# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_21jan31a_0m
_database_code_depnum_ccdc_archive 'CCDC 2160261'
loop_
_audit_author_name
_audit_author_address
'Qiang LIU'
;DLUT
China
;
_audit_update_record             
;
2022-03-20 deposited with the CCDC.	2022-08-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 B2 Co Fe2 N24, 3(O), C O'
_chemical_formula_sum            'C31 H26 B2 Co Fe2 N24 O4'
_chemical_formula_weight         991.01
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.0759(11)
_cell_length_b                   14.0951(13)
_cell_length_c                   28.122(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.258(3)
_cell_angle_gamma                90
_cell_volume                     4786.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    230.0
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1121 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.6027. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38837
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      230.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6000
_reflns_number_total             10928
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.024
_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)+(0.1233P)²+6.3038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 N11(H11), C1(H1), C2(H2), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26005(5) 0.55840(6) 0.74704(3) 0.0323(2) Uani 1 1 d . . . . .
Fe1 Fe 0.06418(7) 0.31205(6) 0.64932(3) 0.0365(2) Uani 1 1 d . . . . .
Fe2 Fe 0.21621(7) 0.81395(6) 0.61899(3) 0.0357(2) Uani 1 1 d . . . . .
N1 N 0.4309(4) 0.5563(4) 0.73051(18) 0.0405(12) Uani 1 1 d . . . . .
N2 N 1.0893(4) 0.5642(4) 0.76345(19) 0.0434(12) Uani 1 1 d . . . . .
N3 N 0.2342(4) 0.6613(4) 0.69540(19) 0.0431(13) Uani 1 1 d . . . . .
N4 N 0.2219(4) 0.4555(4) 0.69485(18) 0.0409(12) Uani 1 1 d . . . . .
N5 N 0.2043(7) 0.3017(5) 0.5585(2) 0.076(2) Uani 1 1 d . . . . .
N6 N 0.2178(4) 0.9539(4) 0.70175(18) 0.0412(12) Uani 1 1 d . . . . .
N7 N 0.4708(5) 0.8175(5) 0.6164(2) 0.0619(17) Uani 1 1 d . . . . .
N8 N 0.2013(4) 0.1603(4) 0.70074(19) 0.0432(13) Uani 1 1 d . . . . .
N9 N 1.0459(4) 0.5505(5) 0.8072(2) 0.0625(17) Uani 1 1 d . . . . .
N10 N 0.9103(4) 0.5680(4) 0.7571(2) 0.0574(16) Uani 1 1 d . . . . .
N11 N 0.8049(4) 0.5748(4) 0.7352(2) 0.0568(15) Uani 1 1 d . . . . .
H11 H 0.799324 0.590772 0.705393 0.068 Uiso 1 1 calc R U . . .
N12 N 0.5874(5) 0.5819(5) 0.6931(2) 0.0646(17) Uani 1 1 d . . . . .
N13 N 0.2075(4) 0.9192(4) 0.57357(18) 0.0434(12) Uani 1 1 d . . . . .
N14 N 0.1374(5) 0.9131(4) 0.53594(18) 0.0483(13) Uani 1 1 d . . . . .
N15 N -0.0024(4) 0.8170(4) 0.5763(2) 0.0460(13) Uani 1 1 d . . . . .
N16 N 0.0533(4) 0.8117(4) 0.61899(18) 0.0415(12) Uani 1 1 d . . . . .
N17 N 0.2120(4) 0.7233(4) 0.56582(18) 0.0461(13) Uani 1 1 d . . . . .
N18 N 0.1392(5) 0.7378(4) 0.52928(19) 0.0493(14) Uani 1 1 d . . . . .
N19 N -0.1369(4) 0.4118(4) 0.62457(19) 0.0508(14) Uani 1 1 d . . . . .
N20 N -0.0249(4) 0.4133(4) 0.62017(18) 0.0446(13) Uani 1 1 d . . . . .
N21 N -0.1419(4) 0.3287(4) 0.70158(19) 0.0484(14) Uani 1 1 d . . . . .
N22 N -0.0297(4) 0.3221(4) 0.70718(18) 0.0411(12) Uani 1 1 d . . . . .
N23 N -0.1537(4) 0.2373(4) 0.6275(2) 0.0506(14) Uani 1 1 d . . . . .
N24 N -0.0430(4) 0.2161(4) 0.6257(2) 0.0474(13) Uani 1 1 d . . . . .
C1 C 0.5160(5) 0.5488(5) 0.7612(2) 0.0472(16) Uani 1 1 d . . . . .
H1 H 0.509014 0.536314 0.793905 0.057 Uiso 1 1 calc R U . . .
C2 C 1.0055(5) 0.5767(5) 0.7327(2) 0.0473(16) Uani 1 1 d . . . . .
H2 H 1.011962 0.589346 0.700047 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2274(4) 0.7169(4) 0.6658(2) 0.0376(14) Uani 1 1 d . . . . .
C4 C 0.1668(5) 0.4014(5) 0.6754(2) 0.0395(14) Uani 1 1 d . . . . .
C5 C 0.1514(6) 0.3044(5) 0.5931(2) 0.0479(16) Uani 1 1 d . . . . .
C6 C 0.2177(4) 0.9002(5) 0.6711(2) 0.0373(13) Uani 1 1 d . . . . .
C7 C 0.3748(5) 0.8168(5) 0.6180(2) 0.0446(15) Uani 1 1 d . . . . .
C8 C 0.1533(5) 0.2171(5) 0.6791(2) 0.0403(14) Uani 1 1 d . . . . .
C9 C 0.9367(5) 0.5519(5) 0.8022(2) 0.0483(16) Uani 1 1 d . . . . .
H9 H 0.885662 0.542867 0.826942 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7184(4) 0.5575(5) 0.7594(2) 0.0430(15) Uani 1 1 d . . . . .
H10 H 0.725594 0.541729 0.791703 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6120(4) 0.5616(5) 0.7386(2) 0.0411(14) Uani 1 1 d . . . . .
C12 C 0.4750(4) 0.5772(5) 0.6888(2) 0.0440(15) Uani 1 1 d . . . . .
H12 H 0.434850 0.587367 0.660560 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2553(5) 1.0044(5) 0.5714(3) 0.0523(17) Uani 1 1 d . . . . .
H13 H 0.307690 1.027630 0.593379 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1441(6) 0.9945(5) 0.5111(3) 0.0570(19) Uani 1 1 d . . . . .
H14 H 0.104294 1.008491 0.483181 0.068 Uiso 1 1 calc R U . . .
C15 C -0.1117(5) 0.8095(5) 0.5852(3) 0.060(2) Uani 1 1 d . . . . .
H15 H -0.168192 0.809207 0.562048 0.072 Uiso 1 1 calc R U . . .
C16 C -0.0237(6) 0.8032(5) 0.6532(3) 0.0546(18) Uani 1 1 d . . . . .
H16 H -0.008999 0.798471 0.685961 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2636(6) 0.6414(5) 0.5573(3) 0.0525(17) Uani 1 1 d . . . . .
H17 H 0.317360 0.613939 0.577282 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1480(7) 0.6644(6) 0.4987(3) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.106682 0.656624 0.470528 0.079 Uiso 1 1 calc R U . . .
C19 C -0.1790(7) 0.4918(6) 0.6039(3) 0.065(2) Uani 1 1 d . . . . .
H19 H -0.254113 0.509099 0.602678 0.078 Uiso 1 1 calc R U . . .
C20 C 0.0005(6) 0.4927(5) 0.5966(3) 0.0577(19) Uani 1 1 d . . . . .
H20 H 0.072554 0.512107 0.588734 0.069 Uiso 1 1 calc R U . . .
C21 C -0.1872(6) 0.3290(5) 0.7450(2) 0.0533(18) Uani 1 1 d . . . . .
H21 H -0.263465 0.333052 0.751294 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0088(5) 0.3186(5) 0.7533(2) 0.0471(16) Uani 1 1 d . . . . .
H22 H 0.062177 0.314129 0.766968 0.057 Uiso 1 1 calc R U . . .
C23 C -0.2102(7) 0.1587(7) 0.6166(3) 0.066(2) Uani 1 1 d . . . . .
H23 H -0.287887 0.154282 0.616100 0.079 Uiso 1 1 calc R U . . .
C24 C -0.0328(6) 0.1262(5) 0.6122(2) 0.0538(18) Uani 1 1 d . . . . .
H24 H 0.034225 0.093778 0.607325 0.065 Uiso 1 1 calc R U . . .
C25 C -0.1414(8) 0.0873(7) 0.6065(3) 0.074(3) Uani 1 1 d . . . . .
H25 H -0.160303 0.025033 0.597642 0.089 Uiso 1 1 calc R U . . .
C26 C -0.1063(6) 0.3224(5) 0.7784(3) 0.0545(18) Uani 1 1 d . . . . .
H26 H -0.114922 0.320866 0.811558 0.065 Uiso 1 1 calc R U . . .
C27 C -0.0943(8) 0.5414(6) 0.5856(3) 0.072(2) Uani 1 1 d . . . . .
H27 H -0.099241 0.598578 0.568531 0.087 Uiso 1 1 calc R U . . .
C28 C -0.1270(6) 0.8025(6) 0.6326(3) 0.070(2) Uani 1 1 d . . . . .
H28 H -0.195179 0.798024 0.648498 0.084 Uiso 1 1 calc R U . . .
C29 C 0.2171(6) 1.0528(6) 0.5327(3) 0.0612(19) Uani 1 1 d . . . . .
H29 H 0.237385 1.114240 0.523116 0.073 Uiso 1 1 calc R U . . .
C30 C 0.2274(7) 0.6029(6) 0.5154(3) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.251584 0.546391 0.501079 0.085 Uiso 1 1 calc R U . . .
B1 B -0.1903(6) 0.3307(6) 0.6511(3) 0.051(2) Uani 1 1 d . . . . .
H1A H -0.271997 0.336782 0.651469 0.061 Uiso 1 1 calc R U . . .
B2 B 0.0644(7) 0.8249(6) 0.5309(3) 0.054(2) Uani 1 1 d . . . . .
H2A H 0.015901 0.828778 0.502478 0.065 Uiso 1 1 calc R U . . .
O1 O 0.6356(6) 0.6701(5) 0.6039(3) 0.109(2) Uiso 1 1 d . . . . .
O0AA O 0.6291(7) 0.9683(6) 0.6004(3) 0.125(3) Uiso 1 1 d . . . . .
O2 O 0.6455(11) 0.6361(10) 0.5083(5) 0.224(5) Uiso 1 1 d . . . . .
O3 O 1.0336(19) 0.8087(15) 0.7938(8) 0.364(11) Uiso 1 1 d . . . . .
C0AA C 0.5710(17) 1.0327(15) 0.5569(7) 0.213(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.118(5) . ?
Co1 N2 2.116(5) 1_455 ?
Co1 N3 2.075(5) . ?
Co1 N4 2.113(5) . ?
Co1 N6 2.077(5) 2_546 ?
Co1 N8 2.105(5) 2_556 ?
Fe1 N20 1.965(5) . ?
Fe1 N22 1.992(5) . ?
Fe1 N24 1.985(5) . ?
Fe1 C4 1.911(6) . ?
Fe1 C5 1.906(7) . ?
Fe1 C8 1.908(7) . ?
Fe2 N13 1.960(5) . ?
Fe2 N16 1.968(5) . ?
Fe2 N17 1.967(6) . ?
Fe2 C3 1.903(7) . ?
Fe2 C6 1.904(7) . ?
Fe2 C7 1.916(6) . ?
N1 C1 1.343(7) . ?
N1 C12 1.322(7) . ?
N2 N9 1.353(7) . ?
N2 C2 1.339(8) . ?
N3 C3 1.146(8) . ?
N4 C4 1.148(7) . ?
N5 C5 1.167(9) . ?
N6 C6 1.147(7) . ?
N7 C7 1.160(8) . ?
N8 C8 1.159(8) . ?
N9 C9 1.326(8) . ?
N10 N11 1.414(7) . ?
N10 C2 1.346(8) . ?
N10 C9 1.327(8) . ?
N11 H11 0.8700 . ?
N11 C10 1.272(8) . ?
N12 C11 1.343(8) . ?
N12 C12 1.364(8) . ?
N13 N14 1.355(7) . ?
N13 C13 1.334(8) . ?
N14 C14 1.347(8) . ?
N14 B2 1.530(10) . ?
N15 N16 1.375(7) . ?
N15 C15 1.348(8) . ?
N15 B2 1.519(10) . ?
N16 C16 1.346(8) . ?
N17 N18 1.365(7) . ?
N17 C17 1.334(8) . ?
N18 C18 1.351(9) . ?
N18 B2 1.525(10) . ?
N19 N20 1.358(7) . ?
N19 C19 1.366(9) . ?
N19 B1 1.511(10) . ?
N20 C20 1.336(9) . ?
N21 N22 1.367(7) . ?
N21 C21 1.340(8) . ?
N21 B1 1.534(9) . ?
N22 C22 1.321(8) . ?
N23 N24 1.371(7) . ?
N23 C23 1.336(9) . ?
N23 B1 1.540(10) . ?
N24 C24 1.328(9) . ?
C1 H1 0.9400 . ?
C1 C11 1.338(8) . ?
C2 H2 0.9400 . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.410(8) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C13 C29 1.364(9) . ?
C14 H14 0.9400 . ?
C14 C29 1.348(10) . ?
C15 H15 0.9400 . ?
C15 C28 1.352(11) . ?
C16 H16 0.9400 . ?
C16 C28 1.373(10) . ?
C17 H17 0.9400 . ?
C17 C30 1.367(10) . ?
C18 H18 0.9400 . ?
C18 C30 1.373(11) . ?
C19 H19 0.9400 . ?
C19 C27 1.343(11) . ?
C20 H20 0.9400 . ?
C20 C27 1.369(10) . ?
C21 H21 0.9400 . ?
C21 C26 1.356(10) . ?
C22 H22 0.9400 . ?
C22 C26 1.376(9) . ?
C23 H23 0.9400 . ?
C23 C25 1.337(12) . ?
C24 H24 0.9400 . ?
C24 C25 1.430(10) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
B1 H1A 0.9900 . ?
B2 H2A 0.9900 . ?
O0AA C0AA 1.68(2) . ?

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
N2 Co1 N1 178.6(2) 1_455 . ?
N3 Co1 N1 90.0(2) . . ?
N3 Co1 N2 89.0(2) . 1_455 ?
N3 Co1 N4 87.8(2) . . ?
N3 Co1 N6 178.6(2) . 2_546 ?
N3 Co1 N8 92.5(2) . 2_556 ?
N4 Co1 N1 92.7(2) . . ?
N4 Co1 N2 88.2(2) . 1_455 ?
N6 Co1 N1 91.13(19) 2_546 . ?
N6 Co1 N2 89.9(2) 2_546 1_455 ?
N6 Co1 N4 91.2(2) 2_546 . ?
N6 Co1 N8 88.5(2) 2_546 2_556 ?
N8 Co1 N1 87.1(2) 2_556 . ?
N8 Co1 N2 92.0(2) 2_556 1_455 ?
N8 Co1 N4 179.6(2) 2_556 . ?
N20 Fe1 N22 88.6(2) . . ?
N20 Fe1 N24 90.0(2) . . ?
N24 Fe1 N22 87.1(2) . . ?
C4 Fe1 N20 92.0(2) . . ?
C4 Fe1 N22 90.5(2) . . ?
C4 Fe1 N24 176.9(2) . . ?
C5 Fe1 N20 89.9(3) . . ?
C5 Fe1 N22 178.6(3) . . ?
C5 Fe1 N24 92.7(3) . . ?
C5 Fe1 C4 89.8(3) . . ?
C5 Fe1 C8 90.6(3) . . ?
C8 Fe1 N20 177.9(2) . . ?
C8 Fe1 N22 90.8(2) . . ?
C8 Fe1 N24 92.0(2) . . ?
C8 Fe1 C4 86.0(3) . . ?
N13 Fe2 N16 87.8(2) . . ?
N13 Fe2 N17 89.7(2) . . ?
N17 Fe2 N16 88.1(2) . . ?
C3 Fe2 N13 176.7(2) . . ?
C3 Fe2 N16 93.2(2) . . ?
C3 Fe2 N17 93.5(2) . . ?
C3 Fe2 C6 85.8(3) . . ?
C3 Fe2 C7 87.6(3) . . ?
C6 Fe2 N13 91.1(2) . . ?
C6 Fe2 N16 90.9(2) . . ?
C6 Fe2 N17 178.8(2) . . ?
C6 Fe2 C7 89.6(3) . . ?
C7 Fe2 N13 91.4(2) . . ?
C7 Fe2 N16 179.1(3) . . ?
C7 Fe2 N17 91.4(3) . . ?
C1 N1 Co1 127.1(4) . . ?
C12 N1 Co1 126.0(4) . . ?
C12 N1 C1 106.2(5) . . ?
N9 N2 Co1 125.1(4) . 1_655 ?
C2 N2 Co1 126.8(4) . 1_655 ?
C2 N2 N9 108.1(5) . . ?
C3 N3 Co1 175.1(5) . . ?
C4 N4 Co1 155.5(5) . . ?
C6 N6 Co1 171.4(5) . 2_556 ?
C8 N8 Co1 161.1(5) . 2_546 ?
C9 N9 N2 106.9(6) . . ?
C2 N10 N11 122.7(6) . . ?
C9 N10 N11 129.8(6) . . ?
C9 N10 C2 107.5(5) . . ?
N10 N11 H11 120.2 . . ?
C10 N11 N10 119.6(6) . . ?
C10 N11 H11 120.2 . . ?
C11 N12 C12 106.8(6) . . ?
N14 N13 Fe2 119.5(4) . . ?
C13 N13 Fe2 133.5(5) . . ?
C13 N13 N14 106.9(5) . . ?
N13 N14 B2 118.8(5) . . ?
C14 N14 N13 108.2(6) . . ?
C14 N14 B2 132.9(6) . . ?
N16 N15 B2 118.6(5) . . ?
C15 N15 N16 108.1(6) . . ?
C15 N15 B2 133.2(6) . . ?
N15 N16 Fe2 119.0(4) . . ?
C16 N16 Fe2 134.0(5) . . ?
C16 N16 N15 106.9(5) . . ?
N18 N17 Fe2 119.3(4) . . ?
C17 N17 Fe2 133.5(5) . . ?
