# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_2
_database_code_depnum_ccdc_archive 'CCDC 2036955'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H84 B2 Co2 Fe2 N26 O4, 2(Cl O4), H2 O, C2 H3 N'
_chemical_formula_sum            'C86 H89 B2 Cl2 Co2 Fe2 N27 O13'
_chemical_formula_weight         2030.92
_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      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                   13.9683(9)
_cell_length_b                   31.1073(17)
_cell_length_c                   22.8137(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.024(2)
_cell_angle_gamma                90
_cell_volume                     9790.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.712
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1078 before and 0.0633 after correction. The Ratio of minimum to maximum transmission is 0.7268. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89636
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                13611
_reflns_number_total             21663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         21663
_refine_ls_number_restraints     1743
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      1.058
_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)+(0.1359P)²+34.9739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2789
_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,H) groups
2. Restrained distances
 C84-C83
 1.4 with sigma of 0.02
 N27_$1-O4
 3 with sigma of 0.02
3. Rigid bond restraints
 O4, C82, O1, C28, O2, C40, O3, C70
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.001
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C82, C81
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O3 \\sim O4 \\sim O1 \\sim O2: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.02
O6A \\sim O8 \\sim O6B \\sim O9 \\sim O7: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O2 \\sim C40 \\sim O1 \\sim C28 \\sim O4 \\sim C82: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C66 \\sim C1 \\sim C2 \\sim C62 \\sim C43 \\sim C67 \\sim C47 \\sim C3 \\sim
C57 \\sim C44 \\sim C45 \\sim C61 \\sim C10 \\sim C36 \\sim C5 \\sim C52 \\sim
C78 \\sim C77 \\sim C37 \\sim C79 \\sim C58 \\sim C11 \\sim C25 \\sim C75 \\sim
C6 \\sim C59 \\sim C53 \\sim C72 \\sim C68 \\sim C56 \\sim C30 \\sim C9 \\sim
C0AA \\sim C4 \\sim C63 \\sim C46 \\sim C19 \\sim C51 \\sim C54 \\sim C48 \\sim
C71 \\sim C38 \\sim C73 \\sim C12 \\sim C24 \\sim C80 \\sim C65 \\sim C15 \\sim
C69 \\sim C60 \\sim C31 \\sim C39 \\sim C14 \\sim C49 \\sim C20 \\sim C55 \\sim
C1AA \\sim C29 \\sim C74 \\sim C81 \\sim C35 \\sim C21 \\sim C76 \\sim C70
\\sim C23 \\sim C50 \\sim C32 \\sim C17 \\sim C13 \\sim C41 \\sim C16 \\sim C42
\\sim C64 \\sim C26 \\sim C27 \\sim C33 \\sim C8 \\sim C82 \\sim C40 \\sim C18
\\sim C22 \\sim C34 \\sim C28 \\sim C83 \\sim C83 \\sim C84 \\sim C84: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
O2 \\sim C40 \\sim O4 \\sim C82 \\sim O1 \\sim C28: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C7 \\sim C6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O13 \\sim Cl2 \\sim O11 \\sim O10 \\sim O12 \\sim O8 \\sim Cl1 \\sim O9 \\sim
O6B \\sim O6A \\sim O7: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: O6B(0.5) O7(0.5)
6.a Free rotating group:
 O5(H5a,H5b)
6.b Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
6.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C61(H61), C77(H77), C58(H58), C11(H11), C6(H6), C53(H53), C72(H72),
 C68(H68), C30(H30), C0AA(H0AA), C19(H19), C48(H48), C71(H71), C38(H38),
 C73(H73), C80(H80), C65(H65), C31(H31), C20(H20), C1AA(H1AA), C29(H29),
 C74(H74), C35(H35), C70(H70), C23(H23), C32(H32), C41(H41), C16(H16), C42(H42),
  C26(H26), C82(H82), C40(H40), C28(H28)
6.d Idealised Me refined as rotating group:
 C56(H56a,H56b,H56c), C9(H9a,H9b,H9c), C4(H4a,H4b,H4c), C46(H46a,H46b,H46c),
 C51(H51a,H51b,H51c), C60(H60a,H60b,H60c), C14(H14a,H14b,H14c), C55(H55a,H55b,
 H55c), C76(H76a,H76b,H76c), C50(H50a,H50b,H50c), C13(H13a,H13b,H13c), C64(H64a,
 H64b,H64c), C8(H8a,H8b,H8c), C18(H18a,H18b,H18c), C22(H22a,H22b,H22c),
 C34(H34a,H34b,H34c), C84(H84a,H84b,H84c)
;
_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
Co2 Co 0.55124(5) 0.82524(2) 0.69683(3) 0.02666(18) Uani 1 1 d . . . . .
Fe1 Fe 0.44090(6) 0.68450(3) 0.77614(4) 0.0281(2) Uani 1 1 d . . . . .
Co1 Co 0.73128(5) 0.61489(2) 0.70562(4) 0.0310(2) Uani 1 1 d . . . . .
Fe2 Fe 0.85579(5) 0.75707(3) 0.64155(4) 0.0290(2) Uani 1 1 d . . . . .
Cl2 Cl 0.7380(4) 0.51264(15) 0.45804(18) 0.1494(16) Uani 1 1 d . U . . .
N23 N 0.6411(3) 0.83451(14) 0.7787(2) 0.0281(10) Uani 1 1 d . . . . .
N6 N 0.3115(3) 0.70340(15) 0.7926(2) 0.0309(10) Uani 1 1 d . . . . .
N21 N 0.9881(3) 0.73858(16) 0.6312(2) 0.0330(11) Uani 1 1 d . . . . .
N15 N 0.6574(3) 0.78878(14) 0.6647(2) 0.0285(10) Uani 1 1 d . . . . .
N2 N 0.4873(3) 0.77173(15) 0.7251(2) 0.0293(10) Uani 1 1 d . . . . .
N7 N 0.2369(3) 0.67499(16) 0.7803(2) 0.0345(11) Uani 1 1 d . . . . .
N14 N 0.8020(3) 0.66865(16) 0.6842(2) 0.0338(11) Uani 1 1 d . . . . .
N17 N 0.9124(3) 0.77908(16) 0.7215(2) 0.0328(11) Uani 1 1 d . . . . .
N22 N 1.0625(3) 0.76753(17) 0.6476(2) 0.0344(11) Uani 1 1 d . . . . .
N4 N 0.3751(3) 0.66067(15) 0.6990(2) 0.0327(11) Uani 1 1 d . . . . .
N26 N 0.4608(3) 0.83122(16) 0.6150(2) 0.0336(11) Uani 1 1 d . . . . .
N24 N 0.6390(4) 0.87896(16) 0.6793(2) 0.0358(11) Uani 1 1 d . . . . .
N12 N 0.8278(4) 0.60494(16) 0.7842(2) 0.0348(11) Uani 1 1 d . . . . .
N1 N 0.6337(3) 0.65177(15) 0.7444(2) 0.0340(11) Uani 1 1 d . . . . .
N19 N 0.8781(3) 0.81418(16) 0.6036(2) 0.0318(10) Uani 1 1 d . . . . .
N25 N 0.4399(4) 0.86718(15) 0.7157(2) 0.0356(11) Uani 1 1 d . . . . .
N8 N 0.4238(3) 0.62885(16) 0.8181(2) 0.0350(11) Uani 1 1 d . . . . .
N18 N 0.9890(3) 0.80738(16) 0.7243(2) 0.0345(11) Uani 1 1 d . . . . .
N20 N 0.9659(3) 0.83384(17) 0.6207(2) 0.0375(12) Uani 1 1 d . . . . .
N11 N 0.6425(3) 0.60967(16) 0.6228(2) 0.0353(11) Uani 1 1 d . . . . .
N5 N 0.2994(3) 0.63281(16) 0.7017(2) 0.0362(11) Uani 1 1 d . . . . .
N3 N 0.5434(5) 0.72365(18) 0.8935(2) 0.0464(14) Uani 1 1 d . . . . .
N9 N 0.3345(4) 0.60883(16) 0.8058(2) 0.0381(12) Uani 1 1 d . . . . .
N10 N 0.6379(4) 0.56316(16) 0.7191(2) 0.0384(12) Uani 1 1 d . . . . .
N13 N 0.8371(4) 0.57256(17) 0.6786(2) 0.0405(12) Uani 1 1 d . . . . .
C66 C 0.7111(4) 0.86406(19) 0.7792(3) 0.0341(11) Uani 1 1 d . U . . .
C1 C 0.5625(4) 0.66512(18) 0.7575(3) 0.0316(11) Uani 1 1 d . U . . .
C2 C 0.4674(4) 0.73831(19) 0.7422(2) 0.0297(11) Uani 1 1 d . U . . .
C62 C 0.6941(5) 0.82340(19) 0.8825(3) 0.0368(12) Uani 1 1 d . U . . .
H62 H 0.6868 0.8084 0.9178 0.044 Uiso 1 1 calc R . . . .
C43 C 0.8256(4) 0.7022(2) 0.6706(3) 0.0316(11) Uani 1 1 d . U . . .
C67 C 0.7169(4) 0.88525(18) 0.7209(3) 0.0332(10) Uani 1 1 d . U . . .
N16 N 0.7600(5) 0.7203(2) 0.5219(3) 0.0548(16) Uani 1 1 d . . . . .
C47 C 0.8893(4) 0.7765(2) 0.7770(3) 0.0368(12) Uani 1 1 d . U . . .
C3 C 0.5051(4) 0.70829(19) 0.8498(3) 0.0357(12) Uani 1 1 d . U . . .
C57 C 1.0291(4) 0.7028(2) 0.6142(3) 0.0368(12) Uani 1 1 d . U . . .
C44 C 0.7298(4) 0.77589(18) 0.6553(3) 0.0306(11) Uani 1 1 d . U . . .
C45 C 0.7976(4) 0.7349(2) 0.5661(3) 0.0373(12) Uani 1 1 d . U . . .
C61 C 0.6330(4) 0.81419(19) 0.8295(3) 0.0346(11) Uani 1 1 d . U . . .
H61 H 0.5843 0.7929 0.8294 0.042 Uiso 1 1 calc R . . . .
C10 C 0.2752(4) 0.73939(19) 0.8119(3) 0.0362(12) Uani 1 1 d . U . . .
C36 C 0.8969(5) 0.5754(2) 0.7827(3) 0.0416(12) Uani 1 1 d . U . . .
C5 C 0.3939(4) 0.6603(2) 0.6432(3) 0.0388(13) Uani 1 1 d . U . . .
C52 C 0.8286(4) 0.8386(2) 0.5604(3) 0.0376(12) Uani 1 1 d . U . . .
C78 C 0.3787(4) 0.88108(19) 0.6687(3) 0.0367(11) Uani 1 1 d . U . . .
C77 C 0.3078(5) 0.9109(2) 0.6742(3) 0.0412(12) Uani 1 1 d . U . . .
H77 H 0.2668 0.9211 0.6398 0.049 Uiso 1 1 calc R . . . .
C37 C 0.9040(5) 0.5579(2) 0.7235(3) 0.0420(12) Uani 1 1 d . U . . .
C79 C 0.3906(5) 0.8614(2) 0.6109(3) 0.0398(11) Uani 1 1 d . U . . .
C58 C 1.1281(5) 0.7093(2) 0.6190(3) 0.0440(14) Uani 1 1 d . U . . .
H58 H 1.1742 0.6893 0.6089 0.053 Uiso 1 1 calc R . . . .
C11 C 0.1755(5) 0.7343(2) 0.8107(3) 0.0435(14) Uani 1 1 d . U . . .
H11 H 0.1315 0.7551 0.8214 0.052 Uiso 1 1 calc R . . . .
C25 C 0.5755(5) 0.5775(2) 0.6185(3) 0.0474(12) Uani 1 1 d . U . . .
C75 C 0.2959(5) 0.9263(2) 0.7298(3) 0.0438(13) Uani 1 1 d . U . . .
C6 C 0.3302(5) 0.6316(2) 0.6101(3) 0.0467(14) Uani 1 1 d . U . . .
H6 H 0.3275 0.6248 0.5693 0.056 Uiso 1 1 calc R . . . .
C59 C 1.1473(4) 0.7501(2) 0.6411(3) 0.0405(13) Uani 1 1 d . U . . .
C53 C 0.8854(5) 0.8740(2) 0.5507(3) 0.0413(13) Uani 1 1 d . U . . .
H53 H 0.8677 0.8967 0.5233 0.050 Uiso 1 1 calc R . . . .
C72 C 0.6371(5) 0.8989(2) 0.6268(3) 0.0399(12) Uani 1 1 d . U . . .
H72 H 0.5821 0.8948 0.5971 0.048 Uiso 1 1 calc R . . . .
C68 C 0.7950(5) 0.90926(19) 0.7110(3) 0.0383(12) Uani 1 1 d . U . . .
H68 H 0.8501 0.9121 0.7409 0.046 Uiso 1 1 calc R . . . .
C56 C 0.9732(5) 0.6624(2) 0.5934(3) 0.0456(15) Uani 1 1 d . U . . .
H56A H 0.9666 0.6443 0.6278 0.068 Uiso 1 1 calc GR . . . .
H56B H 1.0082 0.6465 0.5664 0.068 Uiso 1 1 calc GR . . . .
H56C H 0.9088 0.6702 0.5727 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.6540(5) 0.6313(2) 0.5737(3) 0.0489(13) Uani 1 1 d . U . . .
H30 H 0.7008 0.6537 0.5767 0.059 Uiso 1 1 calc R . . . .
C9 C 0.3322(5) 0.7792(2) 0.8303(3) 0.0445(15) Uani 1 1 d . U . . .
H9A H 0.3913 0.7716 0.8574 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.2930 0.7988 0.8504 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.3497 0.7934 0.7951 0.067 Uiso 1 1 calc GR . . . .
C0AA C 0.4743(5) 0.8101(2) 0.5648(3) 0.0432(13) Uani 1 1 d . U . . .
H0AA H 0.5233 0.7887 0.5671 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4660(5) 0.6884(2) 0.6211(3) 0.0407(14) Uani 1 1 d . U . . .
H4A H 0.4442 0.7184 0.6212 0.061 Uiso 1 1 calc GR . . . .
H4B H 0.4728 0.6800 0.5806 0.061 Uiso 1 1 calc GR . . . .
H4C H 0.5287 0.6856 0.6470 0.061 Uiso 1 1 calc GR . . . .
C63 C 0.7647(5) 0.8542(2) 0.8833(3) 0.0419(13) Uani 1 1 d . U . . .
C46 C 0.8132(5) 0.7478(2) 0.7933(3) 0.0435(14) Uani 1 1 d . U . . .
H46A H 0.7553 0.7497 0.7629 0.065 Uiso 1 1 calc GR . . . .
H46B H 0.7969 0.7566 0.8317 0.065 Uiso 1 1 calc GR . . . .
H46C H 0.8370 0.7181 0.7959 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.6341(5) 0.5441(2) 0.7708(3) 0.0484(13) Uani 1 1 d . U . . .
H19 H 0.6845 0.5497 0.8029 0.058 Uiso 1 1 calc R . . . .
C51 C 0.7291(5) 0.8284(2) 0.5291(3) 0.0409(14) Uani 1 1 d . U . . .
H51A H 0.7329 0.8055 0.5000 0.061 Uiso 1 1 calc GR . . . .
H51B H 0.7004 0.8541 0.5087 0.061 Uiso 1 1 calc GR . . . .
H51C H 0.6888 0.8188 0.5581 0.061 Uiso 1 1 calc GR . . . .
C54 C 0.9718(5) 0.8698(2) 0.5886(3) 0.0434(13) Uani 1 1 d . U . . .
C48 C 0.9517(5) 0.8035(2) 0.8140(3) 0.0447(14) Uani 1 1 d . U . . .
H48 H 0.9517 0.8079 0.8552 0.054 Uiso 1 1 calc R . . . .
C71 C 0.7111(5) 0.9248(2) 0.6143(3) 0.0424(12) Uani 1 1 d . U . . .
H71 H 0.7064 0.9393 0.5773 0.051 Uiso 1 1 calc R . . . .
C38 C 0.9746(5) 0.5285(2) 0.7126(3) 0.0498(14) Uani 1 1 d . U . . .
H38 H 1.0208 0.5182 0.7445 0.060 Uiso 1 1 calc R . . . .
C73 C 0.4291(5) 0.8821(2) 0.7701(3) 0.0434(13) Uani 1 1 d . U . . .
H73 H 0.4717 0.8720 0.8039 0.052 Uiso 1 1 calc R . . . .
C12 C 0.1539(4) 0.6932(2) 0.7911(3) 0.0404(13) Uani 1 1 d . U . . .
C24 C 0.5666(5) 0.5561(2) 0.6731(3) 0.0446(13) Uani 1 1 d . U . . .
C80 C 0.3329(5) 0.8716(2) 0.5577(3) 0.0463(13) Uani 1 1 d . U . . .
H80 H 0.2846 0.8932 0.5562 0.056 Uiso 1 1 calc R . . . .
C65 C 0.7729(5) 0.8750(2) 0.8307(3) 0.0404(12) Uani 1 1 d . U . . .
H65 H 0.8207 0.8966 0.8299 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4777(5) 0.6046(2) 0.8601(3) 0.0447(13) Uani 1 1 d . U . . .
C69 C 0.7922(5) 0.9291(2) 0.6569(3) 0.0409(12) Uani 1 1 d . U . . .
C60 C 1.2408(4) 0.7736(3) 0.6532(3) 0.0514(17) Uani 1 1 d . U . . .
H60A H 1.2443 0.7945 0.6214 0.077 Uiso 1 1 calc GR . . . .
H60B H 1.2945 0.7531 0.6548 0.077 Uiso 1 1 calc GR . . . .
H60C H 1.2453 0.7887 0.6912 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.8231(5) 0.6243(2) 0.8367(3) 0.0438(13) Uani 1 1 d . U . . .
H31 H 0.7770 0.6466 0.8381 0.053 Uiso 1 1 calc R . . . .
C39 C 0.9778(5) 0.5145(2) 0.6561(3) 0.0520(14) Uani 1 1 d . U . . .
C14 C 0.5789(5) 0.6155(2) 0.8873(3) 0.0505(16) Uani 1 1 d . U . . .
H14A H 0.6122 0.6293 0.8575 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.6135 0.5891 0.9015 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.5776 0.6352 0.9207 0.076 Uiso 1 1 calc GR . . . .
C49 C 1.0131(5) 0.8227(2) 0.7803(3) 0.0427(14) Uani 1 1 d . U . . .
B1 B 0.2562(5) 0.6289(2) 0.7592(3) 0.0399(16) Uani 1 1 d . . . . .
H1 H 0.1956 0.6113 0.7533 0.048 Uiso 1 1 calc R . . . .
O3 O 0.9452(5) 0.9613(3) 0.6772(3) 0.098(2) Uani 1 1 d . U . . .
C20 C 0.5599(5) 0.5165(2) 0.7800(4) 0.0515(14) Uani 1 1 d . U . . .
H20 H 0.5607 0.5029 0.8173 0.062 Uiso 1 1 calc R . . . .
C55 C 1.0608(5) 0.8974(2) 0.5969(4) 0.0528(17) Uani 1 1 d . U . . .
