# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_100k1
_database_code_depnum_ccdc_archive 'CCDC 2014188'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_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         'C96 H106 B2 Co2 Fe2 N30, 2(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C100 H112 B2 Cl2 Co2 Fe2 N32 O8'
_chemical_formula_weight         2212.29
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.8625(14)
_cell_length_b                   17.5476(10)
_cell_length_c                   27.2357(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.011(2)
_cell_angle_gamma                90
_cell_volume                     10924.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      24.745
_cell_measurement_theta_min      2.306
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0697 after correction. The Ratio of minimum to maximum transmission is 0.8559. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66802
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.808
_diffrn_reflns_theta_max         24.808
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      101.58
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7340
_reflns_number_total             9386
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9386
_refine_ls_number_restraints     922
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1019P)²+124.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2573
_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
2. Restrained distances
 Cl1A-O2
 1.4 with sigma of 0.02
 C29-C28
 1.5 with sigma of 0.02
 H30B_$1-H30B_$2
 3 with sigma of 0.02
 H31A_$3-H29A
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C31, C32, C33, C34, C35, C36, C28, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3B, Cl1B, O1B, O4, Cl1A, O3A, O1A, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C50 \\sim N16 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O2 \\sim Cl1A \\sim O3A \\sim O1A \\sim O4 \\sim Cl1B \\sim O1B \\sim O3B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C13 \\sim C3 \\sim C42 \\sim C43 \\sim C9 \\sim C21 \\sim C40
\\sim C22 \\sim C14 \\sim C5 \\sim C41 \\sim C38 \\sim C15 \\sim C48 \\sim C11
\\sim C44 \\sim C39 \\sim C45 \\sim C8 \\sim C10 \\sim C20 \\sim C12 \\sim C47
\\sim C16 \\sim C4 \\sim C26 \\sim C7 \\sim C6 \\sim C18 \\sim C23 \\sim C25
\\sim C24 \\sim C17 \\sim C37 \\sim C46 \\sim C19 \\sim C27 \\sim C28 \\sim C49
\\sim C35 \\sim C36 \\sim C34 \\sim C33 \\sim C32 \\sim C31 \\sim C50 \\sim C29
\\sim C30: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1A) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: Cl1A(0.5) O3A(0.5) O1A(0.5) O1B(0.5) O3B(0.5)
6.a Ternary CH refined with riding coordinates:
 B1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C35(H35A,H35B), C36(H36A,H36B), C34(H34A,H34B), C33(H33A,
 H33B), C32(H32A,H32B), C31(H31A,H31B), C29(H29A,H29B), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C41(H41), C15(H15), C48(H48), C11(H11), C44(H44), C10(H10),
 C20(H20), C47(H47), C26(H26), C7(H7), C6(H6), C23(H23), C25(H25), C17(H17),
 C37(H37), C27(H27)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C46(H46A,H46B,H46C),
 C19(H19A,H19B,H19C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30226(3) 0.58826(4) 0.55566(3) 0.0335(2) Uani 1 1 d . . . . .
Fe1 Fe 0.40064(4) 0.81916(5) 0.48509(3) 0.0365(3) Uani 1 1 d . . . . .
N2 N 0.2746(2) 0.8674(3) 0.4643(2) 0.0359(12) Uani 1 1 d . . . . .
N8 N 0.4838(2) 0.7859(3) 0.4963(2) 0.0380(12) Uani 1 1 d . . . . .
N1 N 0.3474(2) 0.6728(3) 0.52532(19) 0.0380(12) Uani 1 1 d . . . . .
N9 N 0.5226(2) 0.8023(3) 0.4598(2) 0.0460(14) Uani 1 1 d . . . . .
N4 N 0.4057(2) 0.7799(3) 0.4161(2) 0.0409(12) Uani 1 1 d . . . . .
N6 N 0.4314(2) 0.9212(3) 0.4632(2) 0.0413(13) Uani 1 1 d . . . . .
N15 N 0.2951(2) 0.6428(3) 0.6218(2) 0.0364(12) Uani 1 1 d . . . . .
N7 N 0.4770(2) 0.9222(3) 0.4314(2) 0.0461(14) Uani 1 1 d . . . . .
N14 N 0.2550(2) 0.5107(3) 0.5949(2) 0.0432(13) Uani 1 1 d . . . . .
N5 N 0.4528(3) 0.8011(3) 0.3892(2) 0.0473(14) Uani 1 1 d . . . . .
N11 N 0.3062(2) 0.5272(3) 0.4926(2) 0.0481(14) Uani 1 1 d . . . . .
N10 N 0.3791(3) 0.5318(3) 0.5676(2) 0.0485(14) Uani 1 1 d . . . . .
N3 N 0.3858(3) 0.8744(4) 0.5910(2) 0.0552(16) Uani 1 1 d . . . . .
C1 C 0.3694(2) 0.7266(4) 0.5089(2) 0.0346(12) Uani 1 1 d . U . . .
C2 C 0.3227(3) 0.8503(3) 0.4729(2) 0.0356(12) Uani 1 1 d . U . . .
C13 C 0.5152(3) 0.7529(4) 0.5328(3) 0.0416(13) Uani 1 1 d . U . . .
C3 C 0.3932(2) 0.8553(4) 0.5514(3) 0.0377(13) Uani 1 1 d . U . . .
C42 C 0.2554(3) 0.6122(4) 0.6526(3) 0.0447(13) Uani 1 1 d . U . . .
C43 C 0.2302(3) 0.5389(4) 0.6356(3) 0.0443(13) Uani 1 1 d . U . . .
C9 C 0.4196(3) 0.9948(4) 0.4736(3) 0.0428(13) Uani 1 1 d . U . . .
C21 C 0.3945(4) 0.4818(4) 0.5315(3) 0.0553(14) Uani 1 1 d . U . . .
C40 C 0.2687(3) 0.7158(4) 0.7095(3) 0.0545(14) Uani 1 1 d . U . . .
C22 C 0.3535(4) 0.4806(4) 0.4890(3) 0.0561(14) Uani 1 1 d . U . . .
C14 C 0.5741(3) 0.7496(4) 0.5192(3) 0.0478(15) Uani 1 1 d . U . . .
H14 H 0.6058 0.7296 0.5381 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3698(3) 0.7420(4) 0.3849(3) 0.0487(15) Uani 1 1 d . U . . .
C41 C 0.2418(3) 0.6470(4) 0.6966(3) 0.0519(14) Uani 1 1 d . U . . .
H41 H 0.2144 0.6241 0.7179 0.062 Uiso 1 1 calc R . . . .
C38 C 0.3207(3) 0.7098(4) 0.6348(3) 0.0478(13) Uani 1 1 d . U . . .
C15 C 0.5767(3) 0.7799(4) 0.4744(3) 0.0494(16) Uani 1 1 d . U . . .
H15 H 0.6112 0.7851 0.4558 0.059 Uiso 1 1 calc R . . . .
C48 C 0.2357(3) 0.4426(4) 0.5785(3) 0.0500(14) Uani 1 1 d . U . . .
H48 H 0.2536 0.4207 0.5506 0.060 Uiso 1 1 calc R . . . .
C11 C 0.4927(3) 0.9946(4) 0.4220(3) 0.0514(16) Uani 1 1 d . U . . .
H11 H 0.5232 1.0099 0.4009 0.062 Uiso 1 1 calc R . . . .
C44 C 0.1848(3) 0.5033(4) 0.6588(3) 0.0492(14) Uani 1 1 d . U . . .
H44 H 0.1677 0.5259 0.6869 0.059 Uiso 1 1 calc R . . . .
C39 C 0.3077(3) 0.7467(5) 0.6775(3) 0.0541(15) Uani 1 1 d . U . . .
C45 C 0.1639(3) 0.4335(4) 0.6408(3) 0.0517(15) Uani 1 1 d . U . . .
C8 C 0.3727(3) 1.0201(4) 0.5073(3) 0.0482(16) Uani 1 1 d . U . . .
H8A H 0.3363 0.9932 0.4991 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.3667 1.0751 0.5037 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.3844 1.0087 0.5413 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.4571(3) 1.0426(4) 0.4480(3) 0.0504(16) Uani 1 1 d . U . . .
H10 H 0.4580 1.0967 0.4485 0.060 Uiso 1 1 calc R . . . .
C20 C 0.4446(4) 0.4383(4) 0.5349(3) 0.0580(15) Uani 1 1 d . U . . .
H20 H 0.4533 0.4025 0.5099 0.070 Uiso 1 1 calc R . . . .
C12 C 0.4892(3) 0.7263(4) 0.5794(3) 0.0509(16) Uani 1 1 d . U . . .
H12A H 0.4775 0.7705 0.5989 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.5182 0.6963 0.5979 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.4549 0.6947 0.5720 0.076 Uiso 1 1 calc GR . . . .
C47 C 0.1908(3) 0.4033(4) 0.6006(3) 0.0520(15) Uani 1 1 d . U . . .
H47 H 0.1786 0.3553 0.5880 0.062 Uiso 1 1 calc R . . . .
C16 C 0.4152(4) 0.5400(5) 0.6060(3) 0.0602(15) Uani 1 1 d . U . . .
C4 C 0.3145(3) 0.7033(4) 0.4006(3) 0.0543(17) Uani 1 1 d . U . . .
H4A H 0.3241 0.6634 0.4246 0.081 Uiso 1 1 calc GR . . . .
H4B H 0.2949 0.6803 0.3719 0.081 Uiso 1 1 calc GR . . . .
H4C H 0.2885 0.7408 0.4155 0.081 Uiso 1 1 calc GR . . . .
C26 C 0.2686(4) 0.5301(5) 0.4550(3) 0.0618(15) Uani 1 1 d . U . . .
H26 H 0.2352 0.5619 0.4576 0.074 Uiso 1 1 calc R . . . .
C7 C 0.4461(4) 0.7778(5) 0.3428(3) 0.0603(18) Uani 1 1 d . U . . .
H7 H 0.4729 0.7861 0.3171 0.072 Uiso 1 1 calc R . . . .
C6 C 0.3931(4) 0.7393(5) 0.3385(3) 0.0606(18) Uani 1 1 d . U . . .
H6 H 0.3765 0.7162 0.3099 0.073 Uiso 1 1 calc R . . . .
C18 C 0.4819(4) 0.4469(4) 0.5745(3) 0.0617(16) Uani 1 1 d . U . . .
N13 N 0.2294(4) 0.7217(6) 0.7897(3) 0.092(3) Uani 1 1 d . . . . .
C23 C 0.3635(4) 0.4384(5) 0.4467(3) 0.0642(16) Uani 1 1 d . U . . .
H23 H 0.3974 0.4075 0.4440 0.077 Uiso 1 1 calc R . . . .
C25 C 0.2756(4) 0.4894(5) 0.4125(3) 0.0698(18) Uani 1 1 d . U . . .
H25 H 0.2480 0.4939 0.3862 0.084 Uiso 1 1 calc R . . . .
N12 N 0.3804(6) 0.3691(5) 0.3545(3) 0.114(4) Uani 1 1 d . . . . .
C24 C 0.3221(4) 0.4430(5) 0.4086(3) 0.0709(17) Uani 1 1 d . U . . .
C17 C 0.4676(4) 0.4997(5) 0.6099(3) 0.0655(18) Uani 1 1 d . U . . .
H17 H 0.4935 0.5087 0.6369 0.079 Uiso 1 1 calc R . . . .
C37 C 0.2556(4) 0.7547(6) 0.7560(3) 0.0693(16) Uani 1 1 d . U . . .
H37 H 0.2675 0.8061 0.7605 0.083 Uiso 1 1 calc R . . . .
C46 C 0.1132(4) 0.3929(5) 0.6649(3) 0.069(2) Uani 1 1 d . U . . .
H46A H 0.1254 0.3753 0.6977 0.104 Uiso 1 1 calc GR . . . .
H46B H 0.1012 0.3490 0.6448 0.104 Uiso 1 1 calc GR . . . .
H46C H 0.0801 0.4281 0.6678 0.104 Uiso 1 1 calc GR . . . .
C19 C 0.5371(4) 0.3997(5) 0.5800(4) 0.075(2) Uani 1 1 d . U . . .
H19A H 0.5273 0.3495 0.5934 0.112 Uiso 1 1 calc GR . . . .
H19B H 0.5646 0.4256 0.6024 0.112 Uiso 1 1 calc GR . . . .
H19C H 0.5550 0.3935 0.5479 0.112 Uiso 1 1 calc GR . . . .
C27 C 0.3321(5) 0.4033(6) 0.3618(4) 0.0881(19) Uani 1 1 d . U . . .
H27 H 0.3024 0.4031 0.3369 0.106 Uiso 1 1 calc R . . . .
B1 B 0.5027(4) 0.8472(6) 0.4145(3) 0.055(2) Uani 1 1 d . . . . .
H1 H 0.5358 0.8557 0.3916 0.066 Uiso 1 1 calc R . . . .
N16 N 0.2833(6) 0.9529(7) 0.7180(4) 0.121(4) Uani 1 1 d . U . . .
C28 C 0.3878(6) 0.3338(8) 0.3050(5) 0.111(3) Uani 1 1 d D U . . .
H28A H 0.3968 0.2789 0.3084 0.133 Uiso 1 1 calc R . . . .
H28B H 0.3514 0.3393 0.2851 0.133 Uiso 1 1 calc R . . . .
C49 C 0.3190(7) 0.9874(10) 0.6988(5) 0.118(4) Uani 1 1 d . U . . .
C35 C 0.1586(6) 0.7691(8) 0.8509(4) 0.105(2) Uani 1 1 d . U . . .
H35A H 0.1442 0.7165 0.8560 0.126 Uiso 1 1 calc R . . . .
H35B H 0.1562 0.7962 0.8826 0.126 Uiso 1 1 calc R . . . .
C36 C 0.2231(5) 0.7652(7) 0.8360(4) 0.098(2) Uani 1 1 d . U . . .
H36A H 0.2384 0.8175 0.8317 0.118 Uiso 1 1 calc R . . . .
H36B H 0.2464 0.7403 0.8625 0.118 Uiso 1 1 calc R . . . .
C34 C 0.1199(6) 0.8071(7) 0.8152(4) 0.105(2) Uani 1 1 d . U . . .
H34A H 0.0796 0.8073 0.8280 0.126 Uiso 1 1 calc R . . . .
H34B H 0.1193 0.7774 0.7843 0.126 Uiso 1 1 calc R . . . .
C33 C 0.1382(6) 0.8898(8) 0.8039(5) 0.116(2) Uani 1 1 d . U . . .
H33A H 0.1405 0.9192 0.8348 0.139 Uiso 1 1 calc R . . . .
H33B H 0.1775 0.8897 0.7892 0.139 Uiso 1 1 calc R . . . .
C32 C 0.0975(7) 0.9260(8) 0.7707(5) 0.122(3) Uani 1 1 d . U . . .
H32A H 0.0581 0.9235 0.7852 0.147 Uiso 1 1 calc R . . . .
H32B H 0.0960 0.8962 0.7398 0.147 Uiso 1 1 calc R . . . .
C31 C 0.1109(7) 1.0131(8) 0.7571(5) 0.131(3) Uani 1 1 d . U . . .
H31A H 0.1021 1.0452 0.7860 0.157 Uiso 1 1 calc DR . . . .
H31B H 0.1533 1.0181 0.7509 0.157 Uiso 1 1 calc R . . . .
C50 C 0.3586(8) 1.0379(12) 0.6713(6) 0.168(6) Uani 1 1 d . U . . .
H50A H 0.3428 1.0456 0.6380 0.251 Uiso 1 1 calc GR . . . .
H50B H 0.3974 1.0144 0.6697 0.251 Uiso 1 1 calc GR . . . .
H50C H 0.3618 1.0872 0.6881 0.251 Uiso 1 1 calc GR . . . .
C29 C 0.4348(7) 0.3726(8) 0.2820(6) 0.134(3) Uani 1 1 d D U . . .
H29A H 0.4376 0.3568 0.2472 0.161 Uiso 1 1 calc DR . . . .
H29B H 0.4723 0.3607 0.2990 0.161 Uiso 1 1 calc R . . . .
Cl1A Cl 0.2526(4) 0.2685(3) 0.4923(3) 0.0885(19) Uani 0.5 1 d D U . . .
O3A O 0.2908(5) 0.2964(7) 0.5236(5) 0.086(3) Uani 0.5 1 d . U . . .
O1A O 0.2170(5) 0.3286(7) 0.4794(5) 0.083(3) Uani 0.5 1 d . U . . .
O2 O 0.2173(4) 0.2452(6) 0.5448(4) 0.139(3) Uani 1 1 d D U . . .
Cl1B Cl 0.5000 1.0639(4) 0.7500 0.161(2) Uani 1 2 d S TU P . .
O1B O 0.5363(12) 1.1270(14) 0.7673(7) 0.156(4) Uani 0.5 1 d . U . . .