C17 N17 N18 107.1(6) . . ?
N17 N18 B2 118.6(5) . . ?
C18 N18 N17 108.2(6) . . ?
C18 N18 B2 133.2(6) . . ?
N20 N19 C19 108.5(6) . . ?
N20 N19 B1 119.0(5) . . ?
C19 N19 B1 132.5(6) . . ?
N19 N20 Fe1 119.6(4) . . ?
C20 N20 Fe1 133.5(5) . . ?
C20 N20 N19 106.8(6) . . ?
N22 N21 B1 118.8(5) . . ?
C21 N21 N22 107.7(5) . . ?
C21 N21 B1 133.5(6) . . ?
N21 N22 Fe1 118.6(4) . . ?
C22 N22 Fe1 133.8(4) . . ?
C22 N22 N21 107.5(5) . . ?
N24 N23 B1 119.0(5) . . ?
C23 N23 N24 107.9(6) . . ?
C23 N23 B1 131.3(6) . . ?
N23 N24 Fe1 118.3(4) . . ?
C24 N24 Fe1 133.2(5) . . ?
C24 N24 N23 108.1(6) . . ?
N1 C1 H1 124.9 . . ?
C11 C1 N1 110.2(6) . . ?
C11 C1 H1 124.9 . . ?
N2 C2 N10 107.7(6) . . ?
N2 C2 H2 126.1 . . ?
N10 C2 H2 126.1 . . ?
N3 C3 Fe2 177.3(6) . . ?
N4 C4 Fe1 173.4(5) . . ?
N5 C5 Fe1 178.6(7) . . ?
N6 C6 Fe2 178.4(6) . . ?
N7 C7 Fe2 178.5(7) . . ?
N8 C8 Fe1 173.8(6) . . ?
N9 C9 N10 109.8(6) . . ?
N9 C9 H9 125.1 . . ?
N10 C9 H9 125.1 . . ?
N11 C10 H10 119.3 . . ?
N11 C10 C11 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
N12 C11 C10 126.9(6) . . ?
C1 C11 N12 107.1(5) . . ?
C1 C11 C10 126.0(6) . . ?
N1 C12 N12 109.7(6) . . ?
N1 C12 H12 125.1 . . ?
N12 C12 H12 125.1 . . ?
N13 C13 H13 125.0 . . ?
N13 C13 C29 109.9(7) . . ?
C29 C13 H13 125.0 . . ?
N14 C14 H14 125.5 . . ?
N14 C14 C29 109.1(7) . . ?
C29 C14 H14 125.5 . . ?
N15 C15 H15 125.5 . . ?
N15 C15 C28 109.0(6) . . ?
C28 C15 H15 125.5 . . ?
N16 C16 H16 125.4 . . ?
N16 C16 C28 109.2(7) . . ?
C28 C16 H16 125.4 . . ?
N17 C17 H17 124.8 . . ?
N17 C17 C30 110.5(7) . . ?
C30 C17 H17 124.8 . . ?
N18 C18 H18 125.6 . . ?
N18 C18 C30 108.8(7) . . ?
C30 C18 H18 125.6 . . ?
N19 C19 H19 126.0 . . ?
C27 C19 N19 108.1(7) . . ?
C27 C19 H19 126.0 . . ?
N20 C20 H20 125.1 . . ?
N20 C20 C27 109.8(7) . . ?
C27 C20 H20 125.1 . . ?
N21 C21 H21 125.2 . . ?
N21 C21 C26 109.5(6) . . ?
C26 C21 H21 125.2 . . ?
N22 C22 H22 125.0 . . ?
N22 C22 C26 110.0(6) . . ?
C26 C22 H22 125.0 . . ?
N23 C23 H23 124.6 . . ?
N23 C23 C25 110.8(7) . . ?
C25 C23 H23 124.6 . . ?
N24 C24 H24 125.9 . . ?
N24 C24 C25 108.1(7) . . ?
C25 C24 H24 125.9 . . ?
C23 C25 C24 104.9(7) . . ?
C23 C25 H25 127.5 . . ?
C24 C25 H25 127.5 . . ?
C21 C26 C22 105.3(6) . . ?
C21 C26 H26 127.4 . . ?
C22 C26 H26 127.4 . . ?
C19 C27 C20 106.8(7) . . ?
C19 C27 H27 126.6 . . ?
C20 C27 H27 126.6 . . ?
C15 C28 C16 106.7(7) . . ?
C15 C28 H28 126.7 . . ?
C16 C28 H28 126.7 . . ?
C13 C29 H29 127.1 . . ?
C14 C29 C13 105.9(7) . . ?
C14 C29 H29 127.1 . . ?
C17 C30 C18 105.4(7) . . ?
C17 C30 H30 127.3 . . ?
C18 C30 H30 127.3 . . ?
N19 B1 N21 108.0(6) . . ?
N19 B1 N23 108.0(6) . . ?
N19 B1 H1A 111.5 . . ?
N21 B1 N23 106.0(6) . . ?
N21 B1 H1A 111.5 . . ?
N23 B1 H1A 111.5 . . ?
N14 B2 H2A 111.6 . . ?
N15 B2 N14 106.8(6) . . ?
N15 B2 N18 106.4(6) . . ?
N15 B2 H2A 111.6 . . ?
N18 B2 N14 108.4(6) . . ?
N18 B2 H2A 111.6 . . ?

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 N1 C1 C11 -172.4(5) . . . . ?
Co1 N1 C12 N12 171.1(4) . . . . ?
Co1 N2 N9 C9 -174.8(5) 1_655 . . . ?
Co1 N2 C2 N10 174.9(4) 1_655 . . . ?
Fe1 N20 C20 C27 -177.2(5) . . . . ?
Fe1 N22 C22 C26 -175.4(5) . . . . ?
Fe1 N24 C24 C25 169.9(5) . . . . ?
Fe2 N13 N14 C14 178.2(4) . . . . ?
Fe2 N13 N14 B2 1.8(8) . . . . ?
Fe2 N13 C13 C29 -177.5(5) . . . . ?
Fe2 N16 C16 C28 -177.7(5) . . . . ?
Fe2 N17 N18 C18 -177.0(5) . . . . ?
Fe2 N17 N18 B2 0.7(8) . . . . ?
Fe2 N17 C17 C30 177.0(6) . . . . ?
N1 C1 C11 N12 2.7(8) . . . . ?
N1 C1 C11 C10 -179.1(6) . . . . ?
N2 N9 C9 N10 -1.3(9) . . . . ?
N9 N2 C2 N10 -1.8(8) . . . . ?
N10 N11 C10 C11 -178.6(6) . . . . ?
N11 N10 C2 N2 -178.4(6) . . . . ?
N11 N10 C9 N9 179.6(7) . . . . ?
N11 C10 C11 N12 0.8(11) . . . . ?
N11 C10 C11 C1 -176.9(7) . . . . ?
N13 N14 C14 C29 -0.5(8) . . . . ?
N13 N14 B2 N15 56.7(8) . . . . ?
N13 N14 B2 N18 -57.6(8) . . . . ?
N13 C13 C29 C14 0.0(9) . . . . ?
N14 N13 C13 C29 -0.3(8) . . . . ?
N14 C14 C29 C13 0.3(9) . . . . ?
N15 N16 C16 C28 0.3(8) . . . . ?
N15 C15 C28 C16 -1.6(9) . . . . ?
N16 N15 C15 C28 1.9(8) . . . . ?
N16 N15 B2 N14 -57.2(7) . . . . ?
N16 N15 B2 N18 58.4(7) . . . . ?
N16 C16 C28 C15 0.8(9) . . . . ?
N17 N18 C18 C30 -0.4(9) . . . . ?
N17 N18 B2 N14 55.8(8) . . . . ?
N17 N18 B2 N15 -58.8(8) . . . . ?
N17 C17 C30 C18 -1.4(9) . . . . ?
N18 N17 C17 C30 1.2(8) . . . . ?
N18 C18 C30 C17 1.1(10) . . . . ?
N19 N20 C20 C27 -0.5(8) . . . . ?
N19 C19 C27 C20 -1.9(9) . . . . ?
N20 N19 C19 C27 1.7(8) . . . . ?
N20 N19 B1 N21 58.1(8) . . . . ?
N20 N19 B1 N23 -56.1(7) . . . . ?
N20 C20 C27 C19 1.5(10) . . . . ?
N21 N22 C22 C26 0.2(8) . . . . ?
N21 C21 C26 C22 0.3(8) . . . . ?
N22 N21 C21 C26 -0.1(8) . . . . ?
N22 N21 B1 N19 -56.0(8) . . . . ?
N22 N21 B1 N23 59.5(8) . . . . ?
N22 C22 C26 C21 -0.3(8) . . . . ?
N23 N24 C24 C25 -1.8(8) . . . . ?
N23 C23 C25 C24 0.5(9) . . . . ?
N24 N23 C23 C25 -1.6(9) . . . . ?
N24 N23 B1 N19 59.6(8) . . . . ?
N24 N23 B1 N21 -55.9(8) . . . . ?
N24 C24 C25 C23 0.8(9) . . . . ?
C1 N1 C12 N12 0.7(8) . . . . ?
C2 N2 N9 C9 1.9(8) . . . . ?
C2 N10 N11 C10 173.8(7) . . . . ?
C2 N10 C9 N9 0.2(9) . . . . ?
C9 N10 N11 C10 -5.5(11) . . . . ?
C9 N10 C2 N2 1.0(8) . . . . ?
C11 N12 C12 N1 1.0(8) . . . . ?
C12 N1 C1 C11 -2.1(8) . . . . ?
C12 N12 C11 C1 -2.2(8) . . . . ?
C12 N12 C11 C10 179.6(7) . . . . ?
C13 N13 N14 C14 0.5(7) . . . . ?
C13 N13 N14 B2 -175.9(6) . . . . ?
C14 N14 B2 N15 -118.6(8) . . . . ?
C14 N14 B2 N18 127.1(8) . . . . ?
C15 N15 N16 Fe2 177.0(4) . . . . ?
C15 N15 N16 C16 -1.4(7) . . . . ?
C15 N15 B2 N14 126.2(8) . . . . ?
C15 N15 B2 N18 -118.1(8) . . . . ?
C17 N17 N18 C18 -0.4(8) . . . . ?
C17 N17 N18 B2 177.3(6) . . . . ?
C18 N18 B2 N14 -127.2(8) . . . . ?
C18 N18 B2 N15 118.2(8) . . . . ?
C19 N19 N20 Fe1 176.5(5) . . . . ?
C19 N19 N20 C20 -0.8(7) . . . . ?
C19 N19 B1 N21 -119.0(8) . . . . ?
C19 N19 B1 N23 126.8(8) . . . . ?
C21 N21 N22 Fe1 176.4(4) . . . . ?
C21 N21 N22 C22 -0.1(7) . . . . ?
C21 N21 B1 N19 126.7(8) . . . . ?
C21 N21 B1 N23 -117.8(8) . . . . ?
C23 N23 N24 Fe1 -171.0(5) . . . . ?
C23 N23 N24 C24 2.1(8) . . . . ?
C23 N23 B1 N19 -137.8(7) . . . . ?
C23 N23 B1 N21 106.7(8) . . . . ?
B1 N19 N20 Fe1 -1.2(8) . . . . ?
B1 N19 N20 C20 -178.5(6) . . . . ?
B1 N19 C19 C27 179.0(7) . . . . ?
B1 N21 N22 Fe1 -1.6(8) . . . . ?
B1 N21 N22 C22 -178.0(6) . . . . ?
B1 N21 C21 C26 177.4(7) . . . . ?
B1 N23 N24 Fe1 -4.7(8) . . . . ?
B1 N23 N24 C24 168.5(6) . . . . ?
B1 N23 C23 C25 -165.7(7) . . . . ?
B2 N14 C14 C29 175.2(7) . . . . ?
B2 N15 N16 Fe2 -0.3(7) . . . . ?
B2 N15 N16 C16 -178.7(6) . . . . ?
B2 N15 C15 C28 178.7(7) . . . . ?
B2 N18 C18 C30 -177.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_21jan30e2_0m
_database_code_depnum_ccdc_archive 'CCDC 2160262'
loop_
_audit_author_name
_audit_author_address
'Qiang LIU'
;DLUT
China
;
_audit_update_record             
;
2022-03-20 deposited with the CCDC.	2022-08-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H25 B2 Co Fe2 N24, C O, 3(O)'
_chemical_formula_sum            'C31 H25 B2 Co Fe2 N24 O4'
_chemical_formula_weight         990.00
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.7234(6)
_cell_length_b                   13.8376(8)
_cell_length_c                   27.9557(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.839(2)
_cell_angle_gamma                90
_cell_volume                     4532.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7052
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1371 before and 0.0530 after correction. The Ratio of minimum to maximum transmission is 0.6438. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37680
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6748
_reflns_number_total             9268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.676
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.060
_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)+(0.0999P)²+12.3764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Others
 Fixed Sof: O1(0.5) C32(0.5) O2(0.5) C31(0.5) O6(0.5) O4(0.5)
3.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.25798(5) 0.55391(4) 0.74679(2) 0.01927(17) Uani 1 1 d . . . . .
Fe1 Fe 0.07837(5) 0.30539(5) 0.65096(2) 0.02251(18) Uani 1 1 d . . . . .
Fe2 Fe 0.21047(5) 0.80953(5) 0.62492(2) 0.02154(18) Uani 1 1 d . . . . .
N1 N 0.4177(3) 0.5520(3) 0.73233(14) 0.0226(8) Uani 1 1 d . . . . .
N2 N 1.0971(3) 0.5574(3) 0.76062(14) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.2332(3) 0.6512(3) 0.70017(14) 0.0233(8) Uani 1 1 d . . . . .
N4 N 0.2257(3) 0.4580(3) 0.70012(14) 0.0233(8) Uani 1 1 d . . . . .
N5 N 0.2267(5) 0.2961(4) 0.56339(18) 0.0451(12) Uani 1 1 d . . . . .
N6 N 0.2189(3) 0.9563(3) 0.70649(14) 0.0221(8) Uani 1 1 d . . . . .
N7 N 0.4712(4) 0.8094(3) 0.62037(17) 0.0363(10) Uani 1 1 d . . . . .
N8 N 0.2085(3) 0.1493(3) 0.70632(14) 0.0232(8) Uani 1 1 d . . . . .
N9 N 1.0579(4) 0.5484(4) 0.80494(17) 0.0386(11) Uani 1 1 d . . . . .
N10 N 0.9126(3) 0.5599(3) 0.75437(17) 0.0346(10) Uani 1 1 d . . . . .
N11 N 0.8025(4) 0.5648(4) 0.73217(17) 0.0380(11) Uani 1 1 d . . . . .
N12 N 0.5729(4) 0.5664(4) 0.69199(17) 0.0403(11) Uani 1 1 d . . . . .
N13 N 0.2037(3) 0.9157(3) 0.57860(14) 0.0268(9) Uani 1 1 d . . . . .
N14 N 0.1322(4) 0.9101(3) 0.53965(15) 0.0303(9) Uani 1 1 d . . . . .
N15 N -0.0142(3) 0.8123(3) 0.57968(16) 0.0294(9) Uani 1 1 d . . . . .
N16 N 0.0421(3) 0.8068(3) 0.62254(15) 0.0262(9) Uani 1 1 d . . . . .
N17 N 0.2074(3) 0.7174(3) 0.57113(15) 0.0285(9) Uani 1 1 d . . . . .
N18 N 0.1338(4) 0.7314(3) 0.53329(15) 0.0300(9) Uani 1 1 d . . . . .
N19 N -0.1311(3) 0.4054(3) 0.62133(15) 0.0299(9) Uani 1 1 d . . . . .
N20 N -0.0157(3) 0.4084(3) 0.61931(14) 0.0275(9) Uani 1 1 d . . . . .
N21 N -0.1403(3) 0.3201(3) 0.69926(16) 0.0290(9) Uani 1 1 d . . . . .
N22 N -0.0249(3) 0.3143(3) 0.70676(15) 0.0261(9) Uani 1 1 d . . . . .
N23 N -0.1456(3) 0.2266(3) 0.62467(15) 0.0309(9) Uani 1 1 d . . . . .
N24 N -0.0314(3) 0.2072(3) 0.62460(15) 0.0275(9) Uani 1 1 d . . . . .
C1 C 0.5079(4) 0.5459(4) 0.76314(18) 0.0276(10) Uani 1 1 d . . . . .
H1 H 0.504220 0.537103 0.796754 0.033 Uiso 1 1 calc R U . . .
C2 C 1.0095(4) 0.5646(4) 0.72955(19) 0.0282(10) Uani 1 1 d . . . . .
H2 H 1.014030 0.571877 0.695872 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2224(4) 0.7095(3) 0.67157(16) 0.0223(9) Uani 1 1 d . . . . .
C4 C 0.1736(4) 0.3985(3) 0.67971(16) 0.0223(9) Uani 1 1 d . . . . .
C5 C 0.1707(4) 0.2982(4) 0.59618(19) 0.0305(11) Uani 1 1 d . . . . .
C6 C 0.2152(4) 0.9003(3) 0.67662(16) 0.0222(9) Uani 1 1 d . . . . .
C7 C 0.3737(4) 0.8106(3) 0.62368(17) 0.0258(10) Uani 1 1 d . . . . .
C8 C 0.1629(4) 0.2082(3) 0.68326(16) 0.0227(9) Uani 1 1 d . . . . .
C9 C 0.9443(4) 0.5491(4) 0.80067(18) 0.0303(11) Uani 1 1 d . . . . .
H9 H 0.893632 0.542927 0.826353 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7167(4) 0.5516(4) 0.75904(18) 0.0281(10) Uani 1 1 d . . . . .
H10 H 0.728506 0.540212 0.792345 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6043(4) 0.5544(3) 0.73849(17) 0.0236(9) Uani 1 1 d . . . . .
C12 C 0.4589(4) 0.5637(4) 0.68848(17) 0.0274(10) Uani 1 1 d . . . . .
H12 H 0.414357 0.569144 0.659623 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2607(4) 0.9995(4) 0.57529(19) 0.0337(11) Uani 1 1 d . . . . .
H13 H 0.317344 1.021942 0.597683 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1450(5) 0.9902(4) 0.5125(2) 0.0381(12) Uani 1 1 d . . . . .
H14 H 0.105114 1.003361 0.483111 0.046 Uiso 1 1 calc R U . . .
