2.cif
_cod_data_source_block           1T2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715513--7715515.cif.
;
_cod_original_cell_volume        4559.6(17)
_cod_database_code               7715514
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Restrained distances
 H79-O3
 0.84 with sigma of 0.02
 H3-O3
 0.84 with sigma of 0.02
 H4-O4
 0.84 with sigma of 0.02
 H89-O4
 0.84 with sigma of 0.02
 H81-O5
 0.84 with sigma of 0.02
 H84-O5
 0.84 with sigma of 0.02
 H6-O6
 0.84 with sigma of 0.02
 H85-O6
 0.84 with sigma of 0.02
 H83-O7A
 0.84 with sigma of 0.02
 H88-O7A
 0.84 with sigma of 0.02
 H105-O7B
 0.84 with sigma of 0.02
 H102-O7B
 0.84 with sigma of 0.02
 O8A-H82
 0.84 with sigma of 0.02
 O8A-H80
 0.84 with sigma of 0.02
 H87-O9B
 0.84 with sigma of 0.02
 H86-O9B
 0.84 with sigma of 0.02
 H97-O12A
 0.84 with sigma of 0.02
 H95-O12A
 0.84 with sigma of 0.02
 H14-O14B
 0.84 with sigma of 0.02
 H100-O14B
 0.84 with sigma of 0.02
 H101-O11
 0.84 with sigma of 0.02
 H94-O11
 0.84 with sigma of 0.02
 H103-O9A
 0.84 with sigma of 0.02
 H104-O9A
 0.84 with sigma of 0.02
 H114-O15A
 0.84 with sigma of 0.02
 H115-O15A
 0.84 with sigma of 0.02
 H79-H3
 1.33 with sigma of 0.04
 H89-H4
 1.33 with sigma of 0.04
 H81-H84
 1.33 with sigma of 0.04
 H6-H85
 1.33 with sigma of 0.04
 H83-H88
 1.33 with sigma of 0.04
 H105-H102
 1.33 with sigma of 0.04
 H82-H80
 1.33 with sigma of 0.04
 H87-H86
 1.33 with sigma of 0.04
 H97-H95
 1.33 with sigma of 0.04
 H14-H100
 1.33 with sigma of 0.04
 H101-H94
 1.33 with sigma of 0.04
 H103-H104
 1.33 with sigma of 0.04
 H114-H115
 1.33 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C42 \\sim C44 \\sim C43 \\sim C45: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
C51 \\sim C53 \\sim C52 \\sim C54: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
C26B \\sim C24 \\sim C27B \\sim C25B: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
C24 \\sim C27A \\sim C26A \\sim C25A: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
3. Rigid body (RIGU) restrains
 C42, C44, C43, C45
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C51, C53, C52, C54
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26B, C24, C27B, C25B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C24, C27A, C26A, C25A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(O2B)=Sof(C74B)=Sof(H106)=Sof(C76B)=Sof(H107)=Sof(H108)=Sof(H109)=Sof(O7B)=
 Sof(H105)=Sof(H102)=Sof(O7A)=Sof(H88)=Sof(H83)=Sof(O9B)=Sof(H87)=Sof(H86)=
 Sof(O14B)=Sof(H14)=Sof(H100)=1-FVAR(1)
 Sof(O2A)=Sof(C76A)=Sof(H110)=Sof(C74A)=Sof(H111)=Sof(H112)=Sof(H113)=Sof(O8A)=
 Sof(H80)=Sof(H82)=Sof(O9A)=Sof(H103)=Sof(H104)=Sof(O12A)=Sof(H97)=Sof(H95)=
 Sof(O15A)=Sof(H114)=Sof(H115)=FVAR(1)
 Sof(C25B)=Sof(H116)=Sof(H117)=Sof(H118)=Sof(C26B)=Sof(H119)=Sof(H120)=
 Sof(H121)=Sof(C27B)=Sof(H122)=Sof(H123)=Sof(H124)=1-FVAR(2)
 Sof(C25A)=Sof(H25)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26)=Sof(H26A)=Sof(H26B)=
 Sof(C27A)=Sof(H27)=Sof(H27A)=Sof(H27B)=FVAR(2)
5.a Fixed occupancy and ADP/Uiso:
 H79(H3), H4(H89), H81(H84), H6(H85), H105(H102), H88(H83), H80(H82),
 H103(H104), H87(H86), H101(H94), H97(H95), H14(H100), H114(H115)
5.b Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C15(H15), C19(H19), C20(H20), C22(H22), C28(H28), C29(H29),
 C31(H31), C37(H37), C38(H38), C40(H40), C47(H47), C49(H49), C50(H50), C59(H59),
  C64(H64), C69(H69), C74B(H106), C76A(H110), C77(H77)
5.d Idealised Me refined as rotating group:
 C7(H7,H7A,H7B), C8(H8,H8A,H8B), C12(H12,H12A,H12B), C13(H13,H13A,H13B),
 C17(H17,H17A,H17B), C18(H18,H18A,H18B), C25A(H25,H25A,H25B), C26A(H26,H26A,
 H26B), C27A(H27,H27A,H27B), C25B(H116,H117,H118), C26B(H119,H120,H121),
 C27B(H122,H123,H124), C34(H34,H34A,H34B), C35(H35,H35A,H35B), C36(H36,H36A,
 H36B), C43(H43,H43A,H43B), C44(H44,H44A,H44B), C45(H45,H45A,H45B), C52(H52,
 H52A,H52B), C53(H53,H53A,H53B), C54(H54,H54A,H54B), C61(H61,H61A,H61B),
 C62(H62,H62A,H62B), C66(H66,H66A,H66B), C67(H67,H67A,H67B), C71(H71,H71A,H71B),
  C72(H72,H72A,H72B), C73(H73,H73A,H73B), C76B(H107,H108,H109), C75(H75,H75A,
 H75B), C74A(H111,H112,H113), C78(H78,H78A,H78B)
;
_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 0.18353(3) 0.69162(2) 1.01453(2) 0.01175(9) Uani 1 1 d . . . . .
C1 C 0.0873(2) 0.62789(17) 0.95837(12) 0.0134(6) Uani 1 1 d . . . . .
N1 N 0.03005(19) 0.58341(14) 0.92597(10) 0.0136(5) Uani 1 1 d . . . . .
Co1 Co -0.06067(3) 0.52723(2) 0.86247(2) 0.01168(9) Uani 1 1 d . . . . .
N2 N -0.10383(19) 0.43792(14) 0.90647(10) 0.0143(5) Uani 1 1 d . . . . .
C2 C -0.1323(2) 0.38270(17) 0.93179(12) 0.0135(6) Uani 1 1 d . . . . .
C3 C 0.2910(2) 0.61777(17) 0.99948(12) 0.0157(6) Uani 1 1 d . . . . .
N3 N 0.3565(2) 0.57149(16) 0.99373(12) 0.0236(6) Uani 1 1 d . . . . .
N4 N 0.07676(19) 0.77748(14) 1.03590(10) 0.0139(5) Uani 1 1 d . . . . .
N5 N 0.11380(19) 0.85915(14) 1.04093(10) 0.0150(5) Uani 1 1 d . . . . .
C4 C 0.0369(3) 0.90604(18) 1.06245(13) 0.0203(6) Uani 1 1 d . . . . .
C5 C -0.0516(3) 0.85436(18) 1.07089(13) 0.0212(7) Uani 1 1 d . . . . .
H5 H -0.1183 0.8696 1.0853 0.025 Uiso 1 1 calc R U . . .
C6 C -0.0236(2) 0.77487(18) 1.05399(12) 0.0164(6) Uani 1 1 d . . . . .
C7 C 0.0555(3) 0.99749(18) 1.07459(15) 0.0259(7) Uani 1 1 d . . . . .
H7 H 0.1138 1.0111 1.1056 0.039 Uiso 1 1 calc R U . . .
H7A H -0.0104 1.0201 1.0884 0.039 Uiso 1 1 calc R U . . .
H7B H 0.0752 1.0209 1.0376 0.039 Uiso 1 1 calc R U . . .
B1 B 0.2291(3) 0.8823(2) 1.02451(15) 0.0172(7) Uani 1 1 d . . . . .
H1 H 0.2442 0.9431 1.0279 0.021 Uiso 1 1 calc R U . . .
C8 C -0.0891(2) 0.69602(19) 1.05724(14) 0.0223(7) Uani 1 1 d . . . . .
H8 H -0.0784 0.6584 1.0219 0.033 Uiso 1 1 calc R U . . .
H8A H -0.1653 0.7063 1.0584 0.033 Uiso 1 1 calc R U . . .
H8B H -0.0665 0.6716 1.0936 0.033 Uiso 1 1 calc R U . . .
N6 N 0.28804(19) 0.76141(14) 1.07499(10) 0.0151(5) Uani 1 1 d . . . . .
N7 N 0.3052(2) 0.84349(14) 1.06825(10) 0.0168(5) Uani 1 1 d . . . . .
C9 C 0.3809(2) 0.87888(19) 1.10974(13) 0.0217(7) Uani 1 1 d . . . . .
C10 C 0.4128(3) 0.81915(19) 1.14398(13) 0.0223(7) Uani 1 1 d . . . . .
H10 H 0.4651 0.8257 1.1767 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3533(2) 0.74676(19) 1.12132(13) 0.0186(6) Uani 1 1 d . . . . .
