# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_lqy3282_0m
_database_code_depnum_ccdc_archive 'CCDC 2390409'
loop_
_audit_author_name
_audit_author_address
'YAO BINLING'
;Hubei Normal University
China
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_audit_creation_date             2024-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H33 B2 Co Fe2 N25, 4(C H4 O), 5(H2 O)'
_chemical_formula_sum            'C43 H59 B2 Co Fe2 N25 O9'
_chemical_formula_weight         1262.40
_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                   11.5164(4)
_cell_length_b                   16.3636(6)
_cell_length_c                   16.3579(6)
_cell_angle_alpha                75.334(2)
_cell_angle_beta                 83.4110(10)
_cell_angle_gamma                74.951(2)
_cell_volume                     2875.96(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9221
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.211
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58468
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.480
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9389
_reflns_number_total             11845
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.121
_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     740
_refine_ls_number_reflns         11845
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0629
_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)+(0.0890P)²+9.9408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O1(H1B), O4(H4), C39(H39A,H39B,H39C), O6(H6), C41(H41A,H41B,H41C), O8(H8A,
 H8B), O9(H9A,H9B), O5(H5D,H5E), O3(H3A,H3B), O7(H7A), O2(H2B,H2C), C21(H21A,
 H21B,H21C)
3.b Ternary CH refined with riding coordinates:
 C12(H12), B2(H2A), B1(H1A)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C10(H10), C14(H14), C20(H20), C24(H24), C26(H26), C28(H28),
 C30(H30), C34(H34), C38(H38), C40(H40), C42(H42), C43(H43), C11(H11), C23(H23),
  C3(H3), C25(H25), C13(H13), C7(H7), C29(H29), C15(H15), C31(H31), C2(H2),
 C33(H33), C17(H17), C35(H35), C9(H9), C37(H37), C19(H19)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.52301(4) 0.33943(3) 0.40535(3) 0.01454(14) Uani 1 1 d . . . . .
Fe2 Fe 0.24649(5) 0.16391(3) 0.59233(4) 0.02030(15) Uani 1 1 d . . . . .
Fe1 Fe 0.25227(5) 0.43540(5) 0.15508(4) 0.02504(17) Uani 1 1 d . . . . .
N10 N 0.4080(3) 0.4532(2) 0.4452(2) 0.0162(6) Uani 1 1 d . . . . .
N11 N 0.6193(3) 0.4383(2) 0.3704(2) 0.0161(6) Uani 1 1 d . . . . .
N12 N 0.4370(3) 0.5269(2) 0.3954(2) 0.0169(6) Uani 1 1 d . . . . .
N15 N 0.6751(3) 0.2734(2) 0.4807(2) 0.0193(7) Uani 1 1 d . . . . .
N13 N 0.6418(3) 0.2865(2) 0.3092(2) 0.0209(7) Uani 1 1 d . . . . .
N14 N 0.7610(3) 0.2861(2) 0.3052(2) 0.0205(7) Uani 1 1 d . . . . .
N16 N 0.7869(3) 0.2806(2) 0.4484(2) 0.0202(7) Uani 1 1 d . . . . .
N9 N 0.3934(3) 0.3769(2) 0.3153(2) 0.0232(7) Uani 1 1 d . . . . .
N17 N 0.4267(3) 0.2596(2) 0.4846(2) 0.0214(7) Uani 1 1 d . . . . .
N20 N 0.3644(3) 0.0517(2) 0.6047(2) 0.0234(7) Uani 1 1 d . . . . .
N3 N 0.1450(3) 0.5449(3) 0.1772(2) 0.0270(8) Uani 1 1 d . . . . .
N25 N 0.1687(3) 0.0625(2) 0.4966(2) 0.0249(8) Uani 1 1 d . . . . .
N4 N 0.1260(3) 0.6183(3) 0.1134(2) 0.0289(8) Uani 1 1 d . . . . .
N5 N 0.3717(3) 0.5038(3) 0.1058(2) 0.0295(9) Uani 1 1 d . . . . .
N24 N 0.1890(3) 0.1422(2) 0.4919(2) 0.0225(7) Uani 1 1 d . . . . .
N21 N 0.3305(3) -0.0183(2) 0.5935(2) 0.0244(8) Uani 1 1 d . . . . .
N22 N 0.1303(3) 0.1025(2) 0.6646(2) 0.0266(8) Uani 1 1 d . . . . .
N23 N 0.1213(3) 0.0254(2) 0.6517(2) 0.0253(8) Uani 1 1 d . . . . .
C1 C 0.2912(3) 0.4777(3) 0.4654(2) 0.0188(8) Uani 1 1 d . . . . .
H1 H 0.2451 0.4402 0.4998 0.023 Uiso 1 1 calc R U . . .
N1 N 0.1855(3) 0.4640(3) 0.0427(2) 0.0324(9) Uani 1 1 d . . . . .
N6 N 0.3344(3) 0.5833(3) 0.0518(2) 0.0313(9) Uani 1 1 d . . . . .
N2 N 0.1709(4) 0.5462(3) -0.0068(2) 0.0359(10) Uani 1 1 d . . . . .
N7 N 0.0554(3) 0.3420(3) 0.2440(2) 0.0299(8) Uani 1 1 d . . . . .
C4 C 0.5559(3) 0.5198(2) 0.3621(2) 0.0171(7) Uani 1 1 d . . . . .
C6 C 0.7376(3) 0.4230(3) 0.3468(2) 0.0183(8) Uani 1 1 d . . . . .
C8 C 0.6920(4) 0.2209(3) 0.5582(3) 0.0234(9) Uani 1 1 d . . . . .
H8 H 0.6295 0.2035 0.5964 0.028 Uiso 1 1 calc R U . . .
O1 O 0.3564(4) 0.7692(3) 0.2395(3) 0.0555(11) Uani 1 1 d . . . . .
H1B H 0.4037 0.7896 0.2125 0.083 Uiso 1 1 d R U . . .
C10 C 0.6309(4) 0.2491(3) 0.2479(3) 0.0226(8) Uani 1 1 d . . . . .
H10 H 0.5575 0.2398 0.2353 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8029(3) 0.3279(3) 0.3609(3) 0.0201(8) Uani 1 1 d . . . . .
H12 H 0.8908 0.3240 0.3475 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2447(4) 0.5665(3) 0.4290(3) 0.0242(9) Uani 1 1 d . . . . .
H14 H 0.1641 0.5993 0.4342 0.029 Uiso 1 1 calc R U . . .
N18 N 0.0695(4) 0.3443(3) 0.5669(3) 0.0393(10) Uani 1 1 d . . . . .
C16 C 0.3317(4) 0.4011(3) 0.2586(3) 0.0226(9) Uani 1 1 d . . . . .
C18 C 0.1339(4) 0.2756(3) 0.5774(3) 0.0264(9) Uani 1 1 d . . . . .
C20 C 0.0745(4) 0.5644(3) 0.2434(3) 0.0277(10) Uani 1 1 d . . . . .
H20 H 0.0699 0.5254 0.2970 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3594(3) 0.2234(2) 0.5253(3) 0.0197(8) Uani 1 1 d . . . . .
C24 C 0.8226(4) 0.2500(3) 0.2426(3) 0.0238(9) Uani 1 1 d . . . . .
H24 H 0.9062 0.2431 0.2277 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1682(4) 0.1888(3) 0.4127(3) 0.0250(9) Uani 1 1 d . . . . .
H26 H 0.1753 0.2471 0.3918 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4881(4) 0.4937(4) 0.1182(3) 0.0312(10) Uani 1 1 d . . . . .
H28 H 0.5367 0.4442 0.1534 0.037 Uiso 1 1 calc R U . . .
C30 C 0.7417(4) 0.2251(3) 0.2046(3) 0.0256(9) Uani 1 1 d . . . . .
H30 H 0.7574 0.1975 0.1586 0.031 Uiso 1 1 calc R U . . .
C32 C 0.1305(4) 0.3747(3) 0.2102(3) 0.0259(9) Uani 1 1 d . . . . .
C34 C 0.8142(4) 0.1954(3) 0.5752(3) 0.0278(9) Uani 1 1 d . . . . .
H34 H 0.8496 0.1590 0.6256 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3007(4) 0.1881(3) 0.6880(3) 0.0289(10) Uani 1 1 d . . . . .
N19 N 0.3322(5) 0.2024(3) 0.7457(3) 0.0442(11) Uani 1 1 d . . . . .
N8 N 0.4038(5) 0.2622(3) 0.1213(3) 0.0455(12) Uani 1 1 d . . . . .
C38 C 0.6038(4) 0.5915(3) 0.3248(3) 0.0244(9) Uani 1 1 d . . . . .
H38 H 0.5559 0.6494 0.3178 0.029 Uiso 1 1 calc R U . . .
C40 C 0.8719(4) 0.2340(3) 0.5038(3) 0.0249(9) Uani 1 1 d . . . . .
H40 H 0.9561 0.2291 0.4949 0.030 Uiso 1 1 calc R U . . .
C42 C 0.4827(4) 0.0271(3) 0.6154(3) 0.0282(9) Uani 1 1 d . . . . .
H42 H 0.5301 0.0634 0.6242 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3398(4) 0.5954(3) 0.3848(3) 0.0241(9) Uani 1 1 d . . . . .
H43 H 0.3382 0.6528 0.3527 0.029 Uiso 1 1 calc R U . . .
C11 C 0.0477(4) -0.0090(3) 0.7130(3) 0.0296(10) Uani 1 1 d . . . . .
H11 H 0.0276 -0.0630 0.7187 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7934(4) 0.4895(3) 0.3103(3) 0.0238(9) Uani 1 1 d . . . . .
H23 H 0.8768 0.4776 0.2937 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5272(4) 0.5659(4) 0.0723(3) 0.0339(11) Uani 1 1 d . . . . .
H3 H 0.6054 0.5756 0.0698 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0085(4) 0.6504(3) 0.2225(3) 0.0336(11) Uani 1 1 d . . . . .
H25 H -0.0488 0.6808 0.2576 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7243(4) 0.5741(3) 0.2987(3) 0.0270(9) Uani 1 1 d . . . . .
H13 H 0.7603 0.6210 0.2724 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3485(4) 0.3273(4) 0.1344(3) 0.0346(12) Uani 1 1 d . . . . .
C7 C 0.1348(4) 0.1400(3) 0.3657(3) 0.0304(10) Uani 1 1 d . . . . .
H7 H 0.1151 0.1575 0.3080 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4281(4) -0.0854(3) 0.5974(3) 0.0306(10) Uani 1 1 d . . . . .
H29 H 0.4288 -0.1417 0.5911 0.037 Uiso 1 1 calc R U . . .
C15 C 0.0060(4) 0.0469(3) 0.7663(3) 0.0369(12) Uani 1 1 d . . . . .
H15 H -0.0478 0.0399 0.8147 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0607(4) 0.1162(3) 0.7334(3) 0.0328(11) Uani 1 1 d . . . . .
H31 H 0.0500 0.1656 0.7564 0.039 Uiso 1 1 calc R U . . .
C2 C 0.1364(4) 0.0603(3) 0.4208(3) 0.0313(10) Uani 1 1 d . . . . .
H2 H 0.1178 0.0121 0.4074 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5261(4) -0.0596(3) 0.6119(3) 0.0322(10) Uani 1 1 d . . . . .
H33 H 0.6065 -0.0935 0.6182 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1536(4) 0.4159(4) -0.0021(3) 0.0367(12) Uani 1 1 d . . . . .
H17 H 0.1549 0.3558 0.0171 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0445(4) 0.6822(3) 0.1393(3) 0.0338(11) Uani 1 1 d . . . . .
H35 H 0.0161 0.7395 0.1064 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1296(4) 0.5491(4) -0.0816(3) 0.0427(14) Uani 1 1 d . . . . .
H9 H 0.1114 0.5991 -0.1269 0.051 Uiso 1 1 calc R U . . .