O4 O 0.5008(8) 1.0259(10) 0.7924(5) 0.231(6) Uani 1 1 d . U . . .
O3B O 0.5724(13) 1.0634(15) 0.7323(8) 0.167(4) Uani 0.5 1 d . U . . .
H38 H 0.342(3) 0.725(5) 0.608(3) 0.06(2) Uiso 1 1 d . . . . .
H39 H 0.327(4) 0.793(5) 0.687(3) 0.08(3) Uiso 1 1 d . . . . .
C30 C 0.4216(6) 0.4569(9) 0.2854(5) 0.138(3) Uani 1 1 d . U . . .
H30A H 0.3987 0.4663 0.3153 0.165 Uiso 1 1 calc R . . . .
H30B H 0.4590 0.4851 0.2889 0.165 Uiso 1 1 calc DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 1.988(5) 7_566 ?
Co1 N1 1.995(6) . ?
Co1 N15 2.048(5) . ?
Co1 N14 2.050(6) . ?
Co1 N11 2.029(6) . ?
Co1 N10 2.038(6) . ?
Fe1 N8 2.007(5) . ?
Fe1 N4 2.007(6) . ?
Fe1 N6 2.017(5) . ?
Fe1 C1 1.894(7) . ?
Fe1 C2 1.889(6) . ?
Fe1 C3 1.923(7) . ?
N2 Co1 1.989(5) 7_566 ?
N2 C2 1.159(8) . ?
N8 N9 1.376(7) . ?
N8 C13 1.346(8) . ?
N1 C1 1.161(8) . ?
N9 C15 1.351(8) . ?
N9 B1 1.526(11) . ?
N4 N5 1.365(8) . ?
N4 C5 1.346(9) . ?
N6 N7 1.367(7) . ?
N6 C9 1.350(9) . ?
N15 C42 1.358(9) . ?
N15 C38 1.358(9) . ?
N7 C11 1.346(9) . ?
N7 B1 1.517(11) . ?
N14 C43 1.350(9) . ?
N14 C48 1.348(9) . ?
N5 C7 1.336(10) . ?
N5 B1 1.549(11) . ?
N11 C22 1.359(10) . ?
N11 C26 1.326(9) . ?
N10 C21 1.370(10) . ?
N10 C16 1.328(10) . ?
N3 C3 1.146(9) . ?
C13 C14 1.405(9) . ?
C13 C12 1.485(10) . ?
C42 C43 1.480(9) . ?
C42 C41 1.386(10) . ?
C43 C44 1.374(10) . ?
C9 C8 1.492(10) . ?
C9 C10 1.395(10) . ?
C21 C22 1.477(11) . ?
C21 C20 1.377(11) . ?
C40 C41 1.397(10) . ?
C40 C39 1.372(11) . ?
C40 C37 1.473(11) . ?
C22 C23 1.391(11) . ?
C14 C15 1.333(11) . ?
C5 C4 1.504(10) . ?
C5 C6 1.380(11) . ?
C38 C39 1.368(11) . ?
C48 C47 1.384(10) . ?
C11 C10 1.377(11) . ?
C44 C45 1.401(10) . ?
C45 C47 1.371(11) . ?
C45 C46 1.520(11) . ?
C20 C18 1.373(11) . ?
C16 C17 1.394(12) . ?
C26 C25 1.372(12) . ?
C7 C6 1.391(12) . ?
C18 C17 1.380(12) . ?
C18 C19 1.515(12) . ?
N13 C37 1.245(12) . ?
N13 C36 1.485(12) . ?
C23 C24 1.396(12) . ?
C25 C24 1.345(13) . ?
N12 C27 1.275(15) . ?
N12 C28 1.496(14) . ?
C24 C27 1.474(14) . ?
N16 C49 1.149(18) . ?
C28 C29 1.426(14) . ?
C49 C50 1.48(2) . ?
C35 C36 1.537(16) . ?
C35 C34 1.464(17) . ?
C34 C33 1.543(18) . ?
C33 C32 1.435(19) . ?
C32 C31 1.604(19) . ?
C31 C30 1.463(19) 7_566 ?
C29 C30 1.513(19) . ?
Cl1A Cl1A 0.782(12) 7_556 ?
Cl1A O3A 1.565(16) 7_556 ?
Cl1A O3A 1.305(16) . ?
Cl1A O1A 1.374(14) . ?
Cl1A O1A 1.991(15) 7_556 ?
Cl1A O2 1.704(12) . ?
Cl1A O2 1.255(13) 7_556 ?
O3A Cl1A 1.565(16) 7_556 ?
O1A Cl1A 1.991(15) 7_556 ?
O2 Cl1A 1.255(13) 7_556 ?
Cl1B O1B 1.46(2) 2_656 ?
Cl1B O1B 1.46(2) . ?
Cl1B O4 1.334(13) . ?
Cl1B O4 1.334(13) 2_656 ?
Cl1B O3B 1.73(3) 2_656 ?
Cl1B O3B 1.73(3) . ?
O1B O3B 1.69(3) . ?
C30 C31 1.463(19) 7_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 93.3(2) 7_566 . ?
N2 Co1 N15 88.5(2) 7_566 . ?
N2 Co1 N14 86.0(2) 7_566 . ?
N2 Co1 N11 91.6(2) 7_566 . ?
N2 Co1 N10 171.4(2) 7_566 . ?
N1 Co1 N15 93.8(2) . . ?
N1 Co1 N14 172.3(2) . . ?
N1 Co1 N11 90.6(2) . . ?
N1 Co1 N10 88.7(2) . . ?
N15 Co1 N14 78.5(2) . . ?
N11 Co1 N15 175.5(2) . . ?
N11 Co1 N14 97.0(2) . . ?
N11 Co1 N10 80.0(2) . . ?
N10 Co1 N15 99.7(2) . . ?
N10 Co1 N14 93.1(2) . . ?
N8 Fe1 N4 88.5(2) . . ?
N8 Fe1 N6 88.2(2) . . ?
N4 Fe1 N6 90.1(2) . . ?
C1 Fe1 N8 93.5(2) . . ?
C1 Fe1 N4 93.2(2) . . ?
C1 Fe1 N6 176.3(2) . . ?
C1 Fe1 C3 85.4(3) . . ?
C2 Fe1 N8 178.6(3) . . ?
C2 Fe1 N4 90.2(2) . . ?
C2 Fe1 N6 91.4(2) . . ?
C2 Fe1 C1 87.0(2) . . ?
C2 Fe1 C3 88.4(3) . . ?
C3 Fe1 N8 93.0(2) . . ?
C3 Fe1 N4 178.1(2) . . ?
C3 Fe1 N6 91.2(2) . . ?
C2 N2 Co1 170.6(5) . 7_566 ?
N9 N8 Fe1 116.8(4) . . ?
C13 N8 Fe1 136.8(4) . . ?
C13 N8 N9 106.3(5) . . ?
C1 N1 Co1 173.5(5) . . ?
N8 N9 B1 120.3(5) . . ?
C15 N9 N8 108.9(6) . . ?
C15 N9 B1 130.4(6) . . ?
N5 N4 Fe1 117.9(4) . . ?
C5 N4 Fe1 135.7(5) . . ?
C5 N4 N5 105.9(6) . . ?
N7 N6 Fe1 118.2(4) . . ?
C9 N6 Fe1 135.7(5) . . ?
C9 N6 N7 106.1(5) . . ?
C42 N15 Co1 115.0(4) . . ?
C42 N15 C38 118.1(6) . . ?
C38 N15 Co1 126.4(5) . . ?
N6 N7 B1 119.1(6) . . ?
C11 N7 N6 110.0(6) . . ?
C11 N7 B1 130.9(6) . . ?
C43 N14 Co1 114.7(4) . . ?
C48 N14 Co1 126.0(5) . . ?
C48 N14 C43 117.2(6) . . ?
N4 N5 B1 119.1(6) . . ?
C7 N5 N4 110.2(6) . . ?
C7 N5 B1 130.7(6) . . ?
C22 N11 Co1 115.2(5) . . ?
C26 N11 Co1 126.5(6) . . ?
C26 N11 C22 118.2(7) . . ?
C21 N10 Co1 115.4(5) . . ?
C16 N10 Co1 126.5(6) . . ?
C16 N10 C21 118.1(7) . . ?
N1 C1 Fe1 175.3(5) . . ?
N2 C2 Fe1 177.8(6) . . ?
N8 C13 C14 109.0(6) . . ?
N8 C13 C12 123.4(5) . . ?
C14 C13 C12 127.7(6) . . ?
N3 C3 Fe1 176.0(6) . . ?
N15 C42 C43 114.3(6) . . ?
N15 C42 C41 121.5(6) . . ?
C41 C42 C43 124.1(6) . . ?
N14 C43 C42 114.1(6) . . ?
N14 C43 C44 122.9(6) . . ?
C44 C43 C42 123.0(7) . . ?
N6 C9 C8 124.2(6) . . ?
N6 C9 C10 110.1(6) . . ?
C10 C9 C8 125.6(6) . . ?
N10 C21 C22 113.8(7) . . ?
N10 C21 C20 122.1(7) . . ?
C20 C21 C22 124.2(8) . . ?
C41 C40 C37 121.4(8) . . ?
C39 C40 C41 118.0(7) . . ?
C39 C40 C37 120.5(7) . . ?
N11 C22 C21 115.5(7) . . ?
N11 C22 C23 121.5(7) . . ?
C23 C22 C21 122.9(8) . . ?
C15 C14 C13 106.5(6) . . ?
N4 C5 C4 123.3(6) . . ?
N4 C5 C6 110.8(7) . . ?
C6 C5 C4 125.7(7) . . ?
C42 C41 C40 119.6(7) . . ?
N15 C38 C39 122.2(7) . . ?
C14 C15 N9 109.3(6) . . ?
N14 C48 C47 122.6(7) . . ?
N7 C11 C10 108.5(6) . . ?
C43 C44 C45 119.5(7) . . ?
C38 C39 C40 120.4(7) . . ?
C44 C45 C46 121.1(7) . . ?
C47 C45 C44 117.5(7) . . ?
C47 C45 C46 121.4(7) . . ?
C11 C10 C9 105.3(6) . . ?
C18 C20 C21 119.7(8) . . ?
C45 C47 C48 120.2(7) . . ?
N10 C16 C17 121.8(8) . . ?
N11 C26 C25 123.2(9) . . ?
N5 C7 C6 108.3(7) . . ?
C5 C6 C7 104.8(7) . . ?
C20 C18 C17 118.2(8) . . ?
C20 C18 C19 121.5(8) . . ?
C17 C18 C19 120.4(8) . . ?
C37 N13 C36 116.3(9) . . ?
C22 C23 C24 117.7(9) . . ?
C24 C25 C26 119.1(9) . . ?
C27 N12 C28 116.5(10) . . ?
C23 C24 C27 120.3(10) . . ?
C25 C24 C23 120.2(9) . . ?
C25 C24 C27 119.3(9) . . ?
C18 C17 C16 120.1(8) . . ?
N13 C37 C40 121.6(9) . . ?
N12 C27 C24 120.3(10) . . ?
N9 B1 N5 107.2(6) . . ?
N7 B1 N9 108.3(7) . . ?
N7 B1 N5 107.6(6) . . ?
C29 C28 N12 107.2(12) . . ?
N16 C49 C50 172.4(18) . . ?
C34 C35 C36 114.7(11) . . ?
N13 C36 C35 110.7(9) . . ?
C35 C34 C33 113.4(12) . . ?
C32 C33 C34 111.5(12) . . ?
C33 C32 C31 116.2(13) . . ?
C30 C31 C32 115.3(14) 7_566 . ?
C28 C29 C30 106.7(12) . . ?
Cl1A Cl1A O3A 56.3(13) 7_556 7_556 ?
Cl1A Cl1A O3A 93.8(16) 7_556 . ?
Cl1A Cl1A O1A 30.4(10) 7_556 7_556 ?
Cl1A Cl1A O1A 132.8(15) 7_556 . ?
Cl1A Cl1A O2 43.3(10) 7_556 . ?
Cl1A Cl1A O2 111.3(12) 7_556 7_556 ?
O3A Cl1A O3A 150.1(6) . 7_556 ?
O3A Cl1A O1A 72.5(6) 7_556 7_556 ?
O3A Cl1A O1A 105.3(8) . . ?
O3A Cl1A O1A 81.0(8) . 7_556 ?
O3A Cl1A O2 82.2(9) . . ?
O3A Cl1A O2 75.5(7) 7_556 . ?
O1A Cl1A O3A 96.9(8) . 7_556 ?
O1A Cl1A O1A 163.2(6) . 7_556 ?
O1A Cl1A O2 96.5(8) . . ?
O2 Cl1A O3A 89.6(8) 7_556 7_556 ?
O2 Cl1A O3A 103.0(9) 7_556 . ?
O2 Cl1A O1A 105.7(10) 7_556 . ?
O2 Cl1A O1A 87.5(7) 7_556 7_556 ?
O2 Cl1A O1A 68.7(6) . 7_556 ?
O2 Cl1A O2 154.7(5) 7_556 . ?
Cl1A O3A Cl1A 29.9(6) . 7_556 ?
Cl1A O1A Cl1A 16.8(6) . 7_556 ?
Cl1A O2 Cl1A 25.3(5) 7_556 . ?
O1B Cl1B O1B 81.1(19) . 2_656 ?
O1B Cl1B O3B 117.1(14) 2_656 . ?
O1B Cl1B O3B 63.4(12) . . ?
O1B Cl1B O3B 117.1(13) . 2_656 ?
O1B Cl1B O3B 63.4(12) 2_656 2_656 ?
O4 Cl1B O1B 95.8(11) . . ?
O4 Cl1B O1B 131.2(12) 2_656 . ?
O4 Cl1B O1B 131.2(12) . 2_656 ?
O4 Cl1B O1B 95.8(11) 2_656 2_656 ?
O4 Cl1B O4 120.1(17) . 2_656 ?
O4 Cl1B O3B 103.9(11) . . ?
O4 Cl1B O3B 75.8(10) 2_656 . ?
O4 Cl1B O3B 103.9(11) 2_656 2_656 ?
O4 Cl1B O3B 75.8(10) . 2_656 ?
O3B Cl1B O3B 179.4(18) 2_656 . ?
Cl1B O1B O3B 66.3(13) . . ?
O1B O3B Cl1B 50.3(12) . . ?
C31 C30 C29 113.8(13) 7_566 . ?

_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 0.196 0.250 13.6 0.5 ?
2 0.000 0.323 0.750 118.6 27.9 CH3CN?
3 0.000 0.677 0.250 118.6 27.8 ?
4 0.000 0.804 0.750 13.6 0.4 ?
5 0.166 0.078 0.174 10.9 0.0 ?
6 0.166 0.922 0.674 10.9 0.0 ?
7 0.334 0.422 0.826 10.9 0.0 ?
8 0.334 0.578 0.326 10.9 0.0 ?
9 0.500 0.177 0.250 118.6 27.8 ?
10 0.500 0.823 0.750 118.6 27.9 ?
11 0.500 0.304 0.750 13.6 0.4 ?
12 0.500 0.696 0.250 13.6 0.5 ?
13 0.666 0.422 0.674 10.9 0.0 ?
14 0.666 0.578 0.174 10.9 0.0 ?
15 0.834 0.078 0.326 10.9 0.0 ?
16 0.834 0.922 0.826 10.9 0.0 ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2014190'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_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         
'C106 H128 B2 Co2 Fe2 N30, 2(Cl O4), 5(C2 H3 N)'
_chemical_formula_sum            'C116 H143 B2 Cl2 Co2 Fe2 N35 O8'
_chemical_formula_weight         2477.73
_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                   14.0286(7)
_cell_length_b                   15.5718(8)
_cell_length_c                   16.0029(8)
_cell_angle_alpha                73.466(2)
_cell_angle_beta                 74.402(2)
_cell_angle_gamma                70.073(2)
_cell_volume                     3092.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.491
_cell_measurement_theta_min      2.585
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1174 before and 0.0775 after correction. The Ratio of minimum to maximum transmission is 0.7477. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      99.72
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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                9247
_reflns_number_total             12701
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.899
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         12701
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.051
_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)+(0.1006P)²+11.2463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2349
_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
2. Restrained distances
 C57A_$1-N17A
 1.2 with sigma of 0.02
 C57A_$1-C56A_$1
 1.5 with sigma of 0.02
 C58B-C59
 1.5 with sigma of 0.02
 N18-C59
 1.2 with sigma of 0.02
 C59-C58A
 1.5 with sigma of 0.02
 C36-C35
 1.5 with sigma of 0.02
 C36-C37
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C39 \\sim
C38 \\sim C40 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: N17A(0.5) C57A(0.5) C56A(0.5) H56a(0.5) H56b(0.5) H56c(0.5)
 C58B(0.5) H58a(0.5) H58b(0.5) H58c(0.5) C58A(0.5) H58d(0.5) H58e(0.5) H58f(0.5)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C41(H41a,H41b), C31(H31a,H31b), C39(H39a,H39b), C38(H38a,
 H38b), C33(H33a,H33b), C36(H36a,H36b), C34(H34a,H34b), C35(H35a,H35b),
 C32(H32a,H32b), C37(H37a,H37b)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C29(H29), C46(H46), C52(H52), C26(H26), C16(H16), C53(H53),
 C19(H19), C6(H6), C49(H49), C28(H28), C20(H20), C43(H43), C44(H44), C11(H11),
 C42(H42), C30(H30)
5.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C4(H4a,H4b,H4c), C9(H9a,H9b,H9c), C8(H8a,H8b,H8c),
 C18(H18a,H18b,H18c), C24(H24a,H24b,H24c), C51(H51a,H51b,H51c), C13(H13a,H13b,
 H13c), C54(H54a,H54b,H54c), C56A(H56a,H56b,H56c), C58B(H58a,H58b,H58c),
 C58A(H58d,H58e,H58f)
;
_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 0.51716(5) 0.65551(4) 0.60842(4) 0.02517(17) Uani 1 1 d . . . . .