C12 C 0.4172(3) 0.9678(2) 1.11368(16) 0.0317(8) Uani 1 1 d . . . . .
H12 H 0.4379 0.9823 1.0741 0.047 Uiso 1 1 calc R U . . .
H12A H 0.4792 0.9793 1.1426 0.047 Uiso 1 1 calc R U . . .
H12B H 0.3584 1.0003 1.1269 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3544(3) 0.6651(2) 1.14509(14) 0.0250(7) Uani 1 1 d . . . . .
H13 H 0.2912 0.6559 1.1685 0.038 Uiso 1 1 calc R U . . .
H13A H 0.4199 0.6634 1.1708 0.038 Uiso 1 1 calc R U . . .
H13B H 0.3530 0.6222 1.1115 0.038 Uiso 1 1 calc R U . . .
N8 N 0.23758(19) 0.76160(14) 0.94953(10) 0.0145(5) Uani 1 1 d . . . . .
N9 N 0.24288(19) 0.84513(14) 0.96039(10) 0.0156(5) Uani 1 1 d . . . . .
C14 C 0.2669(2) 0.88123(18) 0.91029(13) 0.0197(6) Uani 1 1 d . . . . .
C15 C 0.2783(2) 0.81877(18) 0.86578(13) 0.0189(6) Uani 1 1 d . . . . .
H15 H 0.2949 0.8246 0.8254 0.023 Uiso 1 1 calc R U . . .
C16 C 0.2607(2) 0.74553(18) 0.89198(12) 0.0161(6) Uani 1 1 d . . . . .
C17 C 0.2782(3) 0.97173(19) 0.90808(15) 0.0284(8) Uani 1 1 d . . . . .
H17 H 0.2175 0.9962 0.9270 0.043 Uiso 1 1 calc R U . . .
H17A H 0.2789 0.9842 0.8662 0.043 Uiso 1 1 calc R U . . .
H17B H 0.3457 0.9943 0.9296 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2721(3) 0.66175(18) 0.86298(13) 0.0202(6) Uani 1 1 d . . . . .
H18 H 0.3312 0.6375 0.8837 0.030 Uiso 1 1 calc R U . . .
H18A H 0.2876 0.6648 0.8208 0.030 Uiso 1 1 calc R U . . .
H18B H 0.2050 0.6277 0.8654 0.030 Uiso 1 1 calc R U . . .
N10 N -0.17310(19) 0.59358(14) 0.89027(10) 0.0127(5) Uani 1 1 d . . . . .
C19 C -0.2458(2) 0.57368(17) 0.93001(12) 0.0157(6) Uani 1 1 d . . . . .
H19 H -0.2506 0.5197 0.9421 0.019 Uiso 1 1 calc R U . . .
C20 C -0.3133(2) 0.62942(18) 0.95355(13) 0.0182(6) Uani 1 1 d . . . . .
H20 H -0.3654 0.6129 0.9804 0.022 Uiso 1 1 calc R U . . .
C21 C -0.3060(2) 0.70986(17) 0.93839(12) 0.0148(6) Uani 1 1 d . . . . .
C22 C -0.2317(2) 0.72843(17) 0.89611(12) 0.0153(6) Uani 1 1 d . . . . .
H22 H -0.2252 0.7820 0.8834 0.018 Uiso 1 1 calc R U . . .
C23 C -0.1676(2) 0.66985(17) 0.87263(12) 0.0142(6) Uani 1 1 d . . . . .
C24 C -0.3770(2) 0.77347(18) 0.96629(13) 0.0200(6) Uani 1 1 d . U . . .
C25A C -0.4894(4) 0.7531(3) 0.9402(2) 0.0386(13) Uani 0.781(7) 1 d . U P A 3
H25 H -0.5362 0.7940 0.9567 0.058 Uiso 0.781(7) 1 calc R U P A 3
H25A H -0.5154 0.6987 0.9504 0.058 Uiso 0.781(7) 1 calc R U P A 3
H25B H -0.4904 0.7533 0.8964 0.058 Uiso 0.781(7) 1 calc R U P A 3
C26A C -0.3766(5) 0.7694(3) 1.0355(2) 0.0332(12) Uani 0.781(7) 1 d . U P A 3
H26 H -0.4241 0.8091 1.0529 0.050 Uiso 0.781(7) 1 calc R U P A 3
H26A H -0.3033 0.7825 1.0532 0.050 Uiso 0.781(7) 1 calc R U P A 3
H26B H -0.4023 0.7142 1.0440 0.050 Uiso 0.781(7) 1 calc R U P A 3
C27A C -0.3372(5) 0.8599(3) 0.9558(3) 0.0354(12) Uani 0.781(7) 1 d . U P A 3
H27 H -0.3450 0.8667 0.9129 0.053 Uiso 0.781(7) 1 calc R U P A 3
H27A H -0.2613 0.8699 0.9697 0.053 Uiso 0.781(7) 1 calc R U P A 3
H27B H -0.3796 0.8990 0.9782 0.053 Uiso 0.781(7) 1 calc R U P A 3
C25B C -0.4639(13) 0.7911(10) 0.9126(7) 0.027(3) Uani 0.219(7) 1 d . U P A 4
H116 H -0.4981 0.7390 0.8936 0.041 Uiso 0.219(7) 1 calc R U P A 4
H117 H -0.4266 0.8204 0.8826 0.041 Uiso 0.219(7) 1 calc R U P A 4
H118 H -0.5189 0.8246 0.9296 0.041 Uiso 0.219(7) 1 calc R U P A 4
C26B C -0.4402(16) 0.7467(10) 1.0150(8) 0.030(3) Uani 0.219(7) 1 d . U P A 4
H119 H -0.3965 0.7147 1.0403 0.044 Uiso 0.219(7) 1 calc R U P A 4
H120 H -0.5042 0.7127 0.9981 0.044 Uiso 0.219(7) 1 calc R U P A 4
H121 H -0.4621 0.7947 1.0393 0.044 Uiso 0.219(7) 1 calc R U P A 4
C27B C -0.3105(14) 0.8527(11) 0.9825(8) 0.025(3) Uani 0.219(7) 1 d . U P A 4
H122 H -0.3560 0.8940 0.9996 0.037 Uiso 0.219(7) 1 calc R U P A 4
H123 H -0.2792 0.8713 0.9464 0.037 Uiso 0.219(7) 1 calc R U P A 4
H124 H -0.2527 0.8445 1.0121 0.037 Uiso 0.219(7) 1 calc R U P A 4
N11 N -0.02682(19) 0.61845(14) 0.81633(10) 0.0141(5) Uani 1 1 d . . . . .
C28 C 0.0490(2) 0.62366(18) 0.77666(12) 0.0168(6) Uani 1 1 d . . . . .
H28 H 0.0913 0.5785 0.7688 0.020 Uiso 1 1 calc R U . . .
C29 C 0.0680(2) 0.69268(19) 0.74652(13) 0.0199(6) Uani 1 1 d . . . . .
H29 H 0.1240 0.6948 0.7194 0.024 Uiso 1 1 calc R U . . .
C30 C 0.0056(2) 0.75874(18) 0.75580(12) 0.0178(6) Uani 1 1 d . . . . .
C31 C -0.0738(2) 0.75204(18) 0.79748(12) 0.0172(6) Uani 1 1 d . . . . .
H31 H -0.1189 0.7956 0.8051 0.021 Uiso 1 1 calc R U . . .
C32 C -0.0873(2) 0.68269(17) 0.82761(12) 0.0138(6) Uani 1 1 d . . . . .
C33 C 0.0200(3) 0.83575(19) 0.72229(13) 0.0208(7) Uani 1 1 d . . . . .
C34 C -0.0812(3) 0.8399(3) 0.68158(18) 0.0414(10) Uani 1 1 d . . . . .
H34 H -0.0734 0.8884 0.6594 0.062 Uiso 1 1 calc R U . . .
H34A H -0.1439 0.8433 0.7061 0.062 Uiso 1 1 calc R U . . .
H34B H -0.0913 0.7906 0.6531 0.062 Uiso 1 1 calc R U . . .
C35 C 0.0354(3) 0.9113(2) 0.76790(16) 0.0349(9) Uani 1 1 d . . . . .
H35 H 0.0961 0.9055 0.7963 0.052 Uiso 1 1 calc R U . . .
H35A H -0.0301 0.9168 0.7898 0.052 Uiso 1 1 calc R U . . .
H35B H 0.0503 0.9602 0.7469 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1168(3) 0.8331(2) 0.68357(17) 0.0348(9) Uani 1 1 d . . . . .
H36 H 0.1076 0.7846 0.6544 0.052 Uiso 1 1 calc R U . . .
H36A H 0.1823 0.8307 0.7092 0.052 Uiso 1 1 calc R U . . .
H36B H 0.1230 0.8825 0.6622 0.052 Uiso 1 1 calc R U . . .
N12 N -0.14453(19) 0.47252(14) 0.79390(10) 0.0143(5) Uani 1 1 d . . . . .
C37 C -0.2449(2) 0.48617(18) 0.77582(12) 0.0181(6) Uani 1 1 d . . . . .
H37 H -0.2807 0.5271 0.7980 0.022 Uiso 1 1 calc R U . . .
C38 C -0.2978(3) 0.4429(2) 0.72633(13) 0.0238(7) Uani 1 1 d . . . . .