C15 C -0.1261(4) 0.8029(4) 0.5863(2) 0.0389(13) Uani 1 1 d . . . . .
H15 H -0.184095 0.803242 0.561746 0.047 Uiso 1 1 calc R U . . .
C16 C -0.0362(4) 0.7958(4) 0.6559(2) 0.0351(12) Uani 1 1 d . . . . .
H16 H -0.020250 0.790874 0.689381 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2656(4) 0.6367(4) 0.5620(2) 0.0343(12) Uani 1 1 d . . . . .
H17 H 0.323770 0.609821 0.582349 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1444(5) 0.6597(4) 0.50113(19) 0.0372(12) Uani 1 1 d . . . . .
H18 H 0.101480 0.653257 0.471893 0.045 Uiso 1 1 calc R U . . .
C19 C -0.1745(5) 0.4860(4) 0.6002(2) 0.0403(13) Uani 1 1 d . . . . .
H19 H -0.253234 0.501859 0.597182 0.048 Uiso 1 1 calc R U . . .
C20 C 0.0107(5) 0.4887(4) 0.5963(2) 0.0364(12) Uani 1 1 d . . . . .
H20 H 0.085924 0.508336 0.589184 0.044 Uiso 1 1 calc R U . . .
C21 C -0.1922(4) 0.3189(4) 0.74140(19) 0.0325(11) Uani 1 1 d . . . . .
H21 H -0.272281 0.321064 0.745573 0.039 Uiso 1 1 calc R U . . .
C22 C -0.0063(4) 0.3109(3) 0.75414(18) 0.0281(10) Uani 1 1 d . . . . .
H22 H 0.066758 0.307033 0.769728 0.034 Uiso 1 1 calc R U . . .
C23 C -0.2035(5) 0.1442(4) 0.61379(19) 0.0381(13) Uani 1 1 d . . . . .
H23 H -0.284259 0.138201 0.611783 0.046 Uiso 1 1 calc R U . . .
C24 C -0.0200(5) 0.1144(4) 0.61249(18) 0.0332(11) Uani 1 1 d . . . . .
H24 H 0.050864 0.082396 0.608725 0.040 Uiso 1 1 calc R U . . .
C25 C -0.1275(5) 0.0712(4) 0.6061(2) 0.0400(13) Uani 1 1 d . . . . .
H25 H -0.143959 0.005722 0.598275 0.048 Uiso 1 1 calc R U . . .
C26 C -0.1100(5) 0.3139(4) 0.7775(2) 0.0347(12) Uani 1 1 d . . . . .
H26 H -0.121140 0.312802 0.810976 0.042 Uiso 1 1 calc R U . . .
C27 C -0.0884(5) 0.5403(4) 0.5839(2) 0.0436(14) Uani 1 1 d . . . . .
H27 H -0.093887 0.600491 0.567684 0.052 Uiso 1 1 calc R U . . .
C28 C -0.1436(5) 0.7928(4) 0.6343(2) 0.0446(14) Uani 1 1 d . . . . .
H28 H -0.214429 0.785363 0.649476 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2242(5) 1.0486(4) 0.5340(2) 0.0408(13) Uani 1 1 d . . . . .
H29 H 0.249362 1.109893 0.523308 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2281(5) 0.5975(4) 0.5180(2) 0.0406(13) Uani 1 1 d . . . . .
H30 H 0.254692 0.540438 0.503035 0.049 Uiso 1 1 calc R U . . .
B1 B -0.1870(5) 0.3204(5) 0.6469(2) 0.0325(13) Uani 1 1 d . . . . .
H1A H -0.272127 0.325170 0.645231 0.039 Uiso 1 1 calc R U . . .
B2 B 0.0558(5) 0.8200(4) 0.5338(2) 0.0332(13) Uani 1 1 d . . . . .
H2A H 0.005398 0.823708 0.504365 0.040 Uiso 1 1 calc R U . . .
O1 O 0.5393(7) 1.1116(7) 0.5530(3) 0.053(2) Uiso 0.5 1 d . . P . .
O5 O 0.6274(5) 0.9655(5) 0.6047(2) 0.0822(17) Uiso 1 1 d . . . . .
C32 C 0.5695(12) 1.1575(11) 0.5094(5) 0.055(3) Uiso 0.5 1 d . . P . .
O2 O 0.3723(7) 0.3785(6) 0.5001(3) 0.0444(19) Uiso 0.5 1 d . . P . .
C31 C 0.4621(15) 0.4064(13) 0.5350(6) 0.075(5) Uiso 0.5 1 d . . P . .
O3 O 0.3905(5) 0.3577(5) 0.4015(2) 0.0804(16) Uiso 1 1 d . . . . .
O6 O 0.4747(9) 1.3054(8) 0.7188(4) 0.069(3) Uiso 0.5 1 d . . P . .
O4 O 0.4221(8) 1.2111(7) 0.6202(3) 0.055(2) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.928(4) . ?
Co1 N2 1.938(4) 1_455 ?
Co1 N3 1.889(4) . ?
Co1 N4 1.891(4) . ?
Co1 N6 1.892(4) 2_546 ?
Co1 N8 1.893(4) 2_556 ?
Fe1 N20 1.992(4) . ?
Fe1 N22 2.009(4) . ?
Fe1 N24 1.996(4) . ?
Fe1 C4 1.869(5) . ?
Fe1 C5 1.906(5) . ?
Fe1 C8 1.883(5) . ?
Fe2 N13 1.958(4) . ?
Fe2 N16 1.973(4) . ?
Fe2 N17 1.971(4) . ?
Fe2 C3 1.904(5) . ?
Fe2 C6 1.914(5) . ?
Fe2 C7 1.915(5) . ?
N1 C1 1.345(6) . ?
N1 C12 1.342(6) . ?
N2 N9 1.341(6) . ?
N2 C2 1.328(6) . ?
N3 C3 1.140(6) . ?
N4 C4 1.163(6) . ?
N5 C5 1.145(7) . ?
N6 C6 1.139(6) . ?
N7 C7 1.150(7) . ?
N8 C8 1.159(6) . ?
N9 C9 1.334(6) . ?
N10 N11 1.416(6) . ?
N10 C2 1.351(6) . ?
N10 C9 1.343(7) . ?
N11 C10 1.287(6) . ?
N12 C11 1.350(7) . ?
N12 C12 1.337(6) . ?
N13 N14 1.355(5) . ?
N13 C13 1.343(6) . ?
N14 C14 1.354(7) . ?
N14 B2 1.541(7) . ?
N15 N16 1.352(6) . ?
N15 C15 1.337(7) . ?
N15 B2 1.548(8) . ?
N16 C16 1.339(7) . ?
N17 N18 1.357(6) . ?
N17 C17 1.338(6) . ?
N18 C18 1.346(7) . ?
N18 B2 1.530(7) . ?
N19 N20 1.358(6) . ?
N19 C19 1.355(7) . ?
N19 B1 1.534(8) . ?
N20 C20 1.326(7) . ?
N21 N22 1.365(5) . ?
N21 C21 1.343(6) . ?
N21 B1 1.545(7) . ?
N22 C22 1.336(6) . ?
N23 N24 1.365(6) . ?
N23 C23 1.356(7) . ?
N23 B1 1.525(7) . ?
N24 C24 1.335(6) . ?
C1 H1 0.9500 . ?
C1 C11 1.347(6) . ?
C2 H2 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.422(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C29 1.394(7) . ?
C14 H14 0.9500 . ?
C14 C29 1.357(8) . ?
C15 H15 0.9500 . ?
C15 C28 1.372(9) . ?
C16 H16 0.9500 . ?
C16 C28 1.379(8) . ?
C17 H17 0.9500 . ?
C17 C30 1.402(7) . ?
C18 H18 0.9500 . ?
C18 C30 1.378(8) . ?
C19 H19 0.9500 . ?
C19 C27 1.348(9) . ?
C20 H20 0.9500 . ?
C20 C27 1.397(8) . ?
C21 H21 0.9500 . ?
C21 C26 1.374(8) . ?
C22 H22 0.9500 . ?
C22 C26 1.398(7) . ?
C23 H23 0.9500 . ?
C23 C25 1.369(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?
O1 C32 1.427(16) . ?
O2 C31 1.463(18) . ?

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
N1 Co1 N2 179.13(17) . 1_455 ?
N3 Co1 N1 89.63(16) . . ?
N3 Co1 N2 89.50(16) . 1_455 ?
N3 Co1 N4 90.07(17) . . ?
N3 Co1 N6 179.40(16) . 2_546 ?
N3 Co1 N8 90.28(17) . 2_556 ?
N4 Co1 N1 91.16(16) . . ?
N4 Co1 N2 88.88(16) . 1_455 ?
N4 Co1 N6 89.79(17) . 2_546 ?
N4 Co1 N8 179.49(17) . 2_556 ?
N6 Co1 N1 90.95(16) 2_546 . ?
N6 Co1 N2 89.92(16) 2_546 1_455 ?
N6 Co1 N8 89.87(17) 2_546 2_556 ?
N8 Co1 N1 88.47(16) 2_556 . ?
N8 Co1 N2 91.50(16) 2_556 1_455 ?
N20 Fe1 N22 87.86(17) . . ?
N20 Fe1 N24 88.97(17) . . ?
N24 Fe1 N22 86.03(17) . . ?
C4 Fe1 N20 90.69(18) . . ?
C4 Fe1 N22 89.43(18) . . ?
C4 Fe1 N24 175.46(18) . . ?
C4 Fe1 C5 92.0(2) . . ?
C4 Fe1 C8 89.33(19) . . ?
C5 Fe1 N20 90.05(19) . . ?
C5 Fe1 N22 177.5(2) . . ?
C5 Fe1 N24 92.52(19) . . ?
C8 Fe1 N20 177.40(18) . . ?
C8 Fe1 N22 89.55(18) . . ?
C8 Fe1 N24 90.81(18) . . ?
C8 Fe1 C5 92.5(2) . . ?
N13 Fe2 N16 88.44(17) . . ?
N13 Fe2 N17 88.93(17) . . ?
N17 Fe2 N16 88.17(17) . . ?
C3 Fe2 N13 177.35(18) . . ?
C3 Fe2 N16 93.49(18) . . ?
C3 Fe2 N17 92.95(18) . . ?
C3 Fe2 C6 87.73(19) . . ?
C3 Fe2 C7 88.08(19) . . ?
C6 Fe2 N13 90.37(18) . . ?
C6 Fe2 N16 92.45(18) . . ?
C6 Fe2 N17 179.05(19) . . ?
C6 Fe2 C7 90.21(19) . . ?
C7 Fe2 N13 90.07(18) . . ?
C7 Fe2 N16 176.96(19) . . ?
C7 Fe2 N17 89.15(19) . . ?
C1 N1 Co1 128.0(3) . . ?
C12 N1 Co1 124.8(3) . . ?
C12 N1 C1 107.1(4) . . ?
N9 N2 Co1 123.1(3) . 1_655 ?
C2 N2 Co1 127.5(3) . 1_655 ?
C2 N2 N9 109.3(4) . . ?
C3 N3 Co1 177.5(4) . . ?
C4 N4 Co1 157.7(4) . . ?
C6 N6 Co1 173.1(4) . 2_556 ?
C8 N8 Co1 163.2(4) . 2_546 ?
C9 N9 N2 106.7(4) . . ?
C2 N10 N11 122.8(4) . . ?
C9 N10 N11 130.3(4) . . ?
C9 N10 C2 106.9(4) . . ?
C10 N11 N10 117.1(5) . . ?
C12 N12 C11 107.9(4) . . ?
N14 N13 Fe2 120.0(3) . . ?
C13 N13 Fe2 133.1(3) . . ?
C13 N13 N14 106.8(4) . . ?
N13 N14 B2 118.2(4) . . ?
C14 N14 N13 109.1(4) . . ?
C14 N14 B2 132.7(4) . . ?
N16 N15 B2 118.7(4) . . ?
C15 N15 N16 109.0(4) . . ?
C15 N15 B2 132.1(5) . . ?
N15 N16 Fe2 119.3(3) . . ?
C16 N16 Fe2 133.3(4) . . ?
C16 N16 N15 107.3(4) . . ?
N18 N17 Fe2 119.9(3) . . ?
C17 N17 Fe2 133.5(4) . . ?
C17 N17 N18 106.6(4) . . ?
N17 N18 B2 118.1(4) . . ?
C18 N18 N17 110.2(4) . . ?
C18 N18 B2 131.6(4) . . ?
N20 N19 B1 118.9(4) . . ?
C19 N19 N20 108.5(4) . . ?
C19 N19 B1 132.5(4) . . ?
N19 N20 Fe1 119.9(3) . . ?
C20 N20 Fe1 133.0(4) . . ?
C20 N20 N19 107.1(4) . . ?
N22 N21 B1 117.7(4) . . ?
C21 N21 N22 109.8(4) . . ?
C21 N21 B1 132.4(4) . . ?
N21 N22 Fe1 120.2(3) . . ?
C22 N22 Fe1 133.2(3) . . ?
C22 N22 N21 106.5(4) . . ?
N24 N23 B1 119.5(4) . . ?
C23 N23 N24 108.6(4) . . ?
C23 N23 B1 130.0(4) . . ?
N23 N24 Fe1 119.1(3) . . ?
C24 N24 Fe1 132.8(4) . . ?
C24 N24 N23 107.2(4) . . ?
N1 C1 H1 125.6 . . ?
N1 C1 C11 108.8(4) . . ?
C11 C1 H1 125.6 . . ?
N2 C2 N10 107.8(4) . . ?
N2 C2 H2 126.1 . . ?
N10 C2 H2 126.1 . . ?
N3 C3 Fe2 177.4(4) . . ?
N4 C4 Fe1 174.4(4) . . ?
N5 C5 Fe1 178.4(5) . . ?
N6 C6 Fe2 178.1(4) . . ?
N7 C7 Fe2 176.2(5) . . ?
N8 C8 Fe1 174.1(4) . . ?
N9 C9 N10 109.3(4) . . ?
N9 C9 H9 125.3 . . ?
N10 C9 H9 125.3 . . ?
N11 C10 H10 120.3 . . ?
N11 C10 C11 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
N12 C11 C10 127.8(4) . . ?
C1 C11 N12 107.2(4) . . ?
C1 C11 C10 125.0(5) . . ?
N1 C12 H12 125.5 . . ?
N12 C12 N1 109.0(4) . . ?
N12 C12 H12 125.5 . . ?
N13 C13 H13 125.1 . . ?
N13 C13 C29 109.7(5) . . ?
C29 C13 H13 125.1 . . ?
N14 C14 H14 125.5 . . ?
N14 C14 C29 109.0(5) . . ?
C29 C14 H14 125.5 . . ?
N15 C15 H15 125.6 . . ?
N15 C15 C28 108.8(5) . . ?
C28 C15 H15 125.6 . . ?
N16 C16 H16 125.2 . . ?
N16 C16 C28 109.6(5) . . ?
C28 C16 H16 125.2 . . ?
N17 C17 H17 125.0 . . ?
N17 C17 C30 110.1(5) . . ?
C30 C17 H17 125.0 . . ?
N18 C18 H18 125.9 . . ?
N18 C18 C30 108.2(5) . . ?
C30 C18 H18 125.9 . . ?
N19 C19 H19 125.3 . . ?
C27 C19 N19 109.4(5) . . ?
C27 C19 H19 125.3 . . ?
N20 C20 H20 124.9 . . ?
N20 C20 C27 110.1(5) . . ?
C27 C20 H20 124.9 . . ?
N21 C21 H21 125.7 . . ?
N21 C21 C26 108.5(4) . . ?
C26 C21 H21 125.7 . . ?
N22 C22 H22 124.9 . . ?
N22 C22 C26 110.2(4) . . ?
C26 C22 H22 124.9 . . ?
N23 C23 H23 125.3 . . ?
N23 C23 C25 109.4(5) . . ?
C25 C23 H23 125.3 . . ?
N24 C24 H24 124.9 . . ?
N24 C24 C25 110.2(5) . . ?
C25 C24 H24 124.9 . . ?
C23 C25 C24 104.6(5) . . ?
C23 C25 H25 127.7 . . ?
C24 C25 H25 127.7 . . ?
C21 C26 C22 105.0(5) . . ?
C21 C26 H26 127.5 . . ?
C22 C26 H26 127.5 . . ?
C19 C27 C20 104.9(5) . . ?
C19 C27 H27 127.5 . . ?
C20 C27 H27 127.5 . . ?
C15 C28 C16 105.3(5) . . ?
C15 C28 H28 127.4 . . ?
C16 C28 H28 127.4 . . ?
C13 C29 H29 127.3 . . ?
C14 C29 C13 105.3(5) . . ?
C14 C29 H29 127.3 . . ?
C17 C30 H30 127.5 . . ?
C18 C30 C17 104.9(5) . . ?
C18 C30 H30 127.5 . . ?
N19 B1 N21 107.5(4) . . ?
N19 B1 H1A 111.6 . . ?
N21 B1 H1A 111.6 . . ?
N23 B1 N19 108.4(4) . . ?
N23 B1 N21 106.0(4) . . ?
N23 B1 H1A 111.6 . . ?
N14 B2 N15 106.9(4) . . ?
N14 B2 H2A 111.8 . . ?
N15 B2 H2A 111.8 . . ?
N18 B2 N14 107.7(4) . . ?
N18 B2 N15 106.7(4) . . ?
N18 B2 H2A 111.8 . . ?

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 N1 C1 C11 -175.3(3) . . . . ?
Co1 N1 C12 N12 174.9(3) . . . . ?
Co1 N2 N9 C9 -176.8(4) 1_655 . . . ?
Co1 N2 C2 N10 177.2(3) 1_655 . . . ?
Fe1 N20 C20 C27 -175.4(4) . . . . ?
Fe1 N22 C22 C26 -175.9(4) . . . . ?
Fe1 N24 C24 C25 166.4(4) . . . . ?
Fe2 N13 N14 C14 -178.3(3) . . . . ?
Fe2 N13 N14 B2 1.3(6) . . . . ?
Fe2 N13 C13 C29 178.6(4) . . . . ?
Fe2 N16 C16 C28 -175.8(4) . . . . ?
Fe2 N17 N18 C18 -179.0(3) . . . . ?
Fe2 N17 N18 B2 0.5(6) . . . . ?