Fe1 Fe 0.36226(5) 0.38673(5) 0.71039(4) 0.02668(18) Uani 1 1 d . . . . .
Cl1 Cl 0.26345(11) 0.12442(9) 0.29751(8) 0.0384(3) Uani 1 1 d . . . . .
N9 N 0.3224(3) 0.2980(3) 0.8970(2) 0.0306(9) Uani 1 1 d . . . . .
N10 N 0.5525(3) 0.7811(3) 0.5405(3) 0.0305(9) Uani 1 1 d . . . . .
N4 N 0.4892(3) 0.2843(3) 0.7380(3) 0.0314(9) Uani 1 1 d . . . . .
N11 N 0.3812(3) 0.7356(3) 0.5637(2) 0.0293(9) Uani 1 1 d . . . . .
O4 O 0.2357(4) 0.2245(3) 0.2753(3) 0.0511(11) Uani 1 1 d . . . . .
O2 O 0.2162(3) 0.0912(3) 0.2495(3) 0.0478(10) Uani 1 1 d . . . . .
N8 N 0.3198(3) 0.3835(3) 0.8411(3) 0.0283(8) Uani 1 1 d . . . . .
N1 N 0.4631(3) 0.5435(3) 0.6662(3) 0.0290(9) Uani 1 1 d . . . . .
N15 N 0.3451(3) 0.4073(3) 0.3441(3) 0.0353(10) Uani 1 1 d . . . . .
N5 N 0.4773(3) 0.2081(3) 0.8047(3) 0.0354(10) Uani 1 1 d . . . . .
N2 N 0.4277(3) 0.3849(3) 0.5116(3) 0.0295(9) Uani 1 1 d . . . . .
N14 N 0.5191(3) 0.3007(3) 0.2716(3) 0.0346(10) Uani 1 1 d . . . . .
N6 N 0.2854(3) 0.2910(3) 0.7271(3) 0.0336(9) Uani 1 1 d . . . . .
N7 N 0.3016(4) 0.2143(3) 0.7965(3) 0.0390(10) Uani 1 1 d . . . . .
C22 C 0.5073(4) 0.9156(3) 0.4249(3) 0.0351(11) Uani 1 1 d . . . . .
H22 H 0.4594 0.9541 0.3877 0.042 Uiso 1 1 calc R . . . .
C17 C 0.2804(4) 0.3089(4) 0.9812(3) 0.0329(11) Uani 1 1 d . . . . .
C47 C 0.3423(4) 0.3839(3) 0.2693(3) 0.0322(11) Uani 1 1 d . . . . .
O1 O 0.2272(5) 0.0950(3) 0.3914(3) 0.0704(15) Uani 1 1 d . . . . .
C29 C 0.2923(4) 0.7123(4) 0.5845(3) 0.0340(11) Uani 1 1 d . . . . .
H29 H 0.2881 0.6558 0.6262 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4862(4) 0.8379(3) 0.4872(3) 0.0302(10) Uani 1 1 d . . . . .
C1 C 0.4276(4) 0.4819(3) 0.6861(3) 0.0264(9) Uani 1 1 d . . . . .
C25 C 0.3875(4) 0.8150(3) 0.5039(3) 0.0299(10) Uani 1 1 d . . . . .
O3 O 0.3730(4) 0.0872(4) 0.2764(4) 0.0712(14) Uani 1 1 d . . . . .
C14 C 0.2655(4) 0.5502(4) 0.8573(3) 0.0367(11) Uani 1 1 d . . . . .
H14A H 0.3335 0.5605 0.8317 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.2318 0.5831 0.9061 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.2230 0.5739 0.8116 0.055 Uiso 1 1 calc GR . . . .
N3 N 0.1680(3) 0.5487(3) 0.6736(3) 0.0444(12) Uani 1 1 d . . . . .
C46 C 0.2544(4) 0.4185(4) 0.2332(4) 0.0384(12) Uani 1 1 d . . . . .
H46 H 0.2542 0.4014 0.1808 0.046 Uiso 1 1 calc R . . . .
C50 C 0.5452(4) 0.2316(4) 0.1209(4) 0.0410(13) Uani 1 1 d . . . . .
C15 C 0.2782(4) 0.4482(3) 0.8918(3) 0.0279(10) Uani 1 1 d . . . . .
C52 C 0.6263(5) 0.2134(4) 0.1634(4) 0.0442(14) Uani 1 1 d . . . . .
H52 H 0.6931 0.1769 0.1407 0.053 Uiso 1 1 calc R . . . .
C5 C 0.5913(4) 0.2672(4) 0.7042(3) 0.0340(11) Uani 1 1 d . . . . .
C7 C 0.5698(4) 0.1441(4) 0.8108(3) 0.0402(13) Uani 1 1 d . . . . .
C2 C 0.4033(4) 0.3863(3) 0.5863(3) 0.0274(10) Uani 1 1 d . . . . .
N13 N 0.0707(4) 0.5053(4) 0.1608(4) 0.0535(13) Uani 1 1 d . . . . .
C26 C 0.3052(4) 0.8726(4) 0.4627(3) 0.0358(11) Uani 1 1 d . . . . .
H26 H 0.3116 0.9280 0.4200 0.043 Uiso 1 1 calc R . . . .
C48 C 0.4398(4) 0.3221(3) 0.2301(3) 0.0337(11) Uani 1 1 d . . . . .
C16 C 0.2525(4) 0.4029(4) 0.9802(3) 0.0334(11) Uani 1 1 d . . . . .
H16 H 0.2217 0.4315 1.0298 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2205(4) 0.2806(4) 0.6855(3) 0.0407(13) Uani 1 1 d . . . . .
C53 C 0.6116(4) 0.2473(3) 0.2377(4) 0.0416(13) Uani 1 1 d . . . . .
H53 H 0.6684 0.2327 0.2660 0.050 Uiso 1 1 calc R . . . .
C21 C 0.5973(4) 0.9364(4) 0.4173(3) 0.0358(11) Uani 1 1 d . . . . .
C3 C 0.2396(4) 0.4873(4) 0.6872(3) 0.0323(11) Uani 1 1 d . . . . .
C4 C 0.6374(4) 0.3360(4) 0.6337(3) 0.0378(12) Uani 1 1 d . . . . .
H4A H 0.6019 0.3568 0.5833 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.7109 0.3063 0.6139 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.6296 0.3899 0.6576 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.6395(4) 0.8022(4) 0.5347(3) 0.0373(12) Uani 1 1 d . . . . .
H19 H 0.6859 0.7634 0.5731 0.045 Uiso 1 1 calc R . . . .
C27 C 0.2145(4) 0.8484(4) 0.4844(3) 0.0380(12) Uani 1 1 d . . . . .
C6 C 0.6428(4) 0.1800(4) 0.7481(3) 0.0411(13) Uani 1 1 d . . . . .
H6 H 0.7151 0.1505 0.7369 0.049 Uiso 1 1 calc R . . . .
C49 C 0.4506(4) 0.2883(3) 0.1562(3) 0.0372(12) Uani 1 1 d . . . . .
H49 H 0.3927 0.3039 0.1290 0.045 Uiso 1 1 calc R . . . .
C9 C 0.1843(4) 0.3485(5) 0.6050(4) 0.0436(14) Uani 1 1 d . . . . .
H9A H 0.1614 0.4122 0.6151 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.1266 0.3343 0.5937 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.2411 0.3433 0.5536 0.065 Uiso 1 1 calc GR . . . .
C28 C 0.2071(4) 0.7673(4) 0.5474(4) 0.0393(12) Uani 1 1 d . . . . .
H28 H 0.1448 0.7500 0.5646 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5833(5) 0.0515(4) 0.8754(4) 0.0501(15) Uani 1 1 d . . . . .
H8A H 0.5556 0.0618 0.9360 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.6569 0.0173 0.8697 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.5461 0.0151 0.8626 0.075 Uiso 1 1 calc GR . . . .
C20 C 0.6634(4) 0.8790(4) 0.4744(4) 0.0406(12) Uani 1 1 d . . . . .
H20 H 0.7254 0.8923 0.4721 0.049 Uiso 1 1 calc R . . . .
C12 C 0.2466(5) 0.1575(4) 0.7971(4) 0.0463(15) Uani 1 1 d . . . . .
C18 C 0.2654(4) 0.2288(4) 1.0568(3) 0.0409(13) Uani 1 1 d . . . . .
H18A H 0.2229 0.1976 1.0436 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.2308 0.2523 1.1112 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.3328 0.1842 1.0651 0.061 Uiso 1 1 calc GR . . . .
N12 N 0.0452(4) 0.8920(4) 0.4519(4) 0.0601(15) Uani 1 1 d . . . . .
C43 C 0.2605(4) 0.4657(4) 0.3823(4) 0.0451(14) Uani 1 1 d . . . . .
H43 H 0.2624 0.4828 0.4342 0.054 Uiso 1 1 calc R . . . .
C40 C -0.0035(5) 0.6252(5) 0.0434(5) 0.0549(15) Uani 1 1 d . U . . .
H40A H -0.0639 0.6513 0.0137 0.066 Uiso 1 1 calc R . . . .
H40B H 0.0573 0.5973 0.0010 0.066 Uiso 1 1 calc R . . . .
C44 C 0.1703(5) 0.5019(4) 0.3482(4) 0.0544(17) Uani 1 1 d . . . . .
H44 H 0.1115 0.5431 0.3766 0.065 Uiso 1 1 calc R . . . .
C24 C 0.6224(5) 1.0197(4) 0.3501(4) 0.0480(14) Uani 1 1 d . . . . .
H24A H 0.6623 1.0005 0.2946 0.072 Uiso 1 1 calc GR . . . .
H24B H 0.6630 1.0446 0.3733 0.072 Uiso 1 1 calc GR . . . .
H24C H 0.5581 1.0681 0.3388 0.072 Uiso 1 1 calc GR . . . .
C45 C 0.1665(4) 0.4779(4) 0.2728(4) 0.0488(15) Uani 1 1 d . . . . .
C51 C 0.5568(5) 0.1902(5) 0.0437(5) 0.0577(17) Uani 1 1 d . . . . .
H51A H 0.6290 0.1767 0.0126 0.087 Uiso 1 1 calc GR . . . .
H51B H 0.5125 0.2347 0.0029 0.087 Uiso 1 1 calc GR . . . .
H51C H 0.5366 0.1322 0.0651 0.087 Uiso 1 1 calc GR . . . .
C11 C 0.1954(5) 0.1973(5) 0.7276(4) 0.0533(17) Uani 1 1 d . . . . .
H11 H 0.1513 0.1729 0.7112 0.064 Uiso 1 1 calc R . . . .
B1 B 0.3685(5) 0.2091(4) 0.8595(4) 0.0376(13) Uani 1 1 d . . . . .
H1 H 0.3711 0.1520 0.9084 0.045 Uiso 1 1 calc R . . . .
C41 C -0.0237(5) 0.5518(5) 0.1240(5) 0.0589(17) Uani 1 1 d . U . . .
H41A H -0.0799 0.5807 0.1689 0.071 Uiso 1 1 calc R . . . .
H41B H -0.0455 0.5054 0.1079 0.071 Uiso 1 1 calc R . . . .
C42 C 0.0724(5) 0.5163(5) 0.2335(5) 0.0595(18) Uani 1 1 d . . . . .
H42 H 0.0108 0.5508 0.2657 0.071 Uiso 1 1 calc R . . . .
C13 C 0.2485(7) 0.0678(5) 0.8651(4) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.3192 0.0260 0.8603 0.101 Uiso 1 1 calc GR . . . .
H13B H 0.2031 0.0376 0.8547 0.101 Uiso 1 1 calc GR . . . .
H13C H 0.2243 0.0813 0.9247 0.101 Uiso 1 1 calc GR . . . .
C30 C 0.1276(5) 0.9106(4) 0.4383(4) 0.0502(15) Uani 1 1 d . . . . .
H30 H 0.1362 0.9663 0.3972 0.060 Uiso 1 1 calc R . . . .
C31 C -0.0319(6) 0.9588(7) 0.3968(7) 0.089(3) Uani 1 1 d . U . . .
H31A H -0.0986 0.9804 0.4364 0.107 Uiso 1 1 calc R . . . .
H31B H -0.0075 1.0141 0.3642 0.107 Uiso 1 1 calc R . . . .
N16 N 0.8587(7) 0.1731(9) 0.2350(6) 0.124(4) Uani 1 1 d . . . . .
C55 C 0.9150(8) 0.2127(10) 0.2327(6) 0.107(5) Uani 1 1 d . . . . .
C39 C 0.0167(8) 0.7037(6) 0.0710(7) 0.090(2) Uani 1 1 d . U . . .
H39A H -0.0414 0.7243 0.1189 0.108 Uiso 1 1 calc R . . . .
H39B H 0.0797 0.6758 0.0973 0.108 Uiso 1 1 calc R . . . .
C54 C 0.9876(7) 0.2670(8) 0.2256(6) 0.111(4) Uani 1 1 d . . . . .
H54A H 1.0176 0.2864 0.1629 0.167 Uiso 1 1 calc GR . . . .
H54B H 1.0429 0.2277 0.2582 0.167 Uiso 1 1 calc GR . . . .
H54C H 0.9500 0.3224 0.2509 0.167 Uiso 1 1 calc GR . . . .
C38 C 0.0291(9) 0.7834(6) 0.0071(8) 0.100(3) Uani 1 1 d . U . . .
H38A H -0.0351 0.8122 -0.0173 0.119 Uiso 1 1 calc R . . . .
H38B H 0.0850 0.7620 -0.0419 0.119 Uiso 1 1 calc R . . . .
C33 C 0.0390(8) 0.8780(10) 0.2642(8) 0.126(3) Uani 1 1 d . U . . .
H33A H 0.0195 0.8330 0.2438 0.152 Uiso 1 1 calc R . . . .
H33B H 0.1020 0.8437 0.2897 0.152 Uiso 1 1 calc R . . . .
C36 C 0.1385(9) 0.8356(8) 0.0718(8) 0.112(3) Uani 1 1 d D U . . .
H36A H 0.2032 0.8179 0.0285 0.135 Uiso 1 1 calc R . . . .
H36B H 0.1357 0.7805 0.1210 0.135 Uiso 1 1 calc R . . . .
C34 C 0.0626(9) 0.9555(10) 0.1844(9) 0.123(3) Uani 1 1 d . U . . .
H34A H -0.0021 0.9939 0.1631 0.148 Uiso 1 1 calc R . . . .
H34B H 0.0890 0.9966 0.2038 0.148 Uiso 1 1 calc R . . . .
C35 C 0.1404(9) 0.9174(8) 0.1093(8) 0.107(3) Uani 1 1 d D U . . .
H35A H 0.2085 0.8981 0.1267 0.128 Uiso 1 1 calc R . . . .
H35B H 0.1407 0.9712 0.0583 0.128 Uiso 1 1 calc R . . . .
C32 C -0.0472(7) 0.9172(9) 0.3350(8) 0.114(3) Uani 1 1 d . U . . .
H32A H -0.1013 0.9646 0.3040 0.137 Uiso 1 1 calc R . . . .
H32B H -0.0770 0.8657 0.3702 0.137 Uiso 1 1 calc R . . . .
C37 C 0.0531(10) 0.8602(8) 0.0299(8) 0.116(3) Uani 1 1 d D U . . .
H37A H 0.0645 0.9069 -0.0256 0.139 Uiso 1 1 calc R . . . .
H37B H -0.0090 0.8916 0.0690 0.139 Uiso 1 1 calc R . . . .
N17A N 0.4849(11) 0.4968(11) -0.0186(9) 0.075(4) Uiso 0.5 1 d D . P A 2
C57A C 0.5558(12) 0.4590(10) -0.0401(9) 0.065(4) Uiso 0.5 1 d D . P . .
C56A C 0.5752(18) 0.4150(16) -0.1138(13) 0.110(7) Uiso 0.5 1 d D . P A .