H38 H -0.3688 0.4548 0.7146 0.029 Uiso 1 1 calc R U . . .
C39 C -0.2486(3) 0.3819(2) 0.69325(13) 0.0243(7) Uani 1 1 d . . . . .
C40 C -0.1440(3) 0.3683(2) 0.71255(13) 0.0239(7) Uani 1 1 d . . . . .
H40 H -0.1074 0.3270 0.6914 0.029 Uiso 1 1 calc R U . . .
C41 C -0.0932(2) 0.41422(18) 0.76197(12) 0.0173(6) Uani 1 1 d . . . . .
C42 C -0.3056(3) 0.3337(3) 0.63782(17) 0.0458(9) Uani 1 1 d . U . . .
C43 C -0.3034(4) 0.3938(3) 0.58630(19) 0.0639(12) Uani 1 1 d . U . . .
H43 H -0.3427 0.3666 0.5500 0.096 Uiso 1 1 calc R U . . .
H43A H -0.2287 0.4081 0.5774 0.096 Uiso 1 1 calc R U . . .
H43B H -0.3375 0.4437 0.5996 0.096 Uiso 1 1 calc R U . . .
C44 C -0.4194(4) 0.3110(4) 0.6483(2) 0.0731(15) Uani 1 1 d . U . . .
H44 H -0.4549 0.2817 0.6116 0.110 Uiso 1 1 calc R U . . .
H44A H -0.4559 0.3606 0.6591 0.110 Uiso 1 1 calc R U . . .
H44B H -0.4230 0.2755 0.6811 0.110 Uiso 1 1 calc R U . . .
C45 C -0.2471(4) 0.2622(3) 0.6144(2) 0.0589(12) Uani 1 1 d . U . . .
H45 H -0.2409 0.2242 0.6454 0.088 Uiso 1 1 calc R U . . .
H45A H -0.1751 0.2815 0.6038 0.088 Uiso 1 1 calc R U . . .
H45B H -0.2870 0.2340 0.5787 0.088 Uiso 1 1 calc R U . . .
N13 N 0.05038(19) 0.46202(14) 0.83231(10) 0.0148(5) Uani 1 1 d . . . . .
C46 C 0.0178(2) 0.40699(18) 0.78518(13) 0.0176(6) Uani 1 1 d . . . . .
C47 C 0.0856(3) 0.35020(18) 0.76182(13) 0.0209(6) Uani 1 1 d . . . . .
H47 H 0.0603 0.3113 0.7293 0.025 Uiso 1 1 calc R U . . .
C48 C 0.1906(2) 0.35007(18) 0.78595(13) 0.0195(6) Uani 1 1 d . . . . .
C49 C 0.2230(2) 0.40783(18) 0.83399(13) 0.0184(6) Uani 1 1 d . . . . .
H49 H 0.2945 0.4107 0.8512 0.022 Uiso 1 1 calc R U . . .
C50 C 0.1507(2) 0.46108(17) 0.85668(12) 0.0154(6) Uani 1 1 d . . . . .
H50 H 0.1729 0.4983 0.8908 0.019 Uiso 1 1 calc R U . . .
C51 C 0.2646(3) 0.2856(2) 0.76273(15) 0.0275(7) Uani 1 1 d . U . . .
C52 C 0.2474(3) 0.2643(3) 0.69535(16) 0.0428(9) Uani 1 1 d . U . . .
H52 H 0.2646 0.3132 0.6748 0.064 Uiso 1 1 calc R U . . .
H52A H 0.1722 0.2443 0.6854 0.064 Uiso 1 1 calc R U . . .
H52B H 0.2945 0.2216 0.6824 0.064 Uiso 1 1 calc R U . . .
C53 C 0.2347(4) 0.2083(2) 0.79404(19) 0.0507(10) Uani 1 1 d . U . . .
H53 H 0.2846 0.1667 0.7835 0.076 Uiso 1 1 calc R U . . .
H53A H 0.1611 0.1870 0.7809 0.076 Uiso 1 1 calc R U . . .
H53B H 0.2392 0.2222 0.8376 0.076 Uiso 1 1 calc R U . . .
C54 C 0.3816(3) 0.3132(3) 0.7793(2) 0.0542(11) Uani 1 1 d . U . . .
H54 H 0.4003 0.3647 0.7622 0.081 Uiso 1 1 calc R U . . .
H54A H 0.4272 0.2712 0.7634 0.081 Uiso 1 1 calc R U . . .
H54B H 0.3930 0.3215 0.8231 0.081 Uiso 1 1 calc R U . . .
Fe2 Fe 1.59072(3) 0.19809(3) 0.40261(2) 0.01778(10) Uani 1 1 d . . . . .
C55 C 1.5331(3) 0.2973(2) 0.43221(14) 0.0268(7) Uani 1 1 d . . . . .
N14 N 1.4990(3) 0.3579(2) 0.45031(15) 0.0428(8) Uani 1 1 d . . . . .
C56 C 1.4506(3) 0.1660(2) 0.36428(14) 0.0252(7) Uani 1 1 d . . . . .
N15 N 1.3680(2) 0.14725(19) 0.33919(13) 0.0339(7) Uani 1 1 d . . . . .
C57 C 1.6204(3) 0.2506(2) 0.33098(13) 0.0216(7) Uani 1 1 d . . . . .
N16 N 1.6362(2) 0.28430(18) 0.28918(12) 0.0311(7) Uani 1 1 d . . . . .
N17 N 1.5571(2) 0.14591(16) 0.47681(11) 0.0225(6) Uani 1 1 d . . . . .
N18 N 1.6348(2) 0.10170(15) 0.50080(11) 0.0227(6) Uani 1 1 d . . . . .
C58 C 1.6003(3) 0.0717(2) 0.55128(14) 0.0306(8) Uani 1 1 d . . . . .
C59 C 1.4992(3) 0.0966(2) 0.55969(14) 0.0364(9) Uani 1 1 d . . . . .
H59 H 1.4550 0.0843 0.5915 0.044 Uiso 1 1 calc R U . . .
C60 C 1.4736(3) 0.1431(2) 0.51296(14) 0.0306(8) Uani 1 1 d . . . . .
C61 C 1.3733(3) 0.1858(3) 0.50300(18) 0.0451(10) Uani 1 1 d . . . . .
H61 H 1.3860 0.2435 0.5187 0.068 Uiso 1 1 calc R U . . .
H61A H 1.3149 0.1598 0.5239 0.068 Uiso 1 1 calc R U . . .
H61B H 1.3534 0.1820 0.4599 0.068 Uiso 1 1 calc R U . . .
C62 C 1.6675(4) 0.0246(2) 0.58972(16) 0.0495(12) Uani 1 1 d . . . . .
H62 H 1.6846 -0.0260 0.5667 0.074 Uiso 1 1 calc R U . . .
H62A H 1.6281 0.0109 0.6247 0.074 Uiso 1 1 calc R U . . .
H62B H 1.7343 0.0575 0.6033 0.074 Uiso 1 1 calc R U . . .
N19 N 1.6461(2) 0.09218(16) 0.36939(10) 0.0197(5) Uani 1 1 d . . . . .
N20 N 1.7171(2) 0.05591(15) 0.40584(11) 0.0203(5) Uani 1 1 d . . . . .
C63 C 1.7535(3) -0.01001(19) 0.37523(15) 0.0259(7) Uani 1 1 d . . . . .
C64 C 1.7044(3) -0.0178(2) 0.31896(15) 0.0306(8) Uani 1 1 d . . . . .
H64 H 1.7138 -0.0592 0.2876 0.037 Uiso 1 1 calc R U . . .
C65 C 1.6381(3) 0.0461(2) 0.31622(14) 0.0263(7) Uani 1 1 d . . . . .
C66 C 1.5684(3) 0.0635(2) 0.26323(14) 0.0354(9) Uani 1 1 d . . . . .
H66 H 1.4936 0.0448 0.2688 0.053 Uiso 1 1 calc R U . . .
H66A H 1.5925 0.0347 0.2267 0.053 Uiso 1 1 calc R U . . .
H66B H 1.5735 0.1226 0.2596 0.053 Uiso 1 1 calc R U . . .
C67 C 1.8381(3) -0.0582(2) 0.40158(18) 0.0386(9) Uani 1 1 d . . . . .
H67 H 1.9013 -0.0214 0.4156 0.058 Uiso 1 1 calc R U . . .
H67A H 1.8584 -0.0999 0.3709 0.058 Uiso 1 1 calc R U . . .
H67B H 1.8098 -0.0850 0.4354 0.058 Uiso 1 1 calc R U . . .
N21 N 1.7372(2) 0.23623(15) 0.43950(10) 0.0177(5) Uani 1 1 d . . . . .
N22 N 1.7948(2) 0.18063(15) 0.46712(11) 0.0194(5) Uani 1 1 d . . . . .
C68 C 1.8929(3) 0.2155(2) 0.48708(14) 0.0235(7) Uani 1 1 d . . . . .
C69 C 1.8989(3) 0.2954(2) 0.47251(14) 0.0251(7) Uani 1 1 d . . . . .
H69 H 1.9584 0.3349 0.4808 0.030 Uiso 1 1 calc R U . . .
C70 C 1.8010(3) 0.30665(19) 0.44344(13) 0.0210(6) Uani 1 1 d . . . . .