C37 C 0.4280(4) 0.6208(4) 0.0309(3) 0.0353(11) Uani 1 1 d . . . . .
H37 H 0.4262 0.6760 -0.0062 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1183(5) 0.4673(5) -0.0812(3) 0.0455(15) Uani 1 1 d . . . . .
H19 H 0.0920 0.4496 -0.1255 0.055 Uiso 1 1 calc R U . . .
B2 B 0.1980(4) -0.0090(3) 0.5789(3) 0.0263(10) Uani 1 1 d . . . . .
H2A H 0.1830 -0.0652 0.5745 0.032 Uiso 1 1 calc R U . . .
B1 B 0.2019(5) 0.6154(4) 0.0291(3) 0.0331(12) Uani 1 1 d . . . . .
H1A H 0.1862 0.6735 -0.0117 0.040 Uiso 1 1 calc R U . . .
O4 O 0.6580(8) 0.0992(4) 0.0980(4) 0.114(3) Uani 1 1 d . . . . .
H4 H 0.5920 0.1066 0.0778 0.171 Uiso 1 1 d R U . . .
C39 C 0.6513(10) 0.0372(5) 0.1747(5) 0.084(3) Uani 1 1 d . . . . .
H39A H 0.6500 -0.0182 0.1625 0.126 Uiso 1 1 d R U . . .
H39B H 0.7214 0.0288 0.2074 0.126 Uiso 1 1 d R U . . .
H39C H 0.5775 0.0577 0.2074 0.126 Uiso 1 1 d R U . . .
C5 C 0.2659(6) 0.7534(5) 0.1959(5) 0.0628(18) Uani 1 1 d . . . . .
H5A H 0.2335 0.8058 0.1528 0.094 Uiso 1 1 calc R U . . .
H5B H 0.2008 0.7385 0.2365 0.094 Uiso 1 1 calc R U . . .
H5C H 0.3018 0.7050 0.1687 0.094 Uiso 1 1 calc R U . . .
O6 O 0.3374(9) -0.0061(6) 0.1253(5) 0.138(3) Uani 1 1 d . . . . .
H6 H 0.3837 0.0227 0.1004 0.207 Uiso 1 1 d R U . . .
C41 C 0.3023(11) -0.0011(9) 0.2121(7) 0.123(4) Uani 1 1 d . U . . .
H41A H 0.2151 0.0226 0.2170 0.185 Uiso 1 1 d R U . . .
H41B H 0.3439 0.0371 0.2283 0.185 Uiso 1 1 d R U . . .
H41C H 0.3234 -0.0593 0.2495 0.185 Uiso 1 1 d R U . . .
O8 O 0.9978(8) 0.1158(4) -0.0156(4) 0.110(2) Uani 1 1 d . . . . .
H8A H 1.0549 0.0728 -0.0148 0.165 Uiso 1 1 d R U . . .
H8B H 0.9392 0.0905 0.0039 0.165 Uiso 1 1 d R U . . .
O9 O 0.8134(8) 0.0348(5) -0.0167(4) 0.132(3) Uani 1 1 d . . . . .
H9A H 0.7679 0.0562 0.0228 0.198 Uiso 1 1 d R U . . .
H9B H 0.7641 0.0225 -0.0487 0.198 Uiso 1 1 d R U . . .
O5 O 0.4768(7) 0.1572(5) 0.8757(4) 0.107(2) Uani 1 1 d . . . . .
H5D H 0.5319 0.1121 0.8787 0.161 Uiso 1 1 d R U . . .
H5E H 0.4330 0.1694 0.8354 0.161 Uiso 1 1 d R U . . .
O3 O 0.4478(8) 0.1323(5) 0.0401(5) 0.119(3) Uani 1 1 d . . . . .
H3A H 0.4257 0.1605 -0.0106 0.178 Uiso 1 1 d R U . . .
H3B H 0.4012 0.1524 0.0751 0.178 Uiso 1 1 d R U . . .
O7 O 0.0423(6) 0.1545(4) 0.1352(4) 0.0913(18) Uani 1 1 d . . . . .
H7A H 0.0107 0.1379 0.0991 0.137 Uiso 1 1 d R U . . .
O2 O -0.0140(6) 0.4716(5) 0.4296(4) 0.112(2) Uani 1 1 d . . . . .
H2B H 0.0000 0.4464 0.4702 0.169 Uiso 1 1 d R U . . .
H2C H -0.0476 0.5271 0.4194 0.169 Uiso 1 1 d R U . . .
C21 C 0.1122(15) 0.2010(10) 0.0976(10) 0.174(8) Uani 1 1 d . . . . .
H21A H 0.1228 0.2004 0.0374 0.262 Uiso 1 1 d R U . . .
H21B H 0.1901 0.1776 0.1236 0.262 Uiso 1 1 d R U . . .
H21C H 0.0794 0.2610 0.1035 0.262 Uiso 1 1 d R U . . .


_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 N10 2.187(3) . ?
Co1 N11 2.120(3) . ?
Co1 N15 2.143(3) . ?
Co1 N13 2.162(3) . ?
Co1 N9 2.084(4) . ?
Co1 N17 2.045(3) . ?
Fe2 N20 1.959(3) . ?
Fe2 N24 1.983(4) . ?
Fe2 N22 1.983(3) . ?
Fe2 C18 1.923(4) . ?
Fe2 C22 1.905(4) . ?
Fe2 C36 1.914(5) . ?
Fe1 N3 1.986(4) . ?
Fe1 N5 1.971(4) . ?
Fe1 N1 1.973(4) . ?
Fe1 C16 1.904(4) . ?
Fe1 C32 1.935(4) . ?
Fe1 C27 1.915(6) . ?
N10 N12 1.371(4) . ?
N10 C1 1.327(5) . ?
N11 C4 1.326(5) . ?
N11 C6 1.348(5) . ?
N12 C4 1.401(5) . ?
N12 C43 1.354(5) . ?
N15 N16 1.357(4) . ?
N15 C8 1.342(5) . ?
N13 N14 1.365(5) . ?
N13 C10 1.333(5) . ?
N14 C12 1.454(5) . ?
N14 C24 1.351(5) . ?
N16 C12 1.461(5) . ?
N16 C40 1.351(5) . ?
N9 C16 1.159(6) . ?
N17 C22 1.147(5) . ?
N20 N21 1.361(5) . ?
N20 C42 1.335(6) . ?
N3 N4 1.363(5) . ?
N3 C20 1.332(6) . ?
N25 N24 1.365(5) . ?
N25 C2 1.346(6) . ?
N25 B2 1.548(6) . ?
N4 C35 1.333(7) . ?
N4 B1 1.550(6) . ?
N5 N6 1.368(6) . ?
N5 C28 1.341(6) . ?
N24 C26 1.339(6) . ?
N21 C29 1.347(5) . ?
N21 B2 1.533(6) . ?
N22 N23 1.363(5) . ?
N22 C31 1.336(6) . ?
N23 C11 1.345(5) . ?
N23 B2 1.535(6) . ?
C1 H1 0.9500 . ?
C1 C14 1.408(6) . ?
N1 N2 1.361(6) . ?
N1 C17 1.340(6) . ?
N6 C37 1.344(6) . ?
N6 B1 1.535(7) . ?
N2 C9 1.349(6) . ?
N2 B1 1.533(7) . ?
N7 C32 1.149(6) . ?
C4 C38 1.396(5) . ?
C6 C12 1.513(6) . ?
C6 C23 1.379(5) . ?
C8 H8 0.9500 . ?
C8 C34 1.400(6) . ?
O1 H1B 0.7533 . ?
O1 C5 1.437(7) . ?
C10 H10 0.9500 . ?
C10 C30 1.398(6) . ?
C12 H12 1.0000 . ?
C14 H14 0.9500 . ?
C14 C43 1.364(6) . ?
N18 C18 1.159(6) . ?
C20 H20 0.9500 . ?
C20 C25 1.391(7) . ?
C24 H24 0.9500 . ?
C24 C30 1.370(6) . ?
C26 H26 0.9500 . ?
C26 C7 1.383(7) . ?
C28 H28 0.9500 . ?
C28 C3 1.382(7) . ?
C30 H30 0.9500 . ?
C34 H34 0.9500 . ?
C34 C40 1.367(6) . ?
C36 N19 1.144(7) . ?
N8 C27 1.148(7) . ?
C38 H38 0.9500 . ?
C38 C13 1.382(6) . ?
C40 H40 0.9500 . ?
C42 H42 0.9500 . ?
C42 C33 1.389(6) . ?
C43 H43 0.9500 . ?
C11 H11 0.9500 . ?
C11 C15 1.382(7) . ?
C23 H23 0.9500 . ?
C23 C13 1.384(6) . ?
C3 H3 0.9500 . ?
C3 C37 1.381(8) . ?
C25 H25 0.9500 . ?
C25 C35 1.384(6) . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
C7 C2 1.382(7) . ?
C29 H29 0.9500 . ?
C29 C33 1.366(7) . ?
C15 H15 0.9500 . ?
C15 C31 1.399(6) . ?
C31 H31 0.9500 . ?
C2 H2 0.9500 . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C17 C19 1.391(7) . ?
C35 H35 0.9500 . ?
C9 H9 0.9500 . ?
C9 C19 1.376(9) . ?
C37 H37 0.9500 . ?
C19 H19 0.9500 . ?
B2 H2A 1.0000 . ?
B1 H1A 1.0000 . ?
O4 H4 0.8316 . ?
O4 C39 1.408(8) . ?
C39 H39A 0.9801 . ?
C39 H39B 0.9801 . ?
C39 H39C 0.9798 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 H6 0.8095 . ?
O6 C41 1.448(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9799 . ?
C41 H41C 0.9801 . ?
O8 H8A 0.8270 . ?
O8 H8B 0.8699 . ?
O9 H9A 0.8700 . ?
O9 H9B 0.9043 . ?
O5 H5D 0.8342 . ?
O5 H5E 0.8280 . ?
O3 H3A 0.8699 . ?
O3 H3B 0.8101 . ?
O7 H7A 0.8577 . ?
O7 C21 1.255(12) . ?
O2 H2B 0.6984 . ?
O2 H2C 0.8703 . ?
C21 H21A 0.9802 . ?
C21 H21B 0.9799 . ?
C21 H21C 0.9800 . ?

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
N11 Co1 N10 73.48(12) . . ?
N11 Co1 N15 82.19(12) . . ?
N11 Co1 N13 83.35(12) . . ?
N15 Co1 N10 114.80(13) . . ?
N15 Co1 N13 81.87(13) . . ?
N13 Co1 N10 148.55(13) . . ?
N9 Co1 N10 80.58(13) . . ?
N9 Co1 N11 103.80(13) . . ?
N9 Co1 N15 164.61(13) . . ?
N9 Co1 N13 84.74(13) . . ?
N17 Co1 N10 91.14(12) . . ?
N17 Co1 N11 156.27(14) . . ?
N17 Co1 N15 88.35(13) . . ?
N17 Co1 N13 116.90(13) . . ?
N17 Co1 N9 90.97(14) . . ?
N20 Fe2 N24 88.72(15) . . ?
N20 Fe2 N22 88.50(14) . . ?
N22 Fe2 N24 88.98(15) . . ?
C18 Fe2 N20 178.24(16) . . ?
C18 Fe2 N24 90.88(17) . . ?
C18 Fe2 N22 93.21(16) . . ?
C22 Fe2 N20 91.56(15) . . ?
C22 Fe2 N24 92.45(16) . . ?
C22 Fe2 N22 178.57(17) . . ?
C22 Fe2 C18 86.74(16) . . ?
C22 Fe2 C36 86.80(18) . . ?
C36 Fe2 N20 92.59(18) . . ?
C36 Fe2 N24 178.50(16) . . ?
C36 Fe2 N22 91.77(18) . . ?
C36 Fe2 C18 87.8(2) . . ?
N5 Fe1 N3 87.02(16) . . ?