H56A H 0.5284 0.3764 -0.1009 0.165 Uiso 0.5 1 calc GR . P . .
H56B H 0.6469 0.3756 -0.1225 0.165 Uiso 0.5 1 calc GR . P . .
H56C H 0.5635 0.4632 -0.1678 0.165 Uiso 0.5 1 calc GR . P . .
N18 N 0.0521(13) 0.2963(11) 0.4270(12) 0.193(6) Uiso 1 1 d D . . . .
C58B C -0.0436(14) 0.4237(11) 0.4664(12) 0.077(4) Uiso 0.5 1 d D . P B 2
H58A H -0.0002 0.4480 0.4870 0.115 Uiso 0.5 1 calc GR . P B 2
H58B H -0.1162 0.4488 0.4930 0.115 Uiso 0.5 1 calc GR . P B 2
H58C H -0.0348 0.4426 0.4016 0.115 Uiso 0.5 1 calc GR . P B 2
C59 C -0.0145(18) 0.3250(14) 0.4919(15) 0.226(10) Uiso 1 1 d D . . . .
C58A C -0.064(2) 0.3071(18) 0.5811(15) 0.124(8) Uiso 0.5 1 d D . P B 1
H58D H -0.0859 0.2507 0.5940 0.186 Uiso 0.5 1 calc GR . P B 1
H58E H -0.1238 0.3604 0.5924 0.186 Uiso 0.5 1 calc GR . P B 1
H58F H -0.0152 0.2977 0.6194 0.186 Uiso 0.5 1 calc GR . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N10 2.100(4) . ?
Co1 N11 2.077(4) . ?
Co1 N1 2.019(4) . ?
Co1 N15 2.084(5) 2_666 ?
Co1 N2 2.058(4) 2_666 ?
Co1 N14 2.096(5) 2_666 ?
Fe1 N4 1.999(4) . ?
Fe1 N8 2.006(4) . ?
Fe1 N6 2.042(4) . ?
Fe1 C1 1.895(5) . ?
Fe1 C2 1.915(5) . ?
Fe1 C3 1.930(5) . ?
Cl1 O4 1.433(4) . ?
Cl1 O2 1.425(4) . ?
Cl1 O1 1.443(5) . ?
Cl1 O3 1.427(5) . ?
N9 N8 1.370(5) . ?
N9 C17 1.353(6) . ?
N9 B1 1.533(7) . ?
N10 C23 1.345(6) . ?
N10 C19 1.343(7) . ?
N4 N5 1.376(5) . ?
N4 C5 1.350(7) . ?
N11 C29 1.346(6) . ?
N11 C25 1.345(6) . ?
N8 C15 1.350(6) . ?
N1 C1 1.157(6) . ?
N15 Co1 2.084(5) 2_666 ?
N15 C47 1.361(7) . ?
N15 C43 1.342(7) . ?
N5 C7 1.349(7) . ?
N5 B1 1.540(7) . ?
N2 Co1 2.058(4) 2_666 ?
N2 C2 1.156(6) . ?
N14 Co1 2.096(5) 2_666 ?
N14 C48 1.345(7) . ?
N14 C53 1.346(7) . ?
N6 N7 1.381(6) . ?
N6 C10 1.337(7) . ?
N7 C12 1.353(7) . ?
N7 B1 1.522(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(7) . ?
C22 C21 1.373(8) . ?
C17 C16 1.376(7) . ?
C17 C18 1.499(7) . ?
C47 C46 1.377(8) . ?
C47 C48 1.476(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(7) . ?
C23 C25 1.483(7) . ?
C25 C26 1.392(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.490(7) . ?
N3 C3 1.147(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(8) . ?
C50 C52 1.386(9) . ?
C50 C49 1.394(8) . ?
C50 C51 1.496(9) . ?
C15 C16 1.400(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(8) . ?
C5 C4 1.493(7) . ?
C5 C6 1.387(7) . ?
C7 C6 1.373(8) . ?
C7 C8 1.501(7) . ?
N13 C41 1.466(8) . ?
N13 C42 1.231(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(8) . ?
C48 C49 1.379(8) . ?
C16 H16 0.9500 . ?
C10 C9 1.498(8) . ?
C10 C11 1.395(8) . ?
C53 H53 0.9500 . ?
C21 C20 1.387(8) . ?
C21 C24 1.508(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.384(7) . ?
C27 C28 1.389(8) . ?
C27 C30 1.496(7) . ?
C6 H6 0.9500 . ?
C49 H49 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C28 H28 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C20 H20 0.9500 . ?
C12 C11 1.368(9) . ?
C12 C13 1.504(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N12 C30 1.234(8) . ?
N12 C31 1.501(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.495(9) . ?
C40 C39 1.543(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C45 C42 1.480(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C11 H11 0.9500 . ?
B1 H1 1.0000 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.420(12) . ?
N16 C55 1.144(18) . ?
C55 C54 1.495(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.396(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.506(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.538(16) . ?
C33 C32 1.507(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.565(12) . ?
C36 C37 1.416(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.498(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N17A N17A 0.86(2) 2_665 ?
N17A C57A 0.992(19) . ?
N17A C57A 1.223(15) 2_665 ?
C57A N17A 1.223(15) 2_665 ?
C57A C56A 1.447(16) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
N18 C59 1.268(16) . ?
C58B H58A 0.9800 . ?
C58B H58B 0.9800 . ?
C58B H58C 0.9800 . ?
C58B C59 1.414(16) . ?
C59 C58A 1.403(17) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Co1 N10 78.24(16) . . ?
N11 Co1 N15 171.88(17) . 2_666 ?
N11 Co1 N14 97.35(16) . 2_666 ?
N1 Co1 N10 171.23(16) . . ?
N1 Co1 N11 93.05(16) . . ?
N1 Co1 N15 93.56(16) . 2_666 ?
N1 Co1 N2 92.67(16) . 2_666 ?
N1 Co1 N14 92.60(15) . 2_666 ?
N15 Co1 N10 95.21(16) 2_666 . ?
N15 Co1 N14 77.66(17) 2_666 2_666 ?
N2 Co1 N10 86.08(16) 2_666 . ?
N2 Co1 N11 88.20(16) 2_666 . ?
N2 Co1 N15 96.18(17) 2_666 2_666 ?
N2 Co1 N14 172.13(16) 2_666 2_666 ?
N14 Co1 N10 89.58(15) 2_666 . ?
N4 Fe1 N8 86.96(16) . . ?
N4 Fe1 N6 90.72(18) . . ?
N8 Fe1 N6 89.20(16) . . ?
C1 Fe1 N4 93.29(18) . . ?
C1 Fe1 N8 94.29(18) . . ?
C1 Fe1 N6 174.82(18) . . ?
C1 Fe1 C2 86.98(19) . . ?
C1 Fe1 C3 85.8(2) . . ?
C2 Fe1 N4 92.11(18) . . ?
C2 Fe1 N8 178.47(18) . . ?
C2 Fe1 N6 89.60(18) . . ?
C2 Fe1 C3 89.6(2) . . ?
C3 Fe1 N4 178.0(2) . . ?
C3 Fe1 N8 91.32(18) . . ?
C3 Fe1 N6 90.30(19) . . ?
O4 Cl1 O1 108.5(3) . . ?
O2 Cl1 O4 110.2(3) . . ?
O2 Cl1 O1 109.0(3) . . ?
O2 Cl1 O3 109.5(3) . . ?
O3 Cl1 O4 109.8(3) . . ?
O3 Cl1 O1 109.8(3) . . ?
N8 N9 B1 119.8(4) . . ?
C17 N9 N8 109.9(4) . . ?
C17 N9 B1 130.2(4) . . ?
C23 N10 Co1 113.7(3) . . ?
C19 N10 Co1 126.9(3) . . ?
C19 N10 C23 118.5(4) . . ?
N5 N4 Fe1 118.1(3) . . ?
C5 N4 Fe1 135.4(3) . . ?
C5 N4 N5 106.5(4) . . ?
C29 N11 Co1 126.3(3) . . ?
C25 N11 Co1 114.9(3) . . ?
C25 N11 C29 118.7(4) . . ?
N9 N8 Fe1 117.2(3) . . ?
C15 N8 Fe1 135.4(3) . . ?
C15 N8 N9 107.1(4) . . ?
C1 N1 Co1 168.7(4) . . ?
C47 N15 Co1 115.8(3) . 2_666 ?
C43 N15 Co1 125.4(4) . 2_666 ?
C43 N15 C47 118.8(5) . . ?
N4 N5 B1 118.8(4) . . ?
C7 N5 N4 110.0(4) . . ?
C7 N5 B1 131.1(4) . . ?
C2 N2 Co1 164.7(4) . 2_666 ?
C48 N14 Co1 115.8(3) . 2_666 ?
C48 N14 C53 118.4(5) . . ?
C53 N14 Co1 125.5(4) . 2_666 ?
N7 N6 Fe1 117.2(3) . . ?
C10 N6 Fe1 136.1(4) . . ?
C10 N6 N7 106.7(4) . . ?
N6 N7 B1 118.8(4) . . ?
C12 N7 N6 109.6(5) . . ?
C12 N7 B1 131.5(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(5) . . ?
N9 C17 C16 107.5(4) . . ?
N9 C17 C18 122.7(5) . . ?
C16 C17 C18 129.8(5) . . ?
N15 C47 C46 121.2(5) . . ?
N15 C47 C48 115.0(5) . . ?
C46 C47 C48 123.8(5) . . ?
N11 C29 H29 118.8 . . ?
N11 C29 C28 122.5(5) . . ?
C28 C29 H29 118.8 . . ?
N10 C23 C22 121.8(5) . . ?
N10 C23 C25 115.1(4) . . ?
C22 C23 C25 123.1(4) . . ?
N1 C1 Fe1 174.8(4) . . ?
N11 C25 C23 115.5(4) . . ?
N11 C25 C26 121.7(5) . . ?
C26 C25 C23 122.8(4) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C47 C46 H46 119.8 . . ?
C47 C46 C45 120.4(6) . . ?
C45 C46 H46 119.8 . . ?
C52 C50 C49 116.1(5) . . ?
C52 C50 C51 122.4(5) . . ?
C49 C50 C51 121.5(6) . . ?
N8 C15 C14 124.4(4) . . ?
N8 C15 C16 108.7(4) . . ?
C16 C15 C14 126.9(4) . . ?
C50 C52 H52 119.5 . . ?
C53 C52 C50 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
N4 C5 C4 123.3(4) . . ?
N4 C5 C6 109.0(5) . . ?
C6 C5 C4 127.6(5) . . ?
N5 C7 C6 107.3(4) . . ?
N5 C7 C8 123.4(5) . . ?
C6 C7 C8 129.4(5) . . ?
N2 C2 Fe1 179.0(4) . . ?
C42 N13 C41 118.8(6) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 H26 120.4 . . ?
N14 C48 C47 115.1(5) . . ?
N14 C48 C49 121.7(5) . . ?
C49 C48 C47 123.3(5) . . ?
C17 C16 C15 106.8(4) . . ?
C17 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
N6 C10 C9 123.8(5) . . ?
N6 C10 C11 109.3(5) . . ?
C11 C10 C9 126.9(5) . . ?
N14 C53 C52 121.9(6) . . ?
N14 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C22 C21 C20 117.6(5) . . ?
C22 C21 C24 121.2(5) . . ?
C20 C21 C24 121.2(5) . . ?
N3 C3 Fe1 178.2(5) . . ?
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 . . ?
N10 C19 H19 119.1 . . ?
N10 C19 C20 121.8(5) . . ?
C20 C19 H19 119.1 . . ?
C26 C27 C28 119.1(5) . . ?
C26 C27 C30 118.4(5) . . ?
C28 C27 C30 122.5(5) . . ?
C5 C6 H6 126.4 . . ?
C7 C6 C5 107.2(5) . . ?
C7 C6 H6 126.4 . . ?
C50 C49 H49 119.6 . . ?
C48 C49 C50 120.8(5) . . ?
C48 C49 H49 119.6 . . ?
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 . . ?
C29 C28 C27 118.7(5) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
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 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
N7 C12 C11 107.6(5) . . ?
N7 C12 C13 122.1(6) . . ?
C11 C12 C13 130.3(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 . . ?
C30 N12 C31 115.7(7) . . ?
N15 C43 H43 119.1 . . ?
N15 C43 C44 121.9(6) . . ?
C44 C43 H43 119.1 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C41 C40 C39 109.4(7) . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44 120.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C46 C45 C42 120.6(6) . . ?
C44 C45 C46 118.1(6) . . ?
C44 C45 C42 121.3(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C10 C11 H11 126.6 . . ?
C12 C11 C10 106.9(5) . . ?
C12 C11 H11 126.6 . . ?
N9 B1 N5 108.8(4) . . ?
N9 B1 H1 110.9 . . ?
N5 B1 H1 110.9 . . ?
N7 B1 N9 107.6(4) . . ?
N7 B1 N5 107.6(4) . . ?
N7 B1 H1 110.9 . . ?
N13 C41 C40 109.3(5) . . ?
N13 C41 H41A 109.8 . . ?
N13 C41 H41B 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
N13 C42 C45 122.6(6) . . ?
N13 C42 H42 118.7 . . ?
C45 C42 H42 118.7 . . ?
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 . . ?
C27 C30 H30 118.9 . . ?
N12 C30 C27 122.2(6) . . ?
N12 C30 H30 118.9 . . ?
N12 C31 H31A 109.2 . . ?
N12 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 N12 112.1(7) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
N16 C55 C54 177.3(11) . . ?
C40 C39 H39A 107.5 . . ?
C40 C39 H39B 107.5 . . ?
H39A C39 H39B 107.0 . . ?
C38 C39 C40 119.2(8) . . ?
C38 C39 H39A 107.5 . . ?
C38 C39 H39B 107.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C39 C38 H38A 107.0 . . ?
C39 C38 H38B 107.0 . . ?
C39 C38 C37 121.2(9) . . ?
H38A C38 H38B 106.8 . . ?
C37 C38 H38A 107.0 . . ?
C37 C38 H38B 107.0 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.7(12) . . ?
H36A C36 H36B 107.9 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C37 C36 C35 112.2(10) . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 112.5(11) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C36 C35 H35A 106.0 . . ?
C36 C35 H35B 106.0 . . ?
C34 C35 C36 125.1(10) . . ?
C34 C35 H35A 106.0 . . ?
C34 C35 H35B 106.0 . . ?
H35A C35 H35B 106.3 . . ?
C31 C32 C33 122.7(9) . . ?
C31 C32 H32A 106.6 . . ?
C31 C32 H32B 106.6 . . ?
C33 C32 H32A 106.6 . . ?
C33 C32 H32B 106.6 . . ?
H32A C32 H32B 106.6 . . ?
C38 C37 H37A 107.8 . . ?
C38 C37 H37B 107.8 . . ?
C36 C37 C38 118.0(9) . . ?
C36 C37 H37A 107.8 . . ?
C36 C37 H37B 107.8 . . ?
H37A C37 H37B 107.1 . . ?
N17A N17A C57A 53.5(15) 2_665 2_665 ?
N17A N17A C57A 82(2) 2_665 . ?
C57A N17A C57A 135.7(14) . 2_665 ?
N17A C57A N17A 44.3(14) . 2_665 ?
N17A C57A C56A 120.0(18) . . ?
N17A C57A C56A 164.3(19) 2_665 . ?
C57A C56A H56A 109.5 . . ?
C57A C56A H56B 109.5 . . ?
C57A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C59 C58B H58A 109.5 . . ?
C59 C58B H58B 109.5 . . ?
C59 C58B H58C 109.5 . . ?
N18 C59 C58B 105.7(19) . . ?
N18 C59 C58A 150(2) . . ?
C59 C58A H58D 109.5 . . ?
C59 C58A H58E 109.5 . . ?
C59 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?

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

data_100k1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2014191'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_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         
'C94 H104 B2 Co2 Fe2 N30, 2(C3 H7 N O), 2(Cl O4)'
_chemical_formula_sum            'C100 H118 B2 Cl2 Co2 Fe2 N32 O10'
_chemical_formula_weight         2250.34
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.745(3)
_cell_length_b                   14.6648(16)
_cell_length_c                   21.799(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.157(4)
_cell_angle_gamma                90
_cell_volume                     6566.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    54344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.608
_cell_measurement_theta_min      4.706
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1640 before and 0.1051 after correction. The Ratio of minimum to maximum transmission is 0.5830. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54344
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.804
_diffrn_reflns_theta_max         24.804
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                7206
_reflns_number_total             11248
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.020
_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)+(0.1263P)²+18.3547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2609
_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
2. Rigid bond restraints
 C32, C31, C33, C34, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O3 \\sim Cl1 \\sim O4 \\sim O2 \\sim O5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O1 \\sim C48 \\sim N16 \\sim C50 \\sim C49: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C37(H37), C29(H29), C40(H40), C38(H38), C28(H28), C11(H11), C6(H6),
 C26(H26), C36(H36), C47(H47), C19(H19), C43(H43), C23(H23), C46(H46), C30(H30),
  C48(H48), C20(H20)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C),
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C50(H50A,H50B,H50C), C22(H22A,H22B,H22C),
  C45(H45A,H45B,H45C), C49(H49A,H49B,H49C)
;
_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 0.41973(3) 0.68279(5) 0.53249(4) 0.0328(2) Uani 1 1 d . . . . .