C71 C 1.7695(3) 0.3843(2) 0.42011(16) 0.0289(8) Uani 1 1 d . . . . .
H71 H 1.7400 0.3726 0.3786 0.043 Uiso 1 1 calc R U . . .
H71A H 1.8328 0.4234 0.4214 0.043 Uiso 1 1 calc R U . . .
H71B H 1.7149 0.4077 0.4450 0.043 Uiso 1 1 calc R U . . .
C72 C 1.9746(3) 0.1714(2) 0.51949(17) 0.0372(9) Uani 1 1 d . . . . .
H72 H 1.9459 0.1547 0.5568 0.056 Uiso 1 1 calc R U . . .
H72A H 2.0401 0.2078 0.5290 0.056 Uiso 1 1 calc R U . . .
H72B H 1.9914 0.1228 0.4940 0.056 Uiso 1 1 calc R U . . .
B2 B 1.7415(3) 0.0945(2) 0.47030(15) 0.0227(8) Uani 1 1 d . . . . .
H2 H 1.7900 0.0608 0.4929 0.027 Uiso 1 1 calc R U . . .
O1 O -0.0229(2) 0.17240(17) 0.69206(12) 0.0476(7) Uani 1 1 d . . . . .
C73 C -0.1354(3) 0.1809(2) 0.79729(16) 0.0407(9) Uani 1 1 d . . . . .
H73 H -0.0680 0.2143 0.7944 0.061 Uiso 1 1 calc R U . . .
H73A H -0.1363 0.1598 0.8368 0.061 Uiso 1 1 calc R U . . .
H73B H -0.1963 0.2145 0.7921 0.061 Uiso 1 1 calc R U . . .
O2B O 0.9551(5) 0.5562(4) 0.6181(3) 0.0561(17) Uani 0.514(3) 1 d . . P B 2
C74B C 0.8795(13) 0.5834(8) 0.6468(6) 0.026(3) Uani 0.514(3) 1 d . . P B 2
H106 H 0.8809 0.5746 0.6881 0.031 Uiso 0.514(3) 1 calc R U P B 2
C76B C 0.710(2) 0.6461(18) 0.6624(12) 0.082(9) Uani 0.514(3) 1 d . . P B 2
H107 H 0.6962 0.7033 0.6580 0.123 Uiso 0.514(3) 1 calc R U P B 2
H108 H 0.7280 0.6398 0.7046 0.123 Uiso 0.514(3) 1 calc R U P B 2
H109 H 0.6446 0.6107 0.6488 0.123 Uiso 0.514(3) 1 calc R U P B 2
C75 C 0.7841(4) 0.6351(5) 0.5631(2) 0.107(3) Uani 1 1 d . . . . .
H75 H 0.8400 0.6080 0.5414 0.160 Uiso 1 1 calc R U . . .
H75A H 0.7909 0.6938 0.5582 0.160 Uiso 1 1 calc R U . . .
H75B H 0.7131 0.6115 0.5469 0.160 Uiso 1 1 calc R U . . .
O2A O 0.7286(6) 0.6415(5) 0.7200(3) 0.0592(19) Uani 0.486(3) 1 d . . P B 1
C76A C 0.7267(14) 0.6527(12) 0.6698(8) 0.026(3) Uani 0.486(3) 1 d . . P B 1
H110 H 0.6722 0.6851 0.6561 0.031 Uiso 0.486(3) 1 calc R U P B 1
C74A C 0.886(2) 0.5783(17) 0.6413(12) 0.094(9) Uani 0.486(3) 1 d . . P B 1
H111 H 0.8865 0.5684 0.6838 0.141 Uiso 0.486(3) 1 calc R U P B 1
H112 H 0.9530 0.6097 0.6338 0.141 Uiso 0.486(3) 1 calc R U P B 1
H113 H 0.8806 0.5258 0.6163 0.141 Uiso 0.486(3) 1 calc R U P B 1
C77 C -0.0856(3) 0.1155(2) 0.70267(16) 0.0346(8) Uani 1 1 d . . . . .
H77 H -0.0935 0.0689 0.6739 0.042 Uiso 1 1 calc R U . . .
N23 N -0.1438(2) 0.11256(17) 0.75058(12) 0.0279(6) Uani 1 1 d . . . . .
C78 C -0.2201(3) 0.0433(2) 0.75702(19) 0.0437(10) Uani 1 1 d . . . . .
H78 H -0.2180 0.0024 0.7224 0.066 Uiso 1 1 calc R U . . .
H78A H -0.2927 0.0620 0.7590 0.066 Uiso 1 1 calc R U . . .
H78B H -0.2010 0.0188 0.7940 0.066 Uiso 1 1 calc R U . . .
N24 N 0.7967(3) 0.6233(3) 0.62676(16) 0.0520(10) Uani 1 1 d . . . . .
O3 O 0.4650(2) 0.46302(15) 0.91911(10) 0.0287(5) Uani 1 1 d D . . . .
H79 H 0.515(2) 0.450(2) 0.9413(14) 0.043 Uiso 1 1 d D U . . .
H3 H 0.436(3) 0.496(2) 0.9434(14) 0.043 Uiso 1 1 d D U . . .
O4 O 0.5057(3) 0.53168(19) 0.81095(13) 0.0539(8) Uani 1 1 d D . . . .
H4 H 0.496(4) 0.520(3) 0.8456(12) 0.081 Uiso 1 1 d D U . . .
H89 H 0.526(4) 0.5791(15) 0.809(2) 0.081 Uiso 1 1 d D U . . .
O5 O 0.5681(3) 0.6937(2) 0.78579(13) 0.0518(8) Uani 1 1 d D . . . .
H81 H 0.607(3) 0.677(3) 0.7593(17) 0.078 Uiso 1 1 d D U . . .
H84 H 0.511(2) 0.701(3) 0.7662(19) 0.078 Uiso 1 1 d D U . . .
O6 O 0.6954(2) 0.84933(17) 0.79064(12) 0.0379(6) Uani 1 1 d D . . . .
H6 H 0.687(4) 0.854(3) 0.7541(9) 0.057 Uiso 1 1 d D U . . .
H85 H 0.661(3) 0.8036(17) 0.7918(18) 0.057 Uiso 1 1 d D U . . .
O7B O 1.2726(6) 0.4335(4) 0.6233(3) 0.0639(19) Uani 0.514(3) 1 d D . P B 2
H105 H 1.328(5) 0.450(7) 0.606(4) 0.096 Uiso 0.5142 1 d D U P B 2
H102 H 1.298(7) 0.440(7) 0.6598(15) 0.096 Uiso 0.5142 1 d D U P B 2
O7A O 0.8558(6) 0.6210(5) 0.4238(3) 0.0600(18) Uani 0.514(3) 1 d D . P B 2
H88 H 0.869(8) 0.601(7) 0.457(3) 0.090 Uiso 0.5142 1 d D U P B 2
H83 H 0.788(2) 0.624(7) 0.427(5) 0.090 Uiso 0.5142 1 d D U P B 2
O8A O 0.9830(6) 0.5148(4) 0.4920(4) 0.0478(18) Uani 0.486(3) 1 d D . P B 1
H80 H 1.014(8) 0.499(6) 0.461(3) 0.072 Uiso 0.4858 1 d D U P B 1
H82 H 0.964(8) 0.561(3) 0.489(4) 0.072 Uiso 0.4858 1 d D U P B 1
O9A O 1.0588(8) 0.4258(6) 0.5876(4) 0.091(3) Uani 0.486(3) 1 d D . P B 1
H103 H 1.045(13) 0.381(5) 0.603(6) 0.136 Uiso 0.4858 1 d D U P B 1
H104 H 1.097(12) 0.452(7) 0.617(4) 0.136 Uiso 0.4858 1 d D U P B 1
O9B O 1.1228(5) 0.4824(4) 0.6777(2) 0.0447(15) Uani 0.514(3) 1 d D . P B 2
H87 H 1.118(7) 0.440(4) 0.652(3) 0.067 Uiso 0.5142 1 d D U P B 2
H86 H 1.070(5) 0.508(4) 0.665(4) 0.067 Uiso 0.5142 1 d D U P B 2
O11 O 1.3182(3) 0.54291(19) 0.72876(13) 0.0528(8) Uani 1 1 d D . . . .
H101 H 1.372(3) 0.523(3) 0.713(2) 0.079 Uiso 1 1 d D U . . .
H94 H 1.256(2) 0.528(3) 0.713(2) 0.079 Uiso 1 1 d D U . . .
O12A O 1.4747(5) 0.5064(4) 0.6413(3) 0.0462(16) Uani 0.486(3) 1 d D . P B 1
H97 H 1.477(8) 0.551(3) 0.625(4) 0.069 Uiso 0.4858 1 d D U P B 1
H95 H 1.448(8) 0.516(5) 0.675(2) 0.069 Uiso 0.4858 1 d D U P B 1
O14B O 1.4281(7) 0.4730(4) 0.5445(4) 0.083(3) Uani 0.514(3) 1 d D . P B 2
H14 H 1.469(8) 0.515(4) 0.543(6) 0.124 Uiso 0.5142 1 d D U P B 2
H100 H 1.450(9) 0.437(5) 0.520(5) 0.124 Uiso 0.5142 1 d D U P B 2
O15A O 1.3647(6) 0.3878(5) 0.5588(3) 0.068(2) Uani 0.486(3) 1 d D . P B 1
H114 H 1.302(4) 0.404(7) 0.558(6) 0.102 Uiso 0.4858 1 d D U P B 1
H115 H 1.403(7) 0.427(5) 0.579(6) 0.102 Uiso 0.4858 1 d D U P B 1
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'
Co Co 0.3494 0.9721 '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'
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
C1 Fe1 C2 83.76(12) . 2_567 ?