N5 Fe1 N1 89.15(15) . . ?
N1 Fe1 N3 89.21(17) . . ?
C16 Fe1 N3 96.13(16) . . ?
C16 Fe1 N5 88.38(16) . . ?
C16 Fe1 N1 173.99(17) . . ?
C16 Fe1 C32 89.41(17) . . ?
C16 Fe1 C27 84.93(19) . . ?
C32 Fe1 N3 88.86(17) . . ?
C32 Fe1 N5 175.10(18) . . ?
C32 Fe1 N1 93.46(16) . . ?
C27 Fe1 N3 177.00(16) . . ?
C27 Fe1 N5 95.82(18) . . ?
C27 Fe1 N1 89.87(19) . . ?
C27 Fe1 C32 88.34(19) . . ?
N12 N10 Co1 109.1(2) . . ?
C1 N10 Co1 134.2(3) . . ?
C1 N10 N12 104.8(3) . . ?
C4 N11 Co1 117.2(2) . . ?
C4 N11 C6 119.1(3) . . ?
C6 N11 Co1 123.2(3) . . ?
N10 N12 C4 117.6(3) . . ?
C43 N12 N10 111.4(3) . . ?
C43 N12 C4 130.9(3) . . ?
N16 N15 Co1 119.4(2) . . ?
C8 N15 Co1 135.6(3) . . ?
C8 N15 N16 105.0(3) . . ?
N14 N13 Co1 119.1(3) . . ?
C10 N13 Co1 136.1(3) . . ?
C10 N13 N14 104.8(3) . . ?
N13 N14 C12 119.2(3) . . ?
C24 N14 N13 111.6(3) . . ?
C24 N14 C12 129.1(3) . . ?
N15 N16 C12 119.6(3) . . ?
C40 N16 N15 111.4(3) . . ?
C40 N16 C12 128.8(3) . . ?
C16 N9 Co1 171.9(3) . . ?
C22 N17 Co1 170.8(3) . . ?
N21 N20 Fe2 119.3(3) . . ?
C42 N20 Fe2 133.2(3) . . ?
C42 N20 N21 107.2(3) . . ?
N4 N3 Fe1 119.5(3) . . ?
C20 N3 Fe1 133.5(3) . . ?
C20 N3 N4 106.8(4) . . ?
N24 N25 B2 118.4(4) . . ?
C2 N25 N24 109.2(4) . . ?
C2 N25 B2 131.9(4) . . ?
N3 N4 B1 117.9(4) . . ?
C35 N4 N3 110.0(4) . . ?
C35 N4 B1 132.1(4) . . ?
N6 N5 Fe1 118.9(3) . . ?
C28 N5 Fe1 133.7(4) . . ?
C28 N5 N6 107.2(4) . . ?
N25 N24 Fe2 119.0(3) . . ?
C26 N24 Fe2 134.1(3) . . ?
C26 N24 N25 106.8(4) . . ?
N20 N21 B2 118.9(3) . . ?
C29 N21 N20 108.7(4) . . ?
C29 N21 B2 132.4(4) . . ?
N23 N22 Fe2 119.1(3) . . ?
C31 N22 Fe2 133.1(3) . . ?
C31 N22 N23 107.5(3) . . ?
N22 N23 B2 118.6(3) . . ?
C11 N23 N22 109.0(4) . . ?
C11 N23 B2 132.2(4) . . ?
N10 C1 H1 124.4 . . ?
N10 C1 C14 111.2(4) . . ?
C14 C1 H1 124.4 . . ?
N2 N1 Fe1 120.0(3) . . ?
C17 N1 Fe1 132.8(4) . . ?
C17 N1 N2 107.2(4) . . ?
N5 N6 B1 119.2(4) . . ?
C37 N6 N5 108.7(4) . . ?
C37 N6 B1 132.0(5) . . ?
N1 N2 B1 118.2(3) . . ?
C9 N2 N1 109.3(4) . . ?
C9 N2 B1 132.4(5) . . ?
N11 C4 N12 113.5(3) . . ?
N11 C4 C38 123.1(4) . . ?
C38 C4 N12 123.4(4) . . ?
N11 C6 C12 115.1(3) . . ?
N11 C6 C23 122.0(4) . . ?
C23 C6 C12 122.8(4) . . ?
N15 C8 H8 124.6 . . ?
N15 C8 C34 110.8(4) . . ?
C34 C8 H8 124.6 . . ?
C5 O1 H1B 116.8 . . ?
N13 C10 H10 124.4 . . ?
N13 C10 C30 111.2(4) . . ?
C30 C10 H10 124.4 . . ?
N14 C12 N16 108.9(3) . . ?
N14 C12 C6 110.8(3) . . ?
N14 C12 H12 108.4 . . ?
N16 C12 C6 112.0(3) . . ?
N16 C12 H12 108.4 . . ?
C6 C12 H12 108.4 . . ?
C1 C14 H14 127.3 . . ?
C43 C14 C1 105.4(4) . . ?
C43 C14 H14 127.3 . . ?
N9 C16 Fe1 171.2(4) . . ?
N18 C18 Fe2 177.4(4) . . ?
N3 C20 H20 125.1 . . ?
N3 C20 C25 109.9(4) . . ?
C25 C20 H20 125.1 . . ?
N17 C22 Fe2 179.5(4) . . ?
N14 C24 H24 126.5 . . ?
N14 C24 C30 107.0(4) . . ?
C30 C24 H24 126.5 . . ?
N24 C26 H26 124.8 . . ?
N24 C26 C7 110.4(4) . . ?
C7 C26 H26 124.8 . . ?
N5 C28 H28 125.0 . . ?
N5 C28 C3 110.0(5) . . ?
C3 C28 H28 125.0 . . ?
C10 C30 H30 127.3 . . ?
C24 C30 C10 105.4(4) . . ?
C24 C30 H30 127.3 . . ?
N7 C32 Fe1 176.9(4) . . ?
C8 C34 H34 127.4 . . ?
C40 C34 C8 105.3(4) . . ?
C40 C34 H34 127.4 . . ?
N19 C36 Fe2 179.3(4) . . ?
C4 C38 H38 121.6 . . ?
C13 C38 C4 116.7(4) . . ?
C13 C38 H38 121.6 . . ?
N16 C40 C34 107.5(4) . . ?
N16 C40 H40 126.3 . . ?
C34 C40 H40 126.3 . . ?
N20 C42 H42 125.1 . . ?
N20 C42 C33 109.9(4) . . ?
C33 C42 H42 125.1 . . ?
N12 C43 C14 107.2(4) . . ?
N12 C43 H43 126.4 . . ?
C14 C43 H43 126.4 . . ?
N23 C11 H11 125.5 . . ?
N23 C11 C15 108.9(4) . . ?
C15 C11 H11 125.5 . . ?
C6 C23 H23 121.0 . . ?
C6 C23 C13 117.9(4) . . ?
C13 C23 H23 121.0 . . ?
C28 C3 H3 127.4 . . ?
C37 C3 C28 105.2(4) . . ?
C37 C3 H3 127.4 . . ?
C20 C25 H25 127.4 . . ?
C35 C25 C20 105.2(4) . . ?
C35 C25 H25 127.4 . . ?
C38 C13 C23 121.1(4) . . ?
C38 C13 H13 119.5 . . ?
C23 C13 H13 119.5 . . ?
N8 C27 Fe1 178.4(4) . . ?
C26 C7 H7 127.5 . . ?
C2 C7 C26 105.1(4) . . ?
C2 C7 H7 127.5 . . ?
N21 C29 H29 125.5 . . ?
N21 C29 C33 109.1(4) . . ?
C33 C29 H29 125.5 . . ?
C11 C15 H15 127.6 . . ?
C11 C15 C31 104.8(4) . . ?
C31 C15 H15 127.6 . . ?
N22 C31 C15 109.8(4) . . ?
N22 C31 H31 125.1 . . ?
C15 C31 H31 125.1 . . ?
N25 C2 C7 108.5(4) . . ?
N25 C2 H2 125.7 . . ?
C7 C2 H2 125.7 . . ?
C42 C33 H33 127.4 . . ?
C29 C33 C42 105.1(4) . . ?
C29 C33 H33 127.4 . . ?
N1 C17 H17 125.2 . . ?
N1 C17 C19 109.6(5) . . ?
C19 C17 H17 125.2 . . ?
N4 C35 C25 108.1(5) . . ?
N4 C35 H35 126.0 . . ?
C25 C35 H35 126.0 . . ?
N2 C9 H9 125.8 . . ?
N2 C9 C19 108.3(5) . . ?
C19 C9 H9 125.8 . . ?
N6 C37 C3 108.9(5) . . ?
N6 C37 H37 125.5 . . ?
C3 C37 H37 125.5 . . ?
C17 C19 H19 127.2 . . ?
C9 C19 C17 105.5(4) . . ?
C9 C19 H19 127.2 . . ?
N25 B2 H2A 111.7 . . ?
N21 B2 N25 106.2(3) . . ?
N21 B2 N23 107.8(4) . . ?
N21 B2 H2A 111.7 . . ?
N23 B2 N25 107.4(3) . . ?
N23 B2 H2A 111.7 . . ?
N4 B1 H1A 111.7 . . ?
N6 B1 N4 106.7(4) . . ?
N6 B1 H1A 111.7 . . ?
N2 B1 N4 107.1(4) . . ?
N2 B1 N6 107.7(5) . . ?
N2 B1 H1A 111.7 . . ?
C39 O4 H4 103.1 . . ?
O4 C39 H39A 109.3 . . ?
O4 C39 H39B 109.9 . . ?
O4 C39 H39C 109.3 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C41 O6 H6 116.7 . . ?
O6 C41 H41A 109.1 . . ?
O6 C41 H41B 109.6 . . ?
O6 C41 H41C 109.7 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H8A O8 H8B 100.5 . . ?
H9A O9 H9B 106.6 . . ?
H5D O5 H5E 115.3 . . ?
H3A O3 H3B 109.9 . . ?
C21 O7 H7A 109.8 . . ?
H2B O2 H2C 123.0 . . ?
O7 C21 H21A 110.5 . . ?
O7 C21 H21B 108.2 . . ?
O7 C21 H21C 109.8 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N10 N12 C4 -29.2(4) . . . . ?
Co1 N10 N12 C43 148.5(3) . . . . ?
Co1 N10 C1 C14 -136.9(3) . . . . ?
Co1 N11 C4 N12 13.1(4) . . . . ?
Co1 N11 C4 C38 -167.9(3) . . . . ?
Co1 N11 C6 C12 -9.9(5) . . . . ?
Co1 N11 C6 C23 168.3(3) . . . . ?
Co1 N15 N16 C12 -4.6(5) . . . . ?
Co1 N15 N16 C40 -179.2(3) . . . . ?
Co1 N15 C8 C34 179.5(3) . . . . ?
Co1 N13 N14 C12 -5.2(5) . . . . ?
Co1 N13 N14 C24 179.2(3) . . . . ?
Co1 N13 C10 C30 -178.7(3) . . . . ?
Fe2 N20 N21 C29 174.5(3) . . . . ?
Fe2 N20 N21 B2 -5.1(5) . . . . ?
Fe2 N20 C42 C33 -173.9(3) . . . . ?
Fe2 N24 C26 C7 176.4(3) . . . . ?
Fe2 N22 N23 C11 173.3(3) . . . . ?
Fe2 N22 N23 B2 -2.5(5) . . . . ?
Fe2 N22 C31 C15 -172.6(4) . . . . ?
Fe1 N3 N4 C35 175.2(3) . . . . ?
Fe1 N3 N4 B1 -7.4(5) . . . . ?
Fe1 N3 C20 C25 -174.1(3) . . . . ?
Fe1 N5 N6 C37 175.6(3) . . . . ?
Fe1 N5 N6 B1 -2.0(5) . . . . ?
Fe1 N5 C28 C3 -174.2(3) . . . . ?
Fe1 N1 N2 C9 177.1(3) . . . . ?