Fe1 Fe 0.41958(4) 0.53777(5) 0.32309(4) 0.0342(2) Uani 1 1 d . . . . .
N2 N 0.5205(2) 0.4053(3) 0.4097(2) 0.0356(11) Uani 1 1 d . . . . .
N1 N 0.4273(2) 0.6284(3) 0.4519(2) 0.0312(10) Uani 1 1 d . . . . .
N8 N 0.3492(2) 0.6216(3) 0.2693(2) 0.0342(10) Uani 1 1 d . . . . .
N9 N 0.3535(2) 0.6523(3) 0.2111(2) 0.0387(11) Uani 1 1 d . . . . .
N4 N 0.4848(2) 0.6213(3) 0.3054(2) 0.0365(11) Uani 1 1 d . . . . .
N15 N 0.5079(2) 0.2305(3) 0.4703(2) 0.0373(11) Uani 1 1 d . . . . .
N6 N 0.4127(2) 0.4669(3) 0.2408(2) 0.0376(11) Uani 1 1 d . . . . .
N11 N 0.3444(2) 0.6002(3) 0.5309(2) 0.0376(11) Uani 1 1 d . . . . .
N14 N 0.6333(2) 0.2145(4) 0.5211(2) 0.0472(13) Uani 1 1 d . . . . .
N5 N 0.4732(2) 0.6505(3) 0.2421(2) 0.0450(12) Uani 1 1 d . . . . .
N7 N 0.4093(2) 0.5167(3) 0.1864(2) 0.0426(12) Uani 1 1 d . . . . .
N3 N 0.3217(3) 0.4101(4) 0.3551(3) 0.0496(13) Uani 1 1 d . . . . .
N10 N 0.3955(3) 0.7357(3) 0.6068(2) 0.0513(14) Uani 1 1 d . . . . .
C2 C 0.4840(3) 0.4570(4) 0.3751(3) 0.0324(12) Uani 1 1 d . . . . .
C1 C 0.4249(2) 0.5981(3) 0.4018(3) 0.0300(12) Uani 1 1 d . . . . .
C16 C 0.2661(3) 0.7160(4) 0.2224(3) 0.0386(14) Uani 1 1 d . . . . .
H16 H 0.2277 0.7512 0.2152 0.046 Uiso 1 1 calc R . . . .
C15 C 0.2958(3) 0.6601(4) 0.2759(3) 0.0392(14) Uani 1 1 d . . . . .
C17 C 0.3029(3) 0.7101(4) 0.1825(3) 0.0417(14) Uani 1 1 d . . . . .
O1 O 0.5329(3) 0.9589(4) 0.6521(3) 0.0859(18) Uani 1 1 d . U . . .
C5 C 0.5426(3) 0.6589(4) 0.3405(3) 0.0444(15) Uani 1 1 d . . . . .
C37 C 0.4438(3) 0.2469(4) 0.4433(3) 0.0489(16) Uani 1 1 d . . . . .
H37 H 0.4296 0.2950 0.4127 0.059 Uiso 1 1 calc R . . . .
C29 C 0.3217(3) 0.5299(4) 0.4903(3) 0.0390(13) Uani 1 1 d . . . . .
H29 H 0.3377 0.5223 0.4549 0.047 Uiso 1 1 calc R . . . .
C41 C 0.5274(3) 0.1620(4) 0.5121(3) 0.0426(14) Uani 1 1 d . . . . .
C10 C 0.4119(3) 0.3797(4) 0.2235(3) 0.0422(15) Uani 1 1 d . . . . .
C39 C 0.4185(3) 0.1246(4) 0.5043(4) 0.0570(18) Uani 1 1 d . . . . .
C25 C 0.3196(3) 0.6122(4) 0.5786(3) 0.0450(15) Uani 1 1 d . . . . .
C3 C 0.3573(3) 0.4588(4) 0.3400(3) 0.0376(13) Uani 1 1 d . . . . .
C14 C 0.2722(3) 0.6426(5) 0.3323(3) 0.0498(16) Uani 1 1 d . . . . .
H14A H 0.2639 0.5773 0.3349 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.2318 0.6766 0.3262 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.3054 0.6625 0.3725 0.075 Uiso 1 1 calc GR . . . .
C40 C 0.4835(3) 0.1078(4) 0.5303(3) 0.0542(17) Uani 1 1 d . . . . .
H40 H 0.4989 0.0596 0.5605 0.065 Uiso 1 1 calc R . . . .
C4 C 0.5737(3) 0.6424(4) 0.4106(3) 0.0545(17) Uani 1 1 d . . . . .
H4A H 0.5443 0.6617 0.4339 0.082 Uiso 1 1 calc GR . . . .
H4B H 0.6143 0.6773 0.4264 0.082 Uiso 1 1 calc GR . . . .
H4C H 0.5833 0.5772 0.4182 0.082 Uiso 1 1 calc GR . . . .
C38 C 0.3983(3) 0.1949(5) 0.4594(3) 0.0529(17) Uani 1 1 d . . . . .
H38 H 0.3532 0.2073 0.4397 0.064 Uiso 1 1 calc R . . . .
C18 C 0.2926(3) 0.7532(4) 0.1184(3) 0.0545(17) Uani 1 1 d . . . . .
H18A H 0.3342 0.7763 0.1164 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.2617 0.8038 0.1124 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.2751 0.7079 0.0840 0.082 Uiso 1 1 calc GR . . . .
C42 C 0.5984(3) 0.1513(4) 0.5401(3) 0.0491(16) Uani 1 1 d . . . . .
C28 C 0.2768(3) 0.4683(4) 0.4971(3) 0.0466(15) Uani 1 1 d . . . . .
H28 H 0.2619 0.4195 0.4672 0.056 Uiso 1 1 calc R . . . .
C11 C 0.4076(3) 0.3728(5) 0.1599(3) 0.0530(18) Uani 1 1 d . . . . .
H11 H 0.4052 0.3182 0.1357 0.064 Uiso 1 1 calc R . . . .
C6 C 0.5661(4) 0.7115(5) 0.2995(4) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.6055 0.7453 0.3118 0.076 Uiso 1 1 calc R . . . .
C12 C 0.4073(4) 0.4597(5) 0.1379(3) 0.059(2) Uani 1 1 d . . . . .
C24 C 0.3447(4) 0.6948(4) 0.6185(3) 0.0524(17) Uani 1 1 d . . . . .
C27 C 0.2539(4) 0.4792(5) 0.5486(4) 0.0606(19) Uani 1 1 d . . . . .
C9 C 0.4141(3) 0.3015(4) 0.2685(3) 0.0571(19) Uani 1 1 d . . . . .
H9A H 0.4564 0.3005 0.3030 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.4077 0.2441 0.2442 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.3795 0.3087 0.2878 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.2748(4) 0.5534(5) 0.5900(3) 0.0609(19) Uani 1 1 d . . . . .
H26 H 0.2587 0.5634 0.6251 0.073 Uiso 1 1 calc R . . . .
N13 N 0.3173(4) 0.0910(5) 0.5185(4) 0.093(2) Uani 1 1 d . . . . .
C7 C 0.5223(4) 0.7052(6) 0.2387(4) 0.068(2) Uani 1 1 d . . . . .
C36 C 0.3733(4) 0.0685(6) 0.5306(5) 0.084(3) Uani 1 1 d . . . . .
H36 H 0.3894 0.0161 0.5564 0.101 Uiso 1 1 calc R . . . .
C47 C 0.6980(3) 0.2084(5) 0.5423(3) 0.063(2) Uani 1 1 d . . . . .
H47 H 0.7223 0.2521 0.5276 0.075 Uiso 1 1 calc R . . . .
C19 C 0.4202(4) 0.8126(4) 0.6407(4) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.4560 0.8422 0.6333 0.084 Uiso 1 1 calc R . . . .
C43 C 0.6296(4) 0.0825(5) 0.5836(4) 0.066(2) Uani 1 1 d . . . . .
H43 H 0.6041 0.0401 0.5980 0.080 Uiso 1 1 calc R . . . .
C44 C 0.6965(4) 0.0749(5) 0.6061(5) 0.081(3) Uani 1 1 d . . . . .
C23 C 0.3197(5) 0.7273(5) 0.6642(4) 0.077(2) Uani 1 1 d . . . . .
H23 H 0.2852 0.6952 0.6723 0.092 Uiso 1 1 calc R . . . .
C46 C 0.7311(4) 0.1413(6) 0.5846(4) 0.071(2) Uani 1 1 d . . . . .
H46 H 0.7774 0.1400 0.5991 0.085 Uiso 1 1 calc R . . . .
B1 B 0.4105(4) 0.6208(5) 0.1903(4) 0.0439(17) Uani 1 1 d . . . . .
H1 H 0.4074 0.6479 0.1473 0.053 Uiso 1 1 calc R . . . .
N12 N 0.1890(5) 0.3451(6) 0.5242(4) 0.109(3) Uani 1 1 d . . . . .
C13 C 0.4059(5) 0.4932(6) 0.0718(4) 0.090(3) Uani 1 1 d . . . . .
H13A H 0.3650 0.5256 0.0508 0.135 Uiso 1 1 calc GR . . . .
H13B H 0.4093 0.4411 0.0449 0.135 Uiso 1 1 calc GR . . . .
H13C H 0.4426 0.5347 0.0768 0.135 Uiso 1 1 calc GR . . . .
C30 C 0.2090(4) 0.4115(6) 0.5614(4) 0.080(3) Uani 1 1 d . . . . .
H30 H 0.1953 0.4187 0.5982 0.096 Uiso 1 1 calc R . . . .
C48 C 0.5744(5) 0.9639(6) 0.7038(6) 0.118(4) Uani 1 1 d . U . . .
H48 H 0.5942 0.9085 0.7230 0.142 Uiso 1 1 calc R . . . .
C21 C 0.3438(7) 0.8068(6) 0.6992(4) 0.102(4) Uani 1 1 d . . . . .
N16 N 0.5951(4) 1.0395(5) 0.7365(5) 0.137(3) Uani 1 1 d . U . . .
C20 C 0.3947(6) 0.8490(6) 0.6857(4) 0.101(4) Uani 1 1 d . . . . .
H20 H 0.4123 0.9038 0.7076 0.122 Uiso 1 1 calc R . . . .
C32 C 0.1785(6) 0.1817(8) 0.5446(5) 0.121(3) Uani 1 1 d . U . . .
H32A H 0.1495 0.1346 0.5527 0.145 Uiso 1 1 calc R . . . .
H32B H 0.1839 0.1684 0.5021 0.145 Uiso 1 1 calc R . . . .
C31 C 0.1457(7) 0.2785(8) 0.5415(6) 0.130(4) Uani 1 1 d . U . . .
H31A H 0.1018 0.2788 0.5082 0.156 Uiso 1 1 calc R . . . .
H31B H 0.1413 0.2941 0.5841 0.156 Uiso 1 1 calc R . . . .
C8 C 0.5219(5) 0.7489(8) 0.1757(5) 0.110(4) Uani 1 1 d . . . . .
H8A H 0.5136 0.7022 0.1418 0.165 Uiso 1 1 calc GR . . . .
H8B H 0.5642 0.7776 0.1818 0.165 Uiso 1 1 calc GR . . . .
H8C H 0.4876 0.7953 0.1627 0.165 Uiso 1 1 calc GR . . . .
C33 C 0.2445(7) 0.1764(9) 0.5974(6) 0.137(4) Uani 1 1 d . U . . .
H33A H 0.2755 0.2158 0.5851 0.165 Uiso 1 1 calc R . . . .
H33B H 0.2404 0.2006 0.6383 0.165 Uiso 1 1 calc R . . . .
C35 C 0.2792(6) 0.0326(8) 0.5503(6) 0.113(4) Uani 1 1 d . U . . .
H35A H 0.3019 -0.0263 0.5635 0.136 Uiso 1 1 calc R . . . .
H35B H 0.2356 0.0197 0.5187 0.136 Uiso 1 1 calc R . . . .
C34 C 0.2719(7) 0.0801(10) 0.6094(7) 0.141(4) Uani 1 1 d . U . . .
H34A H 0.3151 0.0826 0.6436 0.169 Uiso 1 1 calc R . . . .
H34B H 0.2431 0.0428 0.6263 0.169 Uiso 1 1 calc R . . . .
C50 C 0.5690(6) 1.1287(7) 0.7132(7) 0.144(5) Uani 1 1 d . U . . .
H50A H 0.5342 1.1223 0.6714 0.216 Uiso 1 1 calc GR . . . .
H50B H 0.6038 1.1672 0.7078 0.216 Uiso 1 1 calc GR . . . .
H50C H 0.5515 1.1570 0.7447 0.216 Uiso 1 1 calc GR . . . .
C22 C 0.3172(8) 0.8427(8) 0.7496(6) 0.146(6) Uani 1 1 d . . . . .
H22A H 0.3391 0.8126 0.7912 0.219 Uiso 1 1 calc GR . . . .
H22B H 0.2704 0.8305 0.7363 0.219 Uiso 1 1 calc GR . . . .
H22C H 0.3248 0.9086 0.7543 0.219 Uiso 1 1 calc GR . . . .
C45 C 0.7315(5) 0.0010(7) 0.6514(6) 0.139(5) Uani 1 1 d . . . . .
H45A H 0.7478 0.0248 0.6958 0.208 Uiso 1 1 calc GR . . . .
H45B H 0.7683 -0.0206 0.6387 0.208 Uiso 1 1 calc GR . . . .
H45C H 0.7016 -0.0497 0.6494 0.208 Uiso 1 1 calc GR . . . .
C49 C 0.6439(7) 1.0389(10) 0.8036(9) 0.217(8) Uani 1 1 d . U . . .
H49A H 0.6420 0.9802 0.8244 0.325 Uiso 1 1 calc GR . . . .
H49B H 0.6339 1.0882 0.8292 0.325 Uiso 1 1 calc GR . . . .
H49C H 0.6876 1.0479 0.8010 0.325 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3286(3) 1.1027(4) 0.7969(3) 0.203(2) Uani 1 1 d . U . . .
O4 O 0.3781(8) 1.0620(8) 0.7686(7) 0.236(5) Uani 1 1 d . U . . .
O2 O 0.3206(7) 1.1990(8) 0.7822(8) 0.223(5) Uani 1 1 d . U . . .
O5 O 0.2621(8) 1.0569(8) 0.7734(7) 0.234(5) Uani 1 1 d . U . . .
O3 O 0.3641(9) 1.0919(12) 0.8690(8) 0.272(6) Uani 1 1 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 N2 1.968(5) 3_666 ?
Co1 N1 1.986(5) . ?
Co1 N15 2.040(5) 3_666 ?
Co1 N11 2.028(5) . ?
Co1 N14 2.019(5) 3_666 ?
Co1 N10 2.016(6) . ?
Fe1 N8 2.013(4) . ?
Fe1 N4 2.005(5) . ?
Fe1 N6 2.037(5) . ?
Fe1 C2 1.900(6) . ?
Fe1 C1 1.900(6) . ?
Fe1 C3 1.908(6) . ?
N2 Co1 1.968(5) 3_666 ?
N2 C2 1.175(7) . ?
N1 C1 1.163(7) . ?
N8 N9 1.376(6) . ?
N8 C15 1.341(7) . ?
N9 C17 1.366(7) . ?
N9 B1 1.524(9) . ?
N4 N5 1.387(7) . ?
N4 C5 1.354(7) . ?
N15 Co1 2.040(5) 3_666 ?
N15 C37 1.345(7) . ?
N15 C41 1.329(7) . ?
N6 N7 1.373(6) . ?
N6 C10 1.331(7) . ?
N11 C29 1.343(7) . ?
N11 C25 1.331(8) . ?
N14 Co1 2.019(5) 3_666 ?
N14 C42 1.346(8) . ?
N14 C47 1.333(8) . ?
N5 C7 1.356(9) . ?
N5 B1 1.521(9) . ?
N7 C12 1.338(8) . ?
N7 B1 1.529(8) . ?
N3 C3 1.176(7) . ?
N10 C24 1.354(9) . ?
N10 C19 1.358(8) . ?
C16 C15 1.398(8) . ?
C16 C17 1.363(9) . ?
C15 C14 1.502(9) . ?
C17 C18 1.482(8) . ?
O1 C48 1.192(11) . ?
C5 C4 1.475(9) . ?
C5 C6 1.399(9) . ?
C37 C38 1.383(9) . ?
C29 C28 1.374(8) . ?
