#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:18:44 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132478.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_7132478
loop_
_publ_author_name
'Kharel, Ranjan'
'Yadav, Jyoti'
'Konar, Sanjit'
_publ_section_title
;
 Modulation of single-chain magnet behaviour in a heterometallic
 Fe₂Co cyanide-bridged 2D sheet.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              839
_journal_page_last               842
_journal_paper_doi               10.1039/d3cc03647b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C42 H34 B2 Co Fe2 N24'
_chemical_formula_sum            'C42 H34 B2 Co Fe2 N24'
_chemical_formula_weight         1067.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                68.189(3)
_cell_angle_beta                 86.117(4)
_cell_angle_gamma                80.393(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9253(7)
_cell_length_b                   13.8081(8)
_cell_length_c                   16.3778(9)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      63.81
_cell_measurement_theta_min      2.91
_cell_volume                     2468.6(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51522
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        63.987
_diffrn_reflns_theta_max         63.987
_diffrn_reflns_theta_min         2.906
_exptl_absorpt_coefficient_mu    7.732
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.7634.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1086
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0459
_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)+(0.0506P)²+1.8791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6059
_reflns_number_total             7905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03647b2.cif
_cod_data_source_block           Complex-1_desol
_cod_depositor_comments
'Adding full bibliography for 7132476--7132479.cif.'
_cod_database_code               7132478
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
1.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C15(H15), C24(H24), C7(H7), C1(H1), C23(H23), C36(H36), C40(H40),
 C8(H8), C9(H9), C29(H29), C39(H39), C3(H3), C2(H2), C30(H30), C35(H35),
 C17(H17), C21(H21), C42(H42), C18(H18), C6(H6), C37(H37), C26(H26), C27(H27),
 C34(H34), C4(H4), C38(H38), C20(H20), C5(H5), C41(H41), C13(H13), C14(H14)
;
_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
Co1 Co 0.000000 0.500000 0.000000 0.0150(2) Uani 1 2 d S T P . .
Fe2 Fe 0.01018(5) 0.64448(4) 0.24287(3) 0.01659(15) Uani 1 1 d . . . . .
Fe1 Fe 0.18556(5) 0.80978(4) -0.20196(3) 0.01611(15) Uani 1 1 d . . . . .
Co2 Co 0.000000 1.000000 0.000000 0.0165(2) Uani 1 2 d S T P . .
N5 N 0.0500(3) 0.8337(2) -0.27534(18) 0.0188(7) Uani 1 1 d . . . . .
N10 N 0.1534(3) 0.4014(2) 0.05564(18) 0.0204(7) Uani 1 1 d . . . . .
N21 N 0.0507(3) 0.5163(2) 0.34867(18) 0.0189(7) Uani 1 1 d . . . . .
N6 N 0.0640(3) 0.8527(2) -0.36337(18) 0.0196(7) Uani 1 1 d . . . . .
N2 N 0.2320(3) 0.9423(2) -0.38218(18) 0.0206(7) Uani 1 1 d . . . . .
N1 N 0.2379(3) 0.9323(2) -0.29616(18) 0.0192(7) Uani 1 1 d . . . . .
N4 N 0.2550(3) 0.7482(2) -0.35130(19) 0.0195(7) Uani 1 1 d . . . . .
N7 N 0.0615(3) 0.9425(2) -0.10060(19) 0.0214(7) Uani 1 1 d . . . . .
N15 N 0.8317(3) 0.0349(2) 0.94965(19) 0.0208(7) Uani 1 1 d . . . . .
N16 N -0.0330(3) 0.8504(3) 0.08365(19) 0.0229(7) Uani 1 1 d . . . . .
N9 N 0.0906(3) 0.6264(2) -0.05977(19) 0.0210(7) Uani 1 1 d . . . . .
N20 N 0.0421(3) 0.7314(2) 0.30955(18) 0.0205(7) Uani 1 1 d . . . . .
N11 N 0.2944(3) 0.3228(2) 0.15048(18) 0.0198(7) Uani 1 1 d . . . . .
N22 N 0.1401(3) 0.5103(2) 0.39899(18) 0.0206(7) Uani 1 1 d . . . . .
N23 N 0.1728(3) 0.6344(2) 0.20878(18) 0.0196(7) Uani 1 1 d . . . . .
N18 N -0.0289(3) 0.5386(2) 0.11527(18) 0.0184(7) Uani 1 1 d . . . . .
N14 N 0.6911(3) 0.0735(2) 0.85662(19) 0.0208(7) Uani 1 1 d . . . . .
N24 N 0.2539(3) 0.6103(2) 0.27196(19) 0.0212(7) Uani 1 1 d . . . . .