Fe1 N1 N2 B1 -2.8(5) . . . . ?
Fe1 N1 C17 C19 -176.2(3) . . . . ?
N10 N12 C4 N11 12.0(5) . . . . ?
N10 N12 C4 C38 -166.9(4) . . . . ?
N10 N12 C43 C14 0.4(5) . . . . ?
N10 C1 C14 C43 0.2(5) . . . . ?
N11 C4 C38 C13 -2.1(6) . . . . ?
N11 C6 C12 N14 67.5(4) . . . . ?
N11 C6 C12 N16 -54.2(4) . . . . ?
N11 C6 C23 C13 0.4(6) . . . . ?
N12 N10 C1 C14 0.0(4) . . . . ?
N12 C4 C38 C13 176.8(4) . . . . ?
N15 N16 C12 N14 -59.6(4) . . . . ?
N15 N16 C12 C6 63.2(4) . . . . ?
N15 N16 C40 C34 -0.5(5) . . . . ?
N15 C8 C34 C40 -0.6(5) . . . . ?
N13 N14 C12 N16 65.2(4) . . . . ?
N13 N14 C12 C6 -58.4(4) . . . . ?
N13 N14 C24 C30 -0.5(5) . . . . ?
N13 C10 C30 C24 0.0(5) . . . . ?
N14 N13 C10 C30 -0.3(5) . . . . ?
N14 C24 C30 C10 0.3(5) . . . . ?
N16 N15 C8 C34 0.3(5) . . . . ?
N20 N21 C29 C33 0.5(5) . . . . ?
N20 N21 B2 N25 61.0(5) . . . . ?
N20 N21 B2 N23 -53.9(5) . . . . ?
N20 C42 C33 C29 0.8(5) . . . . ?
N3 N4 C35 C25 0.0(5) . . . . ?
N3 N4 B1 N6 -52.9(5) . . . . ?
N3 N4 B1 N2 62.1(5) . . . . ?
N3 C20 C25 C35 -0.5(5) . . . . ?
N25 N24 C26 C7 -0.2(4) . . . . ?
N4 N3 C20 C25 0.6(5) . . . . ?
N5 N6 C37 C3 -0.7(5) . . . . ?
N5 N6 B1 N4 58.9(6) . . . . ?
N5 N6 B1 N2 -55.7(5) . . . . ?
N5 C28 C3 C37 -0.1(5) . . . . ?
N24 N25 C2 C7 -0.4(5) . . . . ?
N24 N25 B2 N21 -55.6(5) . . . . ?
N24 N25 B2 N23 59.6(5) . . . . ?
N24 C26 C7 C2 0.0(5) . . . . ?
N21 N20 C42 C33 -0.5(5) . . . . ?
N21 C29 C33 C42 -0.7(5) . . . . ?
N22 N23 C11 C15 1.0(5) . . . . ?
N22 N23 B2 N25 -56.0(5) . . . . ?
N22 N23 B2 N21 58.0(5) . . . . ?
N23 N22 C31 C15 0.4(6) . . . . ?
N23 C11 C15 C31 -0.7(6) . . . . ?
C1 N10 N12 C4 -178.0(3) . . . . ?
C1 N10 N12 C43 -0.3(4) . . . . ?
C1 C14 C43 N12 -0.4(5) . . . . ?
N1 N2 C9 C19 -0.6(5) . . . . ?
N1 N2 B1 N4 -56.1(5) . . . . ?
N1 N2 B1 N6 58.3(5) . . . . ?
N1 C17 C19 C9 -0.5(6) . . . . ?
N6 N5 C28 C3 -0.3(5) . . . . ?
N2 N1 C17 C19 0.1(5) . . . . ?
N2 C9 C19 C17 0.6(6) . . . . ?
C4 N11 C6 C12 178.5(3) . . . . ?
C4 N11 C6 C23 -3.3(6) . . . . ?
C4 N12 C43 C14 177.7(4) . . . . ?
C4 C38 C13 C23 -0.9(7) . . . . ?
C6 N11 C4 N12 -174.8(3) . . . . ?
C6 N11 C4 C38 4.1(6) . . . . ?
C6 C23 C13 C38 1.6(7) . . . . ?
C8 N15 N16 C12 174.8(3) . . . . ?
C8 N15 N16 C40 0.2(4) . . . . ?
C8 C34 C40 N16 0.7(5) . . . . ?
C10 N13 N14 C12 176.1(3) . . . . ?
C10 N13 N14 C24 0.5(5) . . . . ?
C12 N14 C24 C30 -175.5(4) . . . . ?
C12 N16 C40 C34 -174.6(4) . . . . ?
C12 C6 C23 C13 178.5(4) . . . . ?
C20 N3 N4 C35 -0.3(5) . . . . ?
C20 N3 N4 B1 177.1(4) . . . . ?
C20 C25 C35 N4 0.3(5) . . . . ?
C24 N14 C12 N16 -120.1(4) . . . . ?
C24 N14 C12 C6 116.3(4) . . . . ?
C26 C7 C2 N25 0.3(5) . . . . ?
C28 N5 N6 C37 0.6(5) . . . . ?
C28 N5 N6 B1 -176.9(4) . . . . ?
C28 C3 C37 N6 0.5(5) . . . . ?
C40 N16 C12 N14 114.0(4) . . . . ?
C40 N16 C12 C6 -123.2(4) . . . . ?
C42 N20 N21 C29 0.0(5) . . . . ?
C42 N20 N21 B2 -179.6(4) . . . . ?
C43 N12 C4 N11 -165.2(4) . . . . ?
C43 N12 C4 C38 15.9(7) . . . . ?
C11 N23 B2 N25 129.2(5) . . . . ?
C11 N23 B2 N21 -116.7(5) . . . . ?
C11 C15 C31 N22 0.1(6) . . . . ?
C23 C6 C12 N14 -110.7(4) . . . . ?
C23 C6 C12 N16 127.5(4) . . . . ?
C29 N21 B2 N25 -118.5(5) . . . . ?
C29 N21 B2 N23 126.6(5) . . . . ?
C31 N22 N23 C11 -0.9(5) . . . . ?
C31 N22 N23 B2 -176.8(4) . . . . ?
C2 N25 N24 Fe2 -176.9(3) . . . . ?
C2 N25 N24 C26 0.4(4) . . . . ?
C2 N25 B2 N21 116.3(5) . . . . ?
C2 N25 B2 N23 -128.5(5) . . . . ?
C17 N1 N2 C9 0.3(5) . . . . ?
C17 N1 N2 B1 -179.6(4) . . . . ?
C35 N4 B1 N6 123.8(5) . . . . ?
C35 N4 B1 N2 -121.1(5) . . . . ?
C9 N2 B1 N4 123.9(5) . . . . ?
C9 N2 B1 N6 -121.7(5) . . . . ?
C37 N6 B1 N4 -117.9(5) . . . . ?
C37 N6 B1 N2 127.4(5) . . . . ?
B2 N25 N24 Fe2 -3.2(5) . . . . ?
B2 N25 N24 C26 174.0(3) . . . . ?
B2 N25 C2 C7 -172.9(4) . . . . ?
B2 N21 C29 C33 180.0(5) . . . . ?
B2 N23 C11 C15 176.1(5) . . . . ?
B1 N4 C35 C25 -177.0(4) . . . . ?
B1 N6 C37 C3 176.4(5) . . . . ?
B1 N2 C9 C19 179.3(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 2390410'
loop_
_audit_author_name
_audit_author_address
'YAO BINLING'
;Hubei Normal University
China
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H46 B2 Co2 Fe2 N32, 2(Cl O4), 2(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H56 B2 Cl2 Co2 Fe2 N34 O10'
_chemical_formula_weight         1711.44
_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'
Cl Cl 0.1484 0.1585 '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                   10.9427(11)
_cell_length_b                   13.2533(14)
_cell_length_c                   14.3559(15)
_cell_angle_alpha                69.317(3)
_cell_angle_beta                 75.823(3)
_cell_angle_gamma                69.273(3)
_cell_volume                     1804.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    101.42
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1631 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8633.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43382
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.444
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      101.42
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5690
_reflns_number_total             6641
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.047
_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)+(0.0410P)²+1.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), B1(H1A)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C1(H1), C2(H2), C20(H20), C25(H25), C3(H3), C23(H23), C18(H18),
 C10(H10), C13(H13), C11(H11), C9(H9), C19(H19), C21(H21), C4(H4), C6(H6),
 C14(H14), C24(H24), C22(H22), C5(H5)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.25791(3) 0.76661(2) 0.39789(2) 0.01010(8) Uani 1 1 d . . . . .
Fe1 Fe 0.38781(3) 0.37244(2) 0.37315(2) 0.00972(9) Uani 1 1 d . . . . .
Cl1 Cl 0.08848(6) 0.27804(5) 0.98694(4) 0.02379(14) Uani 1 1 d . . . . .
O1 O 0.19657(19) 0.40799(16) 0.69758(15) 0.0309(4) Uani 1 1 d . . . . .
N1 N 0.38818(17) 0.82997(14) 0.26945(13) 0.0141(4) Uani 1 1 d . . . . .
N12 N 0.50754(17) 0.43686(14) 0.25901(12) 0.0128(4) Uani 1 1 d . . . . .
N14 N 0.26567(17) 0.40496(14) 0.27938(13) 0.0135(4) Uani 1 1 d . . . . .
N9 N 0.47832(17) 0.22364(14) 0.34679(12) 0.0131(4) Uani 1 1 d . . . . .
N8 N 0.26537(17) 0.60755(15) 0.40337(13) 0.0148(4) Uani 1 1 d . . . . .
N11 N 0.53120(17) 0.41048(15) 0.17142(13) 0.0149(4) Uani 1 1 d . . . . .
N16 N 0.57452(17) 0.30503(14) 0.52698(13) 0.0141(4) Uani 1 1 d . . . . .
N5 N 0.19569(16) 0.93563(14) 0.40692(13) 0.0127(4) Uani 1 1 d . . . . .
N3 N 0.11304(17) 0.94593(14) 0.22875(13) 0.0139(4) Uani 1 1 d . . . . .
N6 N 0.16587(17) 0.85230(15) 0.57618(13) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.34099(17) 0.93377(14) 0.20392(13) 0.0141(4) Uani 1 1 d . . . . .
N10 N 0.50585(18) 0.21872(15) 0.25040(13) 0.0151(4) Uani 1 1 d . . . . .
N13 N 0.31455(18) 0.37982(15) 0.19040(13) 0.0154(4) Uani 1 1 d . . . . .
N4 N 0.11302(17) 0.84335(14) 0.29755(13) 0.0137(4) Uani 1 1 d . . . . .
O5 O 0.0766(2) 0.39123(15) 0.97792(15) 0.0388(5) Uani 1 1 d . . . . .
N7 N 0.16685(17) 0.76001(14) 0.55280(13) 0.0148(4) Uani 1 1 d . . . . .
O3 O 0.2041(2) 0.20508(17) 1.03415(15) 0.0516(6) Uani 1 1 d . . . . .
O2 O 0.1035(2) 0.26682(18) 0.88868(15) 0.0482(6) Uani 1 1 d . . . . .
N15 N 0.2095(2) 0.27624(19) 0.56024(15) 0.0289(5) Uani 1 1 d . . . . .
C17 C 0.5257(2) 0.11849(17) 0.40541(16) 0.0154(4) Uani 1 1 d . . . . .
H17 H 0.5202 0.0972 0.4765 0.018 Uiso 1 1 calc R U . . .
C16 C 0.3070(2) 0.51737(18) 0.39557(15) 0.0130(4) Uani 1 1 d . . . . .
C1 C 0.5171(2) 0.79777(18) 0.23693(16) 0.0165(5) Uani 1 1 d . . . . .
H1 H 0.5770 0.7278 0.2671 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1708(2) 0.95114(18) 0.49677(16) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.5524(2) 0.88094(19) 0.15238(17) 0.0202(5) Uani 1 1 d . . . . .