C41 C40 1.395(9) . ?
C41 C42 1.471(9) . ?
C10 C11 1.363(9) . ?
C10 C9 1.500(9) . ?
C39 C40 1.362(10) . ?
C39 C38 1.390(10) . ?
C39 C36 1.529(12) . ?
C25 C24 1.485(9) . ?
C25 C26 1.385(9) . ?
C42 C43 1.398(9) . ?
C28 C27 1.378(9) . ?
C11 C12 1.362(10) . ?
C6 C7 1.357(11) . ?
C12 C13 1.513(10) . ?
C24 C23 1.369(10) . ?
C27 C26 1.392(9) . ?
C27 C30 1.481(10) . ?
N13 C36 1.205(11) . ?
N13 C35 1.509(12) . ?
C7 C8 1.514(10) . ?
C47 C46 1.379(10) . ?
C19 C20 1.383(13) . ?
C43 C44 1.380(11) . ?
C44 C46 1.403(12) . ?
C44 C45 1.495(11) . ?
C23 C21 1.397(11) . ?
N12 C30 1.250(10) . ?
N12 C31 1.489(11) . ?
C48 N16 1.315(12) . ?
C21 C20 1.382(15) . ?
C21 C22 1.493(14) . ?
N16 C50 1.450(12) . ?
N16 C49 1.498(15) . ?
C32 C31 1.580(17) . ?
C32 C33 1.518(18) . ?
C33 C34 1.521(18) . ?
C35 C34 1.519(15) . ?
Cl1 O4 1.529(12) . ?
Cl1 O2 1.447(13) . ?
Cl1 O5 1.521(14) . ?
Cl1 O3 1.515(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 94.21(18) 3_666 . ?
N2 Co1 N15 94.27(18) 3_666 3_666 ?
N2 Co1 N11 88.79(18) 3_666 . ?
N2 Co1 N14 172.7(2) 3_666 3_666 ?
N2 Co1 N10 91.7(2) 3_666 . ?
N1 Co1 N15 86.29(18) . 3_666 ?
N1 Co1 N11 92.63(18) . . ?
N1 Co1 N14 89.11(19) . 3_666 ?
N1 Co1 N10 170.2(2) . . ?
N11 Co1 N15 176.82(18) . 3_666 ?
N14 Co1 N15 79.5(2) 3_666 3_666 ?
N14 Co1 N11 97.5(2) 3_666 . ?
N10 Co1 N15 101.0(2) . 3_666 ?
N10 Co1 N11 79.7(2) . . ?
N10 Co1 N14 85.9(2) . 3_666 ?
N8 Fe1 N6 88.64(18) . . ?
N4 Fe1 N8 88.00(18) . . ?
N4 Fe1 N6 89.70(19) . . ?
C2 Fe1 N8 178.1(2) . . ?
C2 Fe1 N4 93.7(2) . . ?
C2 Fe1 N6 92.0(2) . . ?
C2 Fe1 C3 86.4(2) . . ?
C1 Fe1 N8 92.9(2) . . ?
C1 Fe1 N4 92.9(2) . . ?
C1 Fe1 N6 177.0(2) . . ?
C1 Fe1 C2 86.4(2) . . ?
C1 Fe1 C3 86.9(2) . . ?
C3 Fe1 N8 91.8(2) . . ?
C3 Fe1 N4 179.7(2) . . ?
C3 Fe1 N6 90.5(2) . . ?
C2 N2 Co1 179.0(5) . 3_666 ?
C1 N1 Co1 173.0(4) . . ?
N9 N8 Fe1 117.9(3) . . ?
C15 N8 Fe1 135.6(4) . . ?
C15 N8 N9 106.5(4) . . ?
N8 N9 B1 118.8(4) . . ?
C17 N9 N8 109.6(5) . . ?
C17 N9 B1 131.5(5) . . ?
N5 N4 Fe1 118.1(3) . . ?
C5 N4 Fe1 136.3(4) . . ?
C5 N4 N5 105.6(5) . . ?
C37 N15 Co1 125.0(4) . 3_666 ?
C41 N15 Co1 114.5(4) . 3_666 ?
C41 N15 C37 119.2(5) . . ?
N7 N6 Fe1 117.1(3) . . ?
C10 N6 Fe1 136.9(4) . . ?
C10 N6 N7 106.0(5) . . ?
C29 N11 Co1 126.2(4) . . ?
C25 N11 Co1 116.0(4) . . ?
C25 N11 C29 117.5(5) . . ?
C42 N14 Co1 114.9(4) . 3_666 ?
C47 N14 Co1 126.0(5) . 3_666 ?
C47 N14 C42 119.0(6) . . ?
N4 N5 B1 118.4(5) . . ?
C7 N5 N4 110.3(5) . . ?
C7 N5 B1 131.2(6) . . ?
N6 N7 B1 119.2(5) . . ?
C12 N7 N6 109.2(5) . . ?
C12 N7 B1 131.5(6) . . ?
C24 N10 Co1 115.2(4) . . ?
C24 N10 C19 117.9(7) . . ?
C19 N10 Co1 126.5(6) . . ?
N2 C2 Fe1 174.7(5) . . ?
N1 C1 Fe1 174.6(4) . . ?
C17 C16 C15 106.7(5) . . ?
N8 C15 C16 109.7(5) . . ?
N8 C15 C14 123.8(5) . . ?
C16 C15 C14 126.5(6) . . ?
N9 C17 C18 123.0(6) . . ?
C16 C17 N9 107.5(5) . . ?
C16 C17 C18 129.5(5) . . ?
N4 C5 C4 122.9(5) . . ?
N4 C5 C6 109.2(6) . . ?
C6 C5 C4 127.8(6) . . ?
N15 C37 C38 121.0(6) . . ?
N11 C29 C28 123.6(6) . . ?
N15 C41 C40 122.0(6) . . ?
N15 C41 C42 114.9(5) . . ?
C40 C41 C42 123.0(6) . . ?
N6 C10 C11 110.4(6) . . ?
N6 C10 C9 123.7(6) . . ?
C11 C10 C9 125.9(6) . . ?
C40 C39 C38 118.1(6) . . ?
C40 C39 C36 117.0(7) . . ?
C38 C39 C36 124.7(7) . . ?
N11 C25 C24 113.6(6) . . ?
N11 C25 C26 123.2(6) . . ?
C26 C25 C24 123.1(6) . . ?
N3 C3 Fe1 175.1(5) . . ?
C39 C40 C41 119.6(6) . . ?
C37 C38 C39 120.1(6) . . ?
N14 C42 C41 114.8(5) . . ?
N14 C42 C43 120.7(6) . . ?
C43 C42 C41 124.6(6) . . ?
C29 C28 C27 118.1(6) . . ?
C12 C11 C10 106.3(6) . . ?
C7 C6 C5 107.4(6) . . ?
N7 C12 C11 108.1(6) . . ?
N7 C12 C13 122.4(7) . . ?
C11 C12 C13 129.5(7) . . ?
N10 C24 C25 114.6(6) . . ?
N10 C24 C23 121.8(7) . . ?
C23 C24 C25 123.6(7) . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 C30 120.8(6) . . ?
C26 C27 C30 119.7(7) . . ?
C25 C26 C27 118.0(6) . . ?
C36 N13 C35 114.3(9) . . ?
N5 C7 C6 107.5(6) . . ?
N5 C7 C8 122.0(7) . . ?
C6 C7 C8 130.5(7) . . ?
N13 C36 C39 119.9(9) . . ?
N14 C47 C46 122.7(8) . . ?
N10 C19 C20 121.7(9) . . ?
C44 C43 C42 121.3(8) . . ?
C43 C44 C46 116.4(7) . . ?
C43 C44 C45 122.9(9) . . ?
C46 C44 C45 120.7(8) . . ?
C24 C23 C21 121.4(9) . . ?
C47 C46 C44 119.9(7) . . ?
N9 B1 N7 108.5(5) . . ?
N5 B1 N9 108.2(5) . . ?
N5 B1 N7 108.8(5) . . ?
C30 N12 C31 117.5(8) . . ?
N12 C30 C27 120.7(7) . . ?
O1 C48 N16 125.7(9) . . ?
C23 C21 C22 121.9(11) . . ?
C20 C21 C23 116.1(9) . . ?
C20 C21 C22 121.9(10) . . ?
C48 N16 C50 123.0(9) . . ?
C48 N16 C49 122.1(9) . . ?
C50 N16 C49 114.7(9) . . ?
C21 C20 C19 121.0(8) . . ?
C33 C32 C31 112.3(9) . . ?
N12 C31 C32 106.5(9) . . ?
C34 C33 C32 113.4(10) . . ?
N13 C35 C34 110.8(9) . . ?
C35 C34 C33 115.1(12) . . ?
O2 Cl1 O4 109.9(8) . . ?
O2 Cl1 O5 108.9(10) . . ?
O2 Cl1 O3 108.4(9) . . ?
O5 Cl1 O4 114.1(7) . . ?
O3 Cl1 O4 101.0(11) . . ?
O3 Cl1 O5 114.2(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 0.000 -0.704 0.500 827.1 246.8 DMF?
2 0.500 -0.603 0.000 827.1 246.8 DMF?

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

data_260k2
_database_code_depnum_ccdc_archive 'CCDC 2014192'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_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         
'C94 H104 B2 Co2 Fe2 N30, 2(C3 H7 N O), 2(Cl O4)'
_chemical_formula_sum            'C100 H118 B2 Cl2 Co2 Fe2 N32 O10'
_chemical_formula_weight         2250.34
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.146(3)
_cell_length_b                   14.8401(18)
_cell_length_c                   22.231(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.343(4)
_cell_angle_gamma                90
_cell_volume                     6893.7(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    67646
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      49.608
_cell_measurement_theta_min      4.626
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1640 before and 0.1051 after correction. The Ratio of minimum to maximum transmission is 0.5830. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67646
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.804
_diffrn_reflns_theta_max         24.804
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      260.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                7916
_reflns_number_total             11829
_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         0.653
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         11829
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.036
_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)+(0.1106P)²+4.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2114
_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
2. Uiso/Uaniso restraints and constraints
C50 \\sim O1 \\sim C48 \\sim N16 \\sim C49: within 2A with sigma of 1 and sigma
for terminal atoms of 2
O3 \\sim Cl1 \\sim O2 \\sim O4 \\sim O5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C31(H31A,H31B), C35(H35A,H35B), C33(H33A,H33B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C29(H29), C37(H37), C28(H28), C16(H16), C40(H40), C38(H38),
 C47(H47), C26(H26), C6(H6), C46(H46), C19(H19), C23(H23), C36(H36), C43(H43),
 C20(H20), C30(H30), C48(H48)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C),
 C18(H18A,H18B,H18C), C45(H45A,H45B,H45C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C),
  C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42019(2) 0.68171(4) 0.53333(2) 0.04062(18) Uani 1 1 d . . . . .
Fe1 Fe 0.58347(3) 0.46167(4) 0.67958(3) 0.03789(18) Uani 1 1 d . . . . .
N15 N 0.50639(15) 0.2261(2) 0.47117(15) 0.0434(8) Uani 1 1 d . . . . .
N6 N 0.65190(15) 0.3778(2) 0.73095(14) 0.0421(8) Uani 1 1 d . . . . .
N7 N 0.64847(16) 0.3483(2) 0.78817(16) 0.0464(8) Uani 1 1 d . . . . .
N1 N 0.48394(16) 0.5927(2) 0.59402(16) 0.0457(8) Uani 1 1 d . . . . .
N8 N 0.59058(16) 0.5313(2) 0.75929(15) 0.0445(8) Uani 1 1 d . . . . .
N2 N 0.57398(16) 0.3736(2) 0.55167(17) 0.0445(8) Uani 1 1 d . . . . .
N4 N 0.51836(15) 0.3810(2) 0.69597(16) 0.0450(8) Uani 1 1 d . . . . .
N11 N 0.34171(16) 0.5971(2) 0.53136(16) 0.0445(8) Uani 1 1 d . . . . .
N14 N 0.63208(16) 0.2083(2) 0.51986(16) 0.0477(9) Uani 1 1 d . . . . .
N9 N 0.59394(17) 0.4823(2) 0.81278(16) 0.0507(9) Uani 1 1 d . . . . .
N5 N 0.53035(17) 0.3511(3) 0.75729(17) 0.0521(9) Uani 1 1 d . . . . .
C1 C 0.51999(19) 0.5426(3) 0.62771(18) 0.0395(9) Uani 1 1 d . . . . .
N10 N 0.39088(18) 0.7334(2) 0.60849(17) 0.0521(9) Uani 1 1 d . . . . .
C2 C 0.57715(18) 0.4029(3) 0.6007(2) 0.0392(9) Uani 1 1 d . . . . .
C10 C 0.7038(2) 0.3380(3) 0.7238(2) 0.0487(11) Uani 1 1 d . . . . .
C25 C 0.3167(2) 0.6095(3) 0.5782(2) 0.0510(11) Uani 1 1 d . . . . .
C11 C 0.7322(2) 0.2828(3) 0.7761(2) 0.0538(11) Uani 1 1 d . . . . .
H11 H 0.7684 0.2472 0.7828 0.065 Uiso 1 1 calc R . . . .
C29 C 0.3205(2) 0.5269(3) 0.4921(2) 0.0511(11) Uani 1 1 d . . . . .
H29 H 0.3363 0.5191 0.4586 0.061 Uiso 1 1 calc R . . . .
C37 C 0.4436(2) 0.2404(3) 0.4474(2) 0.0539(11) Uani 1 1 d . . . . .
H37 H 0.4289 0.2858 0.4173 0.065 Uiso 1 1 calc R . . . .
C12 C 0.6971(2) 0.2904(3) 0.8156(2) 0.0528(11) Uani 1 1 d . . . . .
N3 N 0.6805(2) 0.5857(3) 0.6488(2) 0.0698(12) Uani 1 1 d . . . . .
C15 C 0.5918(2) 0.6188(3) 0.7755(2) 0.0525(11) Uani 1 1 d . . . . .
C5 C 0.4618(2) 0.3453(3) 0.6607(2) 0.0576(12) Uani 1 1 d . . . . .
C28 C 0.2770(2) 0.4665(3) 0.4988(2) 0.0622(13) Uani 1 1 d . . . . .
H28 H 0.2637 0.4187 0.4705 0.075 Uiso 1 1 calc R . . . .
C39 C 0.4206(2) 0.1235(3) 0.5099(3) 0.0632(13) Uani 1 1 d . . . . .
C17 C 0.5963(2) 0.5393(4) 0.8603(2) 0.0658(14) Uani 1 1 d . . . . .
C41 C 0.5275(2) 0.1587(3) 0.5133(2) 0.0510(11) Uani 1 1 d . . . . .
C16 C 0.5955(2) 0.6250(4) 0.8386(2) 0.0660(14) Uani 1 1 d . . . . .
H16 H 0.5971 0.6777 0.8618 0.079 Uiso 1 1 calc R . . . .
C40 C 0.4854(2) 0.1060(3) 0.5333(2) 0.0617(13) Uani 1 1 d . . . . .
H40 H 0.5010 0.0594 0.5623 0.074 Uiso 1 1 calc R . . . .
C3 C 0.6455(2) 0.5389(3) 0.6621(2) 0.0462(10) Uani 1 1 d . . . . .
N13 N 0.3207(3) 0.0912(4) 0.5229(3) 0.0938(16) Uani 1 1 d . . . . .
C38 C 0.3995(2) 0.1919(3) 0.4649(2) 0.0627(13) Uani 1 1 d . . . . .
H38 H 0.3561 0.2045 0.4470 0.075 Uiso 1 1 calc R . . . .
C24 C 0.3409(2) 0.6917(3) 0.6178(2) 0.0536(11) Uani 1 1 d . . . . .
C42 C 0.5977(2) 0.1471(3) 0.5391(2) 0.0527(11) Uani 1 1 d . . . . .
C9 C 0.7253(2) 0.3530(4) 0.6673(2) 0.0663(14) Uani 1 1 d . . . . .
H9A H 0.6934 0.3306 0.6296 0.099 Uiso 1 1 calc GR . . . .
H9B H 0.7649 0.3218 0.6736 0.099 Uiso 1 1 calc GR . . . .
H9C H 0.7314 0.4163 0.6625 0.099 Uiso 1 1 calc GR . . . .
C47 C 0.6960(2) 0.2004(3) 0.5407(2) 0.0612(13) Uani 1 1 d . . . . .
H47 H 0.7199 0.2423 0.5271 0.073 Uiso 1 1 calc R . . . .
C26 C 0.2729(2) 0.5512(3) 0.5883(2) 0.0654(13) Uani 1 1 d . . . . .
H26 H 0.2569 0.5612 0.6214 0.078 Uiso 1 1 calc R . . . .
C6 C 0.4389(3) 0.2934(4) 0.7007(3) 0.0793(16) Uani 1 1 d . . . . .