N3 N 0.2624(3) 0.7167(2) -0.26164(18) 0.0210(7) Uani 1 1 d . . . . .
N13 N 0.4849(3) 0.2133(2) 0.52642(19) 0.0223(7) Uani 1 1 d . . . . .
N19 N 0.1367(3) 0.7026(2) 0.35929(19) 0.0218(7) Uani 1 1 d . . . . .
N12 N 0.5166(3) 0.1638(2) 0.47632(19) 0.0232(7) Uani 1 1 d . . . . .
N8 N 0.3931(3) 0.7777(3) -0.0875(2) 0.0307(8) Uani 1 1 d . . . . .
N17 N -0.2408(3) 0.6570(3) 0.3019(2) 0.0350(9) Uani 1 1 d . . . . .
C10 C 0.1068(3) 0.8950(3) -0.1403(2) 0.0183(8) Uani 1 1 d . . . . .
C28 C 0.8046(3) 0.0513(3) 0.8683(2) 0.0210(9) Uani 1 1 d . . . . .
H28 H 0.858428 0.047959 0.823592 0.025 Uiso 1 1 calc R . . . .
C15 C 0.1899(3) 0.3822(3) 0.1350(2) 0.0213(9) Uani 1 1 d . . . . .
H15 H 0.147849 0.407040 0.176621 0.026 Uiso 1 1 calc R . . . .
C24 C 0.6768(3) 0.0524(3) 0.7172(2) 0.0230(9) Uani 1 1 d . . . . .
H24 H 0.738322 -0.004346 0.734010 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3541(3) 0.2849(3) 0.2317(2) 0.0202(9) Uani 1 1 d . . . . .
C7 C -0.0597(3) 0.8293(3) -0.2573(2) 0.0204(9) Uani 1 1 d . . . . .
H7 H -0.093373 0.816613 -0.200789 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2689(3) 1.0212(3) -0.2967(2) 0.0208(9) Uani 1 1 d . . . . .
H1 H 0.280669 1.035374 -0.245757 0.025 Uiso 1 1 calc R . . . .
C23 C 0.6280(3) 0.0860(3) 0.6345(2) 0.0211(9) Uani 1 1 d . . . . .
H23 H 0.655449 0.051844 0.594683 0.025 Uiso 1 1 calc R . . . .
C31 C -0.0230(3) 0.7709(3) 0.1419(2) 0.0195(9) Uani 1 1 d . . . . .
C33 C -0.0198(3) 0.5731(3) 0.1683(2) 0.0183(8) Uani 1 1 d . . . . .
C36 C -0.0069(4) 0.8259(3) 0.3087(2) 0.0233(9) Uani 1 1 d . . . . .
H36 H -0.074736 0.864931 0.278335 0.028 Uiso 1 1 calc R . . . .
C40 C 0.2278(4) 0.6476(3) 0.1320(2) 0.0258(9) Uani 1 1 d . . . . .
H40 H 0.192393 0.664395 0.077140 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1183(4) 0.8461(3) -0.3335(2) 0.0254(9) Uani 1 1 d . . . . .
H8 H -0.197415 0.847440 -0.339055 0.031 Uiso 1 1 calc R . . . .
C9 C -0.0368(3) 0.8603(3) -0.3987(2) 0.0218(9) Uani 1 1 d . . . . .
H9 H -0.049677 0.873267 -0.458728 0.026 Uiso 1 1 calc R . . . .
C29 C 0.6426(4) 0.0720(3) 0.9360(2) 0.0289(10) Uani 1 1 d . . . . .
H29 H 0.563977 0.085674 0.948694 0.035 Uiso 1 1 calc R . . . .
C39 C 0.1455(4) 0.4221(3) 0.4722(2) 0.0262(10) Uani 1 1 d . . . . .
H39 H 0.199256 0.400663 0.518267 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3155(3) 0.7883(3) -0.1303(2) 0.0220(9) Uani 1 1 d . . . . .
C3 C 0.2581(3) 1.0370(3) -0.4345(2) 0.0228(9) Uani 1 1 d . . . . .
H3 H 0.260014 1.062994 -0.496987 0.027 Uiso 1 1 calc R . . . .
C22 C 0.5392(3) 0.1696(3) 0.6105(2) 0.0211(9) Uani 1 1 d . . . . .
C2 C 0.2814(3) 1.0901(3) -0.3831(2) 0.0243(9) Uani 1 1 d . . . . .
H2 H 0.301611 1.158853 -0.402180 0.029 Uiso 1 1 calc R . . . .
C30 C 0.7306(4) 0.0470(3) 0.9921(3) 0.0286(10) Uani 1 1 d . . . . .