H2 H 0.6378 0.8784 0.1155 0.024 Uiso 1 1 calc R U . . .
C20 C 0.5756(2) 0.50800(18) 0.24576(16) 0.0171(5) Uani 1 1 d . . . . .
H20 H 0.5773 0.5396 0.2953 0.020 Uiso 1 1 calc R U . . .
C25 C 0.1346(2) 0.44615(18) 0.28271(16) 0.0167(5) Uani 1 1 d . . . . .
H25 H 0.0755 0.4708 0.3364 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4382(2) 0.96637(19) 0.13414(16) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.4288 1.0358 0.0820 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2135(2) 0.40551(19) 0.14016(16) 0.0192(5) Uani 1 1 d . . . . .
H23 H 0.2210 0.3961 0.0762 0.023 Uiso 1 1 calc R U . . .
C26 C 0.2741(2) 0.31240(18) 0.48846(16) 0.0162(5) Uani 1 1 d . . . . .
O4 O -0.0265(2) 0.2488(2) 1.04507(18) 0.0611(7) Uani 1 1 d . . . . .
C7 C 0.2069(2) 1.00181(18) 0.22653(16) 0.0156(4) Uani 1 1 d . . . . .
H7 H 0.1904 1.0752 0.1719 0.019 Uiso 1 1 calc R U . . .
C18 C 0.5842(2) 0.04493(18) 0.34673(17) 0.0188(5) Uani 1 1 d . . . . .
H18 H 0.6252 -0.0341 0.3690 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5045(2) 0.33487(17) 0.46816(15) 0.0128(4) Uani 1 1 d . . . . .
C10 C 0.1478(2) 1.14599(19) 0.42603(19) 0.0224(5) Uani 1 1 d . . . . .
H10 H 0.1345 1.2182 0.4324 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1892(2) 1.02643(17) 0.32493(16) 0.0145(4) Uani 1 1 d . . . . .
C13 C 0.1559(2) 0.8303(2) 0.67717(16) 0.0204(5) Uani 1 1 d . . . . .
H13 H 0.1535 0.8809 0.7112 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1573(2) 0.6818(2) 0.64069(17) 0.0196(5) Uani 1 1 d . . . . .
C11 C 0.1482(2) 1.05479(19) 0.51110(18) 0.0207(5) Uani 1 1 d . . . . .
H11 H 0.1335 1.0627 0.5765 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1668(2) 1.13279(19) 0.33127(18) 0.0202(5) Uani 1 1 d . . . . .
H9 H 0.1644 1.1955 0.2725 0.024 Uiso 1 1 calc R U . . .
C19 C 0.5696(2) 0.11198(18) 0.24912(17) 0.0179(5) Uani 1 1 d . . . . .
H19 H 0.5996 0.0868 0.1909 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6438(2) 0.5292(2) 0.14895(17) 0.0221(5) Uani 1 1 d . . . . .
H21 H 0.6992 0.5769 0.1198 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0172(2) 0.81687(19) 0.27903(17) 0.0178(5) Uani 1 1 d . . . . .
H4 H -0.0062 0.7494 0.3149 0.021 Uiso 1 1 calc R U . . .
C6 C 0.0187(2) 0.9820(2) 0.16848(16) 0.0195(5) Uani 1 1 d . . . . .
H6 H 0.0006 1.0501 0.1150 0.023 Uiso 1 1 calc R U . . .
C14 C 0.1498(2) 0.7226(2) 0.72057(17) 0.0237(5) Uani 1 1 d . . . . .
H14 H 0.1422 0.6832 0.7903 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0976(2) 0.44759(19) 0.19642(17) 0.0213(5) Uani 1 1 d . . . . .
H24 H 0.0107 0.4724 0.1798 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6133(2) 0.46577(19) 0.10449(17) 0.0205(5) Uani 1 1 d . . . . .
H22 H 0.6450 0.4618 0.0377 0.025 Uiso 1 1 calc R U . . .
C5 C -0.0451(2) 0.9019(2) 0.19920(18) 0.0227(5) Uani 1 1 d . . . . .
H5 H -0.1169 0.9032 0.1723 0.027 Uiso 1 1 calc R U . . .
N17 N 0.2840(3) 0.8924(2) -0.00812(19) 0.0511(7) Uani 1 1 d . . . . .
C29 C 0.2787(3) 0.8063(2) 0.0440(2) 0.0330(6) Uani 1 1 d . . . . .
C28 C 0.2712(3) 0.6957(2) 0.1110(2) 0.0339(6) Uani 1 1 d . . . . .
H28A H 0.3477 0.6370 0.0918 0.051 Uiso 1 1 calc R U . . .
H28B H 0.1901 0.6837 0.1058 0.051 Uiso 1 1 calc R U . . .
H28C H 0.2707 0.6923 0.1804 0.051 Uiso 1 1 calc R U . . .
B1 B 0.4639(3) 0.3289(2) 0.16535(18) 0.0164(5) Uani 1 1 d . . . . .
H1A H 0.4877 0.3155 0.0980 0.020 Uiso 1 1 calc R U . . .
H15 H 0.160(2) 0.610(2) 0.6407(18) 0.021(6) Uiso 1 1 d . . . . .
H1B H 0.166(4) 0.366(3) 0.761(3) 0.066(11) Uiso 1 1 d . . . . .
H1C H 0.199(4) 0.372(3) 0.654(3) 0.067(12) 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 2.1456(18) . ?
Co1 N8 2.0545(18) . ?
Co1 N16 2.1071(18) 2_666 ?
Co1 N5 2.1402(17) . ?
Co1 N4 2.1366(18) . ?
Co1 N7 2.1874(18) . ?
Fe1 N12 1.9704(17) . ?
Fe1 N14 1.9617(17) . ?
Fe1 N9 1.9936(18) . ?
Fe1 C16 1.916(2) . ?
Fe1 C26 1.919(2) . ?
Fe1 C27 1.913(2) . ?
Cl1 O5 1.4203(18) . ?
Cl1 O3 1.444(2) . ?
Cl1 O2 1.434(2) . ?
Cl1 O4 1.426(2) . ?
O1 H1B 0.94(4) . ?
O1 H1C 0.90(4) . ?
N1 N2 1.366(2) . ?
N1 C1 1.335(3) . ?
N12 N11 1.363(2) . ?
N12 C20 1.335(3) . ?
N14 N13 1.367(2) . ?
N14 C25 1.337(3) . ?
N9 N10 1.362(2) . ?
N9 C17 1.339(3) . ?
N8 C16 1.154(3) . ?
N11 C22 1.346(3) . ?
N11 B1 1.543(3) . ?
N16 Co1 2.1072(18) 2_666 ?
N16 C27 1.151(3) . ?
N5 C12 1.325(3) . ?
N5 C8 1.349(3) . ?
N3 N4 1.369(2) . ?
N3 C7 1.453(3) . ?
N3 C6 1.356(3) . ?
N6 N7 1.374(2) . ?
N6 C12 1.408(3) . ?
N6 C13 1.358(3) . ?
N2 C3 1.349(3) . ?
N2 C7 1.452(3) . ?
N10 C19 1.342(3) . ?
N10 B1 1.541(3) . ?
N13 C23 1.346(3) . ?
N13 B1 1.536(3) . ?
N4 C4 1.325(3) . ?
N7 C15 1.329(3) . ?
N15 C26 1.151(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(3) . ?
C12 C11 1.387(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(3) . ?
C3 H3 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.374(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.512(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C10 C9 1.389(3) . ?
C8 C9 1.375(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.359(3) . ?
C15 C14 1.406(3) . ?
C15 H15 0.94(3) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.360(3) . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
N17 C29 1.135(4) . ?
C29 C28 1.459(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B1 H1A 1.0000 . ?

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 N7 148.27(7) . . ?
N8 Co1 N1 109.22(7) . . ?
N8 Co1 N16 89.10(7) . 2_666 ?
N8 Co1 N5 164.62(7) . . ?
N8 Co1 N4 91.74(7) . . ?
N8 Co1 N7 97.85(7) . . ?
N16 Co1 N1 85.17(7) 2_666 . ?
N16 Co1 N5 101.05(7) 2_666 . ?
N16 Co1 N4 169.63(7) 2_666 . ?
N16 Co1 N7 78.88(7) 2_666 . ?
N5 Co1 N1 83.35(7) . . ?
N5 Co1 N7 73.18(7) . . ?
N4 Co1 N1 84.80(7) . . ?
N4 Co1 N5 80.36(7) . . ?
N4 Co1 N7 111.21(7) . . ?
N12 Fe1 N9 88.15(7) . . ?
N14 Fe1 N12 88.99(7) . . ?
N14 Fe1 N9 88.58(7) . . ?
C16 Fe1 N12 89.68(8) . . ?
C16 Fe1 N14 92.21(8) . . ?
C16 Fe1 N9 177.68(8) . . ?
C16 Fe1 C26 88.69(9) . . ?
C26 Fe1 N12 177.16(8) . . ?
C26 Fe1 N14 93.40(8) . . ?
C26 Fe1 N9 93.44(8) . . ?
C27 Fe1 N12 93.17(8) . . ?
C27 Fe1 N14 177.43(8) . . ?
C27 Fe1 N9 90.10(8) . . ?
C27 Fe1 C16 89.21(9) . . ?
C27 Fe1 C26 84.48(9) . . ?
O5 Cl1 O3 108.32(13) . . ?
O5 Cl1 O2 109.17(12) . . ?
O5 Cl1 O4 110.33(14) . . ?
O2 Cl1 O3 109.49(13) . . ?
O4 Cl1 O3 110.53(14) . . ?
O4 Cl1 O2 108.98(15) . . ?
H1B O1 H1C 106(3) . . ?
N2 N1 Co1 119.08(13) . . ?
C1 N1 Co1 135.90(14) . . ?
C1 N1 N2 104.70(17) . . ?
N11 N12 Fe1 119.76(13) . . ?
C20 N12 Fe1 132.96(15) . . ?
C20 N12 N11 107.27(17) . . ?
N13 N14 Fe1 119.15(13) . . ?
C25 N14 Fe1 133.81(15) . . ?
C25 N14 N13 107.01(17) . . ?
N10 N9 Fe1 119.24(13) . . ?
C17 N9 Fe1 133.85(15) . . ?
C17 N9 N10 106.89(17) . . ?
C16 N8 Co1 160.12(17) . . ?
N12 N11 B1 118.43(16) . . ?
C22 N11 N12 108.97(17) . . ?
C22 N11 B1 132.59(18) . . ?
C27 N16 Co1 163.59(17) . 2_666 ?
C12 N5 Co1 118.51(14) . . ?
C12 N5 C8 118.54(18) . . ?
C8 N5 Co1 122.79(14) . . ?
N4 N3 C7 120.53(16) . . ?
C6 N3 N4 111.31(18) . . ?
C6 N3 C7 128.16(18) . . ?
N7 N6 C12 117.97(17) . . ?
C13 N6 N7 110.81(18) . . ?
C13 N6 C12 131.18(19) . . ?
N1 N2 C7 119.25(17) . . ?
C3 N2 N1 111.59(17) . . ?
C3 N2 C7 128.01(18) . . ?
N9 N10 B1 118.51(17) . . ?
C19 N10 N9 109.65(17) . . ?
C19 N10 B1 131.83(18) . . ?
N14 N13 B1 119.26(17) . . ?
C23 N13 N14 108.84(18) . . ?
C23 N13 B1 131.89(19) . . ?
N3 N4 Co1 118.13(13) . . ?
C4 N4 Co1 136.80(15) . . ?
C4 N4 N3 105.03(17) . . ?
N6 N7 Co1 111.10(12) . . ?
C15 N7 Co1 137.74(15) . . ?
C15 N7 N6 105.07(18) . . ?
N9 C17 H17 125.0 . . ?
N9 C17 C18 109.95(19) . . ?
C18 C17 H17 125.0 . . ?