H55A H 1.0776 0.9052 0.6389 0.079 Uiso 1 1 calc GR . . . .
H55B H 1.0483 0.9235 0.5729 0.079 Uiso 1 1 calc GR . . . .
H55C H 1.1146 0.8815 0.5843 0.079 Uiso 1 1 calc GR . . . .
C1AA C 0.4186(5) 0.8189(2) 0.5107(3) 0.0496(14) Uani 1 1 d . U . . .
H1AA H 0.4299 0.8036 0.4763 0.060 Uiso 1 1 calc R . . . .
C29 C 0.6017(6) 0.6226(3) 0.5202(4) 0.0585(16) Uani 1 1 d . U . . .
H29 H 0.6114 0.6393 0.4867 0.070 Uiso 1 1 calc R . . . .
C74 C 0.3580(5) 0.9116(2) 0.7782(3) 0.0475(14) Uani 1 1 d . U . . .
H74 H 0.3523 0.9215 0.8169 0.057 Uiso 1 1 calc R . . . .
C81 C 0.3469(5) 0.8495(3) 0.5060(3) 0.0525(14) Uani 1 1 d . U . . .
C35 C 0.9571(5) 0.5621(3) 0.8329(3) 0.0515(14) Uani 1 1 d . U . . .
H35 H 1.0024 0.5397 0.8302 0.062 Uiso 1 1 calc R . . . .
C7 C 0.2725(5) 0.6155(2) 0.6478(3) 0.0486(16) Uani 1 1 d . U . . .
C21 C 0.4835(6) 0.5091(2) 0.7333(4) 0.0540(15) Uani 1 1 d . U . . .
C76 C 0.2150(6) 0.9584(2) 0.7373(4) 0.063(2) Uani 1 1 d . U . . .
H76A H 0.2208 0.9838 0.7127 0.094 Uiso 1 1 calc GR . . . .
H76B H 0.2210 0.9670 0.7790 0.094 Uiso 1 1 calc GR . . . .
H76C H 0.1518 0.9448 0.7249 0.094 Uiso 1 1 calc GR . . . .
C70 C 0.8760(6) 0.9558(2) 0.6436(4) 0.0514(13) Uani 1 1 d . U . . .
H70 H 0.8715 0.9687 0.6056 0.062 Uiso 1 1 calc R . . . .
C23 C 0.4892(5) 0.5289(2) 0.6803(3) 0.0530(15) Uani 1 1 d . U . . .
H23 H 0.4393 0.5241 0.6475 0.064 Uiso 1 1 calc R . . . .
C50 C 1.0918(6) 0.8545(3) 0.7973(3) 0.0584(19) Uani 1 1 d . U . . .
H50A H 1.1547 0.8409 0.7962 0.088 Uiso 1 1 calc GR . . . .
H50B H 1.0893 0.8650 0.8376 0.088 Uiso 1 1 calc GR . . . .
H50C H 1.0834 0.8787 0.7695 0.088 Uiso 1 1 calc GR . . . .
C32 C 0.8827(5) 0.6129(3) 0.8879(3) 0.0519(15) Uani 1 1 d . U . . .
H32 H 0.8763 0.6270 0.9241 0.062 Uiso 1 1 calc R . . . .
C17 C 0.3330(5) 0.5736(2) 0.8400(4) 0.0526(16) Uani 1 1 d . U . . .
C13 C 0.0584(5) 0.6711(2) 0.7807(4) 0.0508(17) Uani 1 1 d . U . . .
H13A H 0.0496 0.6570 0.7417 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.0066 0.6922 0.7817 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.0560 0.6495 0.8116 0.076 Uiso 1 1 calc GR . . . .
C41 C 0.9108(6) 0.5303(3) 0.6100(4) 0.0574(16) Uani 1 1 d . U . . .
H41 H 0.9121 0.5219 0.5701 0.069 Uiso 1 1 calc R . . . .
C16 C 0.4229(5) 0.5696(2) 0.8735(4) 0.0571(17) Uani 1 1 d . U . . .
H16 H 0.4440 0.5472 0.9007 0.069 Uiso 1 1 calc R . . . .
B2 B 1.0374(5) 0.8133(2) 0.6693(3) 0.0387(16) Uani 1 1 d . . . . .
H2 H 1.0973 0.8312 0.6787 0.046 Uiso 1 1 calc R . . . .
C42 C 0.8420(6) 0.5588(3) 0.6241(4) 0.0553(14) Uani 1 1 d . U . . .
H42 H 0.7950 0.5692 0.5926 0.066 Uiso 1 1 calc R . . . .
C64 C 0.8336(6) 0.8647(3) 0.9386(3) 0.0565(18) Uani 1 1 d . U . . .
H64A H 0.8031 0.8853 0.9625 0.085 Uiso 1 1 calc GR . . . .
H64B H 0.8928 0.8774 0.9279 0.085 Uiso 1 1 calc GR . . . .
H64C H 0.8500 0.8384 0.9616 0.085 Uiso 1 1 calc GR . . . .
C26 C 0.5211(6) 0.5680(3) 0.5644(4) 0.0610(15) Uani 1 1 d . U . . .
H26 H 0.4732 0.5461 0.5618 0.073 Uiso 1 1 calc R . . . .
C27 C 0.5354(6) 0.5902(3) 0.5133(4) 0.0682(17) Uani 1 1 d . U . . .
C33 C 0.9521(5) 0.5812(3) 0.8875(3) 0.0567(15) Uani 1 1 d . U . . .
C8 C 0.1886(6) 0.5828(3) 0.6367(4) 0.064(2) Uani 1 1 d . U . . .
H8A H 0.2048 0.5575 0.6619 0.097 Uiso 1 1 calc GR . . . .
H8B H 0.1784 0.5741 0.5949 0.097 Uiso 1 1 calc GR . . . .
H8C H 0.1293 0.5961 0.6462 0.097 Uiso 1 1 calc GR . . . .
C82 C 0.2897(9) 0.8560(4) 0.4466(4) 0.0850(16) Uani 1 1 d . U . . .
H82 H 0.3155 0.8460 0.4130 0.102 Uiso 1 1 calc R . . . .
C40 C 1.0494(7) 0.4818(3) 0.6443(5) 0.0759(17) Uani 1 1 d . U . . .
H40 H 1.0425 0.4669 0.6076 0.091 Uiso 1 1 calc R . . . .
C18 C 0.2456(6) 0.5459(3) 0.8382(4) 0.067(2) Uani 1 1 d . U . . .
H18A H 0.1923 0.5630 0.8494 0.100 Uiso 1 1 calc GR . . . .
H18B H 0.2603 0.5219 0.8660 0.100 Uiso 1 1 calc GR . . . .
H18C H 0.2266 0.5347 0.7979 0.100 Uiso 1 1 calc GR . . . .
C22 C 0.4019(7) 0.4797(3) 0.7416(4) 0.075(2) Uani 1 1 d . U . . .
H22A H 0.4029 0.4545 0.7160 0.112 Uiso 1 1 calc GR . . . .
H22B H 0.3401 0.4949 0.7310 0.112 Uiso 1 1 calc GR . . . .
H22C H 0.4093 0.4705 0.7831 0.112 Uiso 1 1 calc GR . . . .
C34 C 1.0183(7) 0.5667(4) 0.9426(4) 0.085(3) Uani 1 1 d . U . . .
H34A H 0.9815 0.5493 0.9671 0.128 Uiso 1 1 calc GR . . . .
H34B H 1.0451 0.5920 0.9652 0.128 Uiso 1 1 calc GR . . . .
H34C H 1.0713 0.5495 0.9313 0.128 Uiso 1 1 calc GR . . . .
O13 O 0.8458(9) 0.5033(4) 0.4707(5) 0.165(4) Uani 1 1 d . U . . .
O11 O 0.6938(9) 0.4732(4) 0.4550(6) 0.190(5) Uani 1 1 d . U . . .
O2 O 1.1170(9) 0.4748(4) 0.6832(5) 0.171(3) Uani 1 1 d . U . . .
O10 O 0.7146(12) 0.5299(5) 0.4003(6) 0.236(6) Uani 1 1 d . U . . .
O4 O 0.2113(8) 0.8735(4) 0.4388(5) 0.150(3) Uani 1 1 d D U . . .
C28 C 0.4766(8) 0.5773(4) 0.4550(5) 0.0936(19) Uani 1 1 d . U . . .
H28 H 0.4351 0.5529 0.4517 0.112 Uiso 1 1 calc R . . . .
O12 O 0.7315(12) 0.5405(5) 0.4957(6) 0.243(6) Uani 1 1 d . U . . .
O1 O 0.4846(11) 0.5996(5) 0.4122(6) 0.201(4) Uani 1 1 d . U . . .
Cl1 Cl 0.2575(3) 1.00198(8) 0.54406(12) 0.0966(9) Uani 1 1 d . U . . .
O9 O 0.2336(9) 1.0393(3) 0.5208(4) 0.151(4) Uani 1 1 d . U . . .
O8 O 0.3538(9) 0.9977(4) 0.5725(6) 0.181(5) Uani 1 1 d . U . . .
O6B O 0.2335(16) 1.0098(6) 0.6040(8) 0.135(5) Uani 0.5 1 d . U P A .
O6A O 0.2118(8) 0.9664(3) 0.5400(5) 0.159(4) Uani 1 1 d . U . A 2
O5 O 0.5452(5) 0.7738(2) 0.9947(3) 0.0785(19) Uani 1 1 d . . . . .
H5A H 0.6072 0.7787 1.0027 0.118 Uiso 1 1 d G . . . .
H5B H 0.5337 0.7555 0.9656 0.118 Uiso 1 1 d G . . . .
O7 O 0.2861(17) 0.9818(6) 0.4878(8) 0.136(5) Uani 0.5 1 d . U P A 1
C83 C 1.0484(9) 0.7906(4) 0.4885(5) 0.088(2) Uiso 1 1 d D U . . .
C84 C 0.9696(9) 0.7664(4) 0.4686(6) 0.118(4) Uiso 1 1 d D U . . .
H84A H 0.9314 0.7804 0.4341 0.176 Uiso 1 1 calc GR . . . .
H84B H 0.9298 0.7633 0.5001 0.176 Uiso 1 1 calc GR . . . .
H84C H 0.9904 0.7379 0.4571 0.176 Uiso 1 1 calc GR . . . .
N27 N 1.1150(13) 0.8133(6) 0.5074(8) 0.201(7) 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
Co2 N23 2.101(5) . ?
Co2 N15 2.088(5) . ?
Co2 N2 2.041(5) . ?
Co2 N26 2.092(5) . ?
Co2 N24 2.147(5) . ?
Co2 N25 2.125(5) . ?
Fe1 N6 1.991(5) . ?
Fe1 N4 1.995(5) . ?
Fe1 N8 2.011(5) . ?
Fe1 C1 1.912(6) . ?
Fe1 C2 1.905(6) . ?
Fe1 C3 1.925(6) . ?
Co1 N14 2.040(5) . ?
Co1 N12 2.090(5) . ?
Co1 N1 2.081(5) . ?
Co1 N11 2.097(5) . ?
Co1 N10 2.124(5) . ?
Co1 N13 2.142(5) . ?
Fe2 N21 1.985(5) . ?
Fe2 N17 1.992(5) . ?
Fe2 N19 2.021(5) . ?
Fe2 C43 1.903(6) . ?
Fe2 C44 1.926(6) . ?
Fe2 C45 1.912(6) . ?
Cl2 O13 1.515(13) . ?
Cl2 O11 1.369(12) . ?
Cl2 O10 1.413(14) . ?
Cl2 O12 1.233(12) . ?
N23 C66 1.341(7) . ?
N23 C61 1.339(7) . ?
N6 N7 1.361(7) . ?
N6 C10 1.333(7) . ?
N21 N22 1.382(7) . ?
N21 C57 1.335(8) . ?
N15 C44 1.140(7) . ?
N2 C2 1.159(7) . ?
N7 C12 1.349(8) . ?
N7 B1 1.548(9) . ?
N14 C43 1.151(8) . ?
N17 N18 1.378(7) . ?
N17 C47 1.357(8) . ?
N22 C59 1.332(7) . ?
N22 B2 1.564(9) . ?
N4 N5 1.375(7) . ?
N4 C5 1.340(8) . ?
N26 C79 1.350(8) . ?
N26 C0AA 1.359(8) . ?
N24 C67 1.342(8) . ?
N24 C72 1.343(8) . ?
N12 C36 1.337(8) . ?
N12 C31 1.351(8) . ?
N1 C1 1.160(7) . ?
N19 N20 1.371(6) . ?
N19 C52 1.347(8) . ?
N25 C78 1.334(8) . ?
N25 C73 1.356(8) . ?
N8 N9 1.383(7) . ?
N8 C15 1.352(8) . ?
N18 C49 1.356(8) . ?
N18 B2 1.527(9) . ?
N20 C54 1.346(8) . ?
N20 B2 1.513(9) . ?
N11 C25 1.363(8) . ?
N11 C30 1.338(9) . ?
N5 B1 1.534(9) . ?
N5 C7 1.341(8) . ?
N3 C3 1.158(8) . ?
N9 B1 1.533(9) . ?
N9 C17 1.349(8) . ?
N10 C19 1.328(9) . ?
N10 C24 1.347(8) . ?
N13 C37 1.352(8) . ?
N13 C42 1.327(9) . ?
C66 C67 1.497(8) . ?
C66 C65 1.387(9) . ?
C62 C61 1.396(8) . ?
C62 C63 1.372(9) . ?
C67 C68 1.370(8) . ?
N16 C45 1.156(8) . ?
C47 C46 1.479(9) . ?
C47 C48 1.397(9) . ?
C57 C58 1.385(8) . ?
C57 C56 1.517(9) . ?
C10 C11 1.397(9) . ?
C10 C9 1.498(9) . ?
C36 C37 1.476(9) . ?
C36 C35 1.372(9) . ?
C5 C6 1.395(9) . ?
C5 C4 1.482(9) . ?
C52 C53 1.395(9) . ?
C52 C51 1.492(9) . ?
C78 C77 1.378(9) . ?
C78 C79 1.488(9) . ?
C77 C75 1.390(10) . ?
C37 C38 1.395(9) . ?
C79 C80 1.383(9) . ?
C58 C59 1.375(10) . ?
C11 C12 1.370(10) . ?
C25 C24 1.437(10) . ?
C25 C26 1.375(10) . ?
C75 C74 1.371(10) . ?
C75 C76 1.538(10) . ?
C6 C7 1.365(10) . ?
C59 C60 1.484(9) . ?
C53 C54 1.376(9) . ?
C72 C71 1.377(9) . ?
C68 C69 1.375(9) . ?
C30 C29 1.349(10) . ?
C0AA C1AA 1.381(10) . ?
C63 C65 1.383(9) . ?
C63 C64 1.499(9) . ?
C19 C20 1.387(10) . ?
C54 C55 1.497(9) . ?
C48 C49 1.375(10) . ?
C71 C69 1.379(10) . ?
C38 C39 1.367(10) . ?
C73 C74 1.385(9) . ?
C12 C13 1.487(9) . ?
C24 C23 1.402(9) . ?
C80 C81 1.404(10) . ?
C15 C14 1.491(9) . ?
C15 C16 1.391(10) . ?
C69 C70 1.504(9) . ?
C31 C32 1.371(9) . ?
C39 C41 1.385(10) . ?
C39 C40 1.479(11) . ?
C49 C50 1.486(10) . ?
O3 C70 1.147(10) . ?
C20 C21 1.402(11) . ?
C1AA C81 1.375(11) . ?
C29 C27 1.359(11) . ?
C81 C82 1.475(12) . ?
C35 C33 1.391(10) . ?
C7 C8 1.541(10) . ?
C21 C23 1.372(11) . ?
C21 C22 1.497(11) . ?
C32 C33 1.386(10) . ?
C17 C16 1.369(10) . ?
C17 C18 1.489(10) . ?
C41 C42 1.381(10) . ?
C26 C27 1.398(12) . ?
C27 C28 1.505(13) . ?
C33 C34 1.507(11) . ?
C82 O4 1.211(14) . ?
C40 O2 1.210(12) . ?
C28 O1 1.216(14) . ?
Cl1 O9 1.299(8) . ?
Cl1 O8 1.405(11) . ?
Cl1 O6B 1.48(2) . ?
Cl1 O6A 1.273(8) . ?
Cl1 O7 1.537(19) . ?
C83 C84 1.354(13) . ?
C83 N27 1.193(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
N23 Co2 N24 77.32(19) . . ?
N23 Co2 N25 95.12(19) . . ?
N15 Co2 N23 91.65(18) . . ?
N15 Co2 N26 95.61(19) . . ?
N15 Co2 N24 84.24(18) . . ?
N15 Co2 N25 170.69(19) . . ?
N2 Co2 N23 93.50(18) . . ?
N2 Co2 N15 92.17(18) . . ?
N2 Co2 N26 96.98(19) . . ?
N2 Co2 N24 170.00(19) . . ?
N2 Co2 N25 93.79(18) . . ?
N26 Co2 N23 167.00(19) . . ?
N26 Co2 N24 92.67(19) . . ?
N26 Co2 N25 76.58(19) . . ?
N25 Co2 N24 91.00(19) . . ?
N6 Fe1 N4 88.2(2) . . ?
N6 Fe1 N8 89.2(2) . . ?
N4 Fe1 N8 91.6(2) . . ?
C1 Fe1 N6 177.6(2) . . ?
C1 Fe1 N4 89.4(2) . . ?
C1 Fe1 N8 90.6(2) . . ?
C1 Fe1 C3 90.4(3) . . ?
C2 Fe1 N6 93.3(2) . . ?
C2 Fe1 N4 93.5(2) . . ?
C2 Fe1 N8 174.5(2) . . ?
C2 Fe1 C1 87.2(2) . . ?
C2 Fe1 C3 85.6(2) . . ?
C3 Fe1 N6 92.0(2) . . ?
C3 Fe1 N4 179.1(2) . . ?
C3 Fe1 N8 89.4(2) . . ?
N14 Co1 N12 93.17(19) . . ?
N14 Co1 N1 91.35(19) . . ?
N14 Co1 N11 95.0(2) . . ?
N14 Co1 N10 170.78(19) . . ?
N14 Co1 N13 93.0(2) . . ?
N12 Co1 N11 166.4(2) . . ?
N12 Co1 N10 95.3(2) . . ?
N12 Co1 N13 77.0(2) . . ?
N1 Co1 N12 95.42(19) . . ?
N1 Co1 N11 95.24(19) . . ?
N1 Co1 N10 84.18(19) . . ?
N1 Co1 N13 171.4(2) . . ?
N11 Co1 N10 77.4(2) . . ?
N11 Co1 N13 91.7(2) . . ?
N10 Co1 N13 92.5(2) . . ?
N21 Fe2 N17 88.0(2) . . ?
N21 Fe2 N19 89.7(2) . . ?
N17 Fe2 N19 91.4(2) . . ?
C43 Fe2 N21 92.4(2) . . ?
C43 Fe2 N17 93.9(2) . . ?
C43 Fe2 N19 174.4(2) . . ?
C43 Fe2 C44 87.6(2) . . ?