H30 H 0.723140 0.038926 1.052281 0.034 Uiso 1 1 calc R . . . .
C35 C 0.0568(4) 0.8588(3) 0.3594(2) 0.0272(10) Uani 1 1 d . . . . .
H35 H 0.041338 0.922621 0.370405 0.033 Uiso 1 1 calc R . . . .
C17 C 0.4272(3) 0.1910(3) 0.2568(2) 0.0220(9) Uani 1 1 d . . . . .
H17 H 0.440995 0.151849 0.219231 0.026 Uiso 1 1 calc R . . . .
C25 C 0.6347(3) 0.1026(3) 0.7749(2) 0.0213(9) Uani 1 1 d . . . . .
C32 C -0.1483(4) 0.6535(3) 0.2784(2) 0.0234(9) Uani 1 1 d . . . . .
C12 C 0.1301(3) 0.6954(3) -0.1117(2) 0.0179(8) Uani 1 1 d . . . . .
C21 C 0.3330(4) 0.3429(3) 0.2866(2) 0.0290(10) Uani 1 1 d . . . . .
H21 H 0.282718 0.408045 0.268377 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4592(3) 0.2099(3) 0.3934(2) 0.0212(9) Uani 1 1 d . . . . .
C42 C 0.3566(3) 0.6098(3) 0.2339(3) 0.0276(10) Uani 1 1 d . . . . .
H42 H 0.426927 0.595873 0.263187 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4810(3) 0.1537(3) 0.3381(2) 0.0253(9) Uani 1 1 d . . . . .
H18 H 0.532782 0.089427 0.355622 0.030 Uiso 1 1 calc R . . . .
C6 C 0.2988(3) 0.6656(3) -0.3751(3) 0.0266(10) Uani 1 1 d . . . . .
H6 H 0.303664 0.666736 -0.433590 0.032 Uiso 1 1 calc R . . . .
C37 C 0.0021(4) 0.4303(3) 0.3908(2) 0.0240(9) Uani 1 1 d . . . . .
H37 H -0.062299 0.413717 0.370421 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5432(3) 0.1816(3) 0.7530(2) 0.0260(9) Uani 1 1 d . . . . .
H26 H 0.512705 0.212614 0.794292 0.031 Uiso 1 1 calc R . . . .
C27 C 0.4954(4) 0.2160(3) 0.6703(2) 0.0282(10) Uani 1 1 d . . . . .
H27 H 0.432534 0.271441 0.654518 0.034 Uiso 1 1 calc R . . . .
C34 C 0.1464(4) 0.7790(3) 0.3896(2) 0.0258(10) Uani 1 1 d . . . . .
H34 H 0.205770 0.777825 0.426039 0.031 Uiso 1 1 calc R . . . .
C4 C 0.3115(3) 0.6153(3) -0.2320(3) 0.0266(9) Uani 1 1 d . . . . .
H4 H 0.327858 0.573534 -0.172019 0.032 Uiso 1 1 calc R . . . .
C38 C 0.0591(4) 0.3688(3) 0.4684(2) 0.0280(10) Uani 1 1 d . . . . .
H38 H 0.042205 0.303626 0.510113 0.034 Uiso 1 1 calc R . . . .
C20 C 0.3855(4) 0.3053(3) 0.3672(2) 0.0276(10) Uani 1 1 d . . . . .
H20 H 0.371293 0.344317 0.404860 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3352(4) 0.5801(3) -0.3015(3) 0.0294(10) Uani 1 1 d . . . . .
H5 H 0.369208 0.511559 -0.298574 0.035 Uiso 1 1 calc R . . . .
C41 C 0.3438(4) 0.6329(3) 0.1450(3) 0.0320(10) Uani 1 1 d . . . . .
H41 H 0.402289 0.637714 0.101936 0.038 Uiso 1 1 calc R . . . .
C13 C 0.2405(4) 0.3532(4) 0.0177(3) 0.0359(11) Uani 1 1 d . . . . .
H13 H 0.239394 0.354141 -0.040567 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3275(4) 0.3044(4) 0.0743(3) 0.0354(11) Uani 1 1 d . . . . .
H14 H 0.396976 0.265522 0.063926 0.043 Uiso 1 1 calc R . . . .
B1 B 0.1864(4) 0.8554(4) -0.4017(3) 0.0216(10) Uani 1 1 d . . . . .
H1A H 0.186976 0.870047 -0.466280 0.026 Uiso 1 1 calc R . . . .
B2 B 0.2143(4) 0.5986(3) 0.3667(3) 0.0223(10) Uani 1 1 d . . . . .