N8 C16 Fe1 174.80(19) . . ?
N1 C1 H1 124.5 . . ?
N1 C1 C2 111.01(19) . . ?
C2 C1 H1 124.5 . . ?
N5 C12 N6 113.07(18) . . ?
N5 C12 C11 123.5(2) . . ?
C11 C12 N6 123.4(2) . . ?
C1 C2 H2 127.3 . . ?
C3 C2 C1 105.46(19) . . ?
C3 C2 H2 127.3 . . ?
N12 C20 H20 124.9 . . ?
N12 C20 C21 110.1(2) . . ?
C21 C20 H20 124.9 . . ?
N14 C25 H25 125.0 . . ?
N14 C25 C24 110.1(2) . . ?
C24 C25 H25 125.0 . . ?
N2 C3 C2 107.22(19) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
N13 C23 H23 125.5 . . ?
N13 C23 C24 108.9(2) . . ?
C24 C23 H23 125.5 . . ?
N15 C26 Fe1 177.00(19) . . ?
N3 C7 H7 108.2 . . ?
N3 C7 C8 111.03(17) . . ?
N2 C7 N3 110.49(17) . . ?
N2 C7 H7 108.2 . . ?
N2 C7 C8 110.53(17) . . ?
C8 C7 H7 108.2 . . ?
C17 C18 H18 127.5 . . ?
C19 C18 C17 105.03(19) . . ?
C19 C18 H18 127.5 . . ?
N16 C27 Fe1 175.48(18) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
N5 C8 C7 114.66(18) . . ?
N5 C8 C9 122.2(2) . . ?
C9 C8 C7 123.11(19) . . ?
N6 C13 H13 126.3 . . ?
N6 C13 C14 107.5(2) . . ?
C14 C13 H13 126.3 . . ?
N7 C15 C14 111.0(2) . . ?
N7 C15 H15 118.3(15) . . ?
C14 C15 H15 130.6(15) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 C12 117.0(2) . . ?
C10 C11 H11 121.5 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 H9 121.0 . . ?
N10 C19 C18 108.48(19) . . ?
N10 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
C20 C21 H21 127.6 . . ?
C22 C21 C20 104.9(2) . . ?
C22 C21 H21 127.6 . . ?
N4 C4 H4 124.5 . . ?
N4 C4 C5 110.9(2) . . ?
C5 C4 H4 124.5 . . ?
N3 C6 H6 126.5 . . ?
N3 C6 C5 106.9(2) . . ?
C5 C6 H6 126.5 . . ?
C13 C14 C15 105.6(2) . . ?
C13 C14 H14 127.2 . . ?
C15 C14 H14 127.2 . . ?
C25 C24 H24 127.4 . . ?
C23 C24 C25 105.2(2) . . ?
C23 C24 H24 127.4 . . ?
N11 C22 C21 108.8(2) . . ?
N11 C22 H22 125.6 . . ?
C21 C22 H22 125.6 . . ?
C4 C5 H5 127.1 . . ?
C6 C5 C4 105.8(2) . . ?
C6 C5 H5 127.1 . . ?
N17 C29 C28 179.7(3) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 B1 H1A 111.9 . . ?
N10 B1 N11 106.82(17) . . ?
N10 B1 H1A 111.9 . . ?
N13 B1 N11 107.30(17) . . ?
N13 B1 N10 106.82(17) . . ?
N13 B1 H1A 111.9 . . ?

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 N2 C3 173.03(14) . . . . ?
Co1 N1 N2 C7 4.3(2) . . . . ?
Co1 N1 C1 C2 -172.11(16) . . . . ?
Co1 N5 C12 N6 -11.2(2) . . . . ?
Co1 N5 C12 C11 170.58(16) . . . . ?
Co1 N5 C8 C7 9.8(2) . . . . ?
Co1 N5 C8 C9 -170.83(15) . . . . ?
Co1 N4 C4 C5 -177.97(16) . . . . ?
Co1 N7 C15 C14 148.40(18) . . . . ?
Fe1 N12 N11 C22 178.83(14) . . . . ?
Fe1 N12 N11 B1 -0.8(2) . . . . ?
Fe1 N12 C20 C21 -178.53(16) . . . . ?
Fe1 N14 N13 C23 177.94(13) . . . . ?
Fe1 N14 N13 B1 -1.1(2) . . . . ?
Fe1 N14 C25 C24 -177.38(15) . . . . ?
Fe1 N9 N10 C19 178.37(14) . . . . ?
Fe1 N9 N10 B1 -0.8(2) . . . . ?
Fe1 N9 C17 C18 -178.14(15) . . . . ?
N1 N2 C3 C2 1.4(2) . . . . ?
N1 N2 C7 N3 -63.3(2) . . . . ?
N1 N2 C7 C8 60.0(2) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N12 N11 C22 C21 0.0(2) . . . . ?
N12 N11 B1 N10 -57.4(2) . . . . ?
N12 N11 B1 N13 56.8(2) . . . . ?
N12 C20 C21 C22 -0.3(3) . . . . ?
N14 N13 C23 C24 -0.1(2) . . . . ?
N14 N13 B1 N11 -56.0(2) . . . . ?
N14 N13 B1 N10 58.3(2) . . . . ?
N14 C25 C24 C23 -0.3(2) . . . . ?
N9 N10 C19 C18 0.1(2) . . . . ?
N9 N10 B1 N11 58.1(2) . . . . ?
N9 N10 B1 N13 -56.5(2) . . . . ?
N9 C17 C18 C19 0.1(2) . . . . ?
N11 N12 C20 C21 0.4(2) . . . . ?
N5 C12 C11 C10 2.1(3) . . . . ?
N5 C8 C9 C10 -1.3(3) . . . . ?
N3 N4 C4 C5 -0.4(2) . . . . ?
N3 C7 C8 N5 55.1(2) . . . . ?
N3 C7 C8 C9 -124.2(2) . . . . ?
N3 C6 C5 C4 -0.8(2) . . . . ?
N6 N7 C15 C14 0.1(2) . . . . ?
N6 C12 C11 C10 -175.90(19) . . . . ?
N6 C13 C14 C15 0.2(2) . . . . ?
N2 N1 C1 C2 0.9(2) . . . . ?
N2 C7 C8 N5 -67.9(2) . . . . ?
N2 C7 C8 C9 112.8(2) . . . . ?
N10 N9 C17 C18 0.0(2) . . . . ?
N13 N14 C25 C24 0.2(2) . . . . ?
N13 C23 C24 C25 0.2(2) . . . . ?
N4 N3 C7 N2 62.2(2) . . . . ?
N4 N3 C7 C8 -60.9(2) . . . . ?
N4 N3 C6 C5 0.6(2) . . . . ?
N4 C4 C5 C6 0.7(3) . . . . ?
N7 N6 C12 N5 -9.5(3) . . . . ?
N7 N6 C12 C11 168.72(19) . . . . ?
N7 N6 C13 C14 -0.2(2) . . . . ?
N7 C15 C14 C13 -0.2(3) . . . . ?
C17 N9 N10 C19 -0.1(2) . . . . ?
C17 N9 N10 B1 -179.25(18) . . . . ?
C17 C18 C19 N10 -0.2(2) . . . . ?
C1 N1 N2 C3 -1.4(2) . . . . ?
C1 N1 N2 C7 -170.13(18) . . . . ?
C1 C2 C3 N2 -0.7(3) . . . . ?
C12 N5 C8 C7 -174.72(18) . . . . ?
C12 N5 C8 C9 4.6(3) . . . . ?
C12 N6 N7 Co1 24.2(2) . . . . ?
C12 N6 N7 C15 -178.08(18) . . . . ?
C12 N6 C13 C14 177.6(2) . . . . ?
C20 N12 N11 C22 -0.2(2) . . . . ?
C20 N12 N11 B1 -179.86(18) . . . . ?
C20 C21 C22 N11 0.2(3) . . . . ?
C25 N14 N13 C23 -0.1(2) . . . . ?
C25 N14 N13 B1 -179.19(18) . . . . ?
C3 N2 C7 N3 130.1(2) . . . . ?
C3 N2 C7 C8 -106.6(2) . . . . ?
C23 N13 B1 N11 125.2(2) . . . . ?
C23 N13 B1 N10 -120.5(2) . . . . ?
C7 N3 N4 Co1 -1.7(2) . . . . ?
C7 N3 N4 C4 -179.86(18) . . . . ?
C7 N3 C6 C5 -179.7(2) . . . . ?
C7 N2 C3 C2 168.9(2) . . . . ?
C7 C8 C9 C10 177.96(19) . . . . ?
C8 N5 C12 N6 173.16(17) . . . . ?
C8 N5 C12 C11 -5.1(3) . . . . ?
C13 N6 N7 Co1 -157.71(14) . . . . ?
C13 N6 N7 C15 0.0(2) . . . . ?
C13 N6 C12 N5 172.9(2) . . . . ?
C13 N6 C12 C11 -8.9(3) . . . . ?
C11 C10 C9 C8 -1.7(3) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C19 N10 B1 N11 -120.9(2) . . . . ?
C19 N10 B1 N13 124.5(2) . . . . ?
C6 N3 N4 Co1 177.99(14) . . . . ?
C6 N3 N4 C4 -0.2(2) . . . . ?
C6 N3 C7 N2 -117.5(2) . . . . ?
C6 N3 C7 C8 119.5(2) . . . . ?
C22 N11 B1 N10 123.1(2) . . . . ?
C22 N11 B1 N13 -122.7(2) . . . . ?
B1 N11 C22 C21 179.6(2) . . . . ?
B1 N10 C19 C18 179.2(2) . . . . ?
B1 N13 C23 C24 178.8(2) . . . . ?

_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 2390411'
loop_
_audit_author_name
_audit_author_address
'YAO BINLING'
;Hubei Normal University
China
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 B Co Fe N16, B F4, 2(C H4 O)'
_chemical_formula_sum            'C29 H31 B2 Co F4 Fe N16 O2'
_chemical_formula_weight         848.10
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1471(8)
_cell_length_b                   26.0291(14)
_cell_length_c                   12.1470(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.52
_cell_angle_gamma                90
_cell_volume                     3682.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7738
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      53.81
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    5.074
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.7327.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22017
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.964
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4894
_reflns_number_total             6682
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.044
_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)+(0.0721P)²+26.4093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O2(H2A), O1(H1B)
2.b Ternary CH refined with riding coordinates:
 C9(H9), B1(H1A)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C24(H24), C6(H6), C27(H27), C26(H26), C23(H23), C5(H5),
 C11(H11), C22(H22), C12(H12), C13(H13), C25(H25), C20(H20), C10(H10), C7(H7),
 C1(H1), C3(H3), C21(H21), C2(H2), C19(H19)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.57964(8) 0.82819(3) 0.80590(9) 0.0233(3) Uani 1 1 d . . . . .
Fe1 Fe 0.43456(8) 0.65317(3) 0.86925(9) 0.0245(3) Uani 1 1 d . . . . .
N5 N 0.6486(5) 0.83014(19) 0.9896(5) 0.0255(12) Uani 1 1 d . . . . .
F4 F 0.2003(5) 0.4780(2) 0.3100(5) 0.0721(17) Uani 1 1 d . . . . .
N1 N 0.3955(5) 0.83978(19) 0.7560(5) 0.0264(12) Uani 1 1 d . . . . .
N2 N 0.3669(5) 0.8909(2) 0.7336(5) 0.0307(13) Uani 1 1 d . . . . .
N3 N 0.5516(5) 0.90705(19) 0.8349(5) 0.0285(13) Uani 1 1 d . . . . .
N4 N 0.7207(5) 0.86983(19) 1.0368(5) 0.0279(13) Uani 1 1 d . . . . .
N8 N 0.5525(5) 0.7509(2) 0.8199(5) 0.0299(13) Uani 1 1 d . . . . .
N7 N 0.7484(5) 0.8500(2) 0.8098(5) 0.0283(13) Uani 1 1 d . . . . .