H6 H 0.4007 0.2613 0.6889 0.095 Uiso 1 1 calc R . . . .
C13 C 0.7078(3) 0.2480(4) 0.8794(2) 0.0729(15) Uani 1 1 d . . . . .
H13A H 0.7240 0.2924 0.9122 0.109 Uiso 1 1 calc GR . . . .
H13B H 0.7383 0.1998 0.8857 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.6681 0.2245 0.8812 0.109 Uiso 1 1 calc GR . . . .
C46 C 0.7277(2) 0.1327(4) 0.5816(3) 0.0713(15) Uani 1 1 d . . . . .
H46 H 0.7722 0.1305 0.5956 0.086 Uiso 1 1 calc R . . . .
C4 C 0.4306(2) 0.3620(4) 0.5918(2) 0.0745(15) Uani 1 1 d . . . . .
H4A H 0.4245 0.4256 0.5844 0.112 Uiso 1 1 calc GR . . . .
H4B H 0.3899 0.3321 0.5773 0.112 Uiso 1 1 calc GR . . . .
H4C H 0.4572 0.3391 0.5688 0.112 Uiso 1 1 calc GR . . . .
C27 C 0.2528(3) 0.4769(4) 0.5483(3) 0.0689(14) Uani 1 1 d . . . . .
O1 O 0.5280(3) -0.0430(4) 0.6528(3) 0.135(2) Uani 1 1 d . U . . .
C19 C 0.4134(3) 0.8079(3) 0.6426(2) 0.0628(13) Uani 1 1 d . . . . .
H19 H 0.4484 0.8370 0.6373 0.075 Uiso 1 1 calc R . . . .
C14 C 0.5891(3) 0.6954(3) 0.7318(3) 0.0720(15) Uani 1 1 d . . . . .
H14A H 0.6163 0.6831 0.7070 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.6033 0.7493 0.7562 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.5459 0.7034 0.7039 0.108 Uiso 1 1 calc GR . . . .
C7 C 0.4826(3) 0.2985(4) 0.7601(3) 0.0747(15) Uani 1 1 d . . . . .
C23 C 0.3134(3) 0.7238(4) 0.6613(3) 0.0799(16) Uani 1 1 d . . . . .
H23 H 0.2794 0.6928 0.6673 0.096 Uiso 1 1 calc R . . . .
C36 C 0.3774(3) 0.0708(4) 0.5347(3) 0.0824(17) Uani 1 1 d . . . . .
H36 H 0.3935 0.0207 0.5600 0.099 Uiso 1 1 calc R . . . .
C44 C 0.6940(3) 0.0692(4) 0.6013(3) 0.0839(18) Uani 1 1 d . . . . .
C21 C 0.3360(4) 0.8011(4) 0.6957(3) 0.092(2) Uani 1 1 d . . . . .
C43 C 0.6279(2) 0.0772(3) 0.5799(3) 0.0731(15) Uani 1 1 d . . . . .
H43 H 0.6034 0.0356 0.5930 0.088 Uiso 1 1 calc R . . . .
N12 N 0.1891(3) 0.3440(4) 0.5256(3) 0.108(2) Uani 1 1 d . . . . .
C20 C 0.3862(3) 0.8431(4) 0.6854(3) 0.0845(18) Uani 1 1 d . . . . .
H20 H 0.4025 0.8959 0.7073 0.101 Uiso 1 1 calc R . . . .
C30 C 0.2087(3) 0.4105(5) 0.5610(3) 0.092(2) Uani 1 1 d . . . . .
H30 H 0.1953 0.4185 0.5962 0.111 Uiso 1 1 calc R . . . .
C18 C 0.5992(4) 0.5077(5) 0.9255(3) 0.111(3) Uani 1 1 d . . . . .
H18A H 0.5590 0.4811 0.9231 0.166 Uiso 1 1 calc GR . . . .
H18B H 0.6079 0.5581 0.9542 0.166 Uiso 1 1 calc GR . . . .
H18C H 0.6327 0.4639 0.9407 0.166 Uiso 1 1 calc GR . . . .
N16 N 0.5918(4) 0.0362(5) 0.7309(4) 0.150(3) Uani 1 1 d . U . . .
C32 C 0.1836(5) 0.1813(6) 0.5465(4) 0.137(4) Uani 1 1 d . . . . .
H32A H 0.1561 0.1345 0.5535 0.164 Uiso 1 1 calc R . . . .
H32B H 0.1889 0.1700 0.5055 0.164 Uiso 1 1 calc R . . . .
C48 C 0.5715(5) -0.0374(6) 0.7001(5) 0.139(4) Uani 1 1 d . U . . .
H48 H 0.5931 -0.0902 0.7168 0.167 Uiso 1 1 calc R . . . .
C31 C 0.1496(4) 0.2760(6) 0.5440(5) 0.136(3) Uani 1 1 d . . . . .
H31A H 0.1068 0.2745 0.5131 0.164 Uiso 1 1 calc R . . . .
H31B H 0.1465 0.2904 0.5854 0.164 Uiso 1 1 calc R . . . .
C35 C 0.2839(4) 0.0349(6) 0.5535(4) 0.118(3) Uani 1 1 d . . . . .
H35A H 0.2426 0.0204 0.5223 0.142 Uiso 1 1 calc R . . . .
H35B H 0.3066 -0.0211 0.5679 0.142 Uiso 1 1 calc R . . . .
C45 C 0.7271(4) -0.0075(6) 0.6450(5) 0.151(4) Uani 1 1 d . . . . .
H45A H 0.7646 -0.0253 0.6355 0.226 Uiso 1 1 calc GR . . . .
H45B H 0.6983 -0.0577 0.6388 0.226 Uiso 1 1 calc GR . . . .
H45C H 0.7392 0.0122 0.6886 0.226 Uiso 1 1 calc GR . . . .
C33 C 0.2477(6) 0.1752(8) 0.5976(5) 0.156(4) Uani 1 1 d . . . . .
H33A H 0.2440 0.1974 0.6373 0.187 Uiso 1 1 calc R . . . .
H33B H 0.2776 0.2139 0.5864 0.187 Uiso 1 1 calc R . . . .
C22 C 0.3056(5) 0.8358(6) 0.7433(4) 0.159(4) Uani 1 1 d . . . . .
H22A H 0.2666 0.8037 0.7379 0.239 Uiso 1 1 calc GR . . . .
H22B H 0.2965 0.8989 0.7362 0.239 Uiso 1 1 calc GR . . . .
H22C H 0.3346 0.8268 0.7858 0.239 Uiso 1 1 calc GR . . . .
C8 C 0.4826(4) 0.2542(6) 0.8224(3) 0.123(3) Uani 1 1 d . . . . .
H8A H 0.5200 0.2173 0.8390 0.184 Uiso 1 1 calc GR . . . .
H8B H 0.4450 0.2175 0.8143 0.184 Uiso 1 1 calc GR . . . .
H8C H 0.4826 0.3001 0.8528 0.184 Uiso 1 1 calc GR . . . .
C34 C 0.2741(6) 0.0810(7) 0.6078(5) 0.155(4) Uani 1 1 d . . . . .
H34A H 0.3148 0.0827 0.6420 0.186 Uiso 1 1 calc R . . . .
H34B H 0.2454 0.0443 0.6223 0.186 Uiso 1 1 calc R . . . .
C49 C 0.5655(7) 0.1227(7) 0.7122(5) 0.208(6) Uani 1 1 d . U . . .
H49A H 0.5778 0.1438 0.6771 0.312 Uiso 1 1 calc GR . . . .
H49B H 0.5810 0.1637 0.7474 0.312 Uiso 1 1 calc GR . . . .
H49C H 0.5196 0.1194 0.6994 0.312 Uiso 1 1 calc GR . . . .
C50 C 0.6443(9) 0.0357(11) 0.7841(8) 0.278(8) Uani 1 1 d . U . . .
H50A H 0.6349 0.0666 0.8178 0.417 Uiso 1 1 calc GR . . . .
H50B H 0.6789 0.0656 0.7753 0.417 Uiso 1 1 calc GR . . . .
H50C H 0.6563 -0.0254 0.7967 0.417 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3378(2) 0.0954(3) 0.8004(2) 0.2030(17) Uani 1 1 d . U . . .
O3 O 0.3800(5) 0.0623(6) 0.7700(5) 0.237(4) Uani 1 1 d . U . . .
O2 O 0.2792(6) 0.0529(6) 0.7820(6) 0.263(4) Uani 1 1 d . U . . .
O4 O 0.3656(7) 0.0869(11) 0.8664(6) 0.319(6) Uani 1 1 d . U . . .
O5 O 0.3290(6) 0.1895(7) 0.7878(7) 0.281(5) Uani 1 1 d . U . . .
B1 B 0.5930(3) 0.3800(4) 0.8088(2) 0.0517(12) Uani 1 1 d . . . . .
H1 H 0.5958(18) 0.355(3) 0.8535(18) 0.042(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N15 2.153(3) 3_666 ?
Co1 N1 2.073(4) . ?
Co1 N2 2.103(4) 3_666 ?
Co1 N11 2.133(3) . ?
Co1 N14 2.121(3) 3_666 ?
Co1 N10 2.126(4) . ?
Fe1 N6 2.001(3) . ?
Fe1 N8 2.012(3) . ?
Fe1 N4 1.998(3) . ?
Fe1 C1 1.917(4) . ?
Fe1 C2 1.922(4) . ?
Fe1 C3 1.924(5) . ?
N15 Co1 2.153(3) 3_666 ?
N15 C37 1.331(5) . ?
N15 C41 1.344(5) . ?
N6 N7 1.371(5) . ?
N6 C10 1.348(5) . ?
N7 C12 1.355(5) . ?
N7 B1 1.521(6) . ?
N1 C1 1.164(5) . ?
N8 N9 1.375(5) . ?
N8 C15 1.345(5) . ?
N2 Co1 2.103(4) 3_666 ?
N2 C2 1.154(5) . ?
N4 N5 1.373(5) . ?
N4 C5 1.347(5) . ?
N11 C25 1.343(5) . ?
N11 C29 1.341(5) . ?
N14 Co1 2.121(3) 3_666 ?
N14 C42 1.342(6) . ?
N14 C47 1.340(6) . ?
N9 C17 1.340(6) . ?
N9 B1 1.520(7) . ?
N5 C7 1.333(6) . ?
N5 B1 1.538(6) . ?
N10 C24 1.344(6) . ?
N10 C19 1.339(6) . ?
C10 C11 1.392(6) . ?
C10 C9 1.500(6) . ?
C25 C24 1.496(6) . ?
C25 C26 1.373(6) . ?
C11 C12 1.354(6) . ?
C29 C28 1.359(6) . ?
C37 C38 1.369(6) . ?
C12 C13 1.499(6) . ?
N3 C3 1.151(5) . ?
C15 C16 1.381(6) . ?
C15 C14 1.484(7) . ?
C5 C6 1.394(7) . ?
C5 C4 1.478(7) . ?
C28 C27 1.382(7) . ?
C39 C40 1.378(7) . ?
C39 C38 1.393(7) . ?
C39 C36 1.476(8) . ?
C17 C16 1.358(7) . ?
C17 C18 1.504(7) . ?
C41 C40 1.397(6) . ?
C41 C42 1.478(6) . ?
N13 C36 1.234(7) . ?
N13 C35 1.479(8) . ?
C24 C23 1.386(7) . ?
C42 C43 1.394(6) . ?
C47 C46 1.380(7) . ?
C26 C27 1.393(7) . ?
C6 C7 1.356(8) . ?
C46 C44 1.362(8) . ?
C27 C30 1.480(7) . ?
O1 C48 1.171(9) . ?
C19 C20 1.387(7) . ?
C7 C8 1.532(8) . ?
C23 C21 1.377(8) . ?
C44 C43 1.387(7) . ?
C44 C45 1.519(8) . ?
C21 C20 1.358(9) . ?
C21 C22 1.520(9) . ?
N12 C30 1.246(7) . ?
N12 C31 1.479(8) . ?
N16 C48 1.288(10) . ?
N16 C49 1.415(11) . ?
N16 C50 1.355(17) . ?
C32 C31 1.587(12) . ?
C32 C33 1.499(14) . ?
C35 C34 1.464(12) . ?
C33 C34 1.504(13) . ?
Cl1 O3 1.411(7) . ?
Cl1 O2 1.375(9) . ?
Cl1 O4 1.397(13) . ?
Cl1 O5 1.425(11) . ?

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 N15 94.21(13) . 3_666 ?
N1 Co1 N2 96.02(13) . 3_666 ?
N1 Co1 N11 90.74(13) . . ?
N1 Co1 N14 169.09(13) . 3_666 ?
N1 Co1 N10 92.18(14) . . ?
N2 Co1 N15 86.22(13) 3_666 3_666 ?
N2 Co1 N11 92.54(13) 3_666 . ?
N2 Co1 N14 89.08(13) 3_666 3_666 ?
N2 Co1 N10 166.55(14) 3_666 . ?
N11 Co1 N15 174.99(12) . 3_666 ?
N14 Co1 N15 76.46(13) 3_666 3_666 ?
N14 Co1 N11 98.69(13) 3_666 . ?
N14 Co1 N10 84.72(14) 3_666 . ?
N10 Co1 N15 103.82(14) . 3_666 ?
N10 Co1 N11 76.68(14) . . ?
N6 Fe1 N8 89.63(13) . . ?
N4 Fe1 N6 88.79(14) . . ?
N4 Fe1 N8 89.89(14) . . ?
C1 Fe1 N6 177.42(15) . . ?
C1 Fe1 N8 92.05(15) . . ?
C1 Fe1 N4 93.17(15) . . ?
C1 Fe1 C2 85.31(16) . . ?
C1 Fe1 C3 86.34(17) . . ?
C2 Fe1 N6 92.91(14) . . ?
C2 Fe1 N8 176.06(15) . . ?
C2 Fe1 N4 93.18(15) . . ?
C2 Fe1 C3 85.84(17) . . ?
C3 Fe1 N6 91.68(16) . . ?
C3 Fe1 N8 91.07(16) . . ?
C3 Fe1 N4 178.93(16) . . ?
C37 N15 Co1 125.9(3) . 3_666 ?
C37 N15 C41 118.2(4) . . ?
C41 N15 Co1 114.3(3) . 3_666 ?
N7 N6 Fe1 117.6(2) . . ?
C10 N6 Fe1 136.0(3) . . ?
C10 N6 N7 106.4(3) . . ?
N6 N7 B1 118.7(3) . . ?
C12 N7 N6 109.8(4) . . ?
C12 N7 B1 131.5(4) . . ?
C1 N1 Co1 179.4(4) . . ?
N9 N8 Fe1 117.1(3) . . ?
C15 N8 Fe1 136.1(3) . . ?
C15 N8 N9 106.7(3) . . ?
C2 N2 Co1 173.3(3) . 3_666 ?
N5 N4 Fe1 117.4(2) . . ?
C5 N4 Fe1 135.8(3) . . ?
C5 N4 N5 106.7(3) . . ?
C25 N11 Co1 116.5(3) . . ?
C29 N11 Co1 125.3(3) . . ?
C29 N11 C25 117.7(4) . . ?
C42 N14 Co1 115.9(3) . 3_666 ?
C47 N14 Co1 125.4(3) . 3_666 ?
C47 N14 C42 118.4(4) . . ?
N8 N9 B1 118.8(3) . . ?
C17 N9 N8 108.9(4) . . ?
C17 N9 B1 132.3(4) . . ?
N4 N5 B1 118.6(3) . . ?
C7 N5 N4 109.9(4) . . ?
C7 N5 B1 131.5(4) . . ?
N1 C1 Fe1 175.8(4) . . ?
C24 N10 Co1 115.9(3) . . ?
C19 N10 Co1 126.1(3) . . ?
C19 N10 C24 117.7(4) . . ?
N2 C2 Fe1 175.1(4) . . ?
N6 C10 C11 109.0(4) . . ?
N6 C10 C9 123.6(4) . . ?
C11 C10 C9 127.4(4) . . ?
N11 C25 C24 114.2(4) . . ?
N11 C25 C26 122.4(4) . . ?
C26 C25 C24 123.5(4) . . ?
C12 C11 C10 107.2(4) . . ?
N11 C29 C28 123.3(4) . . ?
N15 C37 C38 123.6(4) . . ?
N7 C12 C13 123.0(4) . . ?
C11 C12 N7 107.7(4) . . ?
C11 C12 C13 129.3(4) . . ?
N8 C15 C16 109.0(4) . . ?
N8 C15 C14 124.8(4) . . ?
C16 C15 C14 126.2(4) . . ?
N4 C5 C6 108.1(4) . . ?
N4 C5 C4 124.2(4) . . ?
C6 C5 C4 127.7(5) . . ?
C29 C28 C27 119.3(5) . . ?
C40 C39 C38 117.9(4) . . ?
C40 C39 C36 118.8(5) . . ?
C38 C39 C36 123.2(5) . . ?