H2A H 0.280057 0.583494 0.406614 0.027 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N10 Co1 N10 180.0 . 2_565 ?
N10 Co1 N18 90.55(11) 2_565 . ?
N10 Co1 N18 89.45(11) . . ?
N10 Co1 N18 89.45(11) 2_565 2_565 ?
N10 Co1 N18 90.55(11) . 2_565 ?
N9 Co1 N10 89.64(12) . . ?
N9 Co1 N10 90.36(12) 2_565 . ?
N9 Co1 N10 90.36(12) . 2_565 ?
N9 Co1 N10 89.64(12) 2_565 2_565 ?
N9 Co1 N9 180.0 2_565 . ?
N9 Co1 N18 88.70(11) . 2_565 ?
N9 Co1 N18 91.30(11) 2_565 2_565 ?
N9 Co1 N18 91.30(11) . . ?
N9 Co1 N18 88.70(11) 2_565 . ?
N18 Co1 N18 180.00(4) . 2_565 ?
N21 Fe2 N20 88.99(12) . . ?
N23 Fe2 N21 88.26(12) . . ?
N23 Fe2 N20 87.62(13) . . ?
C31 Fe2 N21 177.27(14) . . ?
C31 Fe2 N20 88.92(13) . . ?
C31 Fe2 N23 89.90(15) . . ?
C31 Fe2 C33 85.50(14) . . ?
C31 Fe2 C32 90.89(16) . . ?
C33 Fe2 N21 96.54(13) . . ?
C33 Fe2 N20 174.25(13) . . ?
C33 Fe2 N23 90.94(14) . . ?
C33 Fe2 C32 89.72(16) . . ?
C32 Fe2 N21 90.93(14) . . ?
C32 Fe2 N20 91.80(14) . . ?
C32 Fe2 N23 179.01(13) . . ?
N1 Fe1 N5 87.75(12) . . ?
N3 Fe1 N5 87.76(12) . . ?
N3 Fe1 N1 89.78(12) . . ?
C10 Fe1 N5 91.69(14) . . ?
C10 Fe1 N1 92.93(14) . . ?
C10 Fe1 N3 177.21(14) . . ?
C10 Fe1 C11 87.44(15) . . ?
C11 Fe1 N5 179.11(15) . . ?
C11 Fe1 N1 92.16(14) . . ?
C11 Fe1 N3 93.13(14) . . ?
C12 Fe1 N5 90.93(14) . . ?
C12 Fe1 N1 177.90(15) . . ?
C12 Fe1 N3 91.81(14) . . ?
C12 Fe1 C10 85.47(15) . . ?
C12 Fe1 C11 89.13(15) . . ?
N7 Co2 N7 180.0 2_575 . ?
N7 Co2 N15 90.51(12) . 1_464 ?
N7 Co2 N15 89.49(12) . 2_666 ?
N7 Co2 N15 90.51(12) 2_575 2_666 ?
N7 Co2 N15 89.49(12) 2_575 1_464 ?
N15 Co2 N15 180.0 1_464 2_666 ?
N16 Co2 N7 88.26(12) 2_575 . ?
N16 Co2 N7 91.74(12) 2_575 2_575 ?
N16 Co2 N7 91.74(12) . . ?
N16 Co2 N7 88.26(12) . 2_575 ?
N16 Co2 N15 89.51(12) 2_575 2_666 ?
N16 Co2 N15 90.49(12) 2_575 1_464 ?
N16 Co2 N15 89.52(12) . 1_464 ?
N16 Co2 N15 90.48(12) . 2_666 ?
N16 Co2 N16 180.0 2_575 . ?
N6 N5 Fe1 119.4(2) . . ?
C7 N5 Fe1 133.6(2) . . ?
C7 N5 N6 106.8(3) . . ?
C15 N10 Co1 125.0(3) . . ?
C15 N10 C13 104.8(3) . . ?
C13 N10 Co1 129.9(2) . . ?
N22 N21 Fe2 119.4(2) . . ?
C37 N21 Fe2 133.7(3) . . ?
C37 N21 N22 106.6(3) . . ?
N5 N6 B1 117.9(3) . . ?
C9 N6 N5 109.4(3) . . ?
C9 N6 B1 132.6(3) . . ?
N1 N2 B1 118.1(3) . . ?
C3 N2 N1 109.1(3) . . ?
C3 N2 B1 132.4(3) . . ?
N2 N1 Fe1 119.6(2) . . ?
C1 N1 Fe1 133.1(2) . . ?
C1 N1 N2 106.8(3) . . ?
N3 N4 B1 118.3(3) . . ?
C6 N4 N3 108.7(3) . . ?
C6 N4 B1 132.1(3) . . ?