Fe2 N17 C17 C30 179.2(4) . . . . ?
N1 Co1 N4 C4 165.4(10) . . . . ?
N1 C1 C11 N12 0.4(6) . . . . ?
N1 C1 C11 C10 179.9(4) . . . . ?
N2 Co1 N4 C4 -15.5(10) 1_455 . . . ?
N2 N9 C9 N10 -0.9(6) . . . . ?
N3 Co1 N4 C4 -105.0(10) . . . . ?
N6 Co1 N4 C4 74.5(10) 2_546 . . . ?
N9 N2 C2 N10 -0.2(6) . . . . ?
N10 N11 C10 C11 -179.1(4) . . . . ?
N11 N10 C2 N2 -179.6(4) . . . . ?
N11 N10 C9 N9 180.0(5) . . . . ?
N11 C10 C11 N12 2.4(8) . . . . ?
N11 C10 C11 C1 -176.9(5) . . . . ?
N13 N14 C14 C29 -0.7(6) . . . . ?
N13 N14 B2 N15 56.3(6) . . . . ?
N13 N14 B2 N18 -58.0(6) . . . . ?
N13 C13 C29 C14 -1.1(6) . . . . ?
N14 N13 C13 C29 0.7(6) . . . . ?
N14 C14 C29 C13 1.1(6) . . . . ?
N15 N16 C16 C28 0.9(6) . . . . ?
N15 C15 C28 C16 -0.5(6) . . . . ?
N16 N15 C15 C28 1.0(6) . . . . ?
N16 N15 B2 N14 -57.3(5) . . . . ?
N16 N15 B2 N18 57.7(5) . . . . ?
N16 C16 C28 C15 -0.2(6) . . . . ?
N17 N18 C18 C30 -0.7(6) . . . . ?
N17 N18 B2 N14 56.6(6) . . . . ?
N17 N18 B2 N15 -57.9(6) . . . . ?
N17 C17 C30 C18 0.3(6) . . . . ?
N18 N17 C17 C30 -0.7(6) . . . . ?
N18 C18 C30 C17 0.3(6) . . . . ?
N19 N20 C20 C27 1.4(6) . . . . ?
N19 C19 C27 C20 0.0(7) . . . . ?
N20 N19 C19 C27 0.8(6) . . . . ?
N20 N19 B1 N21 59.1(6) . . . . ?
N20 N19 B1 N23 -55.1(6) . . . . ?
N20 C20 C27 C19 -0.9(7) . . . . ?
N21 N22 C22 C26 0.4(6) . . . . ?
N21 C21 C26 C22 -0.8(6) . . . . ?
N22 N21 C21 C26 1.1(6) . . . . ?
N22 N21 B1 N19 -57.1(5) . . . . ?
N22 N21 B1 N23 58.7(6) . . . . ?
N22 C22 C26 C21 0.3(6) . . . . ?
N23 N24 C24 C25 -2.1(6) . . . . ?
N23 C23 C25 C24 -0.7(6) . . . . ?
N24 N23 C23 C25 -0.6(6) . . . . ?
N24 N23 B1 N19 57.9(6) . . . . ?
N24 N23 B1 N21 -57.2(6) . . . . ?
N24 C24 C25 C23 1.7(6) . . . . ?
C1 N1 C12 N12 -1.0(6) . . . . ?
C2 N2 N9 C9 0.7(6) . . . . ?
C2 N10 N11 C10 174.5(5) . . . . ?
C2 N10 C9 N9 0.8(6) . . . . ?
C9 N10 N11 C10 -4.5(8) . . . . ?
C9 N10 C2 N2 -0.4(6) . . . . ?
C11 N12 C12 N1 1.2(6) . . . . ?
C12 N1 C1 C11 0.4(6) . . . . ?
C12 N12 C11 C1 -1.0(6) . . . . ?
C12 N12 C11 C10 179.6(5) . . . . ?
C13 N13 N14 C14 0.0(5) . . . . ?
C13 N13 N14 B2 179.6(4) . . . . ?
C14 N14 B2 N15 -124.2(6) . . . . ?
C14 N14 B2 N18 121.5(6) . . . . ?
C15 N15 N16 Fe2 176.0(3) . . . . ?
C15 N15 N16 C16 -1.2(5) . . . . ?
C15 N15 B2 N14 128.1(5) . . . . ?
C15 N15 B2 N18 -116.8(6) . . . . ?
C17 N17 N18 C18 0.9(6) . . . . ?
C17 N17 N18 B2 -179.6(5) . . . . ?
C18 N18 B2 N14 -124.0(6) . . . . ?
C18 N18 B2 N15 121.5(6) . . . . ?
C19 N19 N20 Fe1 175.9(3) . . . . ?
C19 N19 N20 C20 -1.3(6) . . . . ?
C19 N19 B1 N21 -118.0(6) . . . . ?
C19 N19 B1 N23 127.8(6) . . . . ?
C21 N21 N22 Fe1 175.9(3) . . . . ?
C21 N21 N22 C22 -0.9(5) . . . . ?
C21 N21 B1 N19 127.4(5) . . . . ?
C21 N21 B1 N23 -116.8(6) . . . . ?
C23 N23 N24 Fe1 -168.7(3) . . . . ?
C23 N23 N24 C24 1.6(6) . . . . ?
C23 N23 B1 N19 -139.7(5) . . . . ?
C23 N23 B1 N21 105.1(6) . . . . ?
B1 N19 N20 Fe1 -1.8(6) . . . . ?
B1 N19 N20 C20 -179.0(4) . . . . ?
B1 N19 C19 C27 178.1(5) . . . . ?
B1 N21 N22 Fe1 -0.5(6) . . . . ?
B1 N21 N22 C22 -177.3(4) . . . . ?
B1 N21 C21 C26 176.8(5) . . . . ?
B1 N23 N24 Fe1 -2.9(6) . . . . ?
B1 N23 N24 C24 167.5(5) . . . . ?
B1 N23 C23 C25 -164.4(5) . . . . ?
B2 N14 C14 C29 179.8(5) . . . . ?
B2 N15 N16 Fe2 0.3(5) . . . . ?
B2 N15 N16 C16 -176.9(4) . . . . ?
B2 N15 C15 C28 176.0(5) . . . . ?
B2 N18 C18 C30 179.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2160263'
loop_
_audit_author_name
_audit_author_address
'Qiang LIU'
;DLUT
China
;
_audit_update_record             
;
2022-03-20 deposited with the CCDC.	2022-08-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 B2 Co Fe2 N28, 4(O)'
_chemical_formula_sum            'C36 H29 B2 Co Fe2 N28 O4'
_chemical_formula_weight         1110.12
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1414(15)
_cell_length_b                   14.1379(17)
_cell_length_c                   14.5464(17)
_cell_angle_alpha                84.704(4)
_cell_angle_beta                 81.780(4)
_cell_angle_gamma                87.586(4)
_cell_volume                     2459.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6945
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0739 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.6691. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6742
_reflns_number_total             11260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         11260
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.1400
_refine_ls_restrained_S_all      1.111
_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)+(0.0701P)²+33.3528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2930
_refine_ls_wR_factor_ref         0.3215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C11 \\sim N1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1 \\sim N1 \\sim N4 \\sim N9 \\sim C4 \\sim C37: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
Uanis(C1D) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 N1, C10, C11, N12, C9, C1, N11, N29, N1A, C12, N30, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, N10, N31, C37, C4, N9, N1B, C1C, C1D, C1B, N38, C1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C11(0.5) H11(0.5) N12(0.5) C10(0.5) C1(0.5) H1(0.5) N1(0.5)
 C9(0.5) H9(0.5) N31(0.5) C4(0.5) H4(0.5) N4(0.5) N9(0.5) C37(0.5) H37(0.5)
 N10(0.5) N11(0.5) N29(0.5) N1A(0.5) C12(0.5) H12(0.5) N30(0.5) C1A(0.5)
 H1A(0.5) C1D(0.5) H1D(0.5) N38(0.5) C1C(0.5) C1B(0.5) H1B(0.5) N1B(0.5)
 C1E(0.5) H1E(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C32(H32), C19(H19), C33(H33), C13(H13), C31(H31),
 C29(H29), C26(H26), C16(H16), C25(H25), C17(H17), C28(H28), C27(H27), C30(H30),
  C22(H22), C15(H15), C34(H34), C18(H18), C14(H14), C35(H35), C36(H36),
 C24(H24), C23(H23), C11(H11), C1(H1), C9(H9), C4(H4), C37(H37), C12(H12),
 C1A(H1A), C1D(H1D), C1B(H1B), C1E(H1E)
5.b Fitted pentagon refined as free rotating group:
 N12(C10,C1,N1,C9), C4(N4,N9,C37,N10), N38(C1C,C1B,N1B,C1E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.0316(5) Uani 1 2 d S . P . .
Fe2 Fe 0.29378(12) 0.23882(10) 0.69725(11) 0.0331(4) Uani 1 1 d . . . . .
Fe1 Fe 0.40215(13) 0.72758(11) 0.75814(11) 0.0359(4) Uani 1 1 d . . . . .
N17 N 0.2166(7) 0.2490(6) 0.5876(6) 0.038(2) Uani 1 1 d . . . . .
N22 N 0.2483(7) 0.7413(7) 0.7332(6) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.1865(8) 0.1443(7) 0.7524(6) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.4549(8) 0.5915(7) 0.6053(7) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.4573(8) 0.3852(7) 0.5988(7) 0.052(3) Uani 1 1 d . . . . .
N14 N 0.0758(7) 0.1601(7) 0.7447(7) 0.044(2) Uani 1 1 d . . . . .
N15 N 0.1912(8) 0.3380(6) 0.7446(6) 0.042(2) Uani 1 1 d . . . . .
N5 N 0.4695(8) 0.8844(7) 0.6054(7) 0.046(2) Uani 1 1 d . . . . .
N21 N 0.1668(7) 0.7423(6) 0.8055(6) 0.040(2) Uani 1 1 d . . . . .
N18 N 0.1038(8) 0.2549(7) 0.5925(7) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.4359(9) 0.6413(8) 0.6631(9) 0.042(3) Uani 1 1 d . . . . .
N16 N 0.0826(8) 0.3375(6) 0.7373(7) 0.044(2) Uani 1 1 d . . . . .
N20 N -0.1435(11) 0.2511(11) 0.6250(9) 0.084(4) Uani 1 1 d . . . . .
C3 C 0.4012(9) 0.3304(8) 0.6392(8) 0.042(3) Uani 1 1 d . . . . .
C20 C 0.2573(10) 0.2510(8) 0.4942(8) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.332452 0.249033 0.470053 0.051 Uiso 1 1 calc R U . . .
N24 N 0.3672(9) 0.8174(7) 0.8536(7) 0.051(3) Uani 1 1 d . . . . .
C5 C 0.4461(9) 0.8256(8) 0.6626(8) 0.041(3) Uani 1 1 d . . . . .
N23 N 0.2702(8) 0.8097(7) 0.9191(6) 0.045(2) Uani 1 1 d . . . . .
N25 N 0.2606(9) 0.6343(8) 0.9181(7) 0.054(3) Uani 1 1 d . . . . .
N8 N 0.6454(11) 0.7009(12) 0.7914(11) 0.096(5) Uani 1 1 d . . . . .
C21 C 0.1695(12) 0.2563(10) 0.4404(9) 0.062(4) Uani 1 1 d . . . . .
H21 H 0.173437 0.257256 0.376008 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5519(13) 0.7119(9) 0.7782(10) 0.063(4) Uani 1 1 d . . . . .
N26 N 0.3556(9) 0.6252(8) 0.8568(7) 0.056(3) Uani 1 1 d . . . . .
C32 C 0.0688(10) 0.7601(10) 0.7759(10) 0.061(4) Uani 1 1 d . . . . .
H32 H 0.000428 0.765190 0.813353 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3652(12) 0.2286(10) 0.8063(9) 0.060(4) Uani 1 1 d . . . . .
C19 C 0.0746(12) 0.2600(10) 0.5072(10) 0.065(4) Uani 1 1 d . . . . .
H19 H 0.001732 0.265127 0.494058 0.078 Uiso 1 1 calc R U . . .
C33 C 0.2033(11) 0.7577(10) 0.6568(9) 0.061(4) Uani 1 1 d . . . . .
H33 H 0.241481 0.760935 0.596483 0.074 Uiso 1 1 calc R U . . .
C13 C 0.1954(13) 0.0561(9) 0.7921(10) 0.065(4) Uani 1 1 d . . . . .
H13 H 0.261752 0.025345 0.804018 0.078 Uiso 1 1 calc R U . . .
N19 N -0.0863(9) 0.2613(9) 0.6981(9) 0.072(4) Uani 1 1 d . . . . .
N6 N 0.4092(14) 0.2192(12) 0.8701(10) 0.104(5) Uani 1 1 d . . . . .
C31 C 0.0862(11) 0.7696(11) 0.6810(10) 0.064(4) Uani 1 1 d . . . . .
H31 H 0.033126 0.781380 0.640780 0.077 Uiso 1 1 calc R U . . .
C29 C 0.4039(12) 0.5432(11) 0.8856(12) 0.072(4) Uani 1 1 d . . . . .
H29 H 0.469608 0.517928 0.855079 0.087 Uiso 1 1 calc R U . . .
N27 N 0.0841(9) 0.7296(9) 0.9719(7) 0.061(3) Uani 1 1 d . . . . .
C26 C 0.4229(11) 0.8885(10) 0.8799(10) 0.062(4) Uani 1 1 d . . . . .
H26 H 0.490632 0.910131 0.848715 0.074 Uiso 1 1 calc R U . . .
C16 C 0.2115(13) 0.4237(9) 0.7758(9) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.279801 0.443177 0.788013 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2738(12) 0.8754(10) 0.9798(9) 0.062(4) Uani 1 1 d . . . . .
H25 H 0.219014 0.885136 1.029971 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0345(12) 0.4214(9) 0.7609(9) 0.059(4) Uani 1 1 d . . . . .
H17 H -0.040193 0.438294 0.759925 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2558(14) 0.5632(11) 0.9853(10) 0.072(4) Uani 1 1 d . . . . .
H28 H 0.201068 0.556868 1.037030 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3673(14) 0.9251(11) 0.9582(11) 0.075(5) Uani 1 1 d . . . . .
H27 H 0.389604 0.973784 0.989538 0.091 Uiso 1 1 calc R U . . .
C30 C 0.3449(14) 0.4999(12) 0.9663(12) 0.084(5) Uani 1 1 d . . . . .
H30 H 0.361134 0.442716 0.999296 0.101 Uiso 1 1 calc R U . . .
C22 C -0.2465(16) 0.2528(16) 0.6609(18) 0.112(7) Uani 1 1 d . . . . .
H22 H -0.303934 0.245165 0.626464 0.134 Uiso 1 1 calc R U . . .
C15 C 0.0200(13) 0.0834(10) 0.7828(10) 0.067(4) Uani 1 1 d . . . . .
H15 H -0.056690 0.077774 0.787281 0.080 Uiso 1 1 calc R U . . .
C34 C 0.0165(14) 0.6583(13) 0.9873(11) 0.087(5) Uani 1 1 d . . . . .
H34 H 0.033622 0.594986 0.977414 0.105 Uiso 1 1 calc R U . . .
N28 N 0.0304(13) 0.8107(12) 0.9975(10) 0.100(5) Uani 1 1 d . . . . .
C18 C 0.1097(15) 0.4767(10) 0.7859(11) 0.077(5) Uani 1 1 d . . . . .
H18 H 0.097680 0.537423 0.805716 0.093 Uiso 1 1 calc R U . . .
C14 C 0.0889(14) 0.0164(10) 0.8135(11) 0.075(5) Uani 1 1 d . . . . .
H14 H 0.071147 -0.043512 0.842551 0.090 Uiso 1 1 calc R U . . .
B1 B 0.1960(13) 0.7307(11) 0.9056(10) 0.052(4) Uani 1 1 d . . . . .
C35 C -0.0767(15) 0.7877(18) 1.0259(12) 0.094(6) Uani 1 1 d . . . . .
H35 H -0.134997 0.829074 1.045656 0.113 Uiso 1 1 calc R U . . .
C36 C -0.0830(16) 0.6963(18) 1.0204(13) 0.105(7) Uani 1 1 d . . . . .
H36 H -0.147688 0.662184 1.037225 0.127 Uiso 1 1 calc R U . . .
C24 C -0.1569(13) 0.2684(15) 0.7783(14) 0.104(7) Uani 1 1 d . . . . .
H24 H -0.138646 0.273415 0.837545 0.125 Uiso 1 1 calc R U . . .
B2 B 0.0401(11) 0.2553(11) 0.6902(9) 0.047(3) Uani 1 1 d . . . . .
C23 C -0.2648(13) 0.2665(17) 0.7519(18) 0.118(8) Uani 1 1 d . . . . .
H23 H -0.332966 0.273330 0.789322 0.142 Uiso 1 1 calc R U . . .
C7 C 0.3945(9) 0.1444(8) 0.6448(8) 0.039(3) Uani 1 1 d . . . . .
N7 N 0.4498(8) 0.0912(7) 0.6063(7) 0.048(2) Uani 1 1 d . . . . .
Co2 Co 0.500000 1.000000 0.500000 0.0299(5) Uani 1 2 d S . P . .
C11 C 0.968(3) 0.497(5) 0.488(4) 0.039(7) Uani 0.5 1 d . U P A -1
H11 H 0.990468 0.484198 0.426129 0.047 Uiso 0.5 1 calc R U P A -1
N12 N 0.809(2) 0.515(2) 0.609(2) 0.040(6) Uani 0.5 1 d G . P A -1
C10 C 0.8564(16) 0.495(3) 0.518(2) 0.040(11) Uani 0.5 1 d G . P A -1
C1 C 0.768(2) 0.487(3) 0.4652(17) 0.033(5) Uani 0.5 1 d G U P A -1
H1 H 0.775212 0.474566 0.402953 0.039 Uiso 0.5 1 calc R U P A -1
N1 N 0.6661(17) 0.502(3) 0.5241(19) 0.033(5) Uani 0.5 1 d G U P A -1
C9 C 0.692(2) 0.519(2) 0.6133(16) 0.037(6) Uani 0.5 1 d G . P A -1
H9 H 0.640556 0.531494 0.665120 0.045 Uiso 0.5 1 calc R U P A -1
N31 N 0.038(2) 1.0036(19) 0.5361(18) 0.043(5) Uani 0.5 1 d . . P B -1
C4 C 0.236(2) 0.986(2) 0.5433(12) 0.039(3) Uani 0.5 1 d G U P B -1
H4 H 0.232852 0.974653 0.607582 0.046 Uiso 0.5 1 calc R U P B -1
N4 N 0.3341(15) 0.9866(16) 0.4771(16) 0.039(3) Uani 0.5 1 d G U P B -1
N9 N 0.3024(13) 1.0068(12) 0.3869(13) 0.039(3) Uani 0.5 1 d G U P B -1
C37 C 0.1847(14) 1.0186(15) 0.3974(15) 0.039(3) Uani 0.5 1 d G U P B -1
H37 H 0.141958 1.032379 0.349356 0.046 Uiso 0.5 1 calc R U P B -1
N10 N 0.1437(14) 1.0058(19) 0.4940(16) 0.046(6) Uani 0.5 1 d G . P B -1
O1 O 1.1563(13) 0.4155(11) 0.2038(11) 0.127(5) Uiso 1 1 d . . . . .