C43 Fe2 C45 84.5(3) . . ?
C44 Fe2 N21 177.3(2) . . ?
C44 Fe2 N17 89.3(2) . . ?
C44 Fe2 N19 90.5(2) . . ?
C45 Fe2 N21 93.5(2) . . ?
C45 Fe2 N17 177.8(2) . . ?
C45 Fe2 N19 90.2(2) . . ?
C45 Fe2 C44 89.2(3) . . ?
O11 Cl2 O13 105.4(9) . . ?
O11 Cl2 O10 104.9(8) . . ?
O10 Cl2 O13 109.2(10) . . ?
O12 Cl2 O13 100.4(8) . . ?
O12 Cl2 O11 125.6(12) . . ?
O12 Cl2 O10 110.5(11) . . ?
C66 N23 Co2 115.7(4) . . ?
C61 N23 Co2 125.8(4) . . ?
C61 N23 C66 118.5(5) . . ?
N7 N6 Fe1 117.2(4) . . ?
C10 N6 Fe1 135.6(4) . . ?
C10 N6 N7 107.2(5) . . ?
N22 N21 Fe2 117.0(4) . . ?
C57 N21 Fe2 136.5(4) . . ?
C57 N21 N22 106.4(5) . . ?
C44 N15 Co2 163.2(5) . . ?
C2 N2 Co2 167.8(4) . . ?
N6 N7 B1 120.0(5) . . ?
C12 N7 N6 110.0(5) . . ?
C12 N7 B1 130.0(5) . . ?
C43 N14 Co1 167.8(4) . . ?
N18 N17 Fe2 117.1(4) . . ?
C47 N17 Fe2 135.6(4) . . ?
C47 N17 N18 107.0(5) . . ?
N21 N22 B2 118.8(5) . . ?
C59 N22 N21 110.4(5) . . ?
C59 N22 B2 130.7(5) . . ?
N5 N4 Fe1 116.5(4) . . ?
C5 N4 Fe1 135.2(4) . . ?
C5 N4 N5 107.6(5) . . ?
C79 N26 Co2 117.1(4) . . ?
C79 N26 C0AA 118.2(6) . . ?
C0AA N26 Co2 124.4(4) . . ?
C67 N24 Co2 113.8(4) . . ?
C67 N24 C72 117.7(5) . . ?
C72 N24 Co2 126.3(4) . . ?
C36 N12 Co1 116.9(4) . . ?
C36 N12 C31 117.6(6) . . ?
C31 N12 Co1 125.4(4) . . ?
C1 N1 Co1 162.2(5) . . ?
N20 N19 Fe2 117.5(4) . . ?
C52 N19 Fe2 135.5(4) . . ?
C52 N19 N20 106.9(5) . . ?
C78 N25 Co2 115.6(4) . . ?
C78 N25 C73 118.4(5) . . ?
C73 N25 Co2 125.9(4) . . ?
N9 N8 Fe1 117.5(4) . . ?
C15 N8 Fe1 136.4(4) . . ?
C15 N8 N9 106.1(5) . . ?
N17 N18 B2 118.6(5) . . ?
C49 N18 N17 110.1(5) . . ?
C49 N18 B2 131.0(5) . . ?
N19 N20 B2 118.5(5) . . ?
C54 N20 N19 110.2(5) . . ?
C54 N20 B2 131.3(5) . . ?
C25 N11 Co1 115.2(4) . . ?
C30 N11 Co1 125.7(4) . . ?
C30 N11 C25 118.6(6) . . ?
N4 N5 B1 119.7(5) . . ?
C7 N5 N4 108.7(5) . . ?
C7 N5 B1 131.4(6) . . ?
N8 N9 B1 118.7(5) . . ?
C17 N9 N8 110.1(5) . . ?
C17 N9 B1 131.2(6) . . ?
C19 N10 Co1 125.3(5) . . ?
C19 N10 C24 119.4(6) . . ?
C24 N10 Co1 114.1(4) . . ?
C37 N13 Co1 114.5(4) . . ?
C42 N13 Co1 127.4(5) . . ?
C42 N13 C37 118.0(6) . . ?
N23 C66 C67 115.8(5) . . ?
N23 C66 C65 122.1(6) . . ?
C65 C66 C67 122.1(5) . . ?
N1 C1 Fe1 176.5(5) . . ?
N2 C2 Fe1 175.5(5) . . ?
C63 C62 C61 119.6(6) . . ?
N14 C43 Fe2 174.6(5) . . ?
N24 C67 C66 114.5(5) . . ?
N24 C67 C68 122.7(6) . . ?
C68 C67 C66 122.9(6) . . ?
N17 C47 C46 123.8(6) . . ?
N17 C47 C48 108.1(6) . . ?
C48 C47 C46 128.1(6) . . ?
N3 C3 Fe1 178.2(6) . . ?
N21 C57 C58 108.9(6) . . ?
N21 C57 C56 124.0(5) . . ?
C58 C57 C56 127.2(6) . . ?
N15 C44 Fe2 176.7(5) . . ?
N16 C45 Fe2 176.9(6) . . ?
N23 C61 C62 122.0(6) . . ?
N6 C10 C11 109.1(6) . . ?
N6 C10 C9 125.1(5) . . ?
C11 C10 C9 125.8(6) . . ?
N12 C36 C37 115.4(6) . . ?
N12 C36 C35 122.5(6) . . ?
C35 C36 C37 122.1(6) . . ?
N4 C5 C6 108.5(6) . . ?
N4 C5 C4 124.3(6) . . ?
C6 C5 C4 127.1(6) . . ?
N19 C52 C53 108.7(6) . . ?
N19 C52 C51 124.2(6) . . ?
C53 C52 C51 127.1(6) . . ?
N25 C78 C77 121.6(6) . . ?
N25 C78 C79 115.7(5) . . ?
C77 C78 C79 122.7(6) . . ?
C78 C77 C75 120.3(6) . . ?
N13 C37 C36 115.6(6) . . ?
N13 C37 C38 120.6(6) . . ?
C38 C37 C36 123.8(6) . . ?
N26 C79 C78 113.9(6) . . ?
N26 C79 C80 122.5(6) . . ?
C80 C79 C78 123.5(6) . . ?
C59 C58 C57 107.4(6) . . ?
C12 C11 C10 106.3(6) . . ?
N11 C25 C24 115.4(6) . . ?
N11 C25 C26 120.0(7) . . ?
C26 C25 C24 124.5(7) . . ?
C77 C75 C76 121.3(7) . . ?
C74 C75 C77 118.0(6) . . ?
C74 C75 C76 120.7(7) . . ?
C7 C6 C5 106.5(6) . . ?
N22 C59 C58 106.8(6) . . ?
N22 C59 C60 123.4(6) . . ?
C58 C59 C60 129.6(6) . . ?
C54 C53 C52 106.9(6) . . ?
N24 C72 C71 123.0(6) . . ?
C67 C68 C69 118.8(6) . . ?
N11 C30 C29 122.5(7) . . ?
N26 C0AA C1AA 121.6(7) . . ?
C62 C63 C65 118.2(6) . . ?
C62 C63 C64 121.9(6) . . ?
C65 C63 C64 119.8(6) . . ?
N10 C19 C20 123.1(7) . . ?
N20 C54 C53 107.3(6) . . ?
N20 C54 C55 121.8(6) . . ?
C53 C54 C55 130.9(6) . . ?
C49 C48 C47 107.9(6) . . ?
C72 C71 C69 118.1(6) . . ?
C39 C38 C37 120.4(7) . . ?
N25 C73 C74 122.2(7) . . ?
N7 C12 C11 107.4(6) . . ?
N7 C12 C13 123.5(6) . . ?
C11 C12 C13 129.1(6) . . ?
N10 C24 C25 116.5(6) . . ?
N10 C24 C23 119.9(6) . . ?
C23 C24 C25 123.6(7) . . ?
C79 C80 C81 119.0(7) . . ?
C63 C65 C66 119.6(6) . . ?
N8 C15 C14 123.7(6) . . ?
N8 C15 C16 109.1(6) . . ?
C16 C15 C14 127.2(6) . . ?
C68 C69 C71 119.6(6) . . ?
C68 C69 C70 121.0(7) . . ?
C71 C69 C70 119.4(6) . . ?
N12 C31 C32 122.2(6) . . ?
C38 C39 C41 118.9(7) . . ?
C38 C39 C40 120.9(7) . . ?
C41 C39 C40 120.1(7) . . ?
N18 C49 C48 106.9(6) . . ?
N18 C49 C50 123.0(6) . . ?
C48 C49 C50 130.1(6) . . ?
N5 B1 N7 107.6(5) . . ?
N9 B1 N7 107.6(5) . . ?
N9 B1 N5 106.9(5) . . ?
C19 C20 C21 118.9(7) . . ?
C81 C1AA C0AA 120.5(7) . . ?
C30 C29 C27 121.1(8) . . ?
C75 C74 C73 119.4(7) . . ?
C80 C81 C82 125.3(8) . . ?
C1AA C81 C80 118.0(7) . . ?
C1AA C81 C82 116.6(8) . . ?
C36 C35 C33 120.5(7) . . ?
N5 C7 C6 108.7(6) . . ?
N5 C7 C8 120.9(7) . . ?
C6 C7 C8 130.4(7) . . ?
C20 C21 C22 120.6(7) . . ?
C23 C21 C20 117.0(7) . . ?
C23 C21 C22 122.4(7) . . ?
O3 C70 C69 123.3(8) . . ?
C21 C23 C24 121.7(7) . . ?
C31 C32 C33 120.7(7) . . ?
N9 C17 C16 107.4(6) . . ?
N9 C17 C18 122.7(7) . . ?
C16 C17 C18 129.9(7) . . ?
C42 C41 C39 117.6(7) . . ?
C17 C16 C15 107.2(6) . . ?
N18 B2 N22 107.5(5) . . ?
N20 B2 N22 107.9(5) . . ?
N20 B2 N18 109.0(5) . . ?
N13 C42 C41 124.4(7) . . ?
C25 C26 C27 120.7(8) . . ?
C29 C27 C26 117.0(8) . . ?
C29 C27 C28 124.6(9) . . ?
C26 C27 C28 118.4(8) . . ?
C35 C33 C34 120.7(7) . . ?
C32 C33 C35 116.3(7) . . ?
C32 C33 C34 123.0(7) . . ?
O4 C82 C81 123.0(11) . . ?
O2 C40 C39 117.7(10) . . ?
O1 C28 C27 116.7(12) . . ?
O9 Cl1 O8 116.0(8) . . ?
O9 Cl1 O6B 98.6(9) . . ?
O9 Cl1 O7 96.2(8) . . ?
O8 Cl1 O6B 85.9(9) . . ?
O8 Cl1 O7 89.5(11) . . ?
O6B Cl1 O7 165.0(10) . . ?
O6A Cl1 O9 130.8(8) . . ?
O6A Cl1 O8 112.6(7) . . ?
O6A Cl1 O6B 91.5(10) . . ?
N27 C83 C84 176.8(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5B N3 0.87 1.94 2.783(8) 161.8 .

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.204 0.138 0.045 199.8 41.6 MeCN
2 -0.204 0.362 0.545 199.8 41.8 MeCN
3 0.204 0.638 0.455 199.8 41.5 MeCN
4 0.204 0.862 0.955 199.8 41.7 MeCN
5 0.253 0.204 0.602 9.9 0.8 ?
6 0.253 0.296 0.102 9.9 0.8 ?
7 0.500 0.000 0.500 67.5 12.5 H2O
8 0.500 0.500 0.000 67.5 12.5 H2O
9 0.747 0.704 0.898 9.9 0.8 ?
10 0.747 0.796 0.398 9.9 0.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_2                   
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         14 Note
RESPONSE: Theta min is 2.245 deg and the theta value of the missing reflections 
                   are less than 2.245 deg.
;
####################################################################### 
# 
# 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_100k1
_database_code_depnum_ccdc_archive 'CCDC 2125434'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H90 B2 Co2 Fe2 N26 O4, 2(Cl O4), 3(C2 H3 N)'
_chemical_formula_sum            'C90 H99 B2 Cl2 Co2 Fe2 N29 O12'
_chemical_formula_weight         2101.06
_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                   12.017(2)
_cell_length_b                   14.179(2)
_cell_length_c                   15.527(3)
_cell_angle_alpha                81.971(5)
_cell_angle_beta                 73.964(5)
_cell_angle_gamma                79.688(6)
_cell_volume                     2490.2(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    103.68
_cell_measurement_theta_max      25.742
_cell_measurement_theta_min      2.470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1197 before and 0.0810 after correction. The Ratio of minimum to maximum transmission is 0.6678. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17545
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.514
_diffrn_ambient_temperature      103.68
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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                5888
_reflns_number_total             8507
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.863
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1053
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+28.1388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C45-N15
 1.1 with sigma of 0.02
 C45-C46
 1.52 with sigma of 0.02
 C43-C44
 1.55 with sigma of 0.02
 N14-C43
 1.1 with sigma of 0.02
 N15-C46
 2.65 with sigma of 0.02
 O2B-C40
 1.4 with sigma of 0.02
 N14-C44
 2.65 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C45 \\sim C46 \\sim N15 \\sim N14 \\sim C43 \\sim C44: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.02 within 2A
Uanis(N14) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O2B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O2A(0.5) H2A(0.5) C43(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
 O2B(0.5) H2B(0.5) N14(0.5)
5.a Ternary CH refined with riding coordinates:
 B1(H1A)
5.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C30(H30A,H30B), C40(H40A,H40B)
5.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C29(H29), C19(H19), C35(H35), C42(H42), C6(H6), C23(H23), C26(H26),
 C16(H16), C11(H11), C32(H32), C28(H28), C38(H38), C20(H20), C41(H41)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C46(H46A,H46B,H46C),
  C44(H44A,H44B,H44C)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2A(H2A), O2B(H2B)
;
_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 0.49938(9) 0.38749(7) 0.71076(6) 0.0300(3) Uani 1 1 d . . . . .
Fe1 Fe 0.37184(10) 0.71639(7) 0.59464(7) 0.0321(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8017(2) -0.28600(17) 0.93410(15) 0.0522(6) Uani 1 1 d . . . . .
N1 N 0.4319(5) 0.5032(4) 0.6526(4) 0.0284(13) Uani 1 1 d . . . . .
N2 N 0.4559(6) 0.6720(4) 0.3988(4) 0.0328(14) Uani 1 1 d . . . . .
N4 N 0.5285(6) 0.7359(4) 0.6069(4) 0.0328(14) Uani 1 1 d . . . . .
N10 N 0.4606(6) 0.4583(5) 0.8191(4) 0.0378(15) Uani 1 1 d . . . . .
N13 N 0.3552(6) 0.3286(5) 0.7500(4) 0.0405(16) Uani 1 1 d . . . . .
N5 N 0.5310(6) 0.8015(5) 0.6646(4) 0.0370(15) Uani 1 1 d . . . . .
N11 N 0.6466(6) 0.4402(5) 0.6860(4) 0.0385(16) Uani 1 1 d . . . . .
N8 N 0.2980(6) 0.7388(5) 0.7267(4) 0.0359(15) Uani 1 1 d . . . . .
N6 N 0.3435(6) 0.8604(4) 0.5639(4) 0.0346(14) Uani 1 1 d . . . . .
N12 N 0.5600(6) 0.2690(5) 0.7753(4) 0.0365(15) Uani 1 1 d . . . . .
N7 N 0.3748(6) 0.9180(5) 0.6159(4) 0.0389(16) Uani 1 1 d . . . . .
C1 C 0.4061(6) 0.5843(5) 0.6294(4) 0.0252(15) Uani 1 1 d . . . . .
N9 N 0.3267(7) 0.8138(5) 0.7607(4) 0.0431(17) Uani 1 1 d . . . . .
C2 C 0.4302(6) 0.6920(5) 0.4731(5) 0.0296(16) Uani 1 1 d . . . . .
N3 N 0.1368(7) 0.6890(6) 0.5679(5) 0.0522(19) Uani 1 1 d . . . . .
O3 O 0.6782(7) -0.2654(6) 0.9705(6) 0.085(3) Uani 1 1 d . . . . .
C5 C 0.6406(7) 0.6961(6) 0.5752(5) 0.0376(18) Uani 1 1 d . . . . .
C25 C 0.6494(8) 0.4971(6) 0.7485(6) 0.0412(19) Uani 1 1 d . . . . .
C24 C 0.5393(8) 0.5164(6) 0.8179(5) 0.0400(19) Uani 1 1 d . . . . .
C36 C 0.4798(8) 0.2075(6) 0.8125(5) 0.043(2) Uani 1 1 d . . . . .
C37 C 0.3636(8) 0.2451(6) 0.8015(6) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.6704(9) 0.2404(7) 0.7814(6) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.726816 0.282423 0.755585 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6770(7) 0.6280(6) 0.5047(5) 0.0401(19) Uani 1 1 d . . . . .
H4A H 0.625109 0.578768 0.520070 0.060 Uiso 1 1 calc R U . . .
H4B H 0.757753 0.597045 0.500948 0.060 Uiso 1 1 calc R U . . .
H4C H 0.672288 0.663184 0.446543 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2146(7) 0.7030(6) 0.7933(5) 0.0404(19) Uani 1 1 d . . . . .
C10 C 0.3094(8) 0.9202(6) 0.4975(5) 0.0395(19) Uani 1 1 d . . . . .
C7 C 0.6423(9) 0.7995(6) 0.6691(6) 0.046(2) Uani 1 1 d . . . . .
C29 C 0.7432(8) 0.4169(6) 0.6210(6) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.740209 0.377875 0.576855 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1546(8) 0.6208(6) 0.7860(6) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.076984 0.646146 0.776651 0.069 Uiso 1 1 calc R U . . .
H14B H 0.146308 0.577336 0.841595 0.069 Uiso 1 1 calc R U . . .
H14C H 0.201533 0.585332 0.734984 0.069 Uiso 1 1 calc R U . . .
O4 O 0.8262(8) -0.3174(8) 0.8492(6) 0.101(3) Uani 1 1 d . . . . .
C19 C 0.3616(8) 0.4649(6) 0.8837(5) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.305853 0.424565 0.884890 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2225(8) 0.7004(6) 0.5809(5) 0.0377(18) Uani 1 1 d . . . . .
C35 C 0.5123(9) 0.1162(6) 0.8546(5) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.456018 0.073802 0.878736 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2521(8) 0.3683(7) 0.7320(6) 0.049(2) Uani 1 1 d . . . . .
H42 H 0.247895 0.426015 0.692957 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4116(9) 0.5915(7) 0.9460(6) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.2703(9) 0.8856(6) 0.4255(6) 0.046(2) Uani 1 1 d . . . . .
H9A H 0.338856 0.859066 0.380089 0.070 Uiso 1 1 calc R U . . .
H9B H 0.225270 0.939490 0.397184 0.070 Uiso 1 1 calc R U . . .
H9C H 0.221010 0.835410 0.452212 0.070 Uiso 1 1 calc R U . . .
O6 O 0.8502(8) -0.3577(6) 0.9934(6) 0.089(3) Uani 1 1 d . . . . .