C10 N7 Co2 165.5(3) . . ?
C28 N15 Co2 125.8(3) . 1_646 ?
C28 N15 C30 105.6(3) . . ?
C30 N15 Co2 128.6(2) . 1_646 ?
C31 N16 Co2 159.2(3) . . ?
C12 N9 Co1 162.8(3) . . ?
N19 N20 Fe2 120.1(2) . . ?
C36 N20 Fe2 132.0(3) . . ?
C36 N20 N19 107.5(3) . . ?
C15 N11 C16 125.3(3) . . ?
C15 N11 C14 106.6(3) . . ?
C14 N11 C16 128.1(3) . . ?
N21 N22 B2 118.8(3) . . ?
C39 N22 N21 109.7(3) . . ?
C39 N22 B2 131.5(3) . . ?
N24 N23 Fe2 119.2(2) . . ?
C40 N23 Fe2 133.5(3) . . ?
C40 N23 N24 107.3(3) . . ?
C33 N18 Co1 161.6(3) . . ?
C28 N14 C29 106.9(3) . . ?
C28 N14 C25 125.4(3) . . ?
C29 N14 C25 127.5(3) . . ?
N23 N24 B2 118.6(3) . . ?
C42 N24 N23 108.8(3) . . ?
C42 N24 B2 132.4(3) . . ?
N4 N3 Fe1 119.8(2) . . ?
C4 N3 Fe1 132.7(3) . . ?
C4 N3 N4 106.7(3) . . ?
N12 N13 C22 114.7(3) . . ?
N20 N19 B2 118.3(3) . . ?
C34 N19 N20 109.1(3) . . ?
C34 N19 B2 132.4(3) . . ?
N13 N12 C19 112.7(3) . . ?
N7 C10 Fe1 177.3(3) . . ?
N15 C28 N14 111.5(3) . . ?
N15 C28 H28 124.2 . . ?
N14 C28 H28 124.2 . . ?
N10 C15 N11 112.0(3) . . ?
N10 C15 H15 124.0 . . ?
N11 C15 H15 124.0 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C17 C16 N11 120.5(3) . . ?
C17 C16 C21 120.8(3) . . ?
C21 C16 N11 118.7(3) . . ?
N5 C7 H7 124.9 . . ?
N5 C7 C8 110.2(3) . . ?
C8 C7 H7 124.9 . . ?
N1 C1 H1 124.9 . . ?
N1 C1 C2 110.2(3) . . ?
C2 C1 H1 124.9 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
N16 C31 Fe2 172.6(3) . . ?
N18 C33 Fe2 170.9(3) . . ?
N20 C36 H36 125.2 . . ?
N20 C36 C35 109.6(4) . . ?
C35 C36 H36 125.2 . . ?
N23 C40 H40 125.2 . . ?
N23 C40 C41 109.6(3) . . ?
C41 C40 H40 125.2 . . ?
C7 C8 H8 127.5 . . ?
C9 C8 C7 105.0(3) . . ?
C9 C8 H8 127.5 . . ?
N6 C9 C8 108.6(3) . . ?
N6 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
N14 C29 H29 127.2 . . ?
C30 C29 N14 105.7(4) . . ?
C30 C29 H29 127.2 . . ?
N22 C39 H39 126.1 . . ?
N22 C39 C38 107.8(3) . . ?
C38 C39 H39 126.1 . . ?
N8 C11 Fe1 178.5(4) . . ?
N2 C3 H3 125.5 . . ?
N2 C3 C2 109.0(3) . . ?
C2 C3 H3 125.5 . . ?
C23 C22 N13 124.7(3) . . ?
C23 C22 C27 120.1(3) . . ?
C27 C22 N13 115.2(3) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 C1 105.0(3) . . ?
C3 C2 H2 127.5 . . ?
N15 C30 H30 124.8 . . ?
C29 C30 N15 110.3(3) . . ?
C29 C30 H30 124.8 . . ?
C36 C35 H35 127.5 . . ?
C34 C35 C36 104.9(3) . . ?
C34 C35 H35 127.5 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C24 C25 N14 119.0(3) . . ?
C26 C25 N14 119.9(3) . . ?
C26 C25 C24 121.1(3) . . ?
N17 C32 Fe2 177.9(4) . . ?
N9 C12 Fe1 175.8(3) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.7(4) . . ?
C20 C21 H21 120.1 . . ?
C18 C19 N12 116.0(3) . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 N12 123.9(3) . . ?
N24 C42 H42 125.6 . . ?
N24 C42 C41 108.9(4) . . ?
C41 C42 H42 125.6 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
N4 C6 H6 125.4 . . ?