O2 O 0.6868(16) 0.8324(14) 0.9339(13) 0.172(7) Uiso 1 1 d . . . . .
O3 O 0.5847(18) 0.0600(15) 0.8021(15) 0.193(8) Uiso 1 1 d . . . . .
O4 O 0.789(2) 0.9786(17) 0.8274(17) 0.216(9) Uiso 1 1 d . . . . .
N11 N 1.329(2) 0.516(3) 0.461(2) 0.044(8) Uani 0.5 1 d . . P A -1
N29 N 1.1556(19) 0.506(3) 0.487(2) 0.041(10) Uani 0.5 1 d . . P A -1
N1A N 1.045(2) 0.515(4) 0.533(3) 0.039(6) Uani 0.5 1 d . U P A -1
C12 C 1.199(3) 0.498(5) 0.395(4) 0.08(2) Uani 0.5 1 d . . P A -1
H12 H 1.159836 0.488671 0.346997 0.101 Uiso 0.5 1 calc R U P A -1
N30 N 1.298(2) 0.506(2) 0.389(2) 0.050(9) Uani 0.5 1 d . . P A -1
C1A C 1.245(3) 0.513(5) 0.525(3) 0.053(9) Uani 0.5 1 d . . P A -1
H1A H 1.247903 0.516549 0.587855 0.063 Uiso 0.5 1 calc R U P A -1
C1D C -0.036(3) 1.012(2) 0.485(2) 0.031(4) Uani 0.5 1 d . U P B -1
H1D H -0.013791 1.022201 0.420871 0.038 Uiso 0.5 1 calc R U P B -1
N38 N -0.1945(18) 1.012(2) 0.6104(15) 0.071(9) Uani 0.5 1 d G . P B -1
C1C C -0.1480(15) 1.0065(19) 0.5156(17) 0.032(5) Uani 0.5 1 d G . P B -1
C1B C -0.236(2) 0.9927(18) 0.4641(12) 0.036(6) Uani 0.5 1 d G . P B -1
H1B H -0.228909 0.986857 0.400360 0.043 Uiso 0.5 1 calc R U P B -1
N1B N -0.3370(15) 0.9895(14) 0.5270(15) 0.039(5) Uani 0.5 1 d G . P B -1
C1E C -0.3113(17) 1.0013(18) 0.6174(14) 0.12(2) Uani 0.5 1 d G . P B -1
H1E H -0.362050 1.001992 0.671671 0.147 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.095(10) 2_666 ?
Co1 N2 2.095(10) . ?
Co1 N3 2.097(11) . ?
Co1 N3 2.097(11) 2_666 ?
Co1 N1 2.098(19) . ?
Fe2 N17 1.953(9) . ?
Fe2 N13 1.943(9) . ?
Fe2 N15 1.944(9) . ?
Fe2 C3 1.928(12) . ?
Fe2 C6 1.905(15) . ?
Fe2 C7 1.908(12) . ?
Fe1 N22 1.951(9) . ?
Fe1 C2 1.918(13) . ?
Fe1 N24 1.957(10) . ?
Fe1 C5 1.906(12) . ?
Fe1 C8 1.884(15) . ?
Fe1 N26 1.981(11) . ?
N17 N18 1.360(12) . ?
N17 C20 1.376(14) . ?
N22 N21 1.337(12) . ?
N22 C33 1.306(15) . ?
N13 N14 1.372(12) . ?
N13 C13 1.332(15) . ?
N2 C2 1.137(14) . ?
N3 C3 1.121(14) . ?
N14 C15 1.337(15) . ?
N14 B2 1.574(16) . ?
N15 N16 1.338(12) . ?
N15 C16 1.376(14) . ?
N5 C5 1.135(14) . ?
N5 Co2 2.142(10) . ?
N21 C32 1.328(14) . ?
N21 B1 1.540(17) . ?
N18 C19 1.333(15) . ?
N18 B2 1.519(16) . ?
N16 C17 1.351(15) . ?
N16 B2 1.544(18) . ?
N20 N19 1.371(16) . ?
N20 C22 1.28(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.406(17) . ?
N24 N23 1.407(13) . ?
N24 C26 1.347(15) . ?
N23 C25 1.346(15) . ?
N23 B1 1.508(17) . ?
N25 N26 1.363(14) . ?
N25 C28 1.333(16) . ?
N25 B1 1.552(18) . ?
N8 C8 1.180(17) . ?
C21 H21 0.9300 . ?
C21 C19 1.399(19) . ?
N26 C29 1.338(16) . ?
C32 H32 0.9300 . ?
C32 C31 1.361(19) . ?
C6 N6 1.130(17) . ?
C19 H19 0.9300 . ?
C33 H33 0.9300 . ?
C33 C31 1.422(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.41(2) . ?
N19 C24 1.354(19) . ?
N19 B2 1.522(16) . ?
C31 H31 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.39(2) . ?
N27 C34 1.310(18) . ?
N27 N28 1.351(18) . ?
N27 B1 1.549(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(19) . ?
C16 H16 0.9300 . ?
C16 C18 1.42(2) . ?
C25 H25 0.9300 . ?
C25 C27 1.34(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.34(2) . ?
C28 H28 0.9300 . ?
C28 C30 1.39(2) . ?
C27 H27 0.9300 . ?
C30 H30 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.34(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.33(2) . ?
C34 H34 0.9300 . ?
C34 C36 1.34(2) . ?
N28 C35 1.35(2) . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.31(3) . ?
C36 H36 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.42(2) . ?
C23 H23 0.9300 . ?
C7 N7 1.123(13) . ?
N7 Co2 2.110(10) 1_545 ?
Co2 N4 2.106(15) . ?
C11 H11 0.9300 . ?
C11 C10 1.37(4) . ?
C11 N1A 1.26(2) . ?
N12 C10 1.4200 . ?
N12 C9 1.4200 . ?
C10 C1 1.4200 . ?
C1 H1 0.9300 . ?
C1 N1 1.4200 . ?
N1 C9 1.4200 . ?
C9 H9 0.9300 . ?
N31 N10 1.34(3) . ?
N31 C1D 1.25(2) . ?
C4 H4 0.9300 . ?
C4 N4 1.4200 . ?
C4 N10 1.4200 . ?
N4 N9 1.4200 . ?
N9 C37 1.4200 . ?
C37 H37 0.9300 . ?
C37 N10 1.4200 . ?
N11 N30 1.19(3) . ?
N11 C1A 1.26(3) . ?
N29 N1A 1.42(4) . ?
N29 C12 1.37(4) . ?
N29 C1A 1.30(3) . ?
C12 H12 0.9300 . ?
C12 N30 1.19(4) . ?
C1A H1A 0.9300 . ?
C1D H1D 0.9300 . ?
C1D C1C 1.37(4) . ?
N38 C1C 1.4200 . ?
N38 C1E 1.4200 . ?
C1C C1B 1.4200 . ?
C1B H1B 0.9300 . ?
C1B N1B 1.4200 . ?
N1B C1E 1.4200 . ?
C1E H1E 0.9300 . ?

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
N2 Co1 N2 180.0 2_666 . ?
N2 Co1 N3 88.6(4) . . ?
N2 Co1 N3 88.6(4) 2_666 2_666 ?
N2 Co1 N3 91.4(4) 2_666 . ?
N2 Co1 N3 91.4(4) . 2_666 ?
N2 Co1 N1 89.4(8) . . ?
N2 Co1 N1 90.6(8) 2_666 . ?
N3 Co1 N3 180.0 . 2_666 ?
N3 Co1 N1 95.1(10) . . ?
N3 Co1 N1 84.9(10) 2_666 . ?
N13 Fe2 N17 87.1(4) . . ?
N13 Fe2 N15 89.4(4) . . ?
N15 Fe2 N17 86.9(4) . . ?
C3 Fe2 N17 91.8(4) . . ?
C3 Fe2 N13 178.2(5) . . ?
C3 Fe2 N15 92.0(4) . . ?
C6 Fe2 N17 178.4(5) . . ?
C6 Fe2 N13 91.7(5) . . ?
C6 Fe2 N15 92.1(5) . . ?
C6 Fe2 C3 89.4(5) . . ?
C6 Fe2 C7 90.2(5) . . ?
C7 Fe2 N17 90.8(4) . . ?
C7 Fe2 N13 92.2(4) . . ?
C7 Fe2 N15 177.2(4) . . ?
C7 Fe2 C3 86.4(5) . . ?
N22 Fe1 N24 89.0(4) . . ?
N22 Fe1 N26 88.7(4) . . ?
C2 Fe1 N22 90.6(4) . . ?
C2 Fe1 N24 179.0(4) . . ?
C2 Fe1 N26 93.4(5) . . ?
N24 Fe1 N26 87.5(4) . . ?
C5 Fe1 N22 90.9(4) . . ?
C5 Fe1 C2 86.2(5) . . ?
C5 Fe1 N24 92.9(5) . . ?
C5 Fe1 N26 179.5(5) . . ?
C8 Fe1 N22 177.9(5) . . ?
C8 Fe1 C2 87.3(5) . . ?
C8 Fe1 N24 93.1(5) . . ?
C8 Fe1 C5 88.6(6) . . ?
C8 Fe1 N26 91.7(6) . . ?
N18 N17 Fe2 123.4(7) . . ?
N18 N17 C20 105.8(9) . . ?
C20 N17 Fe2 130.8(7) . . ?
N21 N22 Fe1 118.6(7) . . ?
C33 N22 Fe1 133.2(9) . . ?
C33 N22 N21 107.9(10) . . ?
N14 N13 Fe2 119.7(7) . . ?
C13 N13 Fe2 133.8(9) . . ?
C13 N13 N14 106.1(10) . . ?
C2 N2 Co1 176.5(9) . . ?
C3 N3 Co1 155.9(10) . . ?
N13 N14 B2 118.2(9) . . ?
C15 N14 N13 108.7(11) . . ?
C15 N14 B2 132.9(11) . . ?
N16 N15 Fe2 121.4(7) . . ?
N16 N15 C16 107.4(10) . . ?
C16 N15 Fe2 130.4(9) . . ?
C5 N5 Co2 175.3(9) . . ?
N22 N21 B1 119.6(9) . . ?
C32 N21 N22 110.5(10) . . ?
C32 N21 B1 129.7(11) . . ?
N17 N18 B2 115.3(9) . . ?
C19 N18 N17 110.3(10) . . ?
C19 N18 B2 134.4(11) . . ?
N2 C2 Fe1 178.5(10) . . ?
N15 N16 C17 109.1(10) . . ?
N15 N16 B2 118.2(9) . . ?
C17 N16 B2 131.8(11) . . ?
C22 N20 N19 104.7(15) . . ?
N3 C3 Fe2 173.2(11) . . ?
N17 C20 H20 124.7 . . ?
N17 C20 C21 110.6(10) . . ?
C21 C20 H20 124.7 . . ?
N23 N24 Fe1 121.3(7) . . ?
C26 N24 Fe1 133.8(10) . . ?
C26 N24 N23 104.7(10) . . ?
N5 C5 Fe1 178.2(10) . . ?
N24 N23 B1 114.2(9) . . ?
C25 N23 N24 107.6(10) . . ?
C25 N23 B1 138.1(11) . . ?
N26 N25 B1 114.8(10) . . ?
C28 N25 N26 109.9(12) . . ?
C28 N25 B1 134.2(13) . . ?
C20 C21 H21 128.4 . . ?
C19 C21 C20 103.2(11) . . ?
C19 C21 H21 128.4 . . ?
N8 C8 Fe1 179.1(16) . . ?
N25 N26 Fe1 121.3(8) . . ?
C29 N26 Fe1 133.3(11) . . ?
C29 N26 N25 105.1(11) . . ?
N21 C32 H32 126.0 . . ?
N21 C32 C31 108.0(11) . . ?
C31 C32 H32 126.0 . . ?
N6 C6 Fe2 177.4(14) . . ?
N18 C19 C21 110.1(12) . . ?
N18 C19 H19 124.9 . . ?
C21 C19 H19 124.9 . . ?
N22 C33 H33 125.6 . . ?
N22 C33 C31 108.7(12) . . ?
C31 C33 H33 125.6 . . ?
N13 C13 H13 125.1 . . ?
N13 C13 C14 109.8(13) . . ?
C14 C13 H13 125.1 . . ?
N20 N19 B2 123.5(12) . . ?
C24 N19 N20 111.1(13) . . ?
C24 N19 B2 125.2(14) . . ?
C32 C31 C33 104.8(11) . . ?
C32 C31 H31 127.6 . . ?
C33 C31 H31 127.6 . . ?
N26 C29 H29 123.8 . . ?
N26 C29 C30 112.4(14) . . ?
C30 C29 H29 123.8 . . ?
C34 N27 N28 110.6(13) . . ?
C34 N27 B1 124.8(13) . . ?
N28 N27 B1 121.8(12) . . ?
N24 C26 H26 124.1 . . ?
N24 C26 C27 111.7(13) . . ?
C27 C26 H26 124.1 . . ?
N15 C16 H16 126.2 . . ?
N15 C16 C18 107.5(13) . . ?
C18 C16 H16 126.2 . . ?
N23 C25 H25 124.6 . . ?
C27 C25 N23 110.8(12) . . ?
C27 C25 H25 124.6 . . ?
N16 C17 H17 124.9 . . ?
C18 C17 N16 110.2(12) . . ?
C18 C17 H17 124.9 . . ?
N25 C28 H28 125.2 . . ?
N25 C28 C30 109.6(14) . . ?
C30 C28 H28 125.2 . . ?
C26 C27 H27 127.4 . . ?
C25 C27 C26 105.2(11) . . ?
C25 C27 H27 127.4 . . ?
C29 C30 C28 102.7(13) . . ?
C29 C30 H30 128.6 . . ?
C28 C30 H30 128.6 . . ?
N20 C22 H22 122.6 . . ?
N20 C22 C23 114.8(18) . . ?
C23 C22 H22 122.6 . . ?
N14 C15 H15 124.6 . . ?
C14 C15 N14 110.7(14) . . ?
C14 C15 H15 124.6 . . ?
N27 C34 H34 127.4 . . ?
N27 C34 C36 105.2(18) . . ?
C36 C34 H34 127.4 . . ?
C35 N28 N27 105.9(16) . . ?
C16 C18 H18 127.2 . . ?
C17 C18 C16 105.7(12) . . ?
C17 C18 H18 127.2 . . ?
C13 C14 H14 127.7 . . ?
C15 C14 C13 104.7(12) . . ?
C15 C14 H14 127.7 . . ?
N21 B1 N25 107.7(10) . . ?
N21 B1 N27 106.7(11) . . ?
N23 B1 N21 109.6(10) . . ?
N23 B1 N25 108.8(11) . . ?
N23 B1 N27 113.5(11) . . ?
N27 B1 N25 110.4(11) . . ?
N28 C35 H35 126.4 . . ?
C36 C35 N28 107.2(18) . . ?
C36 C35 H35 126.4 . . ?
C34 C36 H36 124.5 . . ?
C35 C36 C34 111.0(18) . . ?
C35 C36 H36 124.5 . . ?
N19 C24 H24 127.6 . . ?
N19 C24 C23 104.8(18) . . ?
C23 C24 H24 127.6 . . ?
N18 B2 N14 105.8(10) . . ?
N18 B2 N16 108.0(10) . . ?
N18 B2 N19 116.6(11) . . ?
N16 B2 N14 106.8(9) . . ?
N19 B2 N14 108.9(10) . . ?
N19 B2 N16 110.3(11) . . ?
C22 C23 C24 104.6(16) . . ?
C22 C23 H23 127.7 . . ?
C24 C23 H23 127.7 . . ?
N7 C7 Fe2 173.4(10) . . ?
C7 N7 Co2 156.2(9) . 1_545 ?
N5 Co2 N5 180.0 2_676 . ?
N7 Co2 N5 93.1(4) 2_666 . ?
N7 Co2 N5 86.9(4) 2_666 2_676 ?
N7 Co2 N5 86.9(4) 1_565 . ?
N7 Co2 N5 93.1(4) 1_565 2_676 ?
N7 Co2 N7 180.0 2_666 1_565 ?
N4 Co2 N5 93.6(6) . 2_676 ?
N4 Co2 N5 86.4(6) . . ?
N4 Co2 N7 88.5(7) . 2_666 ?
N4 Co2 N7 91.5(7) . 1_565 ?
C10 C11 H11 116.0 . . ?
N1A C11 H11 116.0 . . ?
N1A C11 C10 128(3) . . ?
C9 N12 C10 108.0 . . ?
C11 C10 N12 123(3) . . ?
C11 C10 C1 129(3) . . ?
N12 C10 C1 108.0 . . ?
C10 C1 H1 126.0 . . ?
N1 C1 C10 108.0 . . ?
N1 C1 H1 126.0 . . ?
C1 N1 Co1 131.4(15) . . ?
C1 N1 C9 108.0 . . ?
C9 N1 Co1 120.6(15) . . ?
N12 C9 H9 126.0 . . ?
N1 C9 N12 108.0 . . ?
N1 C9 H9 126.0 . . ?
C1D N31 N10 117(2) . . ?
N4 C4 H4 126.0 . . ?
N10 C4 H4 126.0 . . ?
N10 C4 N4 108.0 . . ?
C4 N4 Co2 128.3(12) . . ?