C6 C 0.7127(8) 0.7335(6) 0.6146(6) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.795004 0.716173 0.605056 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3605(8) 1.0116(6) 0.5806(5) 0.042(2) Uani 1 1 d . . . . .
O1 O 1.0553(9) 0.5084(7) 0.6222(7) 0.090(3) Uani 1 1 d . . . . .
H1 H 1.085487 0.554462 0.589615 0.135 Uiso 1 1 calc R U . . .
C33 C 0.6247(11) 0.0887(6) 0.8608(6) 0.055(3) Uani 1 1 d . . . . .
O5 O 0.8505(9) -0.2009(7) 0.9285(7) 0.101(3) Uani 1 1 d . . . . .
C23 C 0.5174(9) 0.5833(6) 0.8796(6) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.573933 0.623399 0.876802 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7513(9) 0.5300(6) 0.7451(7) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.751496 0.570979 0.788473 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1881(9) 0.7552(7) 0.8692(5) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.132832 0.744419 0.925305 0.059 Uiso 1 1 calc R U . . .
C11 C 0.3182(8) 1.0140(6) 0.5081(5) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.297985 1.069956 0.470952 0.054 Uiso 1 1 calc R U . . .
C32 C 0.7050(10) 0.1522(7) 0.8237(6) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.783781 0.134865 0.827465 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3872(10) 1.0915(6) 0.6222(6) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.327824 1.102840 0.678787 0.079 Uiso 1 1 calc R U . . .
H13B H 0.386774 1.150304 0.580739 0.079 Uiso 1 1 calc R U . . .
H13C H 0.464557 1.073371 0.634121 0.079 Uiso 1 1 calc R U . . .
C27 C 0.8542(9) 0.5050(7) 0.6801(6) 0.051(2) Uani 1 1 d . . . . .
C17 C 0.2600(9) 0.8251(6) 0.8444(5) 0.050(2) Uani 1 1 d . . . . .
C28 C 0.8477(8) 0.4484(7) 0.6165(6) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.915160 0.431002 0.569417 0.060 Uiso 1 1 calc R U . . .
C38 C 0.2645(10) 0.2003(7) 0.8431(6) 0.058(3) Uani 1 1 d . . . . .
H38 H 0.270921 0.141268 0.880019 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6721(11) 0.8606(7) 0.7298(7) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.655829 0.928810 0.708612 0.095 Uiso 1 1 calc R U . . .
H8B H 0.755258 0.843714 0.728406 0.095 Uiso 1 1 calc R U . . .
H8C H 0.624554 0.848841 0.791504 0.095 Uiso 1 1 calc R U . . .
C20 C 0.3360(10) 0.5275(7) 0.9490(5) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.266188 0.526715 0.996221 0.066 Uiso 1 1 calc R U . . .
C39 C 0.1547(10) 0.2447(9) 0.8292(7) 0.066(3) Uani 1 1 d . . . . .
C41 C 0.1532(9) 0.3256(8) 0.7699(7) 0.061(3) Uani 1 1 d . . . . .
H41 H 0.082288 0.353001 0.754512 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6620(13) -0.0080(8) 0.9065(8) 0.071(3) Uani 1 1 d . . . . .
H34A H 0.730264 -0.041652 0.864235 0.086 Uiso 1 1 calc R U . . .
H34B H 0.687892 0.002290 0.959231 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2701(12) 0.9023(8) 0.8970(6) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.351377 0.897095 0.900150 0.110 Uiso 1 1 calc R U . . .
H18B H 0.218936 0.894989 0.958040 0.110 Uiso 1 1 calc R U . . .
H18C H 0.246741 0.965567 0.867377 0.110 Uiso 1 1 calc R U . . .
B1 B 0.4194(9) 0.8704(6) 0.6984(6) 0.040(2) Uani 1 1 d . . . . .
H1A H 0.435386 0.920581 0.730888 0.048 Uiso 1 1 calc R U . . .
C30 C 0.9634(10) 0.5421(9) 0.6842(8) 0.066(3) Uani 1 1 d . . . . .
H30A H 0.951131 0.613353 0.675450 0.080 Uiso 1 1 calc R U . . .
H30B H 0.977815 0.522484 0.744424 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3854(11) 0.6644(8) 1.0130(8) 0.072(3) Uani 1 1 d . . . . .
H22A H 0.454606 0.663446 1.035012 0.107 Uiso 1 1 calc R U . . .
H22B H 0.319832 0.648767 1.063669 0.107 Uiso 1 1 calc R U . . .
H22C H 0.364619 0.728682 0.984057 0.107 Uiso 1 1 calc R U . . .
C40 C 0.0437(13) 0.2013(13) 0.8802(10) 0.107(6) Uani 1 1 d D . . . .
H40A H 0.047859 0.137481 0.859591 0.128 Uiso 1 1 calc R U . . .
H40B H 0.039529 0.191863 0.945394 0.128 Uiso 1 1 calc R U . . .
C46 C 0.0314(17) -0.1191(13) 0.6979(14) 0.138(6) Uani 1 1 d D U . . .
H46A H -0.009005 -0.095713 0.650470 0.208 Uiso 1 1 calc R U . . .
H46B H 0.001457 -0.177076 0.731541 0.208 Uiso 1 1 calc R U . . .
H46C H 0.115625 -0.134450 0.670720 0.208 Uiso 1 1 calc R U . . .
O2A O 0.5799(18) -0.0647(13) 0.9338(10) 0.093(6) Uani 0.5 1 d . . P . .
H2A H 0.553616 -0.065980 0.989908 0.140 Uiso 0.5 1 calc R U P . .
C43 C 0.019(3) 0.192(2) 0.601(2) 0.101(7) Uani 0.5 1 d D U P . .
C45 C 0.011(2) -0.0445(15) 0.7591(18) 0.171(7) Uani 1 1 d D U . . .
C44 C -0.046(2) 0.2312(19) 0.6908(18) 0.096(7) Uani 0.5 1 d D U P . .
H44A H -0.046359 0.300982 0.685045 0.144 Uiso 0.5 1 calc R U P . .
H44B H -0.006206 0.200650 0.737217 0.144 Uiso 0.5 1 calc R U P . .
H44C H -0.126345 0.217274 0.707796 0.144 Uiso 0.5 1 calc R U P . .
O2B O -0.0599(18) 0.2624(18) 0.8662(19) 0.136(8) Uani 0.5 1 d D U P . .
H2B H -0.072166 0.251312 0.818096 0.203 Uiso 0.5 1 calc R U P . .
N14 N 0.035(2) 0.147(2) 0.5421(19) 0.136(9) Uani 0.5 1 d D U P . .
N15 N -0.024(2) 0.0202(17) 0.800(2) 0.235(9) Uani 1 1 d D 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 N1 1.918(6) . ?
Co1 N2 1.904(6) 2_666 ?
Co1 N10 1.982(7) . ?
Co1 N13 1.966(7) . ?
Co1 N11 1.963(7) . ?
Co1 N12 1.963(7) . ?
Fe1 N4 2.014(6) . ?
Fe1 N8 2.041(6) . ?
Fe1 N6 2.020(6) . ?
Fe1 C1 1.880(7) . ?
Fe1 C2 1.881(7) . ?
Fe1 C3 1.921(9) . ?
Cl1 O3 1.426(8) . ?
Cl1 O4 1.388(8) . ?
Cl1 O6 1.429(9) . ?
Cl1 O5 1.416(8) . ?
N1 C1 1.169(9) . ?
N2 C2 1.171(9) . ?
N4 N5 1.387(8) . ?
N4 C5 1.347(11) . ?
N10 C24 1.356(11) . ?
N10 C19 1.325(11) . ?
N13 C37 1.337(11) . ?
N13 C42 1.351(12) . ?
N5 C7 1.354(12) . ?
N5 B1 1.521(12) . ?
N11 C25 1.356(10) . ?
N11 C29 1.335(11) . ?
N8 N9 1.385(9) . ?
N8 C15 1.339(10) . ?
N6 N7 1.386(9) . ?
N6 C10 1.347(10) . ?
N12 C36 1.370(11) . ?
N12 C31 1.341(11) . ?
N7 C12 1.364(10) . ?
N7 B1 1.547(11) . ?
N9 C17 1.340(11) . ?
N9 B1 1.526(12) . ?
N3 C3 1.144(11) . ?
C5 C4 1.484(12) . ?
C5 C6 1.397(12) . ?
C25 C24 1.467(13) . ?
C25 C26 1.372(12) . ?
C24 C23 1.384(11) . ?
C36 C37 1.450(13) . ?
C36 C35 1.407(12) . ?
C37 C38 1.404(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C15 C14 1.509(12) . ?
C15 C16 1.412(11) . ?
C10 C9 1.496(11) . ?
C10 C11 1.388(12) . ?
C7 C6 1.361(13) . ?
C7 C8 1.513(12) . ?
C29 H29 0.9500 . ?
C29 C28 1.388(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.376(12) . ?
C35 H35 0.9500 . ?
C35 C33 1.363(14) . ?
C42 H42 0.9500 . ?
C42 C41 1.378(13) . ?
C21 C23 1.396(14) . ?
C21 C20 1.384(14) . ?
C21 C22 1.500(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6 0.9500 . ?
C12 C11 1.351(12) . ?
C12 C13 1.500(12) . ?
O1 H1 0.8400 . ?
O1 C30 1.315(14) . ?
C33 C32 1.391(15) . ?
C33 C34 1.505(13) . ?
C23 H23 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.388(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(13) . ?
C11 H11 0.9500 . ?
C32 H32 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 C28 1.383(13) . ?
C27 C30 1.519(13) . ?
C17 C18 1.495(12) . ?
C28 H28 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.416(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C20 H20 0.9500 . ?
C39 C41 1.368(16) . ?
C39 C40 1.536(15) . ?
C41 H41 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O2A 1.33(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1 H1A 1.0000 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 O2B 1.436(17) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.463(15) . ?
O2A H2A 0.8400 . ?
C43 C44 1.524(17) . ?
C43 N14 1.141(17) . ?
C45 N15 1.135(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O2B H2B 0.8400 . ?

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 N10 86.7(2) . . ?
N1 Co1 N13 95.5(3) . . ?
N1 Co1 N11 89.8(3) . . ?
N1 Co1 N12 176.8(3) . . ?
N2 Co1 N1 90.6(2) 2_666 . ?
N2 Co1 N10 175.1(3) 2_666 . ?
N2 Co1 N13 90.8(3) 2_666 . ?
N2 Co1 N11 93.7(3) 2_666 . ?
N2 Co1 N12 91.2(3) 2_666 . ?
N13 Co1 N10 93.6(3) . . ?
N11 Co1 N10 82.2(3) . . ?
N11 Co1 N13 173.0(3) . . ?
N12 Co1 N10 91.7(2) . . ?
N12 Co1 N13 81.9(3) . . ?
N12 Co1 N11 92.6(3) . . ?
N4 Fe1 N8 90.3(3) . . ?
N4 Fe1 N6 86.1(3) . . ?
N6 Fe1 N8 88.4(2) . . ?
C1 Fe1 N4 89.7(3) . . ?
C1 Fe1 N8 89.2(3) . . ?
C1 Fe1 N6 175.1(3) . . ?
C1 Fe1 C2 89.8(3) . . ?
C1 Fe1 C3 91.5(3) . . ?
C2 Fe1 N4 93.6(3) . . ?
C2 Fe1 N8 175.9(3) . . ?
C2 Fe1 N6 93.0(3) . . ?
C2 Fe1 C3 85.7(3) . . ?
C3 Fe1 N4 178.7(3) . . ?
C3 Fe1 N8 90.3(3) . . ?
C3 Fe1 N6 92.7(3) . . ?
O3 Cl1 O6 109.1(5) . . ?
O4 Cl1 O3 110.1(6) . . ?
O4 Cl1 O6 110.6(6) . . ?
O4 Cl1 O5 110.0(6) . . ?
O5 Cl1 O3 108.4(6) . . ?
O5 Cl1 O6 108.6(6) . . ?
C1 N1 Co1 162.3(6) . . ?
C2 N2 Co1 168.0(6) . 2_666 ?
N5 N4 Fe1 118.3(5) . . ?
C5 N4 Fe1 135.8(5) . . ?
C5 N4 N5 105.8(6) . . ?
C24 N10 Co1 113.9(6) . . ?
C19 N10 Co1 127.4(6) . . ?
C19 N10 C24 118.0(7) . . ?
C37 N13 Co1 114.5(6) . . ?
C37 N13 C42 120.4(8) . . ?
C42 N13 Co1 125.0(6) . . ?
N4 N5 B1 117.8(6) . . ?
C7 N5 N4 109.8(7) . . ?
C7 N5 B1 131.6(7) . . ?
C25 N11 Co1 113.9(6) . . ?
C29 N11 Co1 126.0(6) . . ?
C29 N11 C25 119.7(7) . . ?
N9 N8 Fe1 118.7(5) . . ?
C15 N8 Fe1 135.5(5) . . ?
C15 N8 N9 105.4(6) . . ?
N7 N6 Fe1 117.5(5) . . ?
C10 N6 Fe1 136.2(5) . . ?
C10 N6 N7 106.0(6) . . ?
C36 N12 Co1 114.4(6) . . ?
C31 N12 Co1 127.4(6) . . ?
C31 N12 C36 118.1(7) . . ?
N6 N7 B1 119.0(6) . . ?
C12 N7 N6 109.6(6) . . ?
C12 N7 B1 131.3(7) . . ?
N1 C1 Fe1 176.6(6) . . ?
N8 N9 B1 117.5(6) . . ?
C17 N9 N8 110.5(7) . . ?
C17 N9 B1 131.9(7) . . ?
N2 C2 Fe1 172.5(6) . . ?
N4 C5 C4 122.8(7) . . ?
N4 C5 C6 109.7(8) . . ?
C6 C5 C4 127.5(8) . . ?
N11 C25 C24 115.1(7) . . ?
N11 C25 C26 120.0(9) . . ?
C26 C25 C24 124.8(8) . . ?
N10 C24 C25 113.3(7) . . ?
N10 C24 C23 122.0(9) . . ?
C23 C24 C25 124.6(8) . . ?
N12 C36 C37 113.6(7) . . ?
N12 C36 C35 121.1(9) . . ?
C35 C36 C37 125.3(8) . . ?
N13 C37 C36 115.3(7) . . ?
N13 C37 C38 121.0(9) . . ?
C38 C37 C36 123.7(9) . . ?
N12 C31 H31 118.8 . . ?
N12 C31 C32 122.4(9) . . ?
C32 C31 H31 118.8 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N8 C15 C14 124.2(7) . . ?
N8 C15 C16 110.6(7) . . ?
C16 C15 C14 125.1(8) . . ?
N6 C10 C9 122.8(7) . . ?
N6 C10 C11 109.1(7) . . ?
C11 C10 C9 128.1(7) . . ?
N5 C7 C6 107.9(7) . . ?
N5 C7 C8 122.0(9) . . ?
C6 C7 C8 130.0(9) . . ?
N11 C29 H29 119.3 . . ?
N11 C29 C28 121.4(9) . . ?
C28 C29 H29 119.3 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N10 C19 H19 118.5 . . ?
N10 C19 C20 122.9(9) . . ?
C20 C19 H19 118.5 . . ?
N3 C3 Fe1 176.0(7) . . ?
C36 C35 H35 120.0 . . ?
C33 C35 C36 120.0(9) . . ?
C33 C35 H35 120.0 . . ?
N13 C42 H42 119.8 . . ?
N13 C42 C41 120.4(9) . . ?
C41 C42 H42 119.8 . . ?
C23 C21 C22 120.5(10) . . ?
C20 C21 C23 117.1(8) . . ?
C20 C21 C22 122.4(10) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C6 H6 126.6 . . ?
C7 C6 C5 106.7(8) . . ?
C7 C6 H6 126.6 . . ?
N7 C12 C13 122.2(8) . . ?
C11 C12 N7 107.2(7) . . ?
C11 C12 C13 130.6(8) . . ?
C30 O1 H1 109.5 . . ?
C35 C33 C32 118.4(8) . . ?
C35 C33 C34 121.3(10) . . ?
C32 C33 C34 120.4(10) . . ?
C24 C23 C21 119.6(9) . . ?
C24 C23 H23 120.2 . . ?
C21 C23 H23 120.2 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(9) . . ?
C27 C26 H26 119.1 . . ?
C15 C16 H16 127.5 . . ?
C17 C16 C15 104.9(7) . . ?
C17 C16 H16 127.5 . . ?
C10 C11 H11 126.0 . . ?
C12 C11 C10 108.0(7) . . ?
C12 C11 H11 126.0 . . ?
C31 C32 C33 120.0(10) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C27 C30 117.8(9) . . ?
C28 C27 C26 116.6(8) . . ?
C28 C27 C30 125.6(10) . . ?
N9 C17 C16 108.6(7) . . ?
N9 C17 C18 122.2(9) . . ?
C16 C17 C18 129.3(8) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(9) . . ?
C27 C28 H28 119.8 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(10) . . ?
C39 C38 H38 120.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C20 C21 120.1(9) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C38 C39 C40 119.6(12) . . ?
C41 C39 C38 117.5(9) . . ?
C41 C39 C40 122.9(12) . . ?
C42 C41 H41 119.2 . . ?
C39 C41 C42 121.5(10) . . ?
C39 C41 H41 119.2 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.5 . . ?
O2A C34 C33 114.8(13) . . ?
O2A C34 H34A 108.6 . . ?
O2A C34 H34B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 B1 N7 107.9(6) . . ?
N5 B1 N9 109.3(7) . . ?
N5 B1 H1A 110.3 . . ?
N7 B1 H1A 110.3 . . ?
N9 B1 N7 108.6(7) . . ?
N9 B1 H1A 110.3 . . ?
O1 C30 C27 111.2(11) . . ?
O1 C30 H30A 109.4 . . ?
O1 C30 H30B 109.4 . . ?
C27 C30 H30A 109.4 . . ?
C27 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
O2B C40 C39 111.5(16) . . ?
O2B C40 H40A 109.3 . . ?
O2B C40 H40B 109.3 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C34 O2A H2A 109.5 . . ?
N14 C43 C44 157(3) . . ?
N15 C45 C46 166(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 O2B H2B 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 C24 C25 -14.0(8) . . . . ?
Co1 N10 C24 C23 168.8(6) . . . . ?
Co1 N10 C19 C20 -169.7(6) . . . . ?
Co1 N13 C37 C36 -5.8(9) . . . . ?
Co1 N13 C37 C38 172.5(6) . . . . ?
Co1 N13 C42 C41 -173.6(7) . . . . ?
Co1 N11 C25 C24 -5.4(8) . . . . ?
Co1 N11 C25 C26 172.7(6) . . . . ?
Co1 N11 C29 C28 -171.3(6) . . . . ?
Co1 N12 C36 C37 -3.7(8) . . . . ?
Co1 N12 C36 C35 174.8(6) . . . . ?
Co1 N12 C31 C32 -175.5(6) . . . . ?
Fe1 N4 N5 C7 175.4(5) . . . . ?
Fe1 N4 N5 B1 -13.5(8) . . . . ?
Fe1 N4 C5 C4 9.6(11) . . . . ?
Fe1 N4 C5 C6 -174.0(5) . . . . ?