N4 C6 C5 109.2(3) . . ?
C5 C6 H6 125.4 . . ?
N21 C37 H37 124.9 . . ?
N21 C37 C38 110.2(3) . . ?
C38 C37 H37 124.9 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
N19 C34 C35 108.8(3) . . ?
N19 C34 H34 125.6 . . ?
C35 C34 H34 125.6 . . ?
N3 C4 H4 124.8 . . ?
N3 C4 C5 110.3(3) . . ?
C5 C4 H4 124.8 . . ?
C39 C38 C37 105.6(3) . . ?
C39 C38 H38 127.2 . . ?
C37 C38 H38 127.2 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C6 C5 C4 105.0(4) . . ?
C6 C5 H5 127.5 . . ?
C4 C5 H5 127.5 . . ?
C40 C41 C42 105.5(4) . . ?
C40 C41 H41 127.3 . . ?
C42 C41 H41 127.3 . . ?
N10 C13 H13 124.5 . . ?
C14 C13 N10 111.0(3) . . ?
C14 C13 H13 124.5 . . ?
N11 C14 H14 127.2 . . ?
C13 C14 N11 105.6(4) . . ?
C13 C14 H14 127.2 . . ?
N6 B1 H1A 111.3 . . ?
N2 B1 N6 106.2(3) . . ?
N2 B1 H1A 111.3 . . ?
N4 B1 N6 106.4(3) . . ?
N4 B1 N2 109.9(3) . . ?
N4 B1 H1A 111.3 . . ?
N22 B2 N24 107.4(3) . . ?
N22 B2 N19 107.4(3) . . ?
N22 B2 H2A 111.8 . . ?
N24 B2 H2A 111.8 . . ?
N19 B2 N24 106.3(3) . . ?
N19 B2 H2A 111.8 . . ?
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
Co1 N10 2.122(3) 2_565 ?
Co1 N10 2.122(3) . ?
Co1 N9 2.096(3) . ?
Co1 N9 2.096(3) 2_565 ?
Co1 N18 2.137(3) 2_565 ?
Co1 N18 2.137(3) . ?
Fe2 N21 1.980(3) . ?
Fe2 N20 1.990(3) . ?
Fe2 N23 1.978(3) . ?
Fe2 C31 1.911(4) . ?
Fe2 C33 1.914(4) . ?
Fe2 C32 1.937(5) . ?
Fe1 N5 1.989(3) . ?
Fe1 N1 1.979(3) . ?
Fe1 N3 1.966(3) . ?
Fe1 C10 1.916(4) . ?
Fe1 C11 1.924(4) . ?
Fe1 C12 1.896(4) . ?
Co2 N7 2.120(3) . ?
Co2 N7 2.120(3) 2_575 ?
Co2 N15 2.133(3) 2_666 ?
Co2 N15 2.133(3) 1_464 ?
Co2 N16 2.096(3) . ?
Co2 N16 2.096(3) 2_575 ?
N5 N6 1.370(4) . ?
N5 C7 1.328(5) . ?
N10 C15 1.316(4) . ?
N10 C13 1.377(5) . ?
N21 N22 1.365(4) . ?
N21 C37 1.337(5) . ?
N6 C9 1.341(5) . ?
N6 B1 1.550(5) . ?
N2 N1 1.369(4) . ?
N2 C3 1.345(5) . ?
N2 B1 1.537(5) . ?
N1 C1 1.335(5) . ?
N4 N3 1.372(4) . ?
N4 C6 1.352(5) . ?
N4 B1 1.524(5) . ?
N7 C10 1.139(5) . ?
N15 C28 1.319(4) . ?
N15 C30 1.367(5) . ?
N16 C31 1.150(5) . ?
N9 C12 1.160(5) . ?
N20 N19 1.352(4) . ?
N20 C36 1.333(5) . ?
N11 C15 1.355(5) . ?
N11 C16 1.427(4) . ?
N11 C14 1.384(5) . ?
N22 C39 1.350(5) . ?
N22 B2 1.538(5) . ?
N23 N24 1.374(4) . ?
N23 C40 1.342(5) . ?
N18 C33 1.153(4) . ?
N14 C28 1.347(5) . ?
N14 C29 1.381(5) . ?
N14 C25 1.428(4) . ?
N24 C42 1.336(5) . ?
N24 B2 1.548(5) . ?
N3 C4 1.341(5) . ?
N13 N12 1.253(4) . ?
N13 C22 1.433(4) . ?
N19 C34 1.346(5) . ?
N19 B2 1.542(5) . ?
N12 C19 1.434(4) . ?
N8 C11 1.156(5) . ?
N17 C32 1.142(5) . ?