N9 N4 Co2 121.2(12) . . ?
N9 N4 C4 108.0 . . ?
C37 N9 N4 108.0 . . ?
N9 C37 H37 126.0 . . ?
N10 C37 N9 108.0 . . ?
N10 C37 H37 126.0 . . ?
N31 N10 C4 123(2) . . ?
N31 N10 C37 129(2) . . ?
C37 N10 C4 108.0 . . ?
N30 N11 C1A 109(2) . . ?
C12 N29 N1A 133(3) . . ?
C1A N29 N1A 126(3) . . ?
C1A N29 C12 101(2) . . ?
C11 N1A N29 117(2) . . ?
N29 C12 H12 126.3 . . ?
N30 C12 N29 107(3) . . ?
N30 C12 H12 126.3 . . ?
N11 N30 C12 114(3) . . ?
N11 C1A N29 109(2) . . ?
N11 C1A H1A 125.5 . . ?
N29 C1A H1A 125.5 . . ?
N31 C1D H1D 117.6 . . ?
N31 C1D C1C 125(2) . . ?
C1C C1D H1D 117.6 . . ?
C1C N38 C1E 108.0 . . ?
C1D C1C N38 123(2) . . ?
C1D C1C C1B 129(2) . . ?
N38 C1C C1B 108.0 . . ?
C1C C1B H1B 126.0 . . ?
C1C C1B N1B 108.0 . . ?
N1B C1B H1B 126.0 . . ?
C1E N1B C1B 108.0 . . ?
N38 C1E H1E 126.0 . . ?
N1B C1E N38 108.0 . . ?
N1B C1E H1E 126.0 . . ?

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 N1 C9 N12 179(3) . . . . ?
Fe2 N17 N18 C19 -179.2(8) . . . . ?
Fe2 N17 N18 B2 1.3(13) . . . . ?
Fe2 N17 C20 C21 178.3(8) . . . . ?
Fe2 N13 N14 C15 176.4(8) . . . . ?
Fe2 N13 N14 B2 0.4(13) . . . . ?
Fe2 N13 C13 C14 -175.1(10) . . . . ?
Fe2 N15 N16 C17 -169.7(8) . . . . ?
Fe2 N15 N16 B2 0.2(13) . . . . ?
Fe2 N15 C16 C18 169.2(9) . . . . ?
Fe1 N22 N21 C32 174.8(8) . . . . ?
Fe1 N22 N21 B1 -1.1(13) . . . . ?
Fe1 N22 C33 C31 -174.5(10) . . . . ?
Fe1 N24 N23 C25 174.8(8) . . . . ?
Fe1 N24 N23 B1 -2.7(13) . . . . ?
Fe1 N24 C26 C27 -173.5(10) . . . . ?
Fe1 N26 C29 C30 172.0(11) . . . . ?
N17 N18 C19 C21 0.7(15) . . . . ?
N17 N18 B2 N14 -58.5(13) . . . . ?
N17 N18 B2 N16 55.6(12) . . . . ?
N17 N18 B2 N19 -179.6(10) . . . . ?
N17 C20 C21 C19 1.5(14) . . . . ?
N22 N21 C32 C31 1.0(15) . . . . ?
N22 N21 B1 N23 59.7(14) . . . . ?
N22 N21 B1 N25 -58.5(14) . . . . ?
N22 N21 B1 N27 -177.1(10) . . . . ?
N22 C33 C31 C32 0.7(17) . . . . ?
N13 N14 C15 C14 -1.5(16) . . . . ?
N13 N14 B2 N18 58.9(13) . . . . ?
N13 N14 B2 N16 -56.0(13) . . . . ?
N13 N14 B2 N19 -175.1(10) . . . . ?
N13 C13 C14 C15 1.4(17) . . . . ?
N14 N13 C13 C14 -2.3(15) . . . . ?
N14 C15 C14 C13 0.1(18) . . . . ?
N15 N16 C17 C18 -1.5(16) . . . . ?
N15 N16 B2 N14 55.7(12) . . . . ?
N15 N16 B2 N18 -57.7(12) . . . . ?
N15 N16 B2 N19 173.8(10) . . . . ?
N15 C16 C18 C17 0.1(16) . . . . ?
N21 N22 C33 C31 -0.1(15) . . . . ?
N21 C32 C31 C33 -1.1(16) . . . . ?
N18 N17 C20 C21 -1.1(13) . . . . ?
N16 N15 C16 C18 -1.0(14) . . . . ?
N16 C17 C18 C16 0.8(17) . . . . ?
N20 N19 C24 C23 -3(2) . . . . ?
N20 N19 B2 N14 -108.8(14) . . . . ?
N20 N19 B2 N18 11(2) . . . . ?
N20 N19 B2 N16 134.3(13) . . . . ?
N20 C22 C23 C24 -4(3) . . . . ?
C20 N17 N18 C19 0.3(12) . . . . ?
C20 N17 N18 B2 -179.2(10) . . . . ?
C20 C21 C19 N18 -1.3(16) . . . . ?
N24 N23 C25 C27 -0.3(16) . . . . ?
N24 N23 B1 N21 -55.1(14) . . . . ?
N24 N23 B1 N25 62.5(13) . . . . ?
N24 N23 B1 N27 -174.1(10) . . . . ?
N24 C26 C27 C25 -0.8(18) . . . . ?
N23 N24 C26 C27 0.6(16) . . . . ?
N23 C25 C27 C26 0.6(18) . . . . ?
N25 N26 C29 C30 -2.1(17) . . . . ?
N25 C28 C30 C29 3.0(18) . . . . ?
N26 N25 C28 C30 -4.5(17) . . . . ?
N26 N25 B1 N21 58.2(14) . . . . ?
N26 N25 B1 N23 -60.5(13) . . . . ?
N26 N25 B1 N27 174.3(10) . . . . ?
N26 C29 C30 C28 -0.5(19) . . . . ?
C32 N21 B1 N23 -115.3(14) . . . . ?
C32 N21 B1 N25 126.5(13) . . . . ?
C32 N21 B1 N27 7.9(18) . . . . ?
C19 N18 B2 N14 122.2(14) . . . . ?
C19 N18 B2 N16 -123.7(14) . . . . ?
C19 N18 B2 N19 1(2) . . . . ?
C33 N22 N21 C32 -0.6(14) . . . . ?
C33 N22 N21 B1 -176.5(11) . . . . ?
C13 N13 N14 C15 2.3(14) . . . . ?
C13 N13 N14 B2 -173.6(11) . . . . ?
N19 N20 C22 C23 2(3) . . . . ?
N19 C24 C23 C22 4(2) . . . . ?
N27 C34 C36 C35 0(2) . . . . ?
N27 N28 C35 C36 2(2) . . . . ?
C26 N24 N23 C25 -0.2(13) . . . . ?
C26 N24 N23 B1 -177.7(11) . . . . ?
C16 N15 N16 C17 1.5(13) . . . . ?
C16 N15 N16 B2 171.4(10) . . . . ?
C25 N23 B1 N21 128.5(15) . . . . ?
C25 N23 B1 N25 -114.0(16) . . . . ?
C25 N23 B1 N27 9(2) . . . . ?
C17 N16 B2 N14 -137.2(13) . . . . ?
C17 N16 B2 N18 109.4(14) . . . . ?
C17 N16 B2 N19 -19.0(18) . . . . ?
C28 N25 N26 Fe1 -171.0(9) . . . . ?
C28 N25 N26 C29 4.0(15) . . . . ?
C28 N25 B1 N21 -135.7(14) . . . . ?
C28 N25 B1 N23 105.6(16) . . . . ?
C28 N25 B1 N27 -20(2) . . . . ?
C22 N20 N19 C24 0(2) . . . . ?
C22 N20 N19 B2 174.9(16) . . . . ?
C15 N14 B2 N18 -115.9(14) . . . . ?
C15 N14 B2 N16 129.2(14) . . . . ?
C15 N14 B2 N19 10(2) . . . . ?
C34 N27 N28 C35 -2.9(19) . . . . ?
C34 N27 B1 N21 74.0(17) . . . . ?
C34 N27 B1 N23 -165.3(14) . . . . ?
C34 N27 B1 N25 -42.8(19) . . . . ?
N28 N27 C34 C36 2(2) . . . . ?
N28 N27 B1 N21 -85.3(15) . . . . ?
N28 N27 B1 N23 35.4(18) . . . . ?
N28 N27 B1 N25 157.9(13) . . . . ?
N28 C35 C36 C34 -1(3) . . . . ?
B1 N21 C32 C31 176.4(12) . . . . ?
B1 N23 C25 C27 176.3(15) . . . . ?
B1 N25 N26 Fe1 -1.6(14) . . . . ?
B1 N25 N26 C29 173.4(11) . . . . ?
B1 N25 C28 C30 -171.1(14) . . . . ?
B1 N27 C34 C36 -159.2(15) . . . . ?
B1 N27 N28 C35 159.1(14) . . . . ?
C24 N19 B2 N14 65(2) . . . . ?
C24 N19 B2 N18 -175.7(16) . . . . ?
C24 N19 B2 N16 -52.1(19) . . . . ?
B2 N14 C15 C14 173.6(13) . . . . ?
B2 N18 C19 C21 -179.9(13) . . . . ?
B2 N16 C17 C18 -169.5(12) . . . . ?
B2 N19 C24 C23 -176.9(15) . . . . ?
Co2 N4 N9 C37 -163.3(16) . . . . ?
C11 C10 C1 N1 -171(6) . . . . ?
N12 C10 C1 N1 0.0 . . . . ?
C10 C11 N1A N29 176(7) . . . . ?
C10 N12 C9 N1 0.0 . . . . ?
C10 C1 N1 Co1 -178(3) . . . . ?
C10 C1 N1 C9 0.0 . . . . ?
C1 N1 C9 N12 0.0 . . . . ?
C9 N12 C10 C11 172(5) . . . . ?
C9 N12 C10 C1 0.0 . . . . ?
N31 C1D C1C N38 14(4) . . . . ?
N31 C1D C1C C1B -164(2) . . . . ?
C4 N4 N9 C37 0.0 . . . . ?
N4 C4 N10 N31 175(3) . . . . ?
N4 C4 N10 C37 0.0 . . . . ?
N4 N9 C37 N10 0.0 . . . . ?
N9 C37 N10 N31 -175(3) . . . . ?
N9 C37 N10 C4 0.0 . . . . ?
N10 N31 C1D C1C 177(4) . . . . ?
N10 C4 N4 Co2 161.7(18) . . . . ?
N10 C4 N4 N9 0.0 . . . . ?
N29 C12 N30 N11 2(5) . . . . ?
N1A C11 C10 N12 1(6) . . . . ?
N1A C11 C10 C1 171(2) . . . . ?
N1A N29 C12 N30 171(6) . . . . ?
N1A N29 C1A N11 -171(5) . . . . ?
C12 N29 N1A C11 14(6) . . . . ?
C12 N29 C1A N11 4(4) . . . . ?
N30 N11 C1A N29 -3(4) . . . . ?
C1A N11 N30 C12 1(5) . . . . ?
C1A N29 N1A C11 -174(3) . . . . ?
C1A N29 C12 N30 -3(5) . . . . ?
C1D N31 N10 C4 -172.3(18) . . . . ?
C1D N31 N10 C37 2(3) . . . . ?
C1D C1C C1B N1B 178(3) . . . . ?
N38 C1C C1B N1B 0.0 . . . . ?
C1C N38 C1E N1B 0.0 . . . . ?
C1C C1B N1B C1E 0.0 . . . . ?
C1B N1B C1E N38 0.0 . . . . ?
C1E N38 C1C C1D -178(3) . . . . ?
C1E N38 C1C C1B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2160264'
loop_
_audit_author_name
_audit_author_address
'Qiang LIU'
;DLUT
China
;
_audit_update_record             
;
2022-03-20 deposited with the CCDC.	2022-08-07 downloaded from the CCDC.
;
_audit_creation_date             2022-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 B2 Co Fe2 N28, 4(O)'
_chemical_formula_sum            'C36 H29 B2 Co Fe2 N28 O4'
_chemical_formula_weight         1110.12
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.714(3)
_cell_length_b                   13.736(3)
_cell_length_c                   14.694(3)
_cell_angle_alpha                87.693(8)
_cell_angle_beta                 80.355(7)
_cell_angle_gamma                89.333(7)
_cell_volume                     2329.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8004
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0884 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.9048. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41701
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_min         2.299
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8018
_reflns_number_total             10756
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10756
_refine_ls_number_restraints     355
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.1293
_refine_ls_restrained_S_all      1.169
_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)+(0.0543P)²+44.1076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2764
_refine_ls_wR_factor_ref         0.2918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 O1-O4
 2.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N32) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(N10)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N33) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(N40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(N12) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N31) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(N29) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N30) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, C10, C11, N12, C33, C1, N4, N29, N30, C12, N31, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N32, N10, N11, C39, C42, N9, N33, C38, C37, N40, C9, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N32(0.5) N9(0.5) C39(0.5) H39(0.5) N10(0.5) C42(0.5) H42(0.5)
 N1(0.5) C33(0.5) H33(0.5) N12(0.5) C10(0.5) C1(0.5) H1(0.5) C11(0.5) H11(0.5)
 N11(0.5) N4(0.5) N31(0.5) C12(0.5) H12(0.5) N29(0.5) C40(0.5) H40(0.5)
 N30(0.5) N33(0.5) C1A(0.5) H1A(0.5) N40(0.5) C38(0.5) C9(0.5) H9(0.5) C37(0.5)
 H37(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C32(H32), C19(H19), C41(H41), C31(H31), C29(H29),
 C26(H26), C16(H16), C25(H25), C17(H17), C28(H28), C27(H27), C30(H30), C22(H22),
  C15(H15), C34(H34), N28(H28A), C18(H18), C14(H14), C35(H35), C36(H36),
 C24(H24), C23(H23), C39(H39), C42(H42), C33(H33), C1(H1), C11(H11), C12(H12),
 C40(H40), C1A(H1A), C9(H9), C37(H37)
6.b Fitted pentagon refined as free rotating group:
 N32(N9,C39,N10,C42), N1(C33,N12,C10,C1), N4(N31,C12,N29,C40), N33(C1A,N40,C38,
 C9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.0146(4) Uani 1 2 d S . P . .
Fe2 Fe 0.29521(10) 0.24414(9) 0.69147(9) 0.0165(3) Uani 1 1 d . . . . .
Fe1 Fe 0.40970(11) 0.73951(10) 0.74064(9) 0.0193(3) Uani 1 1 d . . . . .
N17 N 0.2159(6) 0.2479(5) 0.5827(5) 0.0192(15) Uani 1 1 d . . . . .
N22 N 0.2444(6) 0.7452(5) 0.7287(5) 0.0182(15) Uani 1 1 d . . . . .
N13 N 0.1849(6) 0.1430(6) 0.7446(6) 0.0245(17) Uani 1 1 d . . . . .
N2 N 0.4596(6) 0.5928(5) 0.5904(5) 0.0217(16) Uani 1 1 d . . . . .
N3 N 0.4527(6) 0.3994(6) 0.5889(6) 0.0239(17) Uani 1 1 d . . . . .
N14 N 0.0699(7) 0.1557(7) 0.7407(6) 0.032(2) Uani 1 1 d . . . . .
N15 N 0.1850(7) 0.3458(6) 0.7423(6) 0.0260(18) Uani 1 1 d . . . . .
N5 N 0.4642(6) 0.8978(5) 0.5911(6) 0.0234(17) Uani 1 1 d . . . . .
N21 N 0.1633(7) 0.7445(6) 0.8061(5) 0.0262(17) Uani 1 1 d . . . . .
N18 N 0.0979(6) 0.2497(6) 0.5905(6) 0.0280(18) Uani 1 1 d . . . . .
C2 C 0.4404(7) 0.6465(7) 0.6480(7) 0.0218(19) Uani 1 1 d . . . . .
N16 N 0.0720(7) 0.3364(7) 0.7363(6) 0.032(2) Uani 1 1 d . . . . .
N20 N -0.1568(7) 0.2474(8) 0.6264(7) 0.043(2) Uani 1 1 d . . . . .
C3 C 0.3989(7) 0.3394(6) 0.6325(6) 0.0185(17) Uani 1 1 d . . . . .
C20 C 0.2578(7) 0.2502(6) 0.4929(6) 0.0185(17) Uani 1 1 d . . . . .
H20 H 0.337739 0.249611 0.467083 0.022 Uiso 1 1 calc R U . . .
N24 N 0.3748(8) 0.8361(7) 0.8394(6) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.4445(7) 0.8391(7) 0.6478(7) 0.0216(19) Uani 1 1 d . . . . .
N23 N 0.2781(8) 0.8252(8) 0.9081(6) 0.040(2) Uani 1 1 d . . . . .
N25 N 0.2749(8) 0.6447(8) 0.9075(6) 0.043(2) Uani 1 1 d . . . . .
N8 N 0.6617(7) 0.7307(9) 0.7704(7) 0.046(3) Uani 1 1 d . . . . .
C21 C 0.1671(8) 0.2536(7) 0.4415(7) 0.028(2) Uani 1 1 d . . . . .
H21 H 0.172239 0.255306 0.376278 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5651(10) 0.7338(8) 0.7568(8) 0.033(2) Uani 1 1 d . . . . .
N26 N 0.3698(8) 0.6369(7) 0.8394(7) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.0595(8) 0.7543(9) 0.7826(8) 0.035(2) Uani 1 1 d . . . . .
H32 H -0.011480 0.757283 0.824563 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3671(8) 0.2398(8) 0.7980(7) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.0705(8) 0.2539(8) 0.5064(7) 0.032(2) Uani 1 1 d . . . . .
H19 H -0.006368 0.256679 0.493607 0.039 Uiso 1 1 calc R U . . .
C41 C 0.1893(8) 0.7536(8) 0.6588(7) 0.031(2) Uani 1 1 d . . . . .
H41 H 0.225990 0.755430 0.595962 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1990(11) 0.0534(8) 0.7827(9) 0.045(3) Uani 1 1 d . . . . .
N19 N -0.0993(8) 0.2470(10) 0.6983(8) 0.062(4) Uani 1 1 d . . . . .
N6 N 0.4089(10) 0.2375(10) 0.8638(7) 0.056(3) Uani 1 1 d . . . . .
C31 C 0.0703(9) 0.7594(10) 0.6874(8) 0.039(3) Uani 1 1 d . . . . .