C1 Fe1 C3 90.45(12) . . ?
C1 Fe1 N4 94.50(11) . . ?
C1 Fe1 N6 179.55(11) . . ?
C1 Fe1 N8 91.27(10) . . ?
C2 Fe1 C3 85.38(11) 2_567 . ?
C2 Fe1 N4 95.28(10) 2_567 . ?
C2 Fe1 N6 96.68(11) 2_567 . ?
C2 Fe1 N8 173.86(10) 2_567 . ?
C3 Fe1 N4 175.05(11) . . ?
C3 Fe1 N6 89.66(11) . . ?
C3 Fe1 N8 91.08(10) . . ?
N6 Fe1 N4 85.39(9) . . ?
N6 Fe1 N8 88.30(10) . . ?
N8 Fe1 N4 88.67(9) . . ?
N1 C1 Fe1 174.7(2) . . ?
C1 N1 Co1 168.6(2) . . ?
N1 Co1 N2 95.02(10) . . ?
N1 Co1 N10 87.25(10) . . ?
N1 Co1 N11 87.47(10) . . ?
N1 Co1 N12 175.64(10) . . ?
N1 Co1 N13 93.88(10) . . ?
N2 Co1 N10 94.17(10) . . ?
N2 Co1 N11 176.20(10) . . ?
N2 Co1 N12 88.32(10) . . ?
N2 Co1 N13 87.07(10) . . ?
N10 Co1 N11 83.06(10) . . ?
N12 Co1 N10 95.32(10) . . ?
N12 Co1 N11 89.33(10) . . ?
N13 Co1 N10 178.24(9) . . ?
N13 Co1 N11 95.64(10) . . ?
N13 Co1 N12 83.47(10) . . ?
C2 N2 Co1 177.9(2) . . ?
N2 C2 Fe1 168.7(2) . 2_567 ?
N3 C3 Fe1 176.0(2) . . ?
N5 N4 Fe1 118.18(17) . . ?
C6 N4 Fe1 134.89(19) . . ?
C6 N4 N5 106.4(2) . . ?
N4 N5 B1 118.9(2) . . ?
C4 N5 N4 110.0(2) . . ?
C4 N5 B1 131.0(2) . . ?
N5 C4 C5 107.5(3) . . ?
N5 C4 C7 122.0(3) . . ?
C5 C4 C7 130.5(3) . . ?
C4 C5 H5 126.9 . . ?
C4 C5 C6 106.3(3) . . ?
C6 C5 H5 126.9 . . ?
N4 C6 C5 109.9(3) . . ?
N4 C6 C8 122.1(3) . . ?
C5 C6 C8 127.9(3) . . ?
C4 C7 H7 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7 C7 H7A 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N5 B1 H1 110.7 . . ?
N5 B1 N7 107.1(2) . . ?
N7 B1 H1 110.7 . . ?
N9 B1 N5 108.3(2) . . ?
N9 B1 H1 110.7 . . ?
N9 B1 N7 109.2(2) . . ?
C6 C8 H8 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8 C8 H8A 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N7 N6 Fe1 118.04(17) . . ?
C11 N6 Fe1 135.3(2) . . ?
C11 N6 N7 106.5(2) . . ?
N6 N7 B1 118.9(2) . . ?
C9 N7 B1 130.4(3) . . ?
C9 N7 N6 110.0(2) . . ?
N7 C9 C10 107.5(3) . . ?
N7 C9 C12 122.5(3) . . ?
C10 C9 C12 130.0(3) . . ?
C9 C10 H10 126.8 . . ?
C9 C10 C11 106.5(3) . . ?
C11 C10 H10 126.8 . . ?
N6 C11 C10 109.5(3) . . ?
N6 C11 C13 123.0(3) . . ?
C10 C11 C13 127.4(3) . . ?
C9 C12 H12 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12 C12 H12A 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C13 H13 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13 C13 H13A 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N9 N8 Fe1 118.90(17) . . ?
C16 N8 Fe1 134.41(19) . . ?
C16 N8 N9 106.2(2) . . ?
N8 N9 B1 118.2(2) . . ?
C14 N9 B1 130.8(2) . . ?
C14 N9 N8 110.9(2) . . ?
N9 C14 C15 106.7(3) . . ?
N9 C14 C17 123.4(3) . . ?
C15 C14 C17 129.9(3) . . ?
C14 C15 H15 126.8 . . ?
C14 C15 C16 106.4(3) . . ?
C16 C15 H15 126.8 . . ?
N8 C16 C15 109.8(3) . . ?
N8 C16 C18 123.9(2) . . ?
C15 C16 C18 126.3(3) . . ?
C14 C17 H17 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17 C17 H17A 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C18 H18 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18 C18 H18A 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 N10 Co1 125.98(19) . . ?
C19 N10 C23 118.9(2) . . ?
C23 N10 Co1 114.65(18) . . ?
N10 C19 H19 119.1 . . ?
N10 C19 C20 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 116.4(3) . . ?
C20 C21 C24 121.3(2) . . ?
C22 C21 C24 122.3(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
N10 C23 C22 121.4(2) . . ?
N10 C23 C32 113.4(2) . . ?
C22 C23 C32 125.2(3) . . ?
C21 C24 C26A 109.9(3) . . ?
C21 C24 C25B 106.1(5) . . ?
C25A C24 C21 108.0(3) . . ?
C25A C24 C26A 108.6(3) . . ?
C25A C24 C27A 111.0(4) . . ?
C27A C24 C21 112.0(3) . . ?
C27A C24 C26A 107.2(3) . . ?
C26B C24 C21 115.0(7) . . ?
C26B C24 C25B 106.2(10) . . ?
C26B C24 C27B 113.7(10) . . ?
C27B C24 C21 109.2(7) . . ?
C27B C24 C25B 105.8(9) . . ?
C24 C25A H25 109.5 . . ?
C24 C25A H25A 109.5 . . ?
C24 C25A H25B 109.5 . . ?
H25 C25A H25A 109.5 . . ?
H25 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24 C26A H26 109.5 . . ?
C24 C26A H26A 109.5 . . ?
C24 C26A H26B 109.5 . . ?
H26 C26A H26A 109.5 . . ?
H26 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24 C27A H27 109.5 . . ?
C24 C27A H27A 109.5 . . ?
C24 C27A H27B 109.5 . . ?
H27 C27A H27A 109.5 . . ?
H27 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C24 C25B H116 109.5 . . ?
C24 C25B H117 109.5 . . ?
C24 C25B H118 109.5 . . ?
H116 C25B H117 109.5 . . ?
H116 C25B H118 109.5 . . ?
H117 C25B H118 109.5 . . ?
C24 C26B H119 109.5 . . ?
C24 C26B H120 109.5 . . ?
C24 C26B H121 109.5 . . ?
H119 C26B H120 109.5 . . ?
H119 C26B H121 109.5 . . ?
H120 C26B H121 109.5 . . ?
C24 C27B H122 109.5 . . ?
C24 C27B H123 109.5 . . ?
C24 C27B H124 109.5 . . ?
H122 C27B H123 109.5 . . ?
H122 C27B H124 109.5 . . ?
H123 C27B H124 109.5 . . ?
C28 N11 Co1 126.71(19) . . ?
C28 N11 C32 119.0(2) . . ?
C32 N11 Co1 114.26(18) . . ?
N11 C28 H28 118.9 . . ?
N11 C28 C29 122.2(3) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 116.7(3) . . ?
C29 C30 C33 122.9(3) . . ?
C31 C30 C33 120.4(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
N11 C32 C23 113.9(2) . . ?
N11 C32 C31 121.1(2) . . ?
C31 C32 C23 124.9(3) . . ?
C34 C33 C30 108.2(3) . . ?
C35 C33 C30 109.2(2) . . ?
C35 C33 C34 110.2(3) . . ?
C36 C33 C30 111.5(3) . . ?
C36 C33 C34 108.7(3) . . ?
C36 C33 C35 109.1(3) . . ?
C33 C34 H34 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34 C34 H34A 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C35 H35 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35 C35 H35A 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C36 H36 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36 C36 H36A 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 N12 Co1 126.90(19) . . ?
C37 N12 C41 118.9(2) . . ?
C41 N12 Co1 114.2(2) . . ?
N12 C37 H37 118.9 . . ?
N12 C37 C38 122.1(3) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 116.7(3) . . ?
C38 C39 C42 121.4(3) . . ?
C40 C39 C42 121.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
N12 C41 C40 121.0(3) . . ?
N12 C41 C46 113.7(3) . . ?
C40 C41 C46 125.4(3) . . ?
C39 C42 C43 106.1(3) . . ?
C44 C42 C39 111.1(3) . . ?
C44 C42 C43 107.9(4) . . ?
C44 C42 C45 112.9(4) . . ?
C45 C42 C39 113.2(3) . . ?
C45 C42 C43 105.2(4) . . ?
C42 C43 H43 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43 C43 H43A 109.5 . . ?