N6 N 0.8019(5) 0.8876(2) 0.8832(5) 0.0300(13) Uani 1 1 d . . . . .
N16 N 0.3612(5) 0.64200(19) 0.7057(5) 0.0323(14) Uani 1 1 d . . . . .
N9 N 0.5468(5) 0.6721(2) 1.1267(6) 0.0297(13) Uani 1 1 d . . . . .
N13 N 0.2969(5) 0.6914(2) 0.8764(6) 0.0341(14) Uani 1 1 d . . . . .
N11 N 0.3600(5) 0.58976(19) 0.9022(5) 0.0309(13) Uani 1 1 d . . . . .
N15 N 0.2489(5) 0.6273(2) 0.6682(6) 0.0351(14) Uani 1 1 d . . . . .
O2 O 0.8869(5) 0.6223(2) 0.9218(6) 0.0582(17) Uani 1 1 d . . . . .
H2A H 0.815284 0.609990 0.905091 0.087 Uiso 1 1 d R U . . .
N14 N 0.1907(5) 0.6717(2) 0.8241(6) 0.0366(15) Uani 1 1 d . . . . .
N10 N 0.6515(5) 0.5948(2) 0.8644(6) 0.0336(14) Uani 1 1 d . . . . .
N12 N 0.2487(5) 0.5801(2) 0.8449(6) 0.0358(15) Uani 1 1 d . . . . .
F3 F 0.0322(6) 0.5176(3) 0.2182(6) 0.102(2) Uani 1 1 d . . . . .
O1 O 0.9424(6) 0.7080(3) 1.0561(6) 0.0687(19) Uani 1 1 d . . . . .
H1B H 0.934690 0.679772 1.011493 0.103 Uiso 1 1 d R U . . .
C17 C 0.5064(5) 0.6653(2) 1.0297(7) 0.0257(15) Uani 1 1 d . . . . .
C16 C 0.5085(6) 0.7135(2) 0.8380(6) 0.0235(14) Uani 1 1 d . . . . .
C18 C 0.5699(6) 0.6161(2) 0.8649(6) 0.0232(14) Uani 1 1 d . . . . .
C8 C 0.6362(6) 0.9377(2) 0.8980(6) 0.0314(16) Uani 1 1 d . . . . .
C15 C 0.6555(6) 0.7980(2) 1.0774(6) 0.0275(15) Uani 1 1 d . . . . .
H15 H 0.614632 0.766561 1.071211 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7300(6) 0.8166(2) 1.1788(6) 0.0293(15) Uani 1 1 d . . . . .
H14 H 0.748198 0.801128 1.252578 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4504(6) 0.9273(2) 0.7845(6) 0.0314(16) Uani 1 1 d . . . . .
C24 C 0.3988(7) 0.6448(2) 0.6094(7) 0.0333(17) Uani 1 1 d . . . . .
H24 H 0.474052 0.654310 0.608595 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5173(8) 1.0105(3) 0.8442(7) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.506628 1.046696 0.843801 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3981(6) 0.5490(2) 0.9717(7) 0.0334(17) Uani 1 1 d . . . . .
H27 H 0.473262 0.545400 1.022505 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7445(6) 0.9099(2) 0.9622(6) 0.0285(15) Uani 1 1 d . . . . .
H9 H 0.797776 0.935522 1.011469 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3105(7) 0.5136(2) 0.9574(7) 0.0379(18) Uani 1 1 d . . . . .
H26 H 0.314126 0.481342 0.994780 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3112(7) 0.6317(3) 0.5149(7) 0.0391(19) Uani 1 1 d . . . . .
H23 H 0.314010 0.630051 0.437646 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4289(7) 0.9800(3) 0.7841(7) 0.0409(19) Uani 1 1 d . . . . .
H5 H 0.356303 0.994004 0.743968 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9175(6) 0.8709(3) 0.7791(7) 0.0427(19) Uani 1 1 d . . . . .
H11 H 0.980637 0.871156 0.747520 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2177(7) 0.6213(3) 0.5548(7) 0.0410(19) Uani 1 1 d . . . . .
H22 H 0.143487 0.611510 0.508833 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8196(6) 0.8397(3) 0.7462(7) 0.0371(17) Uani 1 1 d . . . . .
H12 H 0.805506 0.814643 0.686837 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7718(6) 0.8621(3) 1.1497(6) 0.0321(16) Uani 1 1 d . . . . .
H13 H 0.826382 0.883965 1.199551 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2178(7) 0.5342(3) 0.8788(7) 0.0393(19) Uani 1 1 d . . . . .
H25 H 0.144014 0.518889 0.852233 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2803(6) 0.7359(3) 0.9265(7) 0.0371(18) Uani 1 1 d . . . . .
H20 H 0.339750 0.757575 0.970162 0.045 Uiso 1 1 calc R U . . .
C10 C 0.9027(6) 0.9010(3) 0.8670(7) 0.0397(18) Uani 1 1 d . . . . .
H10 H 0.954129 0.926413 0.908363 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6205(7) 0.9903(2) 0.9047(7) 0.0394(18) Uani 1 1 d . . . . .
H7 H 0.679712 1.011555 0.950075 0.047 Uiso 1 1 calc R U . . .
C1 C 0.3013(6) 0.8143(3) 0.7026(7) 0.0354(17) Uani 1 1 d . . . . .
H1 H 0.295777 0.777900 0.701106 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2568(7) 0.8957(3) 0.6695(8) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.217585 0.926887 0.643174 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1121(7) 0.7042(3) 0.8406(9) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.031417 0.699531 0.812035 0.063 Uiso 1 1 calc R U . . .
F1 F 0.1502(7) 0.5537(3) 0.3525(10) 0.150(4) Uani 1 1 d . . . . .
C2 C 0.2117(6) 0.8466(3) 0.6491(8) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.135687 0.837217 0.607531 0.055 Uiso 1 1 calc R U . . .
F2 F 0.0647(8) 0.4890(5) 0.3960(11) 0.218(7) Uani 1 1 d . . . . .
C19 C 0.1643(7) 0.7455(3) 0.9048(8) 0.046(2) Uani 1 1 d . . . . .
H19 H 0.128706 0.774125 0.928930 0.055 Uiso 1 1 calc R U . . .
B2 B 0.1104(8) 0.5070(3) 0.3208(8) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.8980(9) 0.7518(4) 0.9920(9) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.923641 0.752755 0.922513 0.099 Uiso 1 1 calc R U . . .
H29B H 0.925275 0.782555 1.038205 0.099 Uiso 1 1 calc R U . . .
H29C H 0.813901 0.750714 0.970488 0.099 Uiso 1 1 calc R U . . .
B1 B 0.1825(7) 0.6201(3) 0.7580(9) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.101027 0.609510 0.721875 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9508(9) 0.5787(4) 0.9712(10) 0.076(3) Uani 1 1 d . . . . .
H28A H 0.926018 0.549005 0.920538 0.114 Uiso 1 1 calc R U . . .
H28B H 0.938207 0.571600 1.045972 0.114 Uiso 1 1 calc R U . . .
H28C H 1.032650 0.585041 0.981558 0.114 Uiso 1 1 calc R U . . .


_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 N5 2.150(6) . ?
Co1 N1 2.166(6) . ?
Co1 N3 2.127(5) . ?
Co1 N8 2.054(5) . ?
Co1 N7 2.114(5) . ?
Co1 N9 2.099(7) 4_575 ?
Fe1 N16 1.954(6) . ?
Fe1 N13 1.969(6) . ?
Fe1 N11 1.977(5) . ?
Fe1 C17 1.922(8) . ?
Fe1 C16 1.901(6) . ?
Fe1 C18 1.920(6) . ?
N5 N4 1.370(7) . ?
N5 C15 1.338(8) . ?
F4 B2 1.365(10) . ?
N1 N2 1.382(7) . ?
N1 C1 1.322(9) . ?
N2 C4 1.397(9) . ?
N2 C3 1.349(9) . ?
N3 C8 1.353(9) . ?
N3 C4 1.317(9) . ?
N4 C9 1.465(8) . ?
N4 C13 1.349(9) . ?
N8 C16 1.160(8) . ?
N7 N6 1.358(8) . ?
N7 C12 1.341(9) . ?
N6 C9 1.458(9) . ?
N6 C10 1.340(9) . ?
N16 N15 1.364(8) . ?
N16 C24 1.373(10) . ?
N9 C17 1.154(9) . ?
N13 N14 1.366(8) . ?
N13 C20 1.351(9) . ?
N11 N12 1.356(8) . ?
N11 C27 1.352(9) . ?
N15 C22 1.330(10) . ?
N15 B1 1.542(11) . ?
O2 H2A 0.8948 . ?
O2 C28 1.411(11) . ?
N14 C21 1.334(10) . ?
N14 B1 1.554(10) . ?
N10 C18 1.138(8) . ?
N12 C25 1.350(9) . ?
N12 B1 1.537(10) . ?
F3 B2 1.363(11) . ?
O1 H1B 0.9014 . ?
O1 C29 1.399(10) . ?
C8 C9 1.509(10) . ?
C8 C7 1.388(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(9) . ?
C4 C5 1.397(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.369(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.368(11) . ?
C6 C7 1.366(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(10) . ?
C9 H9 1.0000 . ?
C26 H26 0.9500 . ?
C26 C25 1.362(11) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(12) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.401(10) . ?
C11 C10 1.377(11) . ?
C22 H22 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.380(10) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.383(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(11) . ?
C21 H21 0.9500 . ?
C21 C19 1.371(11) . ?
F1 B2 1.325(11) . ?
C2 H2 0.9500 . ?
F2 B2 1.284(11) . ?
C19 H19 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B1 H1A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
N5 Co1 N1 110.7(2) . . ?
N3 Co1 N5 80.7(2) . . ?
N3 Co1 N1 73.2(2) . . ?
N8 Co1 N5 87.8(2) . . ?
N8 Co1 N1 89.0(2) . . ?
N8 Co1 N3 153.5(2) . . ?
N8 Co1 N7 116.0(2) . . ?
N8 Co1 N9 95.4(2) . 4_575 ?
N7 Co1 N5 83.2(2) . . ?
N7 Co1 N1 152.4(2) . . ?
N7 Co1 N3 86.4(2) . . ?
N9 Co1 N5 168.5(2) 4_575 . ?
N9 Co1 N1 80.4(2) 4_575 . ?
N9 Co1 N3 100.6(2) 4_575 . ?
N9 Co1 N7 85.5(2) 4_575 . ?
N16 Fe1 N13 88.4(3) . . ?
N16 Fe1 N11 88.8(2) . . ?
N13 Fe1 N11 88.2(2) . . ?
C17 Fe1 N16 179.1(2) . . ?
C17 Fe1 N13 91.1(3) . . ?
C17 Fe1 N11 91.9(3) . . ?
C16 Fe1 N16 91.4(3) . . ?
C16 Fe1 N13 92.7(2) . . ?
C16 Fe1 N11 179.1(3) . . ?
C16 Fe1 C17 87.9(3) . . ?
C16 Fe1 C18 87.3(3) . . ?
C18 Fe1 N16 92.5(3) . . ?
C18 Fe1 N13 179.1(3) . . ?
C18 Fe1 N11 91.8(2) . . ?
C18 Fe1 C17 88.0(3) . . ?
N4 N5 Co1 117.8(4) . . ?
C15 N5 Co1 136.9(4) . . ?
C15 N5 N4 104.4(5) . . ?
N2 N1 Co1 111.8(4) . . ?
C1 N1 Co1 138.4(5) . . ?
C1 N1 N2 104.6(5) . . ?
N1 N2 C4 117.1(5) . . ?
C3 N2 N1 110.8(6) . . ?
C3 N2 C4 132.0(6) . . ?
C8 N3 Co1 122.0(4) . . ?
C4 N3 Co1 118.8(4) . . ?
C4 N3 C8 119.1(6) . . ?