H31 H 0.011027 0.765453 0.650555 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4272(10) 0.5584(9) 0.8625(10) 0.047(3) Uani 1 1 d . . . . .
H29 H 0.498165 0.535615 0.828787 0.056 Uiso 1 1 calc R U . . .
N27 N 0.0922(11) 0.7326(12) 0.9730(8) 0.070(4) Uani 1 1 d . . . . .
C26 C 0.4344(11) 0.9098(9) 0.8612(9) 0.046(3) Uani 1 1 d . . . . .
H26 H 0.505955 0.932917 0.827558 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2015(12) 0.4338(8) 0.7724(8) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.273791 0.458372 0.782073 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2794(14) 0.8944(12) 0.9695(9) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.222648 0.903528 1.022760 0.073 Uiso 1 1 calc R U . . .
C17 C 0.0174(13) 0.4208(11) 0.7657(9) 0.058(4) Uani 1 1 d . . . . .
H17 H -0.063028 0.434410 0.770467 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2751(13) 0.5717(12) 0.9693(11) 0.066(4) Uani 1 1 d . . . . .
H28 H 0.218761 0.561368 1.023279 0.080 Uiso 1 1 calc R U . . .
C27 C 0.3740(14) 0.9484(11) 0.9432(10) 0.064(5) Uani 1 1 d . . . . .
H27 H 0.396481 1.002812 0.973953 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3682(14) 0.5146(12) 0.9431(12) 0.072(5) Uani 1 1 d . . . . .
H30 H 0.389018 0.456451 0.973616 0.086 Uiso 1 1 calc R U . . .
C22 C -0.2701(12) 0.2476(12) 0.6653(12) 0.067(4) Uani 1 1 d . U . . .
H22 H -0.332038 0.246882 0.631088 0.080 Uiso 1 1 calc R U . . .
C15 C 0.0143(12) 0.0742(10) 0.7741(10) 0.059(4) Uani 1 1 d . . . . .
H15 H -0.066461 0.063404 0.778649 0.071 Uiso 1 1 calc R U . . .
C34 C 0.0204(14) 0.6531(14) 0.9892(11) 0.072(4) Uani 1 1 d . U . . .
H34 H 0.040567 0.587831 0.974267 0.086 Uiso 1 1 calc R U . . .
N28 N 0.0325(13) 0.8133(16) 1.0009(9) 0.107(7) Uani 1 1 d . . . . .
H28A H 0.056413 0.874091 0.995554 0.129 Uiso 1 1 calc R U . . .
C18 C 0.1003(16) 0.4826(11) 0.7872(10) 0.067(5) Uani 1 1 d . . . . .
H18 H 0.088233 0.546927 0.808282 0.080 Uiso 1 1 calc R U . . .
C14 C 0.0931(15) 0.0080(11) 0.8011(13) 0.076(5) Uani 1 1 d . . . . .
H14 H 0.077332 -0.055854 0.827052 0.091 Uiso 1 1 calc R U . . .
B1 B 0.2013(11) 0.7370(11) 0.9019(8) 0.039(3) Uani 1 1 d . . . . .
C35 C -0.0754(15) 0.7779(15) 1.0398(11) 0.077(5) Uani 1 1 d . U . . .
H35 H -0.136138 0.817376 1.070081 0.092 Uiso 1 1 calc R U . . .
C36 C -0.0846(17) 0.6854(16) 1.0306(13) 0.088(5) Uani 1 1 d . U . . .
H36 H -0.152160 0.647144 1.049192 0.105 Uiso 1 1 calc R U . . .
C24 C -0.1727(15) 0.2510(15) 0.7778(13) 0.086(5) Uani 1 1 d . U . . .
H24 H -0.151910 0.254645 0.837370 0.103 Uiso 1 1 calc R U . . .
B2 B 0.0295(9) 0.2485(11) 0.6911(9) 0.036(3) Uani 1 1 d . . . . .
C23 C -0.2850(15) 0.2488(15) 0.7587(15) 0.090(6) Uani 1 1 d . U . . .
H23 H -0.355719 0.248203 0.801245 0.108 Uiso 1 1 calc R U . . .
C7 C 0.3991(7) 0.1489(7) 0.6340(6) 0.0205(18) Uani 1 1 d . . . . .
N7 N 0.4506(6) 0.0926(5) 0.5895(5) 0.0203(16) Uani 1 1 d . . . . .
Co2 Co 0.500000 1.000000 0.500000 0.0147(4) Uani 1 2 d S . P . .
N32 N 0.3473(9) 0.9862(11) 0.4782(10) 0.013(3) Uani 0.5 1 d G U P A -1
N9 N 0.3164(11) 1.0108(12) 0.3907(8) 0.022(3) Uani 0.5 1 d G U P A -1
C39 C 0.1939(11) 1.0193(12) 0.4025(8) 0.018(3) Uani 0.5 1 d G U P A -1
H39 H 0.149733 1.035094 0.355304 0.022 Uiso 0.5 1 calc R U P A -1
N10 N 0.1491(9) 1.0000(11) 0.4974(9) 0.018(3) Uani 0.5 1 d G U P A -1
C42 C 0.2439(12) 0.9796(12) 0.5441(7) 0.018(3) Uani 0.5 1 d G U P A -1
H42 H 0.239015 0.964238 0.608285 0.022 Uiso 0.5 1 calc R U P A -1
N1 N 0.6529(10) 0.5044(10) 0.5225(9) 0.006(3) Uani 0.5 1 d G U P B -1
C33 C 0.6851(10) 0.5186(10) 0.6100(8) 0.008(3) Uani 0.5 1 d G U P B -1
H33 H 0.633826 0.531989 0.665375 0.009 Uiso 0.5 1 calc R U P B -1
N12 N 0.8073(10) 0.5091(11) 0.6001(9) 0.018(3) Uani 0.5 1 d G U P B -1
C10 C 0.8507(9) 0.4891(14) 0.5066(10) 0.013(3) Uani 0.5 1 d G U P B -1
C1 C 0.7552(13) 0.4862(14) 0.4586(7) 0.017(3) Uani 0.5 1 d G U P B -1
H1 H 0.759118 0.474177 0.394949 0.021 Uiso 0.5 1 calc R U P B -1
C11 C 0.960(3) 0.4991(18) 0.479(2) 0.017(3) Uani 0.5 1 d . U P B -1
H11 H 0.985959 0.491869 0.414640 0.020 Uiso 0.5 1 calc R U P B -1
N11 N 0.0355(19) 0.9903(16) 0.5352(12) 0.019(3) Uani 0.5 1 d . U P A -1
O3 O -0.1756(12) 0.5820(10) 0.7899(9) 0.092(4) Uiso 1 1 d . . . . .
O2 O 0.6725(14) 0.8280(12) 0.9482(11) 0.118(5) Uiso 1 1 d . . . . .
N4 N 1.3506(11) 0.5177(12) 0.4688(10) 0.020(4) Uani 0.5 1 d G U P B -1
N31 N 1.3281(11) 0.5042(12) 0.3782(9) 0.027(4) Uani 0.5 1 d G U P B -1
C12 C 1.2067(12) 0.4934(13) 0.3835(9) 0.025(4) Uani 0.5 1 d G U P B -1
H12 H 1.167451 0.483368 0.333140 0.030 Uiso 0.5 1 calc R U P B -1
N29 N 1.1542(10) 0.5003(13) 0.4775(10) 0.015(3) Uani 0.5 1 d G U P B -1
C40 C 1.2432(14) 0.5153(14) 0.5302(8) 0.016(3) Uani 0.5 1 d G U P B -1
H40 H 1.232637 0.522519 0.595075 0.019 Uiso 0.5 1 calc R U P B -1
N30 N 1.039(2) 0.5176(15) 0.5271(17) 0.017(3) Uani 0.5 1 d . U P B -1
N33 N -0.3494(10) 0.9915(11) 0.5292(11) 0.014(3) Uani 0.5 1 d G U P A -1
C1A C -0.3275(12) 0.9854(14) 0.6214(9) 0.031(4) Uani 0.5 1 d G U P A -1
H1A H -0.383962 0.976363 0.675539 0.037 Uiso 0.5 1 calc R U P A -1
N40 N -0.2064(13) 0.9953(13) 0.6186(9) 0.027(3) Uani 0.5 1 d G U P A -1
C38 C -0.1535(9) 1.0075(12) 0.5247(10) 0.014(3) Uani 0.5 1 d G U P A -1
C9 C -0.2418(12) 1.0051(12) 0.4694(8) 0.012(3) Uani 0.5 1 d G U P A -1
H9 H -0.230892 1.011485 0.403894 0.015 Uiso 0.5 1 calc R U P A -1
C37 C -0.040(2) 1.0045(19) 0.4865(16) 0.019(3) Uani 0.5 1 d . U P A -1
H37 H -0.017902 1.013476 0.421510 0.022 Uiso 0.5 1 calc R U P A -1
O1 O -0.1794(17) 0.8933(14) 0.7733(13) 0.151(7) Uiso 1 1 d D . . . .
O4 O -0.146(4) 0.950(3) 0.931(2) 0.37(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 1.878(7) . ?
Co1 N2 1.878(7) 2_666 ?
Co1 N3 1.884(8) . ?
Co1 N3 1.885(8) 2_666 ?
Co1 N1 1.877(10) . ?
Fe2 N17 1.977(7) . ?
Fe2 N13 1.956(8) . ?
Fe2 N15 1.973(7) . ?
Fe2 C3 1.879(9) . ?
Fe2 C6 1.896(10) . ?
Fe2 C7 1.901(9) . ?
Fe1 N22 1.974(7) . ?
Fe1 C2 1.892(9) . ?
Fe1 N24 1.995(9) . ?
Fe1 C5 1.890(11) . ?
Fe1 C8 1.875(11) . ?
Fe1 N26 1.983(10) . ?
N17 N18 1.368(10) . ?
N17 C20 1.328(11) . ?
N22 N21 1.354(10) . ?
N22 C41 1.302(12) . ?
N13 N14 1.367(10) . ?
N13 C13 1.351(13) . ?
N2 C2 1.137(11) . ?
N3 C3 1.150(12) . ?
N14 C15 1.336(14) . ?
N14 B2 1.551(16) . ?
N15 N16 1.349(11) . ?
N15 C16 1.330(13) . ?
N5 C5 1.133(12) . ?
N5 Co2 1.901(8) . ?
N21 C32 1.323(12) . ?
N21 B1 1.545(14) . ?
N18 C19 1.326(13) . ?
N18 B2 1.558(15) . ?
N16 C17 1.367(14) . ?
N16 B2 1.529(17) . ?
N20 N19 1.345(15) . ?
N20 C22 1.354(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(12) . ?
N24 N23 1.391(13) . ?
N24 C26 1.316(14) . ?
N23 C25 1.338(15) . ?
N23 B1 1.532(18) . ?
N25 N26 1.373(13) . ?
N25 C28 1.325(17) . ?
N25 B1 1.532(17) . ?
N8 C8 1.182(13) . ?
C21 H21 0.9500 . ?
C21 C19 1.352(14) . ?
N26 C29 1.327(14) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(15) . ?
C6 N6 1.154(14) . ?
C19 H19 0.9500 . ?
C41 H41 0.9500 . ?
C41 C31 1.389(14) . ?
C13 C14 1.376(19) . ?
N19 C24 1.33(2) . ?
N19 B2 1.495(13) . ?
C31 H31 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.386(19) . ?
N27 C34 1.37(2) . ?
N27 N28 1.34(2) . ?
N27 B1 1.510(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.411(18) . ?
C16 H16 0.9500 . ?
C16 C18 1.345(19) . ?
C25 H25 0.9500 . ?
C25 C27 1.33(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C28 H28 0.9500 . ?
C28 C30 1.35(2) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.35(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.38(2) . ?
C34 H34 0.9500 . ?
C34 C36 1.35(2) . ?
N28 H28A 0.8800 . ?
N28 C35 1.38(2) . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.29(3) . ?
C36 H36 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.39(2) . ?
C23 H23 0.9500 . ?
C7 N7 1.135(11) . ?
N7 Co2 1.883(7) 1_545 ?
Co2 N32 1.882(10) . ?
N32 N9 1.4200 . ?
N32 C42 1.4200 . ?
N9 C39 1.4200 . ?
C39 H39 0.9500 . ?
C39 N10 1.4200 . ?
N10 C42 1.4200 . ?
N10 N11 1.36(2) . ?
C42 H42 0.9500 . ?
N1 C33 1.4200 . ?
N1 C1 1.4200 . ?
C33 H33 0.9500 . ?
C33 N12 1.4200 . ?
N12 C10 1.4200 . ?
C10 C1 1.4200 . ?
C10 C11 1.29(3) . ?
C1 H1 0.9500 . ?
C11 H11 0.9500 . ?
C11 N30 1.292(17) . ?
N11 C37 1.235(19) . ?
N4 N31 1.4200 . ?
N4 C40 1.4200 . ?
N31 C12 1.4200 . ?
C12 H12 0.9500 . ?
C12 N29 1.4200 . ?
N29 C40 1.4200 . ?
N29 N30 1.44(3) . ?
C40 H40 0.9500 . ?
N33 C1A 1.4200 . ?
N33 C9 1.4200 . ?
C1A H1A 0.9500 . ?
C1A N40 1.4200 . ?
N40 C38 1.4200 . ?
C38 C9 1.4200 . ?
C38 C37 1.36(3) . ?
C9 H9 0.9500 . ?
C37 H37 0.9500 . ?

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
N2 Co1 N2 180.0 . 2_666 ?
N2 Co1 N3 90.0(3) 2_666 2_666 ?
N2 Co1 N3 90.0(3) . 2_666 ?
N2 Co1 N3 90.0(3) . . ?
N2 Co1 N3 90.0(3) 2_666 . ?
N3 Co1 N3 180.0(4) . 2_666 ?
N1 Co1 N2 88.6(5) . . ?
N1 Co1 N2 91.4(5) . 2_666 ?
N1 Co1 N3 95.3(5) . . ?
N1 Co1 N3 84.7(5) . 2_666 ?
N13 Fe2 N17 86.9(3) . . ?
N13 Fe2 N15 90.3(3) . . ?
N15 Fe2 N17 87.0(3) . . ?
C3 Fe2 N17 89.4(3) . . ?
C3 Fe2 N13 176.1(4) . . ?
C3 Fe2 N15 90.9(3) . . ?
C3 Fe2 C6 91.9(4) . . ?
C3 Fe2 C7 87.6(4) . . ?
C6 Fe2 N17 178.4(4) . . ?
C6 Fe2 N13 91.8(4) . . ?
C6 Fe2 N15 92.1(4) . . ?
C6 Fe2 C7 91.8(4) . . ?
C7 Fe2 N17 89.2(3) . . ?
C7 Fe2 N13 91.0(4) . . ?
C7 Fe2 N15 175.9(4) . . ?
N22 Fe1 N24 87.8(3) . . ?
N22 Fe1 N26 88.1(3) . . ?
C2 Fe1 N22 91.4(3) . . ?
C2 Fe1 N24 178.9(4) . . ?
C2 Fe1 N26 92.2(4) . . ?
C5 Fe1 N22 90.9(3) . . ?
C5 Fe1 C2 88.8(4) . . ?
C5 Fe1 N24 92.0(4) . . ?
C5 Fe1 N26 178.6(4) . . ?
C8 Fe1 N22 177.9(4) . . ?
C8 Fe1 C2 90.1(4) . . ?
C8 Fe1 N24 90.6(4) . . ?
C8 Fe1 C5 90.7(4) . . ?
C8 Fe1 N26 90.3(4) . . ?
N26 Fe1 N24 87.0(4) . . ?
N18 N17 Fe2 122.5(6) . . ?
C20 N17 Fe2 131.1(6) . . ?
C20 N17 N18 106.4(7) . . ?
N21 N22 Fe1 119.2(6) . . ?
C41 N22 Fe1 133.9(7) . . ?
C41 N22 N21 106.9(8) . . ?
N14 N13 Fe2 119.5(6) . . ?
C13 N13 Fe2 132.3(7) . . ?
C13 N13 N14 108.0(8) . . ?
C2 N2 Co1 175.6(8) . . ?
C3 N3 Co1 162.3(7) . . ?
N13 N14 B2 119.4(8) . . ?
C15 N14 N13 108.2(9) . . ?
C15 N14 B2 131.8(9) . . ?
N16 N15 Fe2 118.9(6) . . ?
C16 N15 Fe2 131.6(8) . . ?
C16 N15 N16 108.7(9) . . ?
C5 N5 Co2 177.3(8) . . ?
N22 N21 B1 119.6(8) . . ?
C32 N21 N22 109.2(8) . . ?
C32 N21 B1 131.1(9) . . ?
N17 N18 B2 115.5(7) . . ?
C19 N18 N17 108.7(8) . . ?
C19 N18 B2 135.7(8) . . ?
N2 C2 Fe1 178.0(9) . . ?
N15 N16 C17 107.3(10) . . ?
N15 N16 B2 120.7(8) . . ?
C17 N16 B2 131.4(10) . . ?
N19 N20 C22 104.6(11) . . ?
N3 C3 Fe2 171.4(8) . . ?
N17 C20 H20 124.9 . . ?
N17 C20 C21 110.3(8) . . ?
C21 C20 H20 124.9 . . ?
N23 N24 Fe1 120.6(7) . . ?
C26 N24 Fe1 131.9(9) . . ?
C26 N24 N23 107.1(9) . . ?
N5 C5 Fe1 178.7(8) . . ?
N24 N23 B1 116.2(8) . . ?
C25 N23 N24 108.9(11) . . ?
C25 N23 B1 134.7(12) . . ?
N26 N25 B1 115.8(9) . . ?
C28 N25 N26 109.5(11) . . ?
C28 N25 B1 134.4(11) . . ?
C20 C21 H21 128.0 . . ?
C19 C21 C20 104.0(9) . . ?
C19 C21 H21 128.0 . . ?
N8 C8 Fe1 177.5(10) . . ?
N25 N26 Fe1 122.0(7) . . ?
C29 N26 Fe1 131.6(9) . . ?
C29 N26 N25 105.9(10) . . ?
N21 C32 H32 125.3 . . ?
N21 C32 C31 109.4(9) . . ?
C31 C32 H32 125.3 . . ?
N6 C6 Fe2 178.7(10) . . ?