H43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C44 H44 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44 C44 H44A 109.5 . . ?
H44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C45 H45 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45 C45 H45A 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 N13 Co1 114.43(19) . . ?
C50 N13 Co1 126.61(19) . . ?
C50 N13 C46 118.6(2) . . ?
N13 C46 C41 113.8(2) . . ?
N13 C46 C47 121.4(3) . . ?
C47 C46 C41 124.8(3) . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(3) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C51 121.0(3) . . ?
C49 C48 C47 117.3(3) . . ?
C49 C48 C51 121.6(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(3) . . ?
C50 C49 H49 120.1 . . ?
N13 C50 C49 122.5(3) . . ?
N13 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C48 C51 C53 106.3(3) . . ?
C52 C51 C48 111.9(3) . . ?
C52 C51 C53 108.4(3) . . ?
C54 C51 C48 111.2(3) . . ?
C54 C51 C52 110.3(3) . . ?
C54 C51 C53 108.6(3) . . ?
C51 C52 H52 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52 C52 H52A 109.5 . . ?
H52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C53 H53 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53 C53 H53A 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C54 H54 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54 C54 H54A 109.5 . . ?
H54 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 Fe2 C56 86.90(14) . . ?
C55 Fe2 C57 86.88(14) . . ?
C55 Fe2 N17 91.76(12) . . ?
C55 Fe2 N19 177.74(13) . . ?
C55 Fe2 N21 91.85(12) . . ?
C56 Fe2 C57 85.94(13) . . ?
C56 Fe2 N17 93.36(12) . . ?
C56 Fe2 N19 90.86(13) . . ?
C56 Fe2 N21 176.90(12) . . ?
C57 Fe2 N17 178.50(12) . . ?
C57 Fe2 N19 92.68(12) . . ?
C57 Fe2 N21 91.16(12) . . ?
N17 Fe2 N19 88.65(10) . . ?
N17 Fe2 N21 89.51(10) . . ?
N21 Fe2 N19 90.38(10) . . ?
N14 C55 Fe2 179.4(3) . . ?
N15 C56 Fe2 177.4(3) . . ?
N16 C57 Fe2 177.5(3) . . ?
N18 N17 Fe2 116.88(19) . . ?
C60 N17 Fe2 135.9(2) . . ?
C60 N17 N18 107.2(3) . . ?
N17 N18 B2 119.8(2) . . ?
C58 N18 N17 109.5(3) . . ?
C58 N18 B2 130.7(3) . . ?
N18 C58 C59 107.7(3) . . ?
N18 C58 C62 123.1(4) . . ?
C59 C58 C62 129.2(3) . . ?
C58 C59 H59 126.4 . . ?
C58 C59 C60 107.1(3) . . ?
C60 C59 H59 126.4 . . ?
N17 C60 C59 108.5(3) . . ?
N17 C60 C61 123.8(3) . . ?
C59 C60 C61 127.7(3) . . ?
C60 C61 H61 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61 C61 H61A 109.5 . . ?
H61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C62 H62 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62 C62 H62A 109.5 . . ?
H62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N20 N19 Fe2 117.50(18) . . ?
C65 N19 Fe2 136.2(2) . . ?
C65 N19 N20 106.1(3) . . ?
N19 N20 B2 118.2(2) . . ?
C63 N20 N19 110.0(2) . . ?
C63 N20 B2 131.8(3) . . ?
N20 C63 C64 107.5(3) . . ?
N20 C63 C67 122.2(3) . . ?
C64 C63 C67 130.2(3) . . ?
C63 C64 H64 126.4 . . ?
C63 C64 C65 107.1(3) . . ?
C65 C64 H64 126.4 . . ?
N19 C65 C64 109.3(3) . . ?
N19 C65 C66 124.0(3) . . ?
C64 C65 C66 126.7(3) . . ?
C65 C66 H66 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66 C66 H66A 109.5 . . ?
H66 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C67 H67 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67 C67 H67A 109.5 . . ?
H67 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N22 N21 Fe2 117.92(19) . . ?
C70 N21 Fe2 135.6(2) . . ?
C70 N21 N22 106.5(2) . . ?
N21 N22 B2 118.2(3) . . ?
C68 N22 N21 110.0(2) . . ?
C68 N22 B2 131.8(3) . . ?
N22 C68 C69 107.5(3) . . ?
N22 C68 C72 123.2(3) . . ?
C69 C68 C72 129.2(3) . . ?
C68 C69 H69 126.7 . . ?
C68 C69 C70 106.6(3) . . ?
C70 C69 H69 126.7 . . ?
N21 C70 C69 109.4(3) . . ?
N21 C70 C71 124.6(3) . . ?
C69 C70 C71 125.9(3) . . ?
C70 C71 H71 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71 C71 H71A 109.5 . . ?
H71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C72 H72 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
H72 C72 H72A 109.5 . . ?
H72 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N18 B2 H2 110.7 . . ?
N20 B2 N18 108.5(3) . . ?
N20 B2 H2 110.7 . . ?
N22 B2 N18 108.7(3) . . ?
N22 B2 N20 107.5(2) . . ?
N22 B2 H2 110.7 . . ?
H73 C73 H73A 109.5 . . ?
H73 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N23 C73 H73 109.5 . . ?
N23 C73 H73A 109.5 . . ?
N23 C73 H73B 109.5 . . ?
O2B C74B H106 115.7 . . ?
O2B C74B N24 128.5(11) . . ?
N24 C74B H106 115.7 . . ?
H107 C76B H108 109.5 . . ?
H107 C76B H109 109.5 . . ?
H108 C76B H109 109.5 . . ?
N24 C76B H107 109.5 . . ?
N24 C76B H108 109.5 . . ?
N24 C76B H109 109.5 . . ?
H75 C75 H75A 109.5 . . ?
H75 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N24 C75 H75 109.5 . . ?
N24 C75 H75A 109.5 . . ?
N24 C75 H75B 109.5 . . ?
O2A C76A H110 116.6 . . ?
O2A C76A N24 126.8(17) . . ?
N24 C76A H110 116.6 . . ?
H111 C74A H112 109.5 . . ?
H111 C74A H113 109.5 . . ?
H112 C74A H113 109.5 . . ?
N24 C74A H111 109.5 . . ?
N24 C74A H112 109.5 . . ?
N24 C74A H113 109.5 . . ?
O1 C77 H77 116.9 . . ?
O1 C77 N23 126.2(3) . . ?
N23 C77 H77 116.9 . . ?
C77 N23 C73 120.4(3) . . ?
C77 N23 C78 121.5(3) . . ?
C78 N23 C73 118.1(3) . . ?
N23 C78 H78 109.5 . . ?
N23 C78 H78A 109.5 . . ?
N23 C78 H78B 109.5 . . ?
H78 C78 H78A 109.5 . . ?
H78 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C74B N24 C76B 124.0(13) . . ?
C74B N24 C75 119.6(8) . . ?
C76B N24 C75 115.8(11) . . ?
C76A N24 C75 123.5(9) . . ?
C76A N24 C74A 123.0(14) . . ?
C74A N24 C75 113.5(11) . . ?
H79 O3 H3 100(3) . . ?
H4 O4 H89 113(4) . . ?
H81 O5 H84 103(4) . . ?
H6 O6 H85 99(3) . . ?
H105 O7B H102 100(5) . . ?
H88 O7A H83 98(4) . . ?
O8A O8A H80 86(7) 2_766 . ?
O8A O8A H82 150(8) 2_766 . ?
H80 O8A H82 109(5) . . ?
H103 O9A H104 100(5) . . ?
H87 O9B H86 101(4) . . ?
H101 O11 H94 118(4) . . ?
H97 O12A H95 107(5) . . ?
H14 O14B H100 107(5) . . ?
H114 O15A H115 104(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 C1 1.883(3) . ?
Fe1 C2 1.894(3) 2_567 ?
Fe1 C3 1.895(3) . ?
Fe1 N4 2.052(2) . ?
Fe1 N6 2.042(2) . ?
Fe1 N8 2.049(2) . ?
C1 N1 1.160(4) . ?
N1 Co1 1.898(2) . ?
Co1 N2 1.904(2) . ?
Co1 N10 1.932(2) . ?
Co1 N11 1.933(2) . ?
Co1 N12 1.926(2) . ?
Co1 N13 1.924(2) . ?
N2 C2 1.158(4) . ?
C2 Fe1 1.894(3) 2_567 ?
C3 N3 1.161(4) . ?
N4 N5 1.381(3) . ?
N4 C6 1.335(4) . ?
N5 C4 1.354(4) . ?
N5 B1 1.534(4) . ?
C4 C5 1.375(4) . ?
C4 C7 1.502(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(4) . ?
C6 C8 1.492(4) . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
B1 H1 1.0000 . ?
B1 N7 1.542(4) . ?
B1 N9 1.531(4) . ?
C8 H8 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
N6 N7 1.375(3) . ?
N6 C11 1.337(4) . ?
N7 C9 1.352(4) . ?
C9 C10 1.370(4) . ?
C9 C12 1.493(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 C13 1.491(4) . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
N8 N9 1.369(3) . ?
N8 C16 1.342(4) . ?
N9 C14 1.354(4) . ?
C14 C15 1.384(4) . ?
C14 C17 1.490(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(4) . ?