C28 H28 0.9500 . ?
C15 H15 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.392(5) . ?
C24 C25 1.390(5) . ?
C16 C17 1.373(5) . ?
C16 C21 1.396(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.397(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(5) . ?
C9 H9 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.355(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.372(5) . ?
C22 C27 1.389(5) . ?
C2 H2 0.9500 . ?
C30 H30 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.369(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(5) . ?
C25 C26 1.369(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(5) . ?
C19 C18 1.382(5) . ?
C19 C20 1.391(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(5) . ?
C18 H18 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.371(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C38 H38 0.9500 . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C41 H41 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.351(5) . ?
C14 H14 0.9500 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?
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
Co1 N10 C15 N11 -175.4(2) . . . . ?
Co1 N10 C13 C14 174.7(3) . . . . ?
Fe2 N21 N22 C39 173.5(2) . . . . ?
Fe2 N21 N22 B2 -6.2(4) . . . . ?
Fe2 N21 C37 C38 -173.1(3) . . . . ?
Fe2 N20 N19 C34 173.1(2) . . . . ?
Fe2 N20 N19 B2 -3.4(4) . . . . ?
Fe2 N20 C36 C35 -172.1(3) . . . . ?
Fe2 N23 N24 C42 -178.8(2) . . . . ?
Fe2 N23 N24 B2 -3.6(4) . . . . ?
Fe2 N23 C40 C41 178.8(3) . . . . ?
Fe1 N5 N6 C9 176.4(2) . . . . ?
Fe1 N5 N6 B1 -0.4(4) . . . . ?
Fe1 N5 C7 C8 -175.8(3) . . . . ?
Fe1 N1 C1 C2 -170.5(3) . . . . ?
Fe1 N3 C4 C5 168.8(3) . . . . ?
Co2 N15 C28 N14 -178.9(2) 1_646 . . . ?
Co2 N15 C30 C29 178.1(3) 1_646 . . . ?
N5 N6 C9 C8 0.0(4) . . . . ?
N5 N6 B1 N2 -58.5(4) . . . . ?
N5 N6 B1 N4 58.6(4) . . . . ?
N5 C7 C8 C9 0.3(4) . . . . ?
N10 C13 C14 N11 -0.2(5) . . . . ?
N21 N22 C39 C38 1.2(4) . . . . ?
N21 N22 B2 N24 -53.2(4) . . . . ?
N21 N22 B2 N19 60.8(4) . . . . ?
N21 C37 C38 C39 0.4(5) . . . . ?
N6 N5 C7 C8 -0.4(4) . . . . ?
N2 N1 C1 C2 1.0(4) . . . . ?
N2 C3 C2 C1 0.6(4) . . . . ?
N1 N2 C3 C2 0.0(4) . . . . ?
N1 N2 B1 N6 59.6(4) . . . . ?
N1 N2 B1 N4 -55.2(4) . . . . ?
N1 C1 C2 C3 -1.0(5) . . . . ?
N4 N3 C4 C5 -0.6(4) . . . . ?
N4 C6 C5 C4 -0.2(5) . . . . ?
N20 N19 C34 C35 0.1(4) . . . . ?
N20 N19 B2 N22 -54.9(4) . . . . ?
N20 N19 B2 N24 59.8(4) . . . . ?
N20 C36 C35 C34 0.4(4) . . . . ?
N11 C16 C17 C18 -177.4(3) . . . . ?
N11 C16 C21 C20 176.9(4) . . . . ?
N22 N21 C37 C38 0.3(4) . . . . ?
N22 C39 C38 C37 -1.0(4) . . . . ?
N23 N24 C42 C41 -0.4(4) . . . . ?
N23 N24 B2 N22 58.9(4) . . . . ?
N23 N24 B2 N19 -55.8(4) . . . . ?
N23 C40 C41 C42 0.1(5) . . . . ?
N14 C29 C30 N15 1.1(5) . . . . ?
N14 C25 C26 C27 174.1(3) . . . . ?
N24 N23 C40 C41 -0.4(4) . . . . ?
N24 C42 C41 C40 0.2(5) . . . . ?
N3 N4 C6 C5 -0.1(4) . . . . ?
N3 N4 B1 N6 -58.5(4) . . . . ?
N3 N4 B1 N2 56.1(4) . . . . ?
N3 C4 C5 C6 0.5(5) . . . . ?
N13 N12 C19 C18 -173.6(3) . . . . ?
N13 N12 C19 C20 6.5(5) . . . . ?
N13 C22 C27 C26 -178.5(3) . . . . ?
N19 N20 C36 C35 -0.4(4) . . . . ?