N5 N4 C9 119.6(5) . . ?
C13 N4 N5 111.6(5) . . ?
C13 N4 C9 128.4(6) . . ?
C16 N8 Co1 158.5(5) . . ?
N6 N7 Co1 119.2(4) . . ?
C12 N7 Co1 135.5(5) . . ?
C12 N7 N6 104.8(5) . . ?
N7 N6 C9 119.4(5) . . ?
C10 N6 N7 112.2(6) . . ?
C10 N6 C9 128.3(6) . . ?
N15 N16 Fe1 120.3(5) . . ?
N15 N16 C24 105.9(6) . . ?
C24 N16 Fe1 133.8(5) . . ?
C17 N9 Co1 163.4(5) . 4_576 ?
N14 N13 Fe1 119.4(4) . . ?
C20 N13 Fe1 133.7(5) . . ?
C20 N13 N14 106.8(6) . . ?
N12 N11 Fe1 119.9(4) . . ?
C27 N11 Fe1 133.3(5) . . ?
C27 N11 N12 106.8(5) . . ?
N16 N15 B1 118.2(6) . . ?
C22 N15 N16 110.0(6) . . ?
C22 N15 B1 131.8(7) . . ?
C28 O2 H2A 100.9 . . ?
N13 N14 B1 118.6(6) . . ?
C21 N14 N13 108.3(6) . . ?
C21 N14 B1 133.1(7) . . ?
N11 N12 B1 118.5(5) . . ?
C25 N12 N11 109.3(6) . . ?
C25 N12 B1 132.2(6) . . ?
C29 O1 H1B 111.8 . . ?
N9 C17 Fe1 178.1(6) . . ?
N8 C16 Fe1 178.8(6) . . ?
N10 C18 Fe1 178.4(6) . . ?
N3 C8 C9 114.9(5) . . ?
N3 C8 C7 121.3(7) . . ?
C7 C8 C9 123.7(7) . . ?
N5 C15 H15 124.3 . . ?
N5 C15 C14 111.4(6) . . ?
C14 C15 H15 124.3 . . ?
C15 C14 H14 127.3 . . ?
C13 C14 C15 105.5(6) . . ?
C13 C14 H14 127.3 . . ?
N3 C4 N2 113.5(6) . . ?
N3 C4 C5 122.9(7) . . ?
C5 C4 N2 123.6(7) . . ?
N16 C24 H24 125.3 . . ?
C23 C24 N16 109.5(7) . . ?
C23 C24 H24 125.3 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(6) . . ?
N11 C27 H27 125.4 . . ?
N11 C27 C26 109.2(7) . . ?
C26 C27 H27 125.4 . . ?
N4 C9 C8 111.4(5) . . ?
N4 C9 H9 108.2 . . ?
N6 C9 N4 109.7(5) . . ?
N6 C9 C8 111.2(6) . . ?
N6 C9 H9 108.2 . . ?
C8 C9 H9 108.2 . . ?
C27 C26 H26 126.9 . . ?
C25 C26 C27 106.2(6) . . ?
C25 C26 H26 126.9 . . ?
C24 C23 H23 127.0 . . ?
C24 C23 C22 106.0(7) . . ?
C22 C23 H23 127.0 . . ?
C4 C5 H5 121.6 . . ?
C6 C5 C4 116.8(7) . . ?
C6 C5 H5 121.6 . . ?
C12 C11 H11 127.4 . . ?
C10 C11 H11 127.4 . . ?
C10 C11 C12 105.3(7) . . ?
N15 C22 C23 108.6(7) . . ?
N15 C22 H22 125.7 . . ?
C23 C22 H22 125.7 . . ?
N7 C12 C11 110.7(7) . . ?
N7 C12 H12 124.6 . . ?
C11 C12 H12 124.6 . . ?
N4 C13 C14 107.1(6) . . ?
N4 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N12 C25 C26 108.4(6) . . ?
N12 C25 H25 125.8 . . ?
C26 C25 H25 125.8 . . ?
N13 C20 H20 125.0 . . ?
N13 C20 C19 110.1(7) . . ?
C19 C20 H20 125.0 . . ?
N6 C10 C11 106.9(6) . . ?
N6 C10 H10 126.5 . . ?
C11 C10 H10 126.5 . . ?
C8 C7 H7 121.0 . . ?
C6 C7 C8 118.0(7) . . ?
C6 C7 H7 121.0 . . ?
N1 C1 H1 123.8 . . ?
N1 C1 C2 112.4(6) . . ?
C2 C1 H1 123.8 . . ?
N2 C3 H3 126.4 . . ?
N2 C3 C2 107.2(7) . . ?
C2 C3 H3 126.4 . . ?
N14 C21 H21 124.8 . . ?
N14 C21 C19 110.3(7) . . ?
C19 C21 H21 124.8 . . ?
C1 C2 C3 105.0(7) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 H2 127.5 . . ?
C20 C19 H19 127.7 . . ?
C21 C19 C20 104.5(7) . . ?
C21 C19 H19 127.7 . . ?
F3 B2 F4 113.1(8) . . ?
F1 B2 F4 107.5(8) . . ?
F1 B2 F3 100.4(8) . . ?
F2 B2 F4 112.7(7) . . ?
F2 B2 F3 113.2(9) . . ?
F2 B2 F1 108.9(11) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N15 B1 N14 106.9(6) . . ?
N15 B1 H1A 112.0 . . ?
N14 B1 H1A 112.0 . . ?
N12 B1 N15 106.9(6) . . ?
N12 B1 N14 106.6(7) . . ?
N12 B1 H1A 112.0 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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 N5 N4 C9 2.3(7) . . . . ?
Co1 N5 N4 C13 -170.1(4) . . . . ?
Co1 N5 C15 C14 168.5(5) . . . . ?
Co1 N1 N2 C4 -23.1(7) . . . . ?
Co1 N1 N2 C3 160.5(5) . . . . ?
Co1 N1 C1 C2 -152.4(6) . . . . ?
Co1 N3 C8 C9 -10.1(8) . . . . ?
Co1 N3 C8 C7 172.1(6) . . . . ?
Co1 N3 C4 N2 11.0(8) . . . . ?
Co1 N3 C4 C5 -170.1(6) . . . . ?
Co1 N7 N6 C9 3.5(8) . . . . ?
Co1 N7 N6 C10 -173.2(5) . . . . ?
Co1 N7 C12 C11 171.6(5) . . . . ?
Fe1 N16 N15 C22 -179.1(4) . . . . ?
Fe1 N16 N15 B1 0.3(7) . . . . ?
Fe1 N16 C24 C23 178.4(5) . . . . ?
Fe1 N13 N14 C21 -179.9(6) . . . . ?
Fe1 N13 N14 B1 -1.4(8) . . . . ?
Fe1 N13 C20 C19 -179.9(6) . . . . ?
Fe1 N11 N12 C25 178.0(5) . . . . ?
Fe1 N11 N12 B1 -1.9(9) . . . . ?
Fe1 N11 C27 C26 -176.9(5) . . . . ?
N5 N4 C9 N6 -62.7(8) . . . . ?
N5 N4 C9 C8 60.8(7) . . . . ?
N5 N4 C13 C14 -1.6(8) . . . . ?
N5 C15 C14 C13 -1.1(8) . . . . ?
N1 N2 C4 N3 8.8(9) . . . . ?
N1 N2 C4 C5 -170.1(7) . . . . ?
N1 N2 C3 C2 0.0(9) . . . . ?
N1 C1 C2 C3 1.8(10) . . . . ?
N2 N1 C1 C2 -1.7(8) . . . . ?
N2 C4 C5 C6 175.6(7) . . . . ?
N2 C3 C2 C1 -1.0(10) . . . . ?
N3 C8 C9 N4 -55.8(8) . . . . ?
N3 C8 C9 N6 66.9(7) . . . . ?
N3 C8 C7 C6 -1.0(11) . . . . ?
N3 C4 C5 C6 -3.1(12) . . . . ?
N4 N5 C15 C14 0.1(7) . . . . ?
N7 N6 C9 N4 59.6(8) . . . . ?
N7 N6 C9 C8 -64.0(7) . . . . ?
N7 N6 C10 C11 -0.2(9) . . . . ?
N6 N7 C12 C11 -0.2(8) . . . . ?
N16 N15 C22 C23 0.6(8) . . . . ?
N16 N15 B1 N14 56.6(8) . . . . ?
N16 N15 B1 N12 -57.3(8) . . . . ?
N16 C24 C23 C22 0.7(8) . . . . ?
N13 N14 C21 C19 -0.7(10) . . . . ?
N13 N14 B1 N15 -55.9(8) . . . . ?
N13 N14 B1 N12 58.2(8) . . . . ?
N13 C20 C19 C21 0.7(10) . . . . ?
N11 N12 C25 C26 -0.9(9) . . . . ?
N11 N12 B1 N15 58.0(8) . . . . ?
N11 N12 B1 N14 -56.1(8) . . . . ?
N11 C27 C26 C25 -1.0(9) . . . . ?
N15 N16 C24 C23 -0.3(7) . . . . ?
N14 N13 C20 C19 -1.1(9) . . . . ?
N14 C21 C19 C20 0.0(11) . . . . ?
N12 N11 C27 C26 0.4(8) . . . . ?
C8 N3 C4 N2 -172.9(6) . . . . ?
C8 N3 C4 C5 6.0(11) . . . . ?
C15 N5 N4 C9 173.3(6) . . . . ?
C15 N5 N4 C13 0.9(7) . . . . ?
C15 C14 C13 N4 1.6(8) . . . . ?
C4 N2 C3 C2 -175.6(8) . . . . ?
C4 N3 C8 C9 173.9(6) . . . . ?
C4 N3 C8 C7 -3.9(10) . . . . ?
C24 N16 N15 C22 -0.2(7) . . . . ?
C24 N16 N15 B1 179.2(6) . . . . ?
C24 C23 C22 N15 -0.8(8) . . . . ?
C27 N11 N12 C25 0.3(8) . . . . ?
C27 N11 N12 B1 -179.6(7) . . . . ?
C27 C26 C25 N12 1.1(9) . . . . ?
C9 N4 C13 C14 -173.2(6) . . . . ?
C9 N6 C10 C11 -176.5(7) . . . . ?
C9 C8 C7 C6 -178.6(7) . . . . ?
C5 C6 C7 C8 4.0(12) . . . . ?
C22 N15 B1 N14 -124.1(8) . . . . ?
C22 N15 B1 N12 122.0(8) . . . . ?
C12 N7 N6 C9 177.0(6) . . . . ?
C12 N7 N6 C10 0.3(8) . . . . ?
C12 C11 C10 N6 0.1(9) . . . . ?
C13 N4 C9 N6 108.3(7) . . . . ?
C13 N4 C9 C8 -128.2(7) . . . . ?
C25 N12 B1 N15 -121.8(8) . . . . ?
C25 N12 B1 N14 124.1(8) . . . . ?
C20 N13 N14 C21 1.1(9) . . . . ?
C20 N13 N14 B1 179.6(7) . . . . ?
C10 N6 C9 N4 -124.3(7) . . . . ?
C10 N6 C9 C8 112.1(8) . . . . ?
C10 C11 C12 N7 0.1(9) . . . . ?
C7 C8 C9 N4 121.9(7) . . . . ?
C7 C8 C9 N6 -115.4(8) . . . . ?
C7 C6 C5 C4 -2.0(12) . . . . ?
C1 N1 N2 C4 177.4(6) . . . . ?
C1 N1 N2 C3 1.0(8) . . . . ?
C3 N2 C4 N3 -175.8(8) . . . . ?
C3 N2 C4 C5 5.3(13) . . . . ?
C21 N14 B1 N15 122.2(9) . . . . ?
C21 N14 B1 N12 -123.7(9) . . . . ?
B1 N15 C22 C23 -178.7(7) . . . . ?
B1 N14 C21 C19 -178.9(8) . . . . ?
B1 N12 C25 C26 179.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