Fe1 N8 N9 C17 172.4(6) . . . . ?
Fe1 N8 N9 B1 -4.5(9) . . . . ?
Fe1 N8 C15 C14 5.8(13) . . . . ?
Fe1 N8 C15 C16 -172.1(6) . . . . ?
Fe1 N6 N7 C12 174.1(5) . . . . ?
Fe1 N6 N7 B1 -5.0(9) . . . . ?
Fe1 N6 C10 C9 6.0(13) . . . . ?
Fe1 N6 C10 C11 -173.5(6) . . . . ?
N4 N5 C7 C6 0.3(9) . . . . ?
N4 N5 C7 C8 -177.5(7) . . . . ?
N4 N5 B1 N7 -50.3(9) . . . . ?
N4 N5 B1 N9 67.6(8) . . . . ?
N4 C5 C6 C7 -1.8(9) . . . . ?
N10 C24 C23 C21 0.5(12) . . . . ?
N10 C19 C20 C21 4.1(14) . . . . ?
N13 C37 C38 C39 0.5(12) . . . . ?
N13 C42 C41 C39 2.7(14) . . . . ?
N5 N4 C5 C4 -174.4(6) . . . . ?
N5 N4 C5 C6 2.0(8) . . . . ?
N5 C7 C6 C5 0.9(9) . . . . ?
N11 C25 C24 N10 12.9(10) . . . . ?
N11 C25 C24 C23 -170.0(7) . . . . ?
N11 C25 C26 C27 -1.4(13) . . . . ?
N11 C29 C28 C27 0.2(13) . . . . ?
N8 N9 C17 C16 2.3(10) . . . . ?
N8 N9 C17 C18 -178.7(9) . . . . ?
N8 N9 B1 N5 -56.0(9) . . . . ?
N8 N9 B1 N7 61.4(9) . . . . ?
N8 C15 C16 C17 0.5(10) . . . . ?
N6 N7 C12 C11 1.3(10) . . . . ?
N6 N7 C12 C13 180.0(8) . . . . ?
N6 N7 B1 N5 61.8(9) . . . . ?
N6 N7 B1 N9 -56.5(9) . . . . ?
N6 C10 C11 C12 1.3(10) . . . . ?
N12 C36 C37 N13 6.2(10) . . . . ?
N12 C36 C37 C38 -172.0(7) . . . . ?
N12 C36 C35 C33 1.6(12) . . . . ?
N12 C31 C32 C33 1.0(13) . . . . ?
N7 N6 C10 C9 179.1(8) . . . . ?
N7 N6 C10 C11 -0.5(9) . . . . ?
N7 C12 C11 C10 -1.6(10) . . . . ?
N9 N8 C15 C14 178.7(8) . . . . ?
N9 N8 C15 C16 0.9(9) . . . . ?
C5 N4 N5 C7 -1.4(8) . . . . ?
C5 N4 N5 B1 169.6(6) . . . . ?
C25 N11 C29 C28 1.1(12) . . . . ?
C25 C24 C23 C21 -176.3(8) . . . . ?
C25 C26 C27 C28 2.6(13) . . . . ?
C25 C26 C27 C30 -177.8(8) . . . . ?
C24 N10 C19 C20 -0.2(12) . . . . ?
C24 C25 C26 C27 176.6(8) . . . . ?
C36 N12 C31 C32 -0.3(11) . . . . ?
C36 C37 C38 C39 178.6(8) . . . . ?
C36 C35 C33 C32 -0.8(13) . . . . ?
C36 C35 C33 C34 179.3(8) . . . . ?
C37 N13 C42 C41 3.0(12) . . . . ?
C37 C36 C35 C33 179.9(8) . . . . ?
C37 C38 C39 C41 4.9(14) . . . . ?
C37 C38 C39 C40 -175.0(10) . . . . ?
C31 N12 C36 C37 -179.5(7) . . . . ?
C31 N12 C36 C35 -1.0(11) . . . . ?
C4 C5 C6 C7 174.3(7) . . . . ?
C15 N8 N9 C17 -1.9(9) . . . . ?
C15 N8 N9 B1 -178.9(7) . . . . ?
C15 C16 C17 N9 -1.6(11) . . . . ?
C15 C16 C17 C18 179.4(10) . . . . ?
C10 N6 N7 C12 -0.5(9) . . . . ?
C10 N6 N7 B1 -179.5(7) . . . . ?
C7 N5 B1 N7 118.4(9) . . . . ?
C7 N5 B1 N9 -123.7(9) . . . . ?
C29 N11 C25 C24 -178.7(7) . . . . ?
C29 N11 C25 C26 -0.5(12) . . . . ?
C14 C15 C16 C17 -177.4(9) . . . . ?
C19 N10 C24 C25 175.0(7) . . . . ?
C19 N10 C24 C23 -2.1(11) . . . . ?
C35 C36 C37 N13 -172.2(7) . . . . ?
C35 C36 C37 C38 9.6(13) . . . . ?
C35 C33 C32 C31 -0.4(13) . . . . ?
C35 C33 C34 O2A 4.3(16) . . . . ?
C42 N13 C37 C36 177.2(7) . . . . ?
C42 N13 C37 C38 -4.5(12) . . . . ?
C9 C10 C11 C12 -178.2(9) . . . . ?
C12 N7 B1 N5 -117.0(9) . . . . ?
C12 N7 B1 N9 124.7(9) . . . . ?
C23 C21 C20 C19 -5.5(13) . . . . ?
C26 C25 C24 N10 -165.2(8) . . . . ?
C26 C25 C24 C23 11.9(13) . . . . ?
C26 C27 C28 C29 -2.0(12) . . . . ?
C26 C27 C30 O1 176.3(9) . . . . ?
C32 C33 C34 O2A -175.7(11) . . . . ?
C13 C12 C11 C10 179.9(9) . . . . ?
C17 N9 B1 N5 127.8(9) . . . . ?
C17 N9 B1 N7 -114.7(10) . . . . ?
C28 C27 C30 O1 -4.1(14) . . . . ?
C38 C39 C41 C42 -6.5(15) . . . . ?
C38 C39 C40 O2B 172.7(15) . . . . ?
C8 C7 C6 C5 178.5(8) . . . . ?
C20 C21 C23 C24 3.3(12) . . . . ?
C41 C39 C40 O2B -7(2) . . . . ?
C34 C33 C32 C31 179.5(8) . . . . ?
B1 N5 C7 C6 -169.1(8) . . . . ?
B1 N5 C7 C8 13.1(13) . . . . ?
B1 N7 C12 C11 -179.8(8) . . . . ?
B1 N7 C12 C13 -1.1(14) . . . . ?
B1 N9 C17 C16 178.6(9) . . . . ?
B1 N9 C17 C18 -2.4(16) . . . . ?
C30 C27 C28 C29 178.4(9) . . . . ?
C22 C21 C23 C24 -179.3(8) . . . . ?
C22 C21 C20 C19 177.1(9) . . . . ?
C40 C39 C41 C42 173.4(10) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_100k1               
;
PROBLEM: D-H Bond Without Acceptor  O2B      --H2B      .     Please Check 
RESPONSE: H2B is located from electron density map and DFIX
command is used to fix its coordinate. It is not appropriate to locate the exact
position of hydrogens in presence of heavy metal atom. So H2B atom is likely
to be wrongly oriented and missing an appropriate acceptor atom.
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2125436'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H92 B2 Co2 Fe2 N26 O8, 2(Cl O4), 4(C O)'
_chemical_formula_sum            'C88 H92 B2 Cl2 Co2 Fe2 N26 O20'
_chemical_formula_weight         2155.95
_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                   11.8997(8)
_cell_length_b                   14.1917(11)
_cell_length_c                   15.8456(12)
_cell_angle_alpha                85.221(3)
_cell_angle_beta                 74.071(3)
_cell_angle_gamma                79.083(2)
_cell_volume                     2525.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7587
_cell_measurement_temperature    109.99
_cell_measurement_theta_max      26.396
_cell_measurement_theta_min      2.517
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1388 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.7769.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20311
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      109.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5796
_reflns_number_total             8847
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.880
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         8847
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0911
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1600P)²+8.1943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C43-O9
 1.5 with sigma of 0.02
 H2_$1-H3_$2
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10 \\sim C44 \\sim C43 \\sim O9: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: H40a(0.5) H40b(0.5) H40c(0.5) H40d(0.5) O4B(0.5) H4Ba(0.5)
 O4A(0.5) H4Aa(0.5) O8B(0.5) O8A(0.5)
5.a Ternary CH refined with riding coordinates:
 B1(H1a)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C28(H28a,H28b), C40(H40a,H40b), C40(H40c,H40d), C34(H34a,H34b)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C42(H42), C19(H19), C20(H20), C30(H30), C31(H31),
 C29(H29), C38(H38), C41(H41), C32(H32), C6(H6), C35(H35), C16(H16), C11(H11)
5.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C9(H9a,H9b,H9c), C8(H8a,H8b,H8c), C14(H14a,H14b,H14c),
 C18(H18a,H18b,H18c), C13(H13a,H13b,H13c)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4B(H4Ba), O4A(H4Aa)
;
_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 0.50377(8) 0.10363(7) 0.29231(6) 0.0292(3) Uani 1 1 d . . . . .
Fe1 Fe 0.37532(8) 0.21875(7) 0.59312(6) 0.0303(3) Uani 1 1 d . . . . .
Cl00 Cl 0.2166(3) 0.76704(18) 0.06596(16) 0.0678(7) Uani 1 1 d . . . . .
O1 O -0.0523(4) -0.0226(4) 0.3795(4) 0.0461(13) Uani 1 1 d . . . . .
H1 H -0.0904 -0.0661 0.4037 0.069 Uiso 1 1 calc R U . . .
N13 N 0.4455(5) 0.2222(4) 0.2358(4) 0.0331(13) Uani 1 1 d . . . . .
O2 O 0.7061(5) -0.1279(4) -0.1052(3) 0.0426(12) Uani 1 1 d . . . . .
H2 H 0.7758 -0.1544 -0.1063 0.064 Uiso 1 1 calc R U . . .
N1 N 0.4561(5) 0.1647(4) 0.4008(4) 0.0286(12) Uani 1 1 d . . . . .
N10 N 0.3588(5) 0.0533(4) 0.3114(4) 0.0301(13) Uani 1 1 d . . . . .
N4 N 0.5374(5) 0.2359(4) 0.5999(4) 0.0325(13) Uani 1 1 d . . . . .
N2 N 0.4312(5) 0.0104(4) 0.6546(4) 0.0304(13) Uani 1 1 d . . . . .
N9 N 0.3807(5) 0.4205(4) 0.6163(4) 0.0342(13) Uani 1 1 d . . . . .
N6 N 0.3054(5) 0.2504(4) 0.7225(4) 0.0355(14) Uani 1 1 d . . . . .
N11 N 0.5473(5) 0.0346(4) 0.1832(4) 0.0315(13) Uani 1 1 d . . . . .
N12 N 0.6493(5) 0.1553(4) 0.2593(4) 0.0338(14) Uani 1 1 d . . . . .
N5 N 0.5455(5) 0.3045(4) 0.6534(4) 0.0334(13) Uani 1 1 d . . . . .
N8 N 0.3482(5) 0.3614(4) 0.5664(4) 0.0366(14) Uani 1 1 d . . . . .
N7 N 0.3418(6) 0.3231(4) 0.7552(4) 0.0400(15) Uani 1 1 d . . . . .
N3 N 0.1369(6) 0.1902(5) 0.5685(4) 0.0449(16) Uani 1 1 d . . . . .
C37 C 0.5272(6) 0.2774(5) 0.1979(4) 0.0323(16) Uani 1 1 d . . . . .
C24 C 0.3606(6) -0.0093(5) 0.2498(4) 0.0283(14) Uani 1 1 d . . . . .
C5 C 0.6496(6) 0.1926(5) 0.5643(4) 0.0314(15) Uani 1 1 d . . . . .
C27 C 0.5982(6) -0.0906(5) 0.0454(4) 0.0309(15) Uani 1 1 d . . . . .
C25 C 0.4700(6) -0.0246(5) 0.1807(4) 0.0276(14) Uani 1 1 d . . . . .
C1 C 0.4310(5) 0.1876(5) 0.4741(5) 0.0282(15) Uani 1 1 d . . . . .
C2 C 0.4098(6) 0.0890(5) 0.6277(4) 0.0304(15) Uani 1 1 d . . . . .
C23 C 0.2606(6) -0.0476(5) 0.2520(4) 0.0293(15) Uani 1 1 d . . . . .
H23 H 0.2638 -0.0917 0.2092 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4954(6) -0.0875(5) 0.1127(4) 0.0302(15) Uani 1 1 d . . . . .
H26 H 0.4414 -0.1288 0.1125 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6802(6) 0.1168(5) 0.4983(5) 0.0374(17) Uani 1 1 d . . . . .
H4A H 0.6317 0.0669 0.5203 0.056 Uiso 1 1 calc R U . . .
H4B H 0.7644 0.0884 0.4878 0.056 Uiso 1 1 calc R U . . .
H4C H 0.6648 0.1453 0.4432 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1566(6) -0.0215(5) 0.3165(5) 0.0316(15) Uani 1 1 d . . . . .
C42 C 0.3322(6) 0.2551(6) 0.2333(5) 0.0379(17) Uani 1 1 d . . . . .
H42 H 0.2730 0.2176 0.2604 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6475(6) 0.2362(5) 0.2068(5) 0.0344(16) Uani 1 1 d . . . . .
C10 C 0.2253(7) 0.2170(5) 0.7902(5) 0.0388(17) Uani 1 1 d . . . . .
C19 C 0.2592(6) 0.0746(5) 0.3756(5) 0.0341(16) Uani 1 1 d . . . . .
H19 H 0.2586 0.1153 0.4205 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1560(6) 0.0393(5) 0.3795(5) 0.0343(16) Uani 1 1 d . . . . .
H20 H 0.0862 0.0572 0.4253 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6462(6) 0.0323(6) 0.1166(5) 0.0372(17) Uani 1 1 d . . . . .
H30 H 0.7001 0.0735 0.1178 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2258(6) 0.2042(5) 0.5813(5) 0.0357(16) Uani 1 1 d . . . . .
C22 C 0.0481(6) -0.0621(5) 0.3147(5) 0.0349(16) Uani 1 1 d . . . . .
H22A H 0.0326 -0.0484 0.2563 0.042 Uiso 1 1 calc R U . . .
H22B H 0.0638 -0.1327 0.3243 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7535(6) 0.1133(6) 0.2748(5) 0.0381(17) Uani 1 1 d . . . . .
H31 H 0.7568 0.0583 0.3132 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6725(6) -0.0266(5) 0.0472(5) 0.0374(17) Uani 1 1 d . . . . .
H29 H 0.7417 -0.0238 0.0003 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1576(7) 0.1407(6) 0.7832(5) 0.0418(18) Uani 1 1 d . . . . .
H9A H 0.0896 0.1694 0.7606 0.063 Uiso 1 1 calc R U . . .
H9B H 0.1294 0.1108 0.8413 0.063 Uiso 1 1 calc R U . . .
H9C H 0.2095 0.0919 0.7431 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3627(7) 0.5124(5) 0.5857(5) 0.0425(18) Uani 1 1 d . . . . .
C38 C 0.4993(7) 0.3645(6) 0.1561(5) 0.0435(19) Uani 1 1 d . . . . .
H38 H 0.5598 0.4011 0.1296 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6596(7) 0.3040(5) 0.6517(5) 0.0383(17) Uani 1 1 d . . . . .
C28 C 0.6270(7) -0.1595(6) -0.0292(5) 0.0402(18) Uani 1 1 d . . . . .
H28A H 0.6627 -0.2236 -0.0100 0.048 Uiso 1 1 calc R U . . .
H28B H 0.5527 -0.1657 -0.0432 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3829(7) 0.3991(6) 0.1524(5) 0.0406(18) Uani 1 1 d . . . . .
C15 C 0.3077(7) 0.4197(6) 0.5050(5) 0.0439(19) Uani 1 1 d . . . . .
C41 C 0.3006(7) 0.3414(6) 0.1927(5) 0.0420(18) Uani 1 1 d . . . . .
H41 H 0.2200 0.3621 0.1922 0.050 Uiso 1 1 calc R U . . .
C32 C 0.8564(7) 0.1504(6) 0.2349(5) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.9288 0.1205 0.2474 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7281(6) 0.2337(5) 0.5949(5) 0.0392(18) Uani 1 1 d . . . . .
H6 H 0.8121 0.2168 0.5796 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7487(6) 0.2735(6) 0.1654(5) 0.0427(18) Uani 1 1 d . . . . .
H35 H 0.7446 0.3296 0.1285 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3154(7) 0.5143(6) 0.5152(5) 0.0454(19) Uani 1 1 d . . . . .
H16 H 0.2927 0.5690 0.4808 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2110(8) 0.2681(6) 0.8655(5) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.1594 0.2589 0.9220 0.057 Uiso 1 1 calc R U . . .
C33 C 0.8561(7) 0.2277(6) 0.1788(6) 0.047(2) Uani 1 1 d . . . . .
C40 C 0.3505(9) 0.4928(7) 0.1066(6) 0.058(2) Uani 1 1 d . . . . .
H40A H 0.3276 0.4785 0.0542 0.069 Uiso 0.5 1 calc R U P A 1
H40B H 0.2790 0.5292 0.1463 0.069 Uiso 0.5 1 calc R U P A 1
H40C H 0.3750 0.5454 0.1309 0.069 Uiso 0.5 1 calc R U P B 2
H40D H 0.3901 0.4897 0.0429 0.069 Uiso 0.5 1 calc R U P B 2
O3 O 1.0661(6) 0.2302(8) 0.1576(7) 0.117(3) Uani 1 1 d . . . . .
H3 H 1.0533 0.1827 0.1918 0.175 Uiso 1 1 calc R U . . .
O6 O 0.1784(7) 0.7851(7) 0.1522(5) 0.100(3) Uani 1 1 d . . . . .
C8 C 0.6964(9) 0.3709(6) 0.7033(6) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.6827 0.4364 0.6787 0.083 Uiso 1 1 calc R U . . .
H8B H 0.7808 0.3512 0.7003 0.083 Uiso 1 1 calc R U . . .
H8C H 0.6497 0.3689 0.7647 0.083 Uiso 1 1 calc R U . . .
O5 O 0.1803(11) 0.6872(6) 0.0441(6) 0.121(4) Uani 1 1 d . . . . .
C14 C 0.2648(9) 0.3829(6) 0.4353(6) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.3330 0.3535 0.3894 0.079 Uiso 1 1 calc R U . . .
H14B H 0.2184 0.4363 0.4095 0.079 Uiso 1 1 calc R U . . .
H14C H 0.2149 0.3348 0.4615 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3883(8) 0.5950(6) 0.6253(6) 0.051(2) Uani 1 1 d . . . . .
H18A H 0.3289 0.6095 0.6814 0.076 Uiso 1 1 calc R U . . .
H18B H 0.3853 0.6514 0.5853 0.076 Uiso 1 1 calc R U . . .
H18C H 0.4675 0.5785 0.6354 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2864(9) 0.3344(6) 0.8418(5) 0.054(2) Uani 1 1 d . . . . .