C16 C18 1.487(4) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
N10 C19 1.347(3) . ?
N10 C23 1.348(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(4) . ?
C21 C22 1.397(4) . ?
C21 C24 1.530(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(4) . ?
C23 C32 1.475(4) . ?
C24 C25A 1.496(6) . ?
C24 C26A 1.558(5) . ?
C24 C27A 1.515(6) . ?
C24 C25B 1.639(16) . ?
C24 C26B 1.460(15) . ?
C24 C27B 1.498(18) . ?
C25A H25 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C26A H26 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C27A H27 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C25B H116 0.9800 . ?
C25B H117 0.9800 . ?
C25B H118 0.9800 . ?
C26B H119 0.9800 . ?
C26B H120 0.9800 . ?
C26B H121 0.9800 . ?
C27B H122 0.9800 . ?
C27B H123 0.9800 . ?
C27B H124 0.9800 . ?
N11 C28 1.334(4) . ?
N11 C32 1.355(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 C31 1.401(4) . ?
C30 C33 1.535(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C33 C34 1.530(5) . ?
C33 C35 1.528(4) . ?
C33 C36 1.524(4) . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
N12 C37 1.339(4) . ?
N12 C41 1.359(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(4) . ?
C39 C40 1.396(4) . ?
C39 C42 1.524(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C41 C46 1.472(4) . ?
C42 C43 1.587(7) . ?
C42 C44 1.479(6) . ?
C42 C45 1.497(6) . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
N13 C46 1.351(4) . ?
N13 C50 1.342(4) . ?
C46 C47 1.390(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(4) . ?
C48 C49 1.391(4) . ?
C48 C51 1.528(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.518(5) . ?
C51 C53 1.539(5) . ?
C51 C54 1.515(5) . ?
C52 H52 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 H53 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
Fe2 C55 1.907(3) . ?
Fe2 C56 1.925(4) . ?
Fe2 C57 1.931(3) . ?
Fe2 N17 1.990(2) . ?
Fe2 N19 2.013(3) . ?
Fe2 N21 2.001(3) . ?
C55 N14 1.158(4) . ?
C56 N15 1.157(4) . ?
C57 N16 1.150(4) . ?
N17 N18 1.371(4) . ?
N17 C60 1.353(4) . ?
N18 C58 1.352(4) . ?
N18 B2 1.535(5) . ?
C58 C59 1.372(5) . ?
C58 C62 1.481(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(5) . ?
C60 C61 1.495(5) . ?
C61 H61 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 H62 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
N19 N20 1.379(3) . ?
N19 C65 1.346(4) . ?
N20 C63 1.348(4) . ?
N20 B2 1.529(4) . ?
C63 C64 1.365(5) . ?
C63 C67 1.495(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(5) . ?
C65 C66 1.499(5) . ?
C66 H66 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 H67 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
N21 N22 1.376(3) . ?
N21 C70 1.350(4) . ?
N22 C68 1.350(4) . ?
N22 B2 1.529(4) . ?
C68 C69 1.380(4) . ?
C68 C72 1.491(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.389(4) . ?
C70 C71 1.494(4) . ?
C71 H71 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 H72 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
B2 H2 1.0000 . ?
O1 C77 1.225(4) . ?
C73 H73 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 N23 1.456(4) . ?
O2B C74B 1.254(19) . ?
C74B H106 0.9500 . ?
C74B N24 1.344(15) . ?
C76B H107 0.9800 . ?
C76B H108 0.9800 . ?
C76B H109 0.9800 . ?
C76B N24 1.43(2) . ?
C75 H75 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 N24 1.459(6) . ?
O2A C76A 1.156(18) . ?
C76A H110 0.9500 . ?
C76A N24 1.410(17) . ?
C74A H111 0.9800 . ?
C74A H112 0.9800 . ?
C74A H113 0.9800 . ?
C74A N24 1.42(3) . ?
C77 H77 0.9500 . ?
C77 N23 1.328(4) . ?
N23 C78 1.454(5) . ?
C78 H78 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
O3 H79 0.830(18) . ?
O3 H3 0.850(18) . ?
O4 H4 0.828(19) . ?
O4 H89 0.807(19) . ?
O5 H81 0.827(19) . ?
O5 H84 0.843(19) . ?
O6 H6 0.832(18) . ?
O6 H85 0.843(19) . ?
O7B H105 0.85(2) . ?
O7B H102 0.86(2) . ?
O7A H88 0.86(2) . ?
O7A H83 0.86(2) . ?
O8A O8A 0.771(10) 2_766 ?
O8A H80 0.84(2) . ?
O8A H82 0.82(2) . ?
O9A H103 0.85(2) . ?
O9A H104 0.85(2) . ?
O9B H87 0.86(2) . ?
O9B H86 0.86(2) . ?
O11 H101 0.850(19) . ?
O11 H94 0.844(19) . ?
O12A H97 0.84(2) . ?
O12A H95 0.85(2) . ?
O14B H14 0.84(2) . ?
O14B H100 0.84(2) . ?
O15A H114 0.85(2) . ?
O15A H115 0.86(2) . ?
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 N4 N5 C4 -172.35(18) . . . . ?
Fe1 N4 N5 B1 5.8(3) . . . . ?
Fe1 N4 C6 C5 170.9(2) . . . . ?
Fe1 N4 C6 C8 -6.4(4) . . . . ?
Fe1 N6 N7 B1 12.4(3) . . . . ?
Fe1 N6 N7 C9 -176.38(18) . . . . ?
Fe1 N6 C11 C10 175.6(2) . . . . ?
Fe1 N6 C11 C13 -7.3(4) . . . . ?
Fe1 N8 N9 B1 11.6(3) . . . . ?
Fe1 N8 N9 C14 -172.18(19) . . . . ?
Fe1 N8 C16 C15 170.5(2) . . . . ?
Fe1 N8 C16 C18 -13.0(4) . . . . ?
C1 N1 Co1 N2 -174.7(11) . . . . ?
C1 N1 Co1 N10 -80.7(11) . . . . ?
C1 N1 Co1 N11 2.4(11) . . . . ?
C1 N1 Co1 N13 97.9(11) . . . . ?
Co1 N10 C19 C20 170.7(2) . . . . ?
Co1 N10 C23 C22 -170.0(2) . . . . ?
Co1 N10 C23 C32 9.4(3) . . . . ?
Co1 N11 C28 C29 -178.9(2) . . . . ?
Co1 N11 C32 C23 -0.4(3) . . . . ?
Co1 N11 C32 C31 -179.0(2) . . . . ?
Co1 N12 C37 C38 -179.4(2) . . . . ?
Co1 N12 C41 C40 178.3(2) . . . . ?
Co1 N12 C41 C46 -2.2(3) . . . . ?
Co1 N13 C46 C41 6.5(3) . . . . ?
Co1 N13 C46 C47 -174.0(2) . . . . ?
Co1 N13 C50 C49 175.5(2) . . . . ?
N4 N5 C4 C5 -0.6(3) . . . . ?
N4 N5 C4 C7 178.0(3) . . . . ?
N4 N5 B1 N7 -62.4(3) . . . . ?
N4 N5 B1 N9 55.2(3) . . . . ?
N5 N4 C6 C5 -0.2(3) . . . . ?
N5 N4 C6 C8 -177.5(3) . . . . ?
N5 C4 C5 C6 0.5(3) . . . . ?
N5 B1 N7 N6 51.6(3) . . . . ?
N5 B1 N7 C9 -117.5(3) . . . . ?
N5 B1 N9 N8 -65.9(3) . . . . ?
N5 B1 N9 C14 118.8(3) . . . . ?
C4 N5 B1 N7 115.3(3) . . . . ?
C4 N5 B1 N9 -127.1(3) . . . . ?
C4 C5 C6 N4 -0.2(3) . . . . ?
C4 C5 C6 C8 176.9(3) . . . . ?
C6 N4 N5 C4 0.5(3) . . . . ?
C6 N4 N5 B1 178.7(2) . . . . ?
C7 C4 C5 C6 -178.0(3) . . . . ?
B1 N5 C4 C5 -178.5(3) . . . . ?
B1 N5 C4 C7 0.1(5) . . . . ?
B1 N7 C9 C10 169.5(3) . . . . ?
B1 N7 C9 C12 -10.3(5) . . . . ?
B1 N9 C14 C15 175.1(3) . . . . ?
B1 N9 C14 C17 -4.4(5) . . . . ?
N6 N7 C9 C10 -0.4(3) . . . . ?
N6 N7 C9 C12 179.8(3) . . . . ?
N7 B1 N9 N8 50.4(3) . . . . ?
N7 B1 N9 C14 -124.9(3) . . . . ?
N7 N6 C11 C10 -0.5(3) . . . . ?
N7 N6 C11 C13 176.6(3) . . . . ?
N7 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 N6 0.3(3) . . . . ?
C9 C10 C11 C13 -176.7(3) . . . . ?
C11 N6 N7 B1 -170.7(2) . . . . ?
C11 N6 N7 C9 0.5(3) . . . . ?
C12 C9 C10 C11 179.9(3) . . . . ?
N8 N9 C14 C15 -0.5(3) . . . . ?
N8 N9 C14 C17 -180.0(3) . . . . ?
N9 B1 N7 N6 -65.4(3) . . . . ?
N9 B1 N7 C9 125.4(3) . . . . ?