N18 C19 C21 110.6(8) . . ?
N18 C19 H19 124.7 . . ?
C21 C19 H19 124.7 . . ?
N22 C41 H41 124.2 . . ?
N22 C41 C31 111.7(9) . . ?
C31 C41 H41 124.2 . . ?
N13 C13 C14 108.6(12) . . ?
N20 N19 B2 125.2(10) . . ?
C24 N19 N20 110.8(11) . . ?
C24 N19 B2 123.8(13) . . ?
C32 C31 C41 102.9(9) . . ?
C32 C31 H31 128.6 . . ?
C41 C31 H31 128.6 . . ?
N26 C29 H29 125.1 . . ?
N26 C29 C30 109.8(12) . . ?
C30 C29 H29 125.1 . . ?
C34 N27 B1 124.1(14) . . ?
N28 N27 C34 109.6(14) . . ?
N28 N27 B1 122.0(15) . . ?
N24 C26 H26 125.8 . . ?
N24 C26 C27 108.3(13) . . ?
C27 C26 H26 125.8 . . ?
N15 C16 H16 125.1 . . ?
N15 C16 C18 109.7(13) . . ?
C18 C16 H16 125.1 . . ?
N23 C25 H25 125.8 . . ?
C27 C25 N23 108.5(12) . . ?
C27 C25 H25 125.8 . . ?
N16 C17 H17 126.2 . . ?
N16 C17 C18 107.6(11) . . ?
C18 C17 H17 126.2 . . ?
N25 C28 H28 125.5 . . ?
N25 C28 C30 108.9(13) . . ?
C30 C28 H28 125.5 . . ?
C26 C27 H27 126.4 . . ?
C25 C27 C26 107.2(12) . . ?
C25 C27 H27 126.4 . . ?
C29 C30 H30 127.1 . . ?
C28 C30 C29 105.7(12) . . ?
C28 C30 H30 127.1 . . ?
N20 C22 H22 123.9 . . ?
N20 C22 C23 112.3(14) . . ?
C23 C22 H22 123.9 . . ?
N14 C15 H15 125.5 . . ?
N14 C15 C14 109.1(12) . . ?
C14 C15 H15 125.5 . . ?
N27 C34 H34 126.4 . . ?
C36 C34 N27 107.2(17) . . ?
C36 C34 H34 126.4 . . ?
N27 N28 H28A 128.3 . . ?
N27 N28 C35 103.4(18) . . ?
C35 N28 H28A 128.3 . . ?
C16 C18 C17 106.6(12) . . ?
C16 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
C13 C14 C15 106.1(12) . . ?
C13 C14 H14 127.0 . . ?
C15 C14 H14 127.0 . . ?
N23 B1 N21 107.2(9) . . ?
N23 B1 N25 108.1(10) . . ?
N25 B1 N21 108.7(9) . . ?
N27 B1 N21 106.9(10) . . ?
N27 B1 N23 114.4(11) . . ?
N27 B1 N25 111.3(11) . . ?
N28 C35 H35 123.7 . . ?
C36 C35 N28 112.7(18) . . ?
C36 C35 H35 123.7 . . ?
C34 C36 H36 126.5 . . ?
C35 C36 C34 107.0(19) . . ?
C35 C36 H36 126.5 . . ?
N19 C24 H24 125.9 . . ?
N19 C24 C23 108.3(17) . . ?
C23 C24 H24 125.9 . . ?
N14 B2 N18 106.2(9) . . ?
N16 B2 N14 107.3(8) . . ?
N16 B2 N18 106.0(9) . . ?
N19 B2 N14 109.4(10) . . ?
N19 B2 N18 114.8(9) . . ?
N19 B2 N16 112.6(11) . . ?
C22 C23 C24 103.9(16) . . ?
C22 C23 H23 128.1 . . ?
C24 C23 H23 128.1 . . ?
N7 C7 Fe2 169.4(8) . . ?
C7 N7 Co2 164.3(7) . 1_545 ?
N5 Co2 N5 180.0 . 2_676 ?
N7 Co2 N5 89.9(3) 1_565 2_676 ?
N7 Co2 N5 90.1(3) 2_666 2_676 ?
N7 Co2 N5 89.9(3) 2_666 . ?
N7 Co2 N5 90.1(3) 1_565 . ?
N7 Co2 N7 180.0 2_666 1_565 ?
N32 Co2 N5 93.9(5) . 2_676 ?
N32 Co2 N5 86.1(5) . . ?
N32 Co2 N7 89.3(5) . 2_666 ?
N32 Co2 N7 90.7(5) . 1_565 ?
N9 N32 Co2 121.6(8) . . ?
N9 N32 C42 108.0 . . ?
C42 N32 Co2 128.0(8) . . ?
C39 N9 N32 108.0 . . ?
N9 C39 H39 126.0 . . ?
N10 C39 N9 108.0 . . ?
N10 C39 H39 126.0 . . ?
C39 N10 C42 108.0 . . ?
N11 N10 C39 126.2(12) . . ?
N11 N10 C42 125.3(12) . . ?
N32 C42 N10 108.0 . . ?
N32 C42 H42 126.0 . . ?
N10 C42 H42 126.0 . . ?
C33 N1 Co1 125.0(8) . . ?
C33 N1 C1 108.0 . . ?
C1 N1 Co1 126.8(8) . . ?
N1 C33 H33 126.0 . . ?
N12 C33 N1 108.0 . . ?
N12 C33 H33 126.0 . . ?
C33 N12 C10 108.0 . . ?
C1 C10 N12 108.0 . . ?
C11 C10 N12 117.3(17) . . ?
C11 C10 C1 132.4(17) . . ?
N1 C1 H1 126.0 . . ?
C10 C1 N1 108.0 . . ?
C10 C1 H1 126.0 . . ?
C10 C11 H11 115.9 . . ?
C10 C11 N30 128.3(19) . . ?
N30 C11 H11 115.9 . . ?
C37 N11 N10 119.8(16) . . ?
C40 N4 N31 108.0 . . ?
N4 N31 C12 108.0 . . ?
N31 C12 H12 126.0 . . ?
N29 C12 N31 108.0 . . ?
N29 C12 H12 126.0 . . ?
C12 N29 N30 136.4(15) . . ?
C40 N29 C12 108.0 . . ?
C40 N29 N30 113.7(14) . . ?
N4 C40 N29 108.0 . . ?
N4 C40 H40 126.0 . . ?
N29 C40 H40 126.0 . . ?
C11 N30 N29 112.3(15) . . ?
C9 N33 C1A 108.0 . . ?
N33 C1A H1A 126.0 . . ?
N40 C1A N33 108.0 . . ?
N40 C1A H1A 126.0 . . ?
C1A N40 C38 108.0 . . ?
C9 C38 N40 108.0 . . ?
C37 C38 N40 129.6(14) . . ?
C37 C38 C9 121.4(14) . . ?
N33 C9 H9 126.0 . . ?
C38 C9 N33 108.0 . . ?
C38 C9 H9 126.0 . . ?
N11 C37 C38 120.8(18) . . ?
N11 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?

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 N1 C33 N12 175.1(11) . . . . ?
Co1 N1 C1 C10 -175.0(12) . . . . ?
Fe2 N17 N18 C19 178.9(7) . . . . ?
Fe2 N17 N18 B2 0.0(12) . . . . ?
Fe2 N17 C20 C21 -179.3(7) . . . . ?
Fe2 N13 N14 C15 174.9(9) . . . . ?
Fe2 N13 N14 B2 2.2(12) . . . . ?
Fe2 N13 C13 C14 -174.1(10) . . . . ?
Fe2 N15 N16 C17 -172.8(8) . . . . ?
Fe2 N15 N16 B2 0.1(12) . . . . ?
Fe2 N15 C16 C18 170.5(9) . . . . ?
Fe2 C7 N7 Co2 -13(7) . . . 1_545 ?
Fe1 N22 N21 C32 176.5(7) . . . . ?
Fe1 N22 N21 B1 -1.2(12) . . . . ?
Fe1 N22 C41 C31 -176.8(8) . . . . ?
Fe1 N24 N23 C25 175.1(8) . . . . ?
Fe1 N24 N23 B1 -0.9(12) . . . . ?
Fe1 N24 C26 C27 -174.2(9) . . . . ?
Fe1 N26 C29 C30 173.7(10) . . . . ?
N17 N18 C19 C21 0.9(13) . . . . ?
N17 N18 B2 N14 -57.0(11) . . . . ?
N17 N18 B2 N16 56.9(11) . . . . ?
N17 N18 B2 N19 -178.0(10) . . . . ?
N17 C20 C21 C19 0.4(11) . . . . ?
N22 N21 C32 C31 1.5(13) . . . . ?
N22 N21 B1 N23 59.8(12) . . . . ?
N22 N21 B1 N25 -56.8(13) . . . . ?
N22 N21 B1 N27 -177.1(10) . . . . ?
N22 C41 C31 C32 0.3(14) . . . . ?
N13 N14 C15 C14 0.7(17) . . . . ?
N13 N14 B2 N18 57.1(12) . . . . ?
N13 N14 B2 N16 -55.9(12) . . . . ?
N13 N14 B2 N19 -178.4(10) . . . . ?
N13 C13 C14 C15 -1.0(19) . . . . ?
N2 Co1 N3 C3 100(2) . . . . ?
N2 Co1 N3 C3 -80(2) 2_666 . . . ?
N2 Co1 N1 C33 34.4(10) . . . . ?
N2 Co1 N1 C33 -145.6(10) 2_666 . . . ?
N2 Co1 N1 C1 28.6(10) 2_666 . . . ?
N2 Co1 N1 C1 -151.4(10) . . . . ?
N3 Co1 N1 C33 124.5(10) 2_666 . . . ?
N3 Co1 N1 C33 -55.5(10) . . . . ?
N3 Co1 N1 C1 118.8(10) . . . . ?
N3 Co1 N1 C1 -61.2(10) 2_666 . . . ?
N14 N13 C13 C14 1.4(15) . . . . ?
N14 C15 C14 C13 0(2) . . . . ?
N15 N16 C17 C18 1.6(14) . . . . ?
N15 N16 B2 N14 54.7(12) . . . . ?
N15 N16 B2 N18 -58.5(12) . . . . ?
N15 N16 B2 N19 175.1(9) . . . . ?
N15 C16 C18 C17 0.6(16) . . . . ?
N5 Co2 N32 N9 -152.5(10) . . . . ?
N5 Co2 N32 N9 27.5(10) 2_676 . . . ?
N5 Co2 N32 C42 47.3(10) . . . . ?
N5 Co2 N32 C42 -132.7(10) 2_676 . . . ?
N21 N22 C41 C31 0.5(12) . . . . ?
N21 C32 C31 C41 -1.1(14) . . . . ?
N18 N17 C20 C21 0.1(10) . . . . ?
N16 N15 C16 C18 0.5(14) . . . . ?
N16 C17 C18 C16 -1.4(16) . . . . ?
N20 N19 C24 C23 3(2) . . . . ?
N20 N19 B2 N14 -119.8(14) . . . . ?
N20 N19 B2 N18 0(2) . . . . ?
N20 N19 B2 N16 121.0(14) . . . . ?
N20 C22 C23 C24 1(2) . . . . ?
C20 N17 N18 C19 -0.6(11) . . . . ?
C20 N17 N18 B2 -179.5(9) . . . . ?
C20 C21 C19 N18 -0.8(12) . . . . ?
N24 N23 C25 C27 -0.7(15) . . . . ?
N24 N23 B1 N21 -56.8(12) . . . . ?
N24 N23 B1 N25 60.3(11) . . . . ?
N24 N23 B1 N27 -175.1(10) . . . . ?
N24 C26 C27 C25 1.3(16) . . . . ?
N23 N24 C26 C27 -1.7(14) . . . . ?
N23 C25 C27 C26 -0.3(16) . . . . ?
N25 N26 C29 C30 1.7(15) . . . . ?
N25 C28 C30 C29 1.6(19) . . . . ?
N26 N25 C28 C30 -0.6(18) . . . . ?
N26 N25 B1 N21 55.8(13) . . . . ?
N26 N25 B1 N23 -60.2(12) . . . . ?
N26 N25 B1 N27 173.3(10) . . . . ?
N26 C29 C30 C28 -2.0(18) . . . . ?
C32 N21 B1 N23 -117.4(12) . . . . ?
C32 N21 B1 N25 125.9(12) . . . . ?
C32 N21 B1 N27 5.7(18) . . . . ?
C19 N18 B2 N14 124.5(12) . . . . ?
C19 N18 B2 N16 -121.6(13) . . . . ?
C19 N18 B2 N19 3(2) . . . . ?
C41 N22 N21 C32 -1.2(11) . . . . ?
C41 N22 N21 B1 -179.0(10) . . . . ?
C13 N13 N14 C15 -1.3(13) . . . . ?
C13 N13 N14 B2 -174.0(10) . . . . ?
N19 N20 C22 C23 0.9(19) . . . . ?
N19 C24 C23 C22 -2(2) . . . . ?
N27 C34 C36 C35 -1(2) . . . . ?
N27 N28 C35 C36 -5(2) . . . . ?
C26 N24 N23 C25 1.5(13) . . . . ?
C26 N24 N23 B1 -174.4(10) . . . . ?
C16 N15 N16 C17 -1.3(12) . . . . ?
C16 N15 N16 B2 171.5(10) . . . . ?
C25 N23 B1 N21 128.6(13) . . . . ?
C25 N23 B1 N25 -114.4(14) . . . . ?
C25 N23 B1 N27 10.2(19) . . . . ?
C17 N16 B2 N14 -134.4(12) . . . . ?
C17 N16 B2 N18 112.4(13) . . . . ?
C17 N16 B2 N19 -14.0(18) . . . . ?
C28 N25 N26 Fe1 -173.7(10) . . . . ?
C28 N25 N26 C29 -0.7(14) . . . . ?
C28 N25 B1 N21 -131.8(15) . . . . ?
C28 N25 B1 N23 112.2(16) . . . . ?
C28 N25 B1 N27 -14(2) . . . . ?
C22 N20 N19 C24 -2.6(18) . . . . ?
C22 N20 N19 B2 -178.9(14) . . . . ?
C15 N14 B2 N18 -113.5(14) . . . . ?
C15 N14 B2 N16 133.4(13) . . . . ?
C15 N14 B2 N19 10.9(19) . . . . ?
C34 N27 N28 C35 3.8(18) . . . . ?
C34 N27 B1 N21 72.0(17) . . . . ?
C34 N27 B1 N23 -169.6(13) . . . . ?
C34 N27 B1 N25 -46.7(18) . . . . ?
N28 N27 C34 C36 -2(2) . . . . ?
N28 N27 B1 N21 -82.0(16) . . . . ?
N28 N27 B1 N23 36.5(17) . . . . ?
N28 N27 B1 N25 159.4(13) . . . . ?
N28 C35 C36 C34 4(2) . . . . ?
B1 N21 C32 C31 178.9(12) . . . . ?
B1 N23 C25 C27 174.2(12) . . . . ?
B1 N25 N26 Fe1 0.6(13) . . . . ?
B1 N25 N26 C29 173.5(10) . . . . ?
B1 N25 C28 C30 -173.3(14) . . . . ?
B1 N27 C34 C36 -158.6(14) . . . . ?
B1 N27 N28 C35 161.1(13) . . . . ?
C24 N19 B2 N14 64(2) . . . . ?
C24 N19 B2 N18 -176.4(15) . . . . ?
C24 N19 B2 N16 -55(2) . . . . ?
B2 N14 C15 C14 172.1(13) . . . . ?
B2 N18 C19 C21 179.4(12) . . . . ?
B2 N16 C17 C18 -170.2(12) . . . . ?
B2 N19 C24 C23 179.6(16) . . . . ?
N7 Co2 N32 N9 -62.6(10) 2_666 . . . ?
N7 Co2 N32 N9 117.4(10) 1_565 . . . ?
N7 Co2 N32 C42 137.2(10) 2_666 . . . ?
N7 Co2 N32 C42 -42.8(10) 1_565 . . . ?
Co2 N32 N9 C39 -163.7(12) . . . . ?
Co2 N32 C42 N10 162.3(12) . . . . ?
N32 N9 C39 N10 0.0 . . . . ?
N9 N32 C42 N10 0.0 . . . . ?
N9 C39 N10 C42 0.0 . . . . ?
N9 C39 N10 N11 -172.2(19) . . . . ?
C39 N10 C42 N32 0.0 . . . . ?
C39 N10 N11 C37 -5(2) . . . . ?
N10 N11 C37 C38 -172(3) . . . . ?
C42 N32 N9 C39 0.0 . . . . ?
C42 N10 N11 C37 -175.6(12) . . . . ?
N1 Co1 N3 C3 -172(2) . . . . ?
N1 C33 N12 C10 0.0 . . . . ?
C33 N1 C1 C10 0.0 . . . . ?
C33 N12 C10 C1 0.0 . . . . ?
C33 N12 C10 C11 165(2) . . . . ?
N12 C10 C1 N1 0.0 . . . . ?
N12 C10 C11 N30 6(3) . . . . ?
C10 C11 N30 N29 166(3) . . . . ?
C1 N1 C33 N12 0.0 . . . . ?
C1 C10 C11 N30 166.9(14) . . . . ?
C11 C10 C1 N1 -162(3) . . . . ?
N11 N10 C42 N32 172.3(19) . . . . ?
N4 N31 C12 N29 0.0 . . . . ?
N31 N4 C40 N29 0.0 . . . . ?
N31 C12 N29 C40 0.0 . . . . ?
N31 C12 N29 N30 163(2) . . . . ?
C12 N29 C40 N4 0.0 . . . . ?
C12 N29 N30 C11 21(2) . . . . ?
C40 N4 N31 C12 0.0 . . . . ?
C40 N29 N30 C11 -177.0(12) . . . . ?
N30 N29 C40 N4 -167.1(17) . . . . ?
N33 C1A N40 C38 0.0 . . . . ?
C1A N33 C9 C38 0.0 . . . . ?
C1A N40 C38 C9 0.0 . . . . ?
C1A N40 C38 C37 -169(2) . . . . ?
N40 C38 C9 N33 0.0 . . . . ?
N40 C38 C37 N11 -1(3) . . . . ?
C9 N33 C1A N40 0.0 . . . . ?
C9 C38 C37 N11 -167.8(12) . . . . ?
C37 C38 C9 N33 170(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