B1 B 0.4327(8) 0.3767(6) 0.6923(6) 0.041(2) Uani 1 1 d . . . . .
H1A H 0.4514 0.4279 0.7234 0.049 Uiso 1 1 calc R U . . .
O4B O 0.4358(9) 0.5545(9) 0.0789(7) 0.052(3) Uani 0.5 1 d . . P C 1
H4BA H 0.4088 0.6023 0.0509 0.078 Uiso 0.5 1 calc R U P C 1
O7 O 0.1631(10) 0.8518(8) 0.0185(8) 0.145(4) Uani 1 1 d . . . . .
C13 C 0.3085(13) 0.4073(8) 0.8942(6) 0.087(4) Uani 1 1 d . . . . .
H13A H 0.3928 0.3959 0.8930 0.131 Uiso 1 1 calc R U . . .
H13B H 0.2605 0.4026 0.9550 0.131 Uiso 1 1 calc R U . . .
H13C H 0.2869 0.4715 0.8693 0.131 Uiso 1 1 calc R U . . .
C34 C 0.9690(8) 0.2642(8) 0.1267(8) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.9872 0.2458 0.0649 0.089 Uiso 1 1 calc R U . . .
H34B H 0.9537 0.3352 0.1275 0.089 Uiso 1 1 calc R U . . .
C43 C 1.0334(11) 0.3052(12) 0.3160(9) 0.111(5) Uani 1 1 d D U . . .
O9 O 0.9675(14) 0.2817(13) 0.3977(10) 0.200(6) Uani 1 1 d D U . . .
O4A O 0.2370(12) 0.5070(10) 0.1200(11) 0.077(4) Uani 0.5 1 d . . P C 2
H4AA H 0.2114 0.5662 0.1165 0.116 Uiso 0.5 1 calc R U P C 2
C44 C 0.976(2) 0.577(3) 0.299(2) 0.258(12) Uani 1 1 d . U . . .
O10 O 0.970(2) 0.484(2) 0.2517(18) 0.330(11) Uani 1 1 d . U . . .
O8B O 0.332(3) 0.789(2) 0.004(2) 0.166(10) Uiso 0.5 1 d . . P D 1
O8A O 0.3209(11) 0.7458(8) 0.0406(8) 0.041(2) Uiso 0.5 1 d . . P 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 N13 1.939(6) . ?
Co1 N1 1.885(6) . ?
Co1 N10 1.929(5) . ?
Co1 N2 1.892(6) 2_656 ?
Co1 N11 1.954(6) . ?
Co1 N12 1.931(6) . ?
Fe1 N4 2.021(6) . ?
Fe1 N6 2.042(6) . ?
Fe1 N8 2.017(6) . ?
Fe1 C1 1.879(7) . ?
Fe1 C2 1.878(8) . ?
Fe1 C3 1.891(7) . ?
Cl00 O6 1.346(8) . ?
Cl00 O5 1.387(7) . ?
Cl00 O7 1.497(11) . ?
Cl00 O8B 1.52(3) . ?
Cl00 O8A 1.182(11) . ?
O1 H1 0.8400 . ?
O1 C22 1.401(9) . ?
N13 C37 1.344(9) . ?
N13 C42 1.351(9) . ?
O2 H2 0.8400 . ?
O2 C28 1.409(9) . ?
N1 C1 1.175(9) . ?
N10 C24 1.367(8) . ?
N10 C19 1.336(9) . ?
N4 N5 1.377(7) . ?
N4 C5 1.346(9) . ?
N2 Co1 1.892(6) 2_656 ?
N2 C2 1.168(9) . ?
N9 N8 1.371(7) . ?
N9 C17 1.352(9) . ?
N9 B1 1.536(11) . ?
N6 N7 1.379(8) . ?
N6 C10 1.345(9) . ?
N11 C25 1.367(8) . ?
N11 C30 1.345(9) . ?
N12 C36 1.361(9) . ?
N12 C31 1.348(9) . ?
N5 C7 1.349(9) . ?
N5 B1 1.537(11) . ?
N8 C15 1.354(10) . ?
N7 C12 1.358(10) . ?
N7 B1 1.528(10) . ?
N3 C3 1.184(9) . ?
C37 C36 1.480(10) . ?
C37 C38 1.381(11) . ?
C24 C25 1.446(9) . ?
C24 C23 1.390(9) . ?
C5 C4 1.488(10) . ?
C5 C6 1.396(10) . ?
C27 C26 1.381(10) . ?
C27 C29 1.389(9) . ?
C27 C28 1.521(9) . ?
C25 C26 1.388(9) . ?
C23 H23 0.9500 . ?
C23 C21 1.381(10) . ?
C26 H26 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C21 C20 1.371(10) . ?
C21 C22 1.518(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.373(11) . ?
C36 C35 1.383(10) . ?
C10 C9 1.495(10) . ?
C10 C11 1.401(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(9) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.368(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.392(10) . ?
C29 H29 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 C16 1.379(11) . ?
C17 C18 1.492(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(11) . ?
C7 C6 1.381(11) . ?
C7 C8 1.499(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C39 C41 1.382(11) . ?
C39 C40 1.498(12) . ?
C15 C16 1.389(11) . ?
C15 C14 1.505(10) . ?
C41 H41 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.354(12) . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C35 C33 1.383(11) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.381(11) . ?
C33 C34 1.528(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 O4B 1.420(14) . ?
C40 O4A 1.287(15) . ?
O3 H3 0.8400 . ?
O3 C34 1.366(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 C13 1.482(11) . ?
B1 H1A 1.0000 . ?
O4B H4BA 0.8400 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C43 O9 1.369(14) . ?
O4A H4AA 0.8400 . ?
C44 O10 1.60(3) . ?
O8B O8A 0.81(3) . ?

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
N13 Co1 N11 92.0(2) . . ?
N1 Co1 N13 89.9(2) . . ?
N1 Co1 N10 94.2(2) . . ?
N1 Co1 N2 90.5(2) . 2_656 ?
N1 Co1 N11 176.6(2) . . ?
N1 Co1 N12 91.2(2) . . ?
N10 Co1 N13 94.2(2) . . ?
N10 Co1 N11 82.8(2) . . ?
N10 Co1 N12 173.5(2) . . ?
N2 Co1 N13 177.0(2) 2_656 . ?
N2 Co1 N10 88.8(2) 2_656 . ?
N2 Co1 N11 87.7(2) 2_656 . ?
N2 Co1 N12 94.7(2) 2_656 . ?
N12 Co1 N13 82.3(2) . . ?
N12 Co1 N11 91.9(2) . . ?
N4 Fe1 N6 90.6(2) . . ?
N8 Fe1 N4 85.4(2) . . ?
N8 Fe1 N6 87.1(2) . . ?
C1 Fe1 N4 92.8(2) . . ?
C1 Fe1 N6 176.6(2) . . ?
C1 Fe1 N8 93.7(3) . . ?
C1 Fe1 C3 84.9(3) . . ?
C2 Fe1 N4 89.3(3) . . ?
C2 Fe1 N6 88.6(3) . . ?
C2 Fe1 N8 173.2(2) . . ?
C2 Fe1 C1 90.9(3) . . ?
C2 Fe1 C3 91.9(3) . . ?
C3 Fe1 N4 177.4(3) . . ?
C3 Fe1 N6 91.7(3) . . ?
C3 Fe1 N8 93.5(3) . . ?
O6 Cl00 O5 113.6(6) . . ?
O6 Cl00 O7 107.0(7) . . ?
O6 Cl00 O8B 125.6(12) . . ?
O5 Cl00 O7 106.9(6) . . ?
O5 Cl00 O8B 114.1(12) . . ?
O7 Cl00 O8B 82.7(12) . . ?
O8A Cl00 O6 113.4(7) . . ?
O8A Cl00 O5 101.3(8) . . ?
O8A Cl00 O7 114.7(7) . . ?
O8A Cl00 O8B 32.0(11) . . ?
C22 O1 H1 109.5 . . ?
C37 N13 Co1 115.5(5) . . ?
C37 N13 C42 117.9(6) . . ?
C42 N13 Co1 126.6(5) . . ?
C28 O2 H2 109.5 . . ?
C1 N1 Co1 168.8(5) . . ?
C24 N10 Co1 114.4(4) . . ?
C19 N10 Co1 127.4(5) . . ?
C19 N10 C24 118.2(6) . . ?
N5 N4 Fe1 119.1(4) . . ?
C5 N4 Fe1 135.1(5) . . ?
C5 N4 N5 105.8(5) . . ?
C2 N2 Co1 164.8(5) . 2_656 ?
N8 N9 B1 119.3(6) . . ?
C17 N9 N8 110.3(6) . . ?
C17 N9 B1 130.4(6) . . ?
N7 N6 Fe1 118.9(4) . . ?
C10 N6 Fe1 135.3(5) . . ?
C10 N6 N7 105.8(6) . . ?
C25 N11 Co1 113.3(4) . . ?
C30 N11 Co1 128.2(4) . . ?
C30 N11 C25 118.2(6) . . ?
C36 N12 Co1 115.2(4) . . ?
C31 N12 Co1 126.3(5) . . ?
C31 N12 C36 118.0(6) . . ?
N4 N5 B1 117.9(5) . . ?
C7 N5 N4 110.9(6) . . ?
C7 N5 B1 130.4(6) . . ?
N9 N8 Fe1 118.6(4) . . ?
C15 N8 Fe1 135.7(5) . . ?
C15 N8 N9 105.6(6) . . ?
N6 N7 B1 118.1(6) . . ?
C12 N7 N6 110.9(6) . . ?
C12 N7 B1 130.9(6) . . ?
N13 C37 C36 113.5(6) . . ?
N13 C37 C38 122.4(7) . . ?
C38 C37 C36 124.1(6) . . ?
N10 C24 C25 114.3(6) . . ?
N10 C24 C23 121.1(6) . . ?
C23 C24 C25 124.4(6) . . ?
N4 C5 C4 122.9(6) . . ?
N4 C5 C6 109.7(6) . . ?
C6 C5 C4 127.3(7) . . ?
C26 C27 C29 117.4(6) . . ?
C26 C27 C28 121.2(6) . . ?
C29 C27 C28 121.3(6) . . ?
N11 C25 C24 113.9(6) . . ?
N11 C25 C26 120.7(6) . . ?
C26 C25 C24 125.2(6) . . ?
N1 C1 Fe1 173.7(5) . . ?
N2 C2 Fe1 175.5(6) . . ?
C24 C23 H23 120.0 . . ?
C21 C23 C24 120.0(6) . . ?
C21 C23 H23 120.0 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C23 C21 C22 118.5(6) . . ?
C20 C21 C23 118.7(6) . . ?
C20 C21 C22 122.9(6) . . ?
N13 C42 H42 119.2 . . ?
N13 C42 C41 121.6(7) . . ?
C41 C42 H42 119.2 . . ?
N12 C36 C37 112.8(6) . . ?
N12 C36 C35 122.7(7) . . ?
C35 C36 C37 124.5(7) . . ?
N6 C10 C9 124.1(7) . . ?
N6 C10 C11 109.9(7) . . ?
C11 C10 C9 125.9(7) . . ?
N10 C19 H19 118.7 . . ?
N10 C19 C20 122.6(6) . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N11 C30 H30 118.6 . . ?
N11 C30 C29 122.8(6) . . ?
C29 C30 H30 118.6 . . ?
N3 C3 Fe1 174.7(6) . . ?
O1 C22 C21 111.5(6) . . ?
O1 C22 H22A 109.3 . . ?
O1 C22 H22B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
N12 C31 H31 119.9 . . ?
N12 C31 C32 120.2(7) . . ?
C32 C31 H31 119.9 . . ?
C27 C29 H29 120.0 . . ?
C30 C29 C27 120.0(7) . . ?
C30 C29 H29 120.0 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N9 C17 C16 108.0(7) . . ?
N9 C17 C18 124.1(7) . . ?
C16 C17 C18 127.8(7) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(7) . . ?
C39 C38 H38 119.8 . . ?
N5 C7 C6 106.9(6) . . ?
N5 C7 C8 123.2(7) . . ?
C6 C7 C8 129.8(7) . . ?
O2 C28 C27 111.9(6) . . ?
O2 C28 H28A 109.2 . . ?
O2 C28 H28B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C38 C39 C40 121.4(7) . . ?
C41 C39 C38 116.1(7) . . ?
C41 C39 C40 122.5(8) . . ?
N8 C15 C16 110.5(7) . . ?
N8 C15 C14 122.9(7) . . ?
C16 C15 C14 126.6(8) . . ?
C42 C41 C39 121.7(7) . . ?
C42 C41 H41 119.2 . . ?
C39 C41 H41 119.2 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(7) . . ?
C33 C32 H32 119.1 . . ?
C5 C6 H6 126.7 . . ?
C7 C6 C5 106.5(6) . . ?
C7 C6 H6 126.7 . . ?
C36 C35 H35 120.6 . . ?
C36 C35 C33 118.8(8) . . ?
C33 C35 H35 120.6 . . ?
C17 C16 C15 105.6(7) . . ?
C17 C16 H16 127.2 . . ?
C15 C16 H16 127.2 . . ?
C10 C11 H11 126.7 . . ?
C12 C11 C10 106.7(7) . . ?
C12 C11 H11 126.7 . . ?
C32 C33 C35 118.2(7) . . ?
C32 C33 C34 123.3(8) . . ?
C35 C33 C34 118.5(8) . . ?
C39 C40 H40A 107.6 . . ?
C39 C40 H40B 107.6 . . ?
C39 C40 H40C 110.5 . . ?
C39 C40 H40D 110.5 . . ?
H40A C40 H40B 107.0 . . ?
H40C C40 H40D 108.7 . . ?
O4B C40 C39 118.9(8) . . ?
O4B C40 H40A 107.6 . . ?
O4B C40 H40B 107.6 . . ?
O4A C40 C39 106.2(9) . . ?
O4A C40 H40C 110.5 . . ?
O4A C40 H40D 110.5 . . ?
C34 O3 H3 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C12 C11 106.7(6) . . ?
N7 C12 C13 122.8(8) . . ?
C11 C12 C13 130.5(8) . . ?
N9 B1 N5 107.6(6) . . ?
N9 B1 H1A 110.7 . . ?
N5 B1 H1A 110.7 . . ?
N7 B1 N9 108.0(6) . . ?
N7 B1 N5 109.0(6) . . ?
N7 B1 H1A 110.7 . . ?
C40 O4B H4BA 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
O3 C34 C33 114.4(9) . . ?
O3 C34 H34A 108.7 . . ?
O3 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C40 O4A H4AA 109.5 . . ?
O8A O8B Cl00 50(2) . . ?
O8B O8A Cl00 98(3) . . ?

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 N13 C37 C36 0.0(7) . . . . ?
Co1 N13 C37 C38 -179.1(5) . . . . ?
Co1 N13 C42 C41 178.7(5) . . . . ?
Co1 N10 C24 C25 -1.3(7) . . . . ?
Co1 N10 C24 C23 -176.5(5) . . . . ?
Co1 N10 C19 C20 175.0(5) . . . . ?
Co1 N11 C25 C24 12.2(7) . . . . ?
Co1 N11 C25 C26 -172.1(5) . . . . ?
Co1 N11 C30 C29 173.1(6) . . . . ?
Co1 N12 C36 C37 9.7(7) . . . . ?
Co1 N12 C36 C35 -169.1(6) . . . . ?
Co1 N12 C31 C32 169.2(5) . . . . ?
Fe1 N4 N5 C7 178.2(4) . . . . ?
Fe1 N4 N5 B1 -10.9(7) . . . . ?
Fe1 N4 C5 C4 5.2(10) . . . . ?
Fe1 N4 C5 C6 -178.3(5) . . . . ?
Fe1 N6 N7 C12 179.9(6) . . . . ?
Fe1 N6 N7 B1 0.3(9) . . . . ?
Fe1 N6 C10 C9 -2.6(12) . . . . ?
Fe1 N6 C10 C11 -179.3(6) . . . . ?
Fe1 N8 C15 C16 -176.0(6) . . . . ?
Fe1 N8 C15 C14 2.3(13) . . . . ?
N13 Co1 N1 C1 171(3) . . . . ?
N13 C37 C36 N12 -6.3(8) . . . . ?
N13 C37 C36 C35 172.5(7) . . . . ?
N13 C37 C38 C39 0.5(10) . . . . ?
N13 C42 C41 C39 -0.1(11) . . . . ?
N10 Co1 N1 C1 77(3) . . . . ?
N10 C24 C25 N11 -7.3(8) . . . . ?
N10 C24 C25 C26 177.3(6) . . . . ?
N10 C24 C23 C21 0.9(10) . . . . ?
N10 C19 C20 C21 1.6(11) . . . . ?
N4 N5 C7 C6 0.6(8) . . . . ?
N4 N5 C7 C8 179.8(6) . . . . ?
N4 N5 B1 N9 -51.5(8) . . . . ?
N4 N5 B1 N7 65.4(8) . . . . ?
N4 C5 C6 C7 0.6(8) . . . . ?
N2 Co1 N1 C1 -12(3) 2_656 . . . ?
N9 N8 C15 C16 0.5(9) . . . . ?
N9 N8 C15 C14 178.9(7) . . . . ?
N9 C17 C16 C15 -0.7(9) . . . . ?
N6 N7 C12 C11 -0.8(10) . . . . ?
N6 N7 C12 C13 179.9(9) . . . . ?
N6 N7 B1 N9 58.1(9) . . . . ?
N6 N7 B1 N5 -58.6(8) . . . . ?
N6 C10 C11 C12 -0.4(10) . . . . ?
N11 C25 C26 C27 -1.0(10) . . . . ?
N11 C30 C29 C27 -2.8(12) . . . . ?
N12 Co1 N1 C1 -107(3) . . . . ?
N12 C36 C35 C33 -0.9(11) . . . . ?
N12 C31 C32 C33 -1.1(11) . . . . ?
N5 N4 C5 C4 -176.7(6) . . . . ?
N5 N4 C5 C6 -0.2(7) . . . . ?
N5 C7 C6 C5 -0.7(8) . . . . ?
N8 N9 C17 C16 1.1(8) . . . . ?
N8 N9 C17 C18 179.7(7) . . . . ?
N8 N9 B1 N5 59.6(8) . . . . ?
N8 N9 B1 N7 -58.0(8) . . . . ?
N8 C15 C16 C17 0.1(9) . . . . ?
N7 N6 C10 C9 176.6(7) . . . . ?
N7 N6 C10 C11 -0.1(8) . . . . ?
C37 N13 C42 C41 0.8(10) . . . . ?
C37 C36 C35 C33 -179.6(7) . . . . ?
C37 C38 C39 C41 0.1(10) . . . . ?
C37 C38 C39 C40 -179.3(7) . . . . ?
C24 N10 C19 C20 -3.4(10) . . . . ?
C24 C25 C26 C27 174.1(6) . . . . ?
C24 C23 C21 C20 -2.6(10) . . . . ?
C24 C23 C21 C22 177.9(6) . . . . ?
C5 N4 N5 C7 -0.2(7) . . . . ?
C5 N4 N5 B1 170.7(6) . . . . ?