N12 N13 C22 C23 6.3(5) . . . . ?
N12 N13 C22 C27 -172.6(3) . . . . ?
N12 C19 C18 C17 178.6(3) . . . . ?
N12 C19 C20 C21 -179.2(4) . . . . ?
C28 N15 C30 C29 -0.8(5) . . . . ?
C28 N14 C29 C30 -1.0(4) . . . . ?
C28 N14 C25 C24 39.3(5) . . . . ?
C28 N14 C25 C26 -138.3(4) . . . . ?
C15 N10 C13 C14 0.8(5) . . . . ?
C15 N11 C16 C17 149.0(4) . . . . ?
C15 N11 C16 C21 -28.4(5) . . . . ?
C15 N11 C14 C13 -0.5(5) . . . . ?
C24 C23 C22 N13 177.8(3) . . . . ?
C24 C23 C22 C27 -3.3(6) . . . . ?
C24 C25 C26 C27 -3.4(6) . . . . ?
C16 N11 C15 N10 -176.9(3) . . . . ?
C16 N11 C14 C13 177.4(4) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C16 C21 C20 C19 0.1(6) . . . . ?
C7 N5 N6 C9 0.2(4) . . . . ?
C7 N5 N6 B1 -176.6(3) . . . . ?
C7 C8 C9 N6 -0.2(4) . . . . ?
C23 C24 C25 N14 -174.9(3) . . . . ?
C23 C24 C25 C26 2.7(6) . . . . ?
C23 C22 C27 C26 2.5(6) . . . . ?
C36 N20 N19 C34 0.2(4) . . . . ?
C36 N20 N19 B2 -176.3(3) . . . . ?
C36 C35 C34 N19 -0.3(4) . . . . ?
C40 N23 N24 C42 0.5(4) . . . . ?
C40 N23 N24 B2 175.7(3) . . . . ?
C9 N6 B1 N2 125.6(4) . . . . ?
C9 N6 B1 N4 -117.3(4) . . . . ?
C29 N14 C28 N15 0.6(4) . . . . ?
C29 N14 C25 C24 -147.2(4) . . . . ?
C29 N14 C25 C26 35.2(6) . . . . ?
C39 N22 B2 N24 127.2(4) . . . . ?
C39 N22 B2 N19 -118.8(4) . . . . ?
C3 N2 N1 Fe1 172.2(2) . . . . ?
C3 N2 N1 C1 -0.6(4) . . . . ?
C3 N2 B1 N6 -112.0(4) . . . . ?
C3 N2 B1 N4 133.2(4) . . . . ?
C22 N13 N12 C19 179.4(3) . . . . ?
C30 N15 C28 N14 0.1(4) . . . . ?
C17 C16 C21 C20 -0.5(6) . . . . ?
C25 N14 C28 N15 175.2(3) . . . . ?
C25 N14 C29 C30 -175.5(4) . . . . ?
C25 C24 C23 C22 0.7(6) . . . . ?
C25 C26 C27 C22 0.8(6) . . . . ?
C21 C16 C17 C18 -0.2(6) . . . . ?
C42 N24 B2 N22 -127.2(4) . . . . ?
C42 N24 B2 N19 118.0(4) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C6 N4 N3 Fe1 -170.6(2) . . . . ?
C6 N4 N3 C4 0.5(4) . . . . ?
C6 N4 B1 N6 109.3(4) . . . . ?
C6 N4 B1 N2 -136.1(4) . . . . ?
C37 N21 N22 C39 -1.0(4) . . . . ?
C37 N21 N22 B2 179.3(3) . . . . ?
C34 N19 B2 N22 129.6(4) . . . . ?
C34 N19 B2 N24 -115.6(4) . . . . ?
C20 C19 C18 C17 -1.5(6) . . . . ?
C13 N10 C15 N11 -1.1(4) . . . . ?
C14 N11 C15 N10 1.0(4) . . . . ?
C14 N11 C16 C17 -28.5(6) . . . . ?
C14 N11 C16 C21 154.2(4) . . . . ?
B1 N6 C9 C8 176.2(4) . . . . ?
B1 N2 N1 Fe1 -1.2(4) . . . . ?
B1 N2 N1 C1 -174.0(3) . . . . ?
B1 N2 C3 C2 172.1(4) . . . . ?
B1 N4 N3 Fe1 -0.1(4) . . . . ?
B1 N4 N3 C4 170.9(3) . . . . ?
B1 N4 C6 C5 -168.8(4) . . . . ?
B2 N22 C39 C38 -179.1(4) . . . . ?
B2 N24 C42 C41 -174.7(4) . . . . ?
B2 N19 C34 C35 175.9(4) . . . . ?