N9 N8 C16 C15 -1.4(3) . . . . ?
N9 N8 C16 C18 175.1(3) . . . . ?
N9 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 N8 1.1(3) . . . . ?
C14 C15 C16 C18 -175.3(3) . . . . ?
C16 N8 N9 B1 -175.0(2) . . . . ?
C16 N8 N9 C14 1.2(3) . . . . ?
C17 C14 C15 C16 179.1(3) . . . . ?
N10 C19 C20 C21 -2.2(4) . . . . ?
N10 C23 C32 N11 -5.8(4) . . . . ?
N10 C23 C32 C31 172.6(3) . . . . ?
C19 N10 C23 C22 2.5(4) . . . . ?
C19 N10 C23 C32 -178.1(2) . . . . ?
C19 C20 C21 C22 3.5(4) . . . . ?
C19 C20 C21 C24 -177.3(3) . . . . ?
C20 C21 C22 C23 -1.9(4) . . . . ?
C20 C21 C24 C25A -71.7(4) . . . . ?
C20 C21 C24 C26A 46.6(4) . . . . ?
C20 C21 C24 C27A 165.7(4) . . . . ?
C20 C21 C24 C25B -109.0(8) . . . . ?
C20 C21 C24 C26B 8.2(10) . . . . ?
C20 C21 C24 C27B 137.4(8) . . . . ?
C21 C22 C23 N10 -1.1(4) . . . . ?
C21 C22 C23 C32 179.6(3) . . . . ?
C22 C21 C24 C25A 107.4(4) . . . . ?
C22 C21 C24 C26A -134.2(4) . . . . ?
C22 C21 C24 C27A -15.1(5) . . . . ?
C22 C21 C24 C25B 70.2(8) . . . . ?
C22 C21 C24 C26B -172.7(10) . . . . ?
C22 C21 C24 C27B -43.4(9) . . . . ?
C22 C23 C32 N11 173.5(3) . . . . ?
C22 C23 C32 C31 -8.0(5) . . . . ?
C23 N10 C19 C20 -0.9(4) . . . . ?
C24 C21 C22 C23 178.9(3) . . . . ?
N11 C28 C29 C30 -1.7(5) . . . . ?
C28 N11 C32 C23 -179.5(3) . . . . ?
C28 N11 C32 C31 2.0(4) . . . . ?
C28 C29 C30 C31 1.4(4) . . . . ?
C28 C29 C30 C33 -177.9(3) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C29 C30 C33 C34 113.7(3) . . . . ?
C29 C30 C33 C35 -126.4(3) . . . . ?
C29 C30 C33 C36 -5.8(4) . . . . ?
C30 C31 C32 C23 179.4(3) . . . . ?
C30 C31 C32 N11 -2.2(4) . . . . ?
C31 C30 C33 C34 -65.6(4) . . . . ?
C31 C30 C33 C35 54.3(4) . . . . ?
C31 C30 C33 C36 175.0(3) . . . . ?
C32 N11 C28 C29 0.0(4) . . . . ?
C33 C30 C31 C32 179.8(3) . . . . ?
N12 C37 C38 C39 0.8(5) . . . . ?
N12 C41 C46 N13 -2.8(4) . . . . ?
N12 C41 C46 C47 177.6(3) . . . . ?
C37 N12 C41 C40 -1.5(4) . . . . ?
C37 N12 C41 C46 178.1(2) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C37 C38 C39 C42 -179.5(3) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C38 C39 C42 C43 74.5(4) . . . . ?
C38 C39 C42 C44 -42.5(5) . . . . ?
C38 C39 C42 C45 -170.6(4) . . . . ?
C39 C40 C41 N12 1.5(5) . . . . ?
C39 C40 C41 C46 -178.0(3) . . . . ?
C40 C39 C42 C43 -104.2(4) . . . . ?
C40 C39 C42 C44 138.9(4) . . . . ?
C40 C39 C42 C45 10.7(6) . . . . ?
C40 C41 C46 N13 176.7(3) . . . . ?
C40 C41 C46 C47 -2.8(5) . . . . ?
C41 N12 C37 C38 0.3(4) . . . . ?
C41 C46 C47 C48 178.0(3) . . . . ?
C42 C39 C40 C41 178.3(3) . . . . ?
N13 C46 C47 C48 -1.5(4) . . . . ?
C46 N13 C50 C49 2.3(4) . . . . ?
C46 C47 C48 C49 0.7(4) . . . . ?
C46 C47 C48 C51 177.2(3) . . . . ?
C47 C48 C49 C50 1.5(4) . . . . ?
C47 C48 C51 C52 36.9(4) . . . . ?
C47 C48 C51 C53 -81.3(4) . . . . ?
C47 C48 C51 C54 160.7(3) . . . . ?
C48 C49 C50 N13 -3.1(4) . . . . ?
C49 C48 C51 C52 -146.8(3) . . . . ?
C49 C48 C51 C53 95.1(4) . . . . ?
C49 C48 C51 C54 -22.9(4) . . . . ?
C50 N13 C46 C41 -179.6(2) . . . . ?
C50 N13 C46 C47 0.0(4) . . . . ?
C51 C48 C49 C50 -175.0(3) . . . . ?
Fe2 N17 N18 C58 178.9(2) . . . . ?
Fe2 N17 N18 B2 0.0(3) . . . . ?
Fe2 N17 C60 C59 -178.9(2) . . . . ?
Fe2 N17 C60 C61 -0.2(5) . . . . ?
Fe2 N19 N20 C63 -174.6(2) . . . . ?
Fe2 N19 N20 B2 4.9(3) . . . . ?
Fe2 N19 C65 C64 173.9(2) . . . . ?
Fe2 N19 C65 C66 -5.6(5) . . . . ?
Fe2 N21 N22 C68 177.36(19) . . . . ?
Fe2 N21 N22 B2 -2.6(3) . . . . ?
Fe2 N21 C70 C69 -176.8(2) . . . . ?
Fe2 N21 C70 C71 3.5(5) . . . . ?
N17 N18 C58 C59 0.3(4) . . . . ?
N17 N18 C58 C62 -176.9(3) . . . . ?
N17 N18 B2 N20 -58.6(3) . . . . ?
N17 N18 B2 N22 58.0(3) . . . . ?
N18 N17 C60 C59 -0.2(4) . . . . ?
N18 N17 C60 C61 178.5(3) . . . . ?
N18 C58 C59 C60 -0.4(4) . . . . ?
C58 N18 B2 N20 122.8(3) . . . . ?
C58 N18 B2 N22 -120.6(3) . . . . ?
C58 C59 C60 N17 0.4(4) . . . . ?
C58 C59 C60 C61 -178.2(4) . . . . ?
C60 N17 N18 C58 0.0(3) . . . . ?
C60 N17 N18 B2 -178.9(3) . . . . ?
C62 C58 C59 C60 176.5(4) . . . . ?
N19 N20 C63 C64 -1.3(4) . . . . ?
N19 N20 C63 C67 175.3(3) . . . . ?
N19 N20 B2 N18 54.7(3) . . . . ?
N19 N20 B2 N22 -62.8(3) . . . . ?
N20 N19 C65 C64 -0.7(3) . . . . ?
N20 N19 C65 C66 179.8(3) . . . . ?
N20 C63 C64 C65 0.8(4) . . . . ?
C63 N20 B2 N18 -125.9(3) . . . . ?
C63 N20 B2 N22 116.6(3) . . . . ?
C63 C64 C65 N19 0.0(4) . . . . ?
C63 C64 C65 C66 179.5(3) . . . . ?
C65 N19 N20 C63 1.2(3) . . . . ?
C65 N19 N20 B2 -179.3(3) . . . . ?
C67 C63 C64 C65 -175.4(3) . . . . ?
N21 N22 C68 C69 0.4(3) . . . . ?
N21 N22 C68 C72 179.5(3) . . . . ?
N21 N22 B2 N18 -55.8(3) . . . . ?
N21 N22 B2 N20 61.5(3) . . . . ?
N22 N21 C70 C69 0.9(3) . . . . ?
N22 N21 C70 C71 -178.8(3) . . . . ?
N22 C68 C69 C70 0.2(4) . . . . ?
C68 N22 B2 N18 124.2(3) . . . . ?
C68 N22 B2 N20 -118.5(3) . . . . ?
C68 C69 C70 N21 -0.7(4) . . . . ?
C68 C69 C70 C71 179.0(3) . . . . ?
C70 N21 N22 C68 -0.8(3) . . . . ?
C70 N21 N22 B2 179.2(2) . . . . ?
C72 C68 C69 C70 -178.9(3) . . . . ?
B2 N18 C58 C59 179.0(3) . . . . ?
B2 N18 C58 C62 1.9(5) . . . . ?
B2 N20 C63 C64 179.3(3) . . . . ?
B2 N20 C63 C67 -4.1(5) . . . . ?
B2 N22 C68 C69 -179.6(3) . . . . ?
B2 N22 C68 C72 -0.5(5) . . . . ?
O1 C77 N23 C73 -0.9(6) . . . . ?
O1 C77 N23 C78 176.8(4) . . . . ?
O2B C74B N24 C76B 174.7(17) . . . . ?
O2B C74B N24 C75 3.8(17) . . . . ?
O2A C76A N24 C75 175.3(13) . . . . ?
O2A C76A N24 C74A -4(3) . . . . ?