C25 N11 C30 C29 -0.2(11) . . . . ?
C25 C24 C23 C21 -173.8(6) . . . . ?
C23 C24 C25 N11 167.8(6) . . . . ?
C23 C24 C25 C26 -7.6(11) . . . . ?
C23 C21 C20 C19 1.4(10) . . . . ?
C23 C21 C22 O1 -174.9(6) . . . . ?
C26 C27 C29 C30 3.7(10) . . . . ?
C26 C27 C28 O2 157.0(6) . . . . ?
C4 C5 C6 C7 176.8(7) . . . . ?
C42 N13 C37 C36 178.2(6) . . . . ?
C42 N13 C37 C38 -1.0(10) . . . . ?
C36 N12 C31 C32 -2.6(10) . . . . ?
C36 C37 C38 C39 -178.5(6) . . . . ?
C36 C35 C33 C32 -2.7(11) . . . . ?
C36 C35 C33 C34 174.8(8) . . . . ?
C10 N6 N7 C12 0.5(9) . . . . ?
C10 N6 N7 B1 -179.1(7) . . . . ?
C10 C11 C12 N7 0.7(10) . . . . ?
C10 C11 C12 C13 179.9(11) . . . . ?
C19 N10 C24 C25 177.3(6) . . . . ?
C19 N10 C24 C23 2.1(10) . . . . ?
C20 C21 C22 O1 5.7(10) . . . . ?
C30 N11 C25 C24 -173.5(6) . . . . ?
C30 N11 C25 C26 2.1(9) . . . . ?
C22 C21 C20 C19 -179.1(6) . . . . ?
C31 N12 C36 C37 -177.6(6) . . . . ?
C31 N12 C36 C35 3.5(10) . . . . ?
C31 C32 C33 C35 3.7(12) . . . . ?
C31 C32 C33 C34 -173.7(8) . . . . ?
C29 C27 C26 C25 -1.9(10) . . . . ?
C29 C27 C28 O2 -21.3(9) . . . . ?
C9 C10 C11 C12 -177.0(8) . . . . ?
C17 N9 N8 Fe1 176.3(5) . . . . ?
C17 N9 N8 C15 -1.0(8) . . . . ?
C17 N9 B1 N5 -118.2(8) . . . . ?
C17 N9 B1 N7 124.3(8) . . . . ?
C38 C37 C36 N12 172.8(6) . . . . ?
C38 C37 C36 C35 -8.4(11) . . . . ?
C38 C39 C41 C42 -0.3(10) . . . . ?
C38 C39 C40 O4B -10.3(12) . . . . ?
C38 C39 C40 O4A -175.8(10) . . . . ?
C7 N5 B1 N9 117.3(7) . . . . ?
C7 N5 B1 N7 -125.8(7) . . . . ?
C28 C27 C26 C25 179.7(6) . . . . ?
C28 C27 C29 C30 -177.9(7) . . . . ?
C41 C39 C40 O4B 170.3(8) . . . . ?
C41 C39 C40 O4A 4.9(13) . . . . ?
C32 C33 C34 O3 -16.7(15) . . . . ?
C35 C33 C34 O3 165.9(9) . . . . ?
C40 C39 C41 C42 179.1(7) . . . . ?
O6 Cl00 O8B O8A 77(3) . . . . ?
O6 Cl00 O8A O8B -120(2) . . . . ?
C8 C7 C6 C5 -179.9(7) . . . . ?
O5 Cl00 O8B O8A -72(2) . . . . ?
O5 Cl00 O8A O8B 118(2) . . . . ?
C14 C15 C16 C17 -178.2(8) . . . . ?
C18 C17 C16 C15 -179.2(8) . . . . ?
C12 N7 B1 N9 -121.4(9) . . . . ?
C12 N7 B1 N5 121.9(9) . . . . ?
B1 N9 N8 Fe1 -1.9(8) . . . . ?
B1 N9 N8 C15 -179.2(6) . . . . ?
B1 N9 C17 C16 179.0(7) . . . . ?
B1 N9 C17 C18 -2.4(13) . . . . ?
B1 N5 C7 C6 -168.8(7) . . . . ?
B1 N5 C7 C8 10.4(11) . . . . ?
B1 N7 C12 C11 178.8(8) . . . . ?
B1 N7 C12 C13 -0.5(16) . . . . ?
O7 Cl00 O8B O8A -177(2) . . . . ?
O7 Cl00 O8A O8B 3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT315_3                   
;
PROBLEM:  Singly Bonded Carbon Detected (H-atoms Missing).        C43 Check 
          Singly Bonded Carbon Detected (H-atoms Missing).        C44 Check
RESPONSE: Hydrogen atoms of methanol molecules are not considered in the 
refinements, because mathanol molecules are highly disordered.
;
_vrf_PLAT414_3                   
;
PROBLEM:  Short Intra D-H..H-X       H3       ..H32              1.84 Ang.  
                                                      x,y,z  =      1_555 Check  
RESPONSE: This is due to the poor diffacting crystals because of the inclusion of
many solvent molecules which are disordered.
;
_vrf_PLAT420_3                   
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3       .     Please Check  
RESPONSE: This problem may arise from the disordered mathanol molecules. 
;
####################################################################### 
# 
# 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_280k1
_database_code_depnum_ccdc_archive 'CCDC 2125435'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-09-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H92 B2 Co2 Fe2 N26 O4, 2(Cl O4)'
_chemical_formula_sum            'C84 H92 B2 Cl2 Co2 Fe2 N26 O12'
_chemical_formula_weight         1979.91
_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                   12.331(6)
_cell_length_b                   14.352(6)
_cell_length_c                   15.960(6)
_cell_angle_alpha                82.594(13)
_cell_angle_beta                 74.147(14)
_cell_angle_gamma                80.292(14)
_cell_volume                     2668(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    280.11
_cell_measurement_theta_max      25.742
_cell_measurement_theta_min      2.470
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1197 before and 0.0810 after correction. The Ratio of minimum to maximum transmission is 0.6678. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20066
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      280.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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                5698
_reflns_number_total             9258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9258
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0942
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1365P)²+7.1670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 B1-H1
 1.1 with sigma of 0.02
 H28B-H1A
 2 with sigma of 0.02
 H2-H2_$1
 2.2 with sigma of 0.02
 H2-H38
 2.1 with sigma of 0.02
3. Rigid bond restraints
 O2, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2 \\sim C40: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O5 \\sim Cl1 \\sim O3 \\sim O4 \\sim O6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C30(H30), C19(H19), C11(H11), C6(H6), C42(H42), C31(H31), C29(H29),
 C26(H26), C16(H16), C23(H23), C41(H41), C20(H20), C35(H35), C32(H32)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C22(H22A,H22B,H22C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C34(H34A,H34B,H34C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.49886(8) 0.61272(6) 0.29138(5) 0.0526(3) Uani 1 1 d . . . . .
Fe1 Fe 0.63007(8) 0.27679(6) 0.40237(6) 0.0516(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1934(3) 1.2870(2) 0.07162(19) 0.1049(8) Uani 1 1 d . U . . .
N4 N 0.4763(5) 0.2600(4) 0.3940(3) 0.0552(13) Uani 1 1 d . . . . .
N6 N 0.6565(5) 0.1367(4) 0.4328(3) 0.0569(14) Uani 1 1 d . . . . .
N7 N 0.6239(5) 0.0796(3) 0.3837(3) 0.0597(14) Uani 1 1 d . . . . .
N8 N 0.6985(5) 0.2551(4) 0.2751(3) 0.0592(14) Uani 1 1 d . . . . .
N2 N 0.5500(5) 0.3250(4) 0.5924(4) 0.0608(14) Uani 1 1 d . . . . .
N12 N 0.6461(6) 0.6796(4) 0.2448(4) 0.0670(16) Uani 1 1 d . . . . .
N10 N 0.5279(5) 0.5341(4) 0.1803(4) 0.0614(15) Uani 1 1 d . . . . .
N1 N 0.5736(5) 0.4887(4) 0.3485(3) 0.0583(14) Uani 1 1 d . . . . .
N5 N 0.4713(5) 0.1940(4) 0.3391(4) 0.0607(15) Uani 1 1 d . . . . .
N11 N 0.3437(5) 0.5595(4) 0.3128(4) 0.0605(14) Uani 1 1 d . . . . .
N13 N 0.4417(6) 0.7396(4) 0.2223(4) 0.0642(15) Uani 1 1 d . . . . .
N9 N 0.6692(6) 0.1808(4) 0.2432(4) 0.0686(17) Uani 1 1 d . . . . .
C2 C 0.5756(6) 0.3045(4) 0.5214(4) 0.0510(15) Uani 1 1 d . . . . .
C1 C 0.5990(6) 0.4100(4) 0.3706(4) 0.0505(15) Uani 1 1 d . . . . .
C24 C 0.4463(7) 0.4802(5) 0.1850(4) 0.0631(18) Uani 1 1 d . . . . .
C36 C 0.6349(7) 0.7627(5) 0.1943(4) 0.066(2) Uani 1 1 d . . . . .
N3 N 0.8598(7) 0.3092(6) 0.4269(5) 0.086(2) Uani 1 1 d . . . . .
C5 C 0.3690(7) 0.3031(5) 0.4240(5) 0.069(2) Uani 1 1 d . . . . .
C37 C 0.5192(8) 0.7977(5) 0.1863(4) 0.069(2) Uani 1 1 d . . . . .
C3 C 0.7754(7) 0.2951(5) 0.4159(4) 0.0632(18) Uani 1 1 d . . . . .
C25 C 0.3400(7) 0.5026(5) 0.2519(5) 0.0610(17) Uani 1 1 d . . . . .
C15 C 0.7777(7) 0.2920(5) 0.2097(4) 0.0630(18) Uani 1 1 d . . . . .
C4 C 0.3363(7) 0.3750(5) 0.4894(6) 0.076(2) Uani 1 1 d . . . . .
H4A H 0.342216 0.344550 0.545457 0.115 Uiso 1 1 calc R U . . .
H4B H 0.259292 0.404356 0.493379 0.115 Uiso 1 1 calc R U . . .
H4C H 0.386295 0.422520 0.471408 0.115 Uiso 1 1 calc R U . . .
C10 C 0.6941(7) 0.0793(5) 0.4958(5) 0.0654(19) Uani 1 1 d . . . . .
C12 C 0.6400(7) -0.0117(5) 0.4166(5) 0.068(2) Uani 1 1 d . . . . .
C38 C 0.4883(10) 0.8864(6) 0.1441(5) 0.083(3) Uani 1 1 d . . . . .
H38 H 0.543598 0.925837 0.120150 0.099 Uiso 1 1 calc DR U . . .
C14 C 0.8355(7) 0.3748(6) 0.2152(5) 0.077(2) Uani 1 1 d . . . . .
H14A H 0.778988 0.426629 0.237267 0.116 Uiso 1 1 calc R U . . .
H14B H 0.879861 0.394192 0.158118 0.116 Uiso 1 1 calc R U . . .
H14C H 0.884403 0.356198 0.253869 0.116 Uiso 1 1 calc R U . . .
C30 C 0.2484(7) 0.5812(5) 0.3760(5) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.251105 0.618788 0.418506 0.085 Uiso 1 1 calc R U . . .
C7 C 0.3641(8) 0.1968(6) 0.3348(5) 0.074(2) Uani 1 1 d . . . . .
C9 C 0.7357(8) 0.1138(6) 0.5647(5) 0.079(2) Uani 1 1 d . . . . .
H9A H 0.794324 0.152491 0.537241 0.119 Uiso 1 1 calc R U . . .
H9B H 0.765881 0.060426 0.598365 0.119 Uiso 1 1 calc R U . . .
H9C H 0.673643 0.150598 0.602400 0.119 Uiso 1 1 calc R U . . .
C19 C 0.6243(8) 0.5233(6) 0.1163(5) 0.076(2) Uani 1 1 d . . . . .
H19 H 0.679578 0.561598 0.112365 0.091 Uiso 1 1 calc R U . . .
C11 C 0.6837(8) -0.0130(5) 0.4869(5) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.702880 -0.066395 0.522353 0.094 Uiso 1 1 calc R U . . .
C6 C 0.2971(8) 0.2643(6) 0.3872(6) 0.082(2) Uani 1 1 d . . . . .
H6 H 0.218800 0.281253 0.396665 0.098 Uiso 1 1 calc R U . . .
C42 C 0.3344(8) 0.7671(6) 0.2159(5) 0.078(2) Uani 1 1 d . . . . .
H42 H 0.280094 0.726732 0.239845 0.093 Uiso 1 1 calc R U . . .
C31 C 0.7510(8) 0.6462(6) 0.2581(6) 0.082(2) Uani 1 1 d . . . . .
H31 H 0.759250 0.590903 0.294666 0.099 Uiso 1 1 calc R U . . .
C27 C 0.1391(8) 0.4936(6) 0.3189(6) 0.080(2) Uani 1 1 d . . . . .
C29 C 0.1471(8) 0.5504(6) 0.3807(6) 0.080(2) Uani 1 1 d . . . . .
H29 H 0.083318 0.567664 0.425637 0.096 Uiso 1 1 calc R U . . .
C26 C 0.2383(8) 0.4698(5) 0.2551(6) 0.080(2) Uani 1 1 d . . . . .
H26 H 0.237206 0.430874 0.213184 0.096 Uiso 1 1 calc R U . . .
C16 C 0.7995(8) 0.2408(5) 0.1354(5) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.850262 0.251935 0.081337 0.096 Uiso 1 1 calc R U . . .
C21 C 0.5663(9) 0.3989(7) 0.0605(6) 0.086(3) Uani 1 1 d . . . . .
C23 C 0.4637(8) 0.4109(5) 0.1270(5) 0.078(2) Uani 1 1 d . . . . .
H23 H 0.407925 0.372753 0.132143 0.094 Uiso 1 1 calc R U . . .
C17 C 0.7301(8) 0.1714(5) 0.1598(4) 0.080(2) Uani 1 1 d . . . . .
C41 C 0.3022(10) 0.8559(7) 0.1736(6) 0.095(3) Uani 1 1 d . . . . .
H41 H 0.227217 0.873509 0.170481 0.114 Uiso 1 1 calc R U . . .
C13 C 0.6101(9) -0.0922(5) 0.3797(6) 0.094(3) Uani 1 1 d . . . . .
H13A H 0.595457 -0.143342 0.424456 0.141 Uiso 1 1 calc R U . . .
H13B H 0.672421 -0.113844 0.332248 0.141 Uiso 1 1 calc R U . . .
H13C H 0.543447 -0.070850 0.358665 0.141 Uiso 1 1 calc R U . . .
C39 C 0.3811(12) 0.9162(6) 0.1371(6) 0.095(3) Uani 1 1 d . . . . .
B1 B 0.5796(8) 0.1259(6) 0.3048(5) 0.063(2) Uani 1 1 d D . . . .
C20 C 0.6450(10) 0.4567(7) 0.0551(5) 0.094(3) Uani 1 1 d . . . . .
H20 H 0.712250 0.452096 0.010827 0.113 Uiso 1 1 calc R U . . .
C35 C 0.7280(10) 0.8088(7) 0.1529(6) 0.090(3) Uani 1 1 d . . . . .
H35 H 0.718990 0.864774 0.117426 0.108 Uiso 1 1 calc R U . . .
C22 C 0.5894(10) 0.3232(8) -0.0039(7) 0.121(4) Uani 1 1 d . . . . .
H22A H 0.533734 0.280437 0.016229 0.182 Uiso 1 1 calc R U . . .
H22B H 0.664086 0.288457 -0.008061 0.182 Uiso 1 1 calc R U . . .
H22C H 0.584854 0.353224 -0.060458 0.182 Uiso 1 1 calc R U . . .
O1 O -0.0538(9) 0.4906(8) 0.3737(8) 0.166(4) Uani 1 1 d . . . . .
H1A H -0.053743 0.462173 0.421636 0.249 Uiso 1 1 calc DR U . . .
C33 C 0.8340(11) 0.7715(9) 0.1645(7) 0.103(3) Uani 1 1 d . . . . .
C32 C 0.8441(9) 0.6904(8) 0.2201(7) 0.099(3) Uani 1 1 d . . . . .
H32 H 0.914008 0.666112 0.231496 0.119 Uiso 1 1 calc R U . . .
C28 C 0.0346(9) 0.4558(10) 0.3155(8) 0.115(4) Uani 1 1 d . . . . .
H28A H 0.021609 0.472006 0.257793 0.138 Uiso 1 1 calc R U . . .
H28B H 0.045856 0.387181 0.325831 0.138 Uiso 1 1 calc DR U . . .
C8 C 0.3326(10) 0.1361(7) 0.2773(7) 0.110(3) Uani 1 1 d . . . . .
H8A H 0.361593 0.070820 0.289699 0.165 Uiso 1 1 calc R U . . .
H8B H 0.364916 0.155692 0.217018 0.165 Uiso 1 1 calc R U . . .
H8C H 0.251247 0.142935 0.288448 0.165 Uiso 1 1 calc R U . . .
C18 C 0.7126(11) 0.0959(7) 0.1089(6) 0.114(4) Uani 1 1 d . . . . .
H18A H 0.725213 0.034691 0.139676 0.171 Uiso 1 1 calc R U . . .
H18B H 0.765303 0.097544 0.052155 0.171 Uiso 1 1 calc R U . . .
H18C H 0.636136 0.107503 0.102584 0.171 Uiso 1 1 calc R U . . .
O5 O 0.3096(9) 1.2590(9) 0.0355(8) 0.189(4) Uani 1 1 d . U . . .
C34 C 0.9418(13) 0.8222(13) 0.1146(10) 0.192(8) Uani 1 1 d . . . . .
H34A H 0.937261 0.843593 0.055953 0.288 Uiso 1 1 calc R U . . .
H34B H 1.010000 0.778021 0.112936 0.288 Uiso 1 1 calc R U . . .
H34C H 0.943289 0.875496 0.144699 0.288 Uiso 1 1 calc R U . . .
C40 C 0.3384(18) 1.0080(8) 0.0940(11) 0.175(6) Uani 1 1 d . U . . .
H40A H 0.322120 0.995993 0.040503 0.210 Uiso 1 1 calc R U . . .
H40B H 0.267544 1.034972 0.132213 0.210 Uiso 1 1 calc R U . . .
O3 O 0.1347(11) 1.2218(10) 0.0643(8) 0.212(5) Uani 1 1 d . U . . .
O4 O 0.1691(11) 1.3067(9) 0.1561(7) 0.200(4) Uani 1 1 d . U . . .
O6 O 0.1653(14) 1.3603(10) 0.0175(11) 0.260(7) Uani 1 1 d . U . . .
O2 O 0.4097(15) 1.0697(9) 0.0752(11) 0.262(7) Uani 1 1 d . U . . .
H2 H 0.474206 1.043204 0.054553 0.392 Uiso 1 1 calc DR U . . .
H1 H 0.555(5) 0.075(3) 0.271(3) 0.052(17) 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 2.058(6) 2_666 ?
Co1 N12 2.107(6) . ?
Co1 N10 2.139(6) . ?
Co1 N1 2.082(6) . ?
Co1 N11 2.105(6) . ?
Co1 N13 2.122(6) . ?
Fe1 N4 1.993(6) . ?
Fe1 N6 1.999(5) . ?
Fe1 N8 2.017(5) . ?
Fe1 C2 1.904(7) . ?
Fe1 C1 1.915(6) . ?
Fe1 C3 1.926(9) . ?
Cl1 O5 1.400(10) . ?
Cl1 O3 1.310(10) . ?
Cl1 O4 1.355(10) . ?
Cl1 O6 1.334(13) . ?
N4 N5 1.389(7) . ?
N4 C5 1.348(9) . ?
N6 N7 1.376(7) . ?
N6 C10 1.348(8) . ?
N7 C12 1.350(8) . ?
N7 B1 1.538(10) . ?
N8 N9 1.378(7) . ?
N8 C15 1.341(9) . ?
N2 C2 1.153(8) . ?
N12 C36 1.359(9) . ?
N12 C31 1.365(10) . ?
N10 C24 1.351(9) . ?
N10 C19 1.340(10) . ?
N1 C1 1.157(8) . ?
N5 C7 1.336(10) . ?
N5 B1 1.528(11) . ?
N11 C25 1.361(8) . ?
N11 C30 1.344(9) . ?
N13 C37 1.336(9) . ?
N13 C42 1.343(10) . ?
N9 C17 1.350(9) . ?
N9 B1 1.519(10) . ?
C24 C25 1.464(10) . ?
C24 C23 1.396(10) . ?
C36 C37 1.464(11) . ?
C36 C35 1.387(11) . ?
N3 C3 1.155(9) . ?
C5 C4 1.491(11) . ?
C5 C6 1.405(11) . ?
C37 C38 1.405(11) . ?
C25 C26 1.398(11) . ?
C15 C14 1.509(10) . ?
C15 C16 1.414(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C10 C9 1.501(10) . ?
C10 C11 1.380(10) . ?
C12 C11 1.367(11) . ?
C12 C13 1.502(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.349(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C29 1.374(11) . ?
C7 C6 1.373(12) . ?
C7 C8 1.507(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.398(11) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.410(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(13) . ?
C27 C29 1.391(12) . ?
C27 C26 1.384(12) . ?
C27 C28 1.497(12) . ?
C29 H29 0.9300 . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.372(11) . ?
C21 C23 1.413(13) . ?
C21 C20 1.359(14) . ?
C21 C22 1.531(11) . ?
C23 H23 0.9300 . ?
C17 C18 1.510(10) . ?
C41 H41 0.9300 . ?
C41 C39 1.371(14) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C39 C40 1.489(15) . ?
B1 H1 1.08(2) . ?
C20 H20 0.9300 . ?
C35 H35 0.9300 . ?
C35 C33 1.378(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O1 H1A 0.8200 . ?
O1 C28 1.297(13) . ?
C33 C32 1.380(15) . ?
C33 C34 1.591(14) . ?
C32 H32 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 O2 1.30(2) . ?
O2 H2 0.8200 . ?

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 N12 93.3(2) 2_666 . ?
N2 Co1 N10 170.6(2) 2_666 . ?
N2 Co1 N1 91.9(2) 2_666 . ?
N2 Co1 N11 93.6(2) 2_666 . ?
N2 Co1 N13 92.0(2) 2_666 . ?
N12 Co1 N10 95.9(2) . . ?
N12 Co1 N13 76.9(3) . . ?
N1 Co1 N12 97.3(3) . . ?
N1 Co1 N10 85.4(2) . . ?
N1 Co1 N11 92.6(2) . . ?
N1 Co1 N13 173.2(2) . . ?
N11 Co1 N12 167.7(2) . . ?
N11 Co1 N10 77.5(2) . . ?
N11 Co1 N13 92.8(2) . . ?
N13 Co1 N10 91.7(2) . . ?
N4 Fe1 N6 87.3(2) . . ?
N4 Fe1 N8 91.4(2) . . ?
N6 Fe1 N8 89.3(2) . . ?
C2 Fe1 N4 93.1(2) . . ?
C2 Fe1 N6 93.5(2) . . ?
C2 Fe1 N8 174.8(2) . . ?
C2 Fe1 C1 87.7(2) . . ?
C2 Fe1 C3 84.3(3) . . ?
C1 Fe1 N4 90.0(3) . . ?
C1 Fe1 N6 177.1(3) . . ?
C1 Fe1 N8 89.7(2) . . ?
C1 Fe1 C3 89.5(3) . . ?
C3 Fe1 N4 177.3(3) . . ?
C3 Fe1 N6 93.2(3) . . ?
C3 Fe1 N8 91.3(3) . . ?
O3 Cl1 O5 110.0(8) . . ?
O3 Cl1 O4 110.3(8) . . ?
O3 Cl1 O6 104.5(11) . . ?
O4 Cl1 O5 113.2(8) . . ?
O6 Cl1 O5 104.3(9) . . ?
O6 Cl1 O4 114.1(10) . . ?
N5 N4 Fe1 117.2(4) . . ?
C5 N4 Fe1 135.8(5) . . ?
C5 N4 N5 106.8(6) . . ?
N7 N6 Fe1 117.2(4) . . ?
C10 N6 Fe1 135.8(5) . . ?
C10 N6 N7 106.9(5) . . ?
N6 N7 B1 118.6(5) . . ?
C12 N7 N6 109.5(6) . . ?
C12 N7 B1 131.9(6) . . ?
N9 N8 Fe1 118.1(4) . . ?
C15 N8 Fe1 135.4(4) . . ?
C15 N8 N9 106.2(5) . . ?
C2 N2 Co1 169.3(5) . 2_666 ?
C36 N12 Co1 115.8(5) . . ?
C36 N12 C31 117.7(7) . . ?
C31 N12 Co1 126.4(6) . . ?
C24 N10 Co1 114.2(5) . . ?
C19 N10 Co1 126.0(5) . . ?
C19 N10 C24 118.9(6) . . ?
C1 N1 Co1 163.1(5) . . ?
N4 N5 B1 117.7(5) . . ?
C7 N5 N4 110.0(6) . . ?
C7 N5 B1 131.8(6) . . ?
C25 N11 Co1 115.0(5) . . ?
C30 N11 Co1 126.5(5) . . ?
C30 N11 C25 118.3(6) . . ?
C37 N13 Co1 116.0(6) . . ?
C37 N13 C42 118.6(7) . . ?
C42 N13 Co1 125.4(5) . . ?
N8 N9 B1 117.3(5) . . ?
C17 N9 N8 110.2(6) . . ?
C17 N9 B1 132.5(6) . . ?
N2 C2 Fe1 174.5(6) . . ?
N1 C1 Fe1 174.5(6) . . ?
N10 C24 C25 115.2(6) . . ?
N10 C24 C23 120.8(8) . . ?
C23 C24 C25 123.9(7) . . ?
N12 C36 C37 115.2(6) . . ?
N12 C36 C35 121.3(9) . . ?
C35 C36 C37 123.4(8) . . ?
N4 C5 C4 123.8(7) . . ?
N4 C5 C6 108.2(8) . . ?
C6 C5 C4 127.9(8) . . ?
N13 C37 C36 115.8(7) . . ?
N13 C37 C38 120.4(8) . . ?
C38 C37 C36 123.7(8) . . ?
N3 C3 Fe1 176.7(7) . . ?
N11 C25 C24 116.2(6) . . ?
N11 C25 C26 120.1(7) . . ?
C26 C25 C24 123.7(7) . . ?
N8 C15 C14 124.9(6) . . ?
N8 C15 C16 109.8(6) . . ?
C16 C15 C14 125.4(7) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 C10 C9 123.9(6) . . ?
N6 C10 C11 108.6(7) . . ?
C11 C10 C9 127.4(7) . . ?
N7 C12 C11 107.2(6) . . ?
N7 C12 C13 123.2(7) . . ?
C11 C12 C13 129.5(7) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.3(9) . . ?
C39 C38 H38 118.8 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N11 C30 H30 118.5 . . ?
N11 C30 C29 123.0(7) . . ?
C29 C30 H30 118.5 . . ?
N5 C7 C6 107.8(7) . . ?
N5 C7 C8 122.3(9) . . ?
C6 C7 C8 129.8(9) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N10 C19 H19 118.7 . . ?
N10 C19 C20 122.6(9) . . ?
C20 C19 H19 118.7 . . ?
C10 C11 H11 126.1 . . ?
C12 C11 C10 107.7(6) . . ?
C12 C11 H11 126.1 . . ?
C5 C6 H6 126.4 . . ?
C7 C6 C5 107.2(8) . . ?
C7 C6 H6 126.4 . . ?
N13 C42 H42 119.2 . . ?
N13 C42 C41 121.5(9) . . ?
C41 C42 H42 119.2 . . ?
N12 C31 H31 118.7 . . ?
C32 C31 N12 122.7(9) . . ?
C32 C31 H31 118.7 . . ?
C29 C27 C28 126.3(9) . . ?
C26 C27 C29 116.1(8) . . ?
C26 C27 C28 117.6(8) . . ?
C30 C29 C27 120.5(8) . . ?
C30 C29 H29 119.7 . . ?
C27 C29 H29 119.7 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(7) . . ?
C27 C26 H26 119.0 . . ?
C15 C16 H16 127.2 . . ?
C17 C16 C15 105.6(7) . . ?
C17 C16 H16 127.2 . . ?
C23 C21 C22 121.6(9) . . ?
C20 C21 C23 118.0(8) . . ?
C20 C21 C22 120.4(10) . . ?
C24 C23 C21 119.9(8) . . ?
C24 C23 H23 120.1 . . ?
C21 C23 H23 120.1 . . ?
N9 C17 C16 108.2(6) . . ?
N9 C17 C18 120.8(8) . . ?
C16 C17 C18 131.0(7) . . ?
C42 C41 H41 119.9 . . ?
C39 C41 C42 120.3(10) . . ?
C39 C41 H41 119.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C38 C39 C41 116.8(8) . . ?
C38 C39 C40 127.2(12) . . ?
C41 C39 C40 116.0(13) . . ?
N7 B1 H1 113(3) . . ?
N5 B1 N7 107.7(6) . . ?
N5 B1 H1 106(3) . . ?
N9 B1 N7 109.0(6) . . ?
N9 B1 N5 109.7(6) . . ?
N9 B1 H1 111(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(9) . . ?
C21 C20 H20 120.2 . . ?
C36 C35 H35 120.1 . . ?
C33 C35 C36 119.8(9) . . ?
C33 C35 H35 120.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 O1 H1A 109.5 . . ?
C35 C33 C32 118.9(9) . . ?
C35 C33 C34 120.0(12) . . ?
C32 C33 C34 121.1(13) . . ?
C31 C32 C33 119.5(10) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
O1 C28 C27 111.0(11) . . ?
O1 C28 H28A 109.4 . . ?
O1 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
O2 C40 C39 113.5(16) . . ?
O2 C40 H40A 108.9 . . ?
O2 C40 H40B 108.9 . . ?
C40 O2 H2 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 N12 C36 C37 5.3(7) . . . . ?
Co1 N12 C36 C35 -173.7(5) . . . . ?
Co1 N12 C31 C32 174.8(7) . . . . ?
Co1 N10 C24 C25 15.1(8) . . . . ?
Co1 N10 C24 C23 -167.0(5) . . . . ?
Co1 N10 C19 C20 167.4(6) . . . . ?
Co1 N11 C25 C24 4.9(8) . . . . ?
Co1 N11 C25 C26 -174.5(5) . . . . ?
Co1 N11 C30 C29 173.7(6) . . . . ?
Co1 N13 C37 C36 4.0(7) . . . . ?
Co1 N13 C37 C38 -175.8(5) . . . . ?
Co1 N13 C42 C41 175.6(6) . . . . ?
Fe1 N4 N5 C7 -174.7(4) . . . . ?
Fe1 N4 N5 B1 12.3(7) . . . . ?
Fe1 N4 C5 C4 -9.9(10) . . . . ?
Fe1 N4 C5 C6 173.5(5) . . . . ?
Fe1 N6 N7 C12 -175.6(5) . . . . ?
Fe1 N6 N7 B1 5.2(8) . . . . ?
Fe1 N6 C10 C9 -3.6(13) . . . . ?
Fe1 N6 C10 C11 174.5(6) . . . . ?
Fe1 N8 N9 C17 -174.5(5) . . . . ?
Fe1 N8 N9 B1 5.0(8) . . . . ?
Fe1 N8 C15 C14 -5.7(12) . . . . ?
Fe1 N8 C15 C16 173.7(6) . . . . ?
N4 N5 C7 C6 -0.4(8) . . . . ?
N4 N5 C7 C8 177.4(7) . . . . ?
N4 N5 B1 N7 51.5(7) . . . . ?
N4 N5 B1 N9 -67.1(7) . . . . ?
N4 C5 C6 C7 0.2(8) . . . . ?
N6 N7 C12 C11 -0.2(9) . . . . ?
N6 N7 C12 C13 178.4(7) . . . . ?
N6 N7 B1 N5 -62.5(8) . . . . ?
N6 N7 B1 N9 56.5(8) . . . . ?
N6 C10 C11 C12 0.6(10) . . . . ?
N7 N6 C10 C9 -178.8(7) . . . . ?
N7 N6 C10 C11 -0.7(8) . . . . ?
N7 C12 C11 C10 -0.2(9) . . . . ?
N8 N9 C17 C16 -0.8(10) . . . . ?
N8 N9 C17 C18 -178.9(8) . . . . ?
N8 N9 B1 N7 -62.0(8) . . . . ?
N8 N9 B1 N5 55.7(8) . . . . ?
N8 C15 C16 C17 -0.3(10) . . . . ?
N12 C36 C37 N13 -6.2(9) . . . . ?
N12 C36 C37 C38 173.7(6) . . . . ?
N12 C36 C35 C33 -1.6(12) . . . . ?
N12 C31 C32 C33 -1.2(14) . . . . ?
N10 C24 C25 N11 -13.5(9) . . . . ?
N10 C24 C25 C26 165.9(7) . . . . ?
N10 C24 C23 C21 -2.2(11) . . . . ?
N10 C19 C20 C21 -1.2(13) . . . . ?
N5 N4 C5 C4 176.2(6) . . . . ?
N5 N4 C5 C6 -0.4(7) . . . . ?
N5 C7 C6 C5 0.1(9) . . . . ?
N11 C25 C26 C27 0.2(12) . . . . ?
N11 C30 C29 C27 0.4(12) . . . . ?
N13 C37 C38 C39 -0.8(11) . . . . ?
N13 C42 C41 C39 0.6(12) . . . . ?
N9 N8 C15 C14 -179.4(7) . . . . ?
N9 N8 C15 C16 -0.1(8) . . . . ?
C24 N10 C19 C20 -1.5(11) . . . . ?
C24 C25 C26 C27 -179.2(7) . . . . ?
C36 N12 C31 C32 -2.9(12) . . . . ?
C36 C37 C38 C39 179.4(7) . . . . ?
C36 C35 C33 C32 -2.5(14) . . . . ?
C36 C35 C33 C34 177.9(9) . . . . ?
C5 N4 N5 C7 0.5(7) . . . . ?
C5 N4 N5 B1 -172.5(6) . . . . ?
C37 N13 C42 C41 -1.1(11) . . . . ?
C37 C36 C35 C33 179.5(7) . . . . ?
C37 C38 C39 C41 0.2(13) . . . . ?
C37 C38 C39 C40 -179.9(10) . . . . ?
C25 N11 C30 C29 -1.5(11) . . . . ?
C25 C24 C23 C21 175.5(7) . . . . ?
C15 N8 N9 C17 0.6(8) . . . . ?
C15 N8 N9 B1 -179.9(7) . . . . ?
C15 C16 C17 N9 0.7(10) . . . . ?
C15 C16 C17 C18 178.5(10) . . . . ?
C4 C5 C6 C7 -176.3(7) . . . . ?
C10 N6 N7 C12 0.6(8) . . . . ?
C10 N6 N7 B1 -178.5(7) . . . . ?
C12 N7 B1 N5 118.6(8) . . . . ?
C12 N7 B1 N9 -122.4(8) . . . . ?
C38 C39 C40 O2 -12(2) . . . . ?
C14 C15 C16 C17 179.0(8) . . . . ?
C30 N11 C25 C24 -179.3(6) . . . . ?
C30 N11 C25 C26 1.2(10) . . . . ?
C7 N5 B1 N7 -119.6(8) . . . . ?
C7 N5 B1 N9 121.8(8) . . . . ?
C9 C10 C11 C12 178.6(8) . . . . ?
C19 N10 C24 C25 -174.7(6) . . . . ?
C19 N10 C24 C23 3.2(10) . . . . ?
C42 N13 C37 C36 -179.0(6) . . . . ?
C42 N13 C37 C38 1.2(10) . . . . ?
C42 C41 C39 C38 -0.2(13) . . . . ?
C42 C41 C39 C40 179.9(9) . . . . ?
C31 N12 C36 C37 -176.8(6) . . . . ?
C31 N12 C36 C35 4.2(10) . . . . ?
C29 C27 C26 C25 -1.3(12) . . . . ?
C29 C27 C28 O1 6.5(16) . . . . ?
C26 C27 C29 C30 1.1(12) . . . . ?
C26 C27 C28 O1 -174.0(10) . . . . ?
C23 C24 C25 N11 168.7(7) . . . . ?
C23 C24 C25 C26 -11.9(11) . . . . ?
C23 C21 C20 C19 2.2(13) . . . . ?
C17 N9 B1 N7 117.4(9) . . . . ?
C17 N9 B1 N5 -124.9(9) . . . . ?
C41 C39 C40 O2 167.7(13) . . . . ?
C13 C12 C11 C10 -178.7(9) . . . . ?
B1 N7 C12 C11 178.8(8) . . . . ?
B1 N7 C12 C13 -2.6(13) . . . . ?
B1 N5 C7 C6 171.3(7) . . . . ?
B1 N5 C7 C8 -10.9(12) . . . . ?
B1 N9 C17 C16 179.8(8) . . . . ?
B1 N9 C17 C18 1.7(15) . . . . ?
C20 C21 C23 C24 -0.6(12) . . . . ?
C35 C36 C37 N13 172.8(7) . . . . ?
C35 C36 C37 C38 -7.4(11) . . . . ?
C35 C33 C32 C31 3.8(15) . . . . ?
C22 C21 C23 C24 179.5(8) . . . . ?
C22 C21 C20 C19 -177.8(8) . . . . ?
C28 C27 C29 C30 -179.4(9) . . . . ?
C28 C27 C26 C25 179.1(8) . . . . ?
C8 C7 C6 C5 -177.5(8) . . . . ?
C34 C33 C32 C31 -176.6(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.334 -0.352 587.5 69.9 '3 MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_280k1               
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2       .     Please Check 
RESPONSE: H2 is located from electron density map and DFIX
command is used to fix its coordinate. It is not appropriate to locate the exact
position of hydrogens in presence of heavy metal atom. So H2 atom is likely
to be wrongly oriented and missing an appropriate acceptor atom.
;
_vrf_PLAT973_280k1               
;
PROBLEM: Check Calcd Positive Resid. Density on       Co1       1.76 eA-3  
RESPONSE: The positive residual density is close to that of the Co1/Fe1
atoms.
;