N9 C17 C16 108.6(4) . . ?
N9 C17 C18 122.7(5) . . ?
C16 C17 C18 128.6(5) . . ?
N15 C41 C40 121.5(4) . . ?
N15 C41 C42 115.8(4) . . ?
C40 C41 C42 122.6(4) . . ?
C17 C16 C15 106.6(4) . . ?
C39 C40 C41 119.8(4) . . ?
N3 C3 Fe1 176.7(4) . . ?
C36 N13 C35 116.3(6) . . ?
C37 C38 C39 119.0(4) . . ?
N10 C24 C25 115.9(4) . . ?
N10 C24 C23 121.6(4) . . ?
C23 C24 C25 122.5(5) . . ?
N14 C42 C41 115.6(4) . . ?
N14 C42 C43 120.7(4) . . ?
C43 C42 C41 123.6(4) . . ?
N14 C47 C46 122.7(5) . . ?
C25 C26 C27 119.2(5) . . ?
C7 C6 C5 107.3(5) . . ?
C44 C46 C47 120.1(5) . . ?
C28 C27 C26 118.0(5) . . ?
C28 C27 C30 122.2(5) . . ?
C26 C27 C30 119.8(5) . . ?
N10 C19 C20 122.3(5) . . ?
N5 C7 C6 108.0(5) . . ?
N5 C7 C8 122.1(5) . . ?
C6 C7 C8 129.9(5) . . ?
C21 C23 C24 120.7(6) . . ?
N13 C36 C39 122.2(6) . . ?
C46 C44 C43 117.4(5) . . ?
C46 C44 C45 121.7(6) . . ?
C43 C44 C45 120.9(6) . . ?
C23 C21 C22 120.4(7) . . ?
C20 C21 C23 117.1(5) . . ?
C20 C21 C22 122.5(6) . . ?
C44 C43 C42 120.6(5) . . ?
C30 N12 C31 118.7(6) . . ?
C21 C20 C19 120.5(5) . . ?
N12 C30 C27 121.3(6) . . ?
C48 N16 C49 125.1(9) . . ?
C48 N16 C50 120.5(11) . . ?
C50 N16 C49 114.3(10) . . ?
C33 C32 C31 113.5(8) . . ?
O1 C48 N16 125.3(9) . . ?
N12 C31 C32 107.3(6) . . ?
C34 C35 N13 111.7(7) . . ?
C32 C33 C34 113.1(9) . . ?
C35 C34 C33 117.8(9) . . ?
O3 Cl1 O5 108.4(7) . . ?
O2 Cl1 O3 114.0(5) . . ?
O2 Cl1 O4 108.4(7) . . ?
O2 Cl1 O5 109.7(8) . . ?
O4 Cl1 O3 109.9(9) . . ?
O4 Cl1 O5 106.2(9) . . ?
N7 B1 N5 108.0(4) . . ?
N9 B1 N7 109.2(4) . . ?
N9 B1 N5 108.3(4) . . ?

_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 -0.378 0.500 963.8 214.5 ?
2 0.500 -0.869 1.000 963.8 214.5 ?

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

data_260k1
_database_code_depnum_ccdc_archive 'CCDC 2014189'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-19
_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         'C96 H112 B2 Co2 Fe2 N30, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H118 B2 Cl2 Co2 Fe2 N32 O8'
_chemical_formula_weight         2218.34
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.019(4)
_cell_length_b                   17.917(3)
_cell_length_c                   27.567(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.420(7)
_cell_angle_gamma                90
_cell_volume                     11366(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      24.745
_cell_measurement_theta_min      2.306
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0697 after correction. The Ratio of minimum to maximum transmission is 0.8559. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68940
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.778
_diffrn_reflns_theta_max         24.778
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_temperature      260.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                7450
_reflns_number_total             9728
_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         0.894
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9728
_refine_ls_number_restraints     901
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+69.2236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C49
 1.5 with sigma of 0.02
 C49-N16
 1.15 with sigma of 0.02
 C28-C29
 1.5 with sigma of 0.02
 C31-C30
 1.5 with sigma of 0.02
 N16-C50
 2.7 with sigma of 0.02
3. Rigid bond restraints
 Cl1B, O4, O3A, O3B, Cl1A, O1, O2B, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, C31, C32, C33, C34, C35, C36, N13, C37, C29, C28, N12, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C49 \\sim N16 \\sim C50: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.02
Cl1A \\sim O2B \\sim O1 \\sim O2A \\sim Cl1B \\sim O4 \\sim O3B \\sim O3A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim C21 \\sim C2 \\sim C13 \\sim C42 \\sim C43 \\sim C22 \\sim C3 \\sim
C38 \\sim C5 \\sim C9 \\sim C16 \\sim C26 \\sim C20 \\sim C48 \\sim C10 \\sim
C4 \\sim C11 \\sim C14 \\sim C41 \\sim C44 \\sim C15 \\sim C40 \\sim C39 \\sim
C23 \\sim C8 \\sim C45 \\sim C18 \\sim C7 \\sim C6 \\sim C17 \\sim C24 \\sim
C47 \\sim C12 \\sim C25 \\sim C27 \\sim C37 \\sim C46 \\sim C19 \\sim C36 \\sim
C35 \\sim C34 \\sim C49 \\sim C50 \\sim C33 \\sim C32 \\sim C31 \\sim C28 \\sim
C29 \\sim C30: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(N16) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O3B(0.5) O3A(0.5) O2B(0.5) O2A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B), C33(H33A,H33B), C32(H32A,
 H32B), C31(H31A,H31B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
6.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C16(H16), C26(H26), C20(H20), C48(H48), C10(H10), C11(H11),
 C14(H14), C41(H41), C44(H44), C15(H15), C39(H39), C23(H23), N12(H12), C7(H7),
 C6(H6), C17(H17), C47(H47), C25(H25), N13(H13), C27(H27), C37(H37)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C46(H46A,H46B,H46C),
 C19(H19A,H19B,H19C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30642(3) 0.58863(3) 0.55547(3) 0.0376(2) Uani 1 1 d . . . . .
Fe1 Fe 0.40144(3) 0.82295(4) 0.48554(3) 0.0375(2) Uani 1 1 d . . . . .
N8 N 0.48400(17) 0.7902(2) 0.49615(17) 0.0439(10) Uani 1 1 d . . . . .
N2 N 0.27465(17) 0.8697(2) 0.46579(17) 0.0434(10) Uani 1 1 d . . . . .
N6 N 0.43021(18) 0.9232(2) 0.46401(17) 0.0455(11) Uani 1 1 d . . . . .
N10 N 0.38667(18) 0.5311(2) 0.56567(16) 0.0443(10) Uani 1 1 d . . . . .
N15 N 0.29776(18) 0.6422(2) 0.62411(16) 0.0440(10) Uani 1 1 d . . . . .
N4 N 0.40460(18) 0.7842(2) 0.41773(17) 0.0444(10) Uani 1 1 d . . . . .
N1 N 0.35111(18) 0.6772(2) 0.52534(17) 0.0434(10) Uani 1 1 d . . . . .
N11 N 0.31204(18) 0.5229(2) 0.49186(17) 0.0461(11) Uani 1 1 d . . . . .
N14 N 0.25959(19) 0.5092(2) 0.59767(16) 0.0447(10) Uani 1 1 d . . . . .
N9 N 0.52142(19) 0.8073(3) 0.45943(19) 0.0525(12) Uani 1 1 d . . . . .
N7 N 0.4748(2) 0.9243(3) 0.43239(19) 0.0543(12) Uani 1 1 d . . . . .
N5 N 0.4510(2) 0.8057(3) 0.39076(18) 0.0555(12) Uani 1 1 d . . . . .
C1 C 0.3713(2) 0.7309(3) 0.5097(2) 0.0400(11) Uani 1 1 d . U . . .
C21 C 0.4005(2) 0.4808(3) 0.5312(2) 0.0512(11) Uani 1 1 d . U . . .
C2 C 0.3221(2) 0.8528(3) 0.4744(2) 0.0411(11) Uani 1 1 d . U . . .
C13 C 0.5158(2) 0.7568(3) 0.5314(2) 0.0498(12) Uani 1 1 d . U . . .
C42 C 0.2591(3) 0.6107(3) 0.6539(2) 0.0523(12) Uani 1 1 d . U . . .
C43 C 0.2345(3) 0.5382(3) 0.6371(2) 0.0509(12) Uani 1 1 d . U . . .
C22 C 0.3594(3) 0.4780(3) 0.4889(2) 0.0549(12) Uani 1 1 d . U . . .
C3 C 0.3944(2) 0.8574(3) 0.5509(2) 0.0485(12) Uani 1 1 d . U . . .
C38 C 0.3216(3) 0.7077(3) 0.6377(2) 0.0566(12) Uani 1 1 d . U . . .
H38 H 0.3478 0.7303 0.6172 0.068 Uiso 1 1 calc R . . . .
C5 C 0.3679(3) 0.7469(3) 0.3873(2) 0.0539(13) Uani 1 1 d . U . . .
C9 C 0.4174(2) 0.9951(3) 0.4736(2) 0.0513(12) Uani 1 1 d . U . . .
N3 N 0.3886(3) 0.8755(3) 0.5909(2) 0.0766(17) Uani 1 1 d . . . . .
C16 C 0.4241(3) 0.5380(3) 0.6028(2) 0.0584(13) Uani 1 1 d . U . . .
H16 H 0.4155 0.5721 0.6270 0.070 Uiso 1 1 calc R . . . .
C26 C 0.2743(3) 0.5240(4) 0.4548(2) 0.0607(13) Uani 1 1 d . U . . .
H26 H 0.2413 0.5536 0.4571 0.073 Uiso 1 1 calc R . . . .
C20 C 0.4496(3) 0.4372(3) 0.5349(3) 0.0594(13) Uani 1 1 d . U . . .
H20 H 0.4570 0.4022 0.5109 0.071 Uiso 1 1 calc R . . . .
C48 C 0.2409(3) 0.4426(3) 0.5819(2) 0.0555(13) Uani 1 1 d . U . . .
H48 H 0.2586 0.4211 0.5554 0.067 Uiso 1 1 calc R . . . .
C10 C 0.4535(3) 1.0407(3) 0.4477(3) 0.0627(15) Uani 1 1 d . U . . .
H10 H 0.4535 1.0926 0.4475 0.075 Uiso 1 1 calc R . . . .
C4 C 0.3137(3) 0.7093(4) 0.4027(3) 0.0631(16) Uani 1 1 d . U . . .
H4A H 0.3232 0.6714 0.4262 0.095 Uiso 1 1 calc GR . . . .
H4B H 0.2945 0.6869 0.3750 0.095 Uiso 1 1 calc GR . . . .
H4C H 0.2883 0.7454 0.4168 0.095 Uiso 1 1 calc GR . . . .
C11 C 0.4893(3) 0.9947(3) 0.4224(3) 0.0631(15) Uani 1 1 d . U . . .
H11 H 0.5185 1.0098 0.4019 0.076 Uiso 1 1 calc R . . . .
C14 C 0.5725(2) 0.7525(3) 0.5173(3) 0.0599(15) Uani 1 1 d . U . . .
H14 H 0.6033 0.7317 0.5351 0.072 Uiso 1 1 calc R . . . .
C41 C 0.2450(3) 0.6433(4) 0.6974(2) 0.0625(13) Uani 1 1 d . U . . .
H41 H 0.2189 0.6198 0.7176 0.075 Uiso 1 1 calc R . . . .
C44 C 0.1892(3) 0.5023(3) 0.6600(2) 0.0598(13) Uani 1 1 d . U . . .
H44 H 0.1722 0.5242 0.6867 0.072 Uiso 1 1 calc R . . . .
C15 C 0.5753(2) 0.7838(3) 0.4731(3) 0.0620(15) Uani 1 1 d . U . . .
H15 H 0.6086 0.7885 0.4550 0.074 Uiso 1 1 calc R . . . .
C40 C 0.2695(3) 0.7107(4) 0.7112(2) 0.0676(14) Uani 1 1 d . U . . .
C39 C 0.3087(3) 0.7430(4) 0.6807(2) 0.0656(14) Uani 1 1 d . U . . .
H39 H 0.3263 0.7881 0.6890 0.079 Uiso 1 1 calc R . . . .
C23 C 0.3695(3) 0.4372(4) 0.4471(2) 0.0638(13) Uani 1 1 d . U . . .
H23 H 0.4028 0.4081 0.4452 0.077 Uiso 1 1 calc R . . . .
C8 C 0.3714(3) 1.0192(3) 0.5075(3) 0.0607(15) Uani 1 1 d . U . . .
H8A H 0.3366 0.9911 0.5010 0.091 Uiso 1 1 calc GR . . . .
H8B H 0.3635 1.0714 0.5029 0.091 Uiso 1 1 calc GR . . . .
H8C H 0.3844 1.0107 0.5403 0.091 Uiso 1 1 calc GR . . . .
N12 N 0.3877(4) 0.3745(5) 0.3529(3) 0.115(3) Uani 1 1 d . U . . .
H12 H 0.4159 0.3752 0.3739 0.138 Uiso 1 1 calc R . . . .
C45 C 0.1695(3) 0.4343(4) 0.6431(2) 0.0631(14) Uani 1 1 d . U . . .
C18 C 0.4875(3) 0.4448(3) 0.5733(3) 0.0624(14) Uani 1 1 d . U . . .
C7 C 0.4424(3) 0.7827(4) 0.3448(3) 0.0719(17) Uani 1 1 d . U . . .
H7 H 0.4672 0.7911 0.3192 0.086 Uiso 1 1 calc R . . . .
C6 C 0.3908(3) 0.7449(4) 0.3419(3) 0.0715(17) Uani 1 1 d . U . . .
H6 H 0.3745 0.7222 0.3144 0.086 Uiso 1 1 calc R . . . .
C17 C 0.4743(3) 0.4986(4) 0.6077(3) 0.0665(15) Uani 1 1 d . U . . .
H17 H 0.4997 0.5075 0.6338 0.080 Uiso 1 1 calc R . . . .
C24 C 0.3306(3) 0.4395(4) 0.4088(3) 0.0734(15) Uani 1 1 d . U . . .
C47 C 0.1962(3) 0.4047(3) 0.6035(2) 0.0636(14) Uani 1 1 d . U . . .
H47 H 0.1841 0.3588 0.5912 0.076 Uiso 1 1 calc R . . . .
C12 C 0.4915(3) 0.7293(4) 0.5776(3) 0.0676(17) Uani 1 1 d . U . . .
H12A H 0.4752 0.7703 0.5950 0.101 Uiso 1 1 calc GR . . . .
H12B H 0.5218 0.7066 0.5970 0.101 Uiso 1 1 calc GR . . . .
H12C H 0.4617 0.6931 0.5706 0.101 Uiso 1 1 calc GR . . . .
C25 C 0.2817(3) 0.4834(4) 0.4130(3) 0.0726(16) Uani 1 1 d . U . . .
H25 H 0.2541 0.4856 0.3878 0.087 Uiso 1 1 calc R . . . .
N13 N 0.2306(4) 0.7143(5) 0.7909(3) 0.112(3) Uani 1 1 d . U . . .
H13 H 0.2178 0.6697 0.7864 0.135 Uiso 1 1 calc R . . . .
C27 C 0.3408(4) 0.4011(5) 0.3625(3) 0.0916(17) Uani 1 1 d . U . . .
H27 H 0.3103 0.3971 0.3399 0.110 Uiso 1 1 calc R . . . .
C37 C 0.2569(4) 0.7467(5) 0.7582(3) 0.0892(16) Uani 1 1 d . U . . .
H37 H 0.2693 0.7955 0.7634 0.107 Uiso 1 1 calc R . . . .
C46 C 0.1193(4) 0.3945(5) 0.6670(3) 0.093(2) Uani 1 1 d . U . . .
H46A H 0.1281 0.3880 0.7009 0.139 Uiso 1 1 calc GR . . . .
H46B H 0.1134 0.3465 0.6521 0.139 Uiso 1 1 calc GR . . . .
H46C H 0.0846 0.4238 0.6630 0.139 Uiso 1 1 calc GR . . . .
C19 C 0.5411(3) 0.3962(4) 0.5794(3) 0.086(2) Uani 1 1 d . U . . .
H19A H 0.5301 0.3480 0.5913 0.129 Uiso 1 1 calc GR . . . .
H19B H 0.5679 0.4192 0.6021 0.129 Uiso 1 1 calc GR . . . .
H19C H 0.5593 0.3906 0.5486 0.129 Uiso 1 1 calc GR . . . .
C36 C 0.2217(5) 0.7526(7) 0.8371(4) 0.128(2) Uani 1 1 d . U . . .
H36A H 0.2382 0.8024 0.8356 0.153 Uiso 1 1 calc R . . . .
H36B H 0.2421 0.7257 0.8629 0.153 Uiso 1 1 calc R . . . .
C35 C 0.1596(6) 0.7583(7) 0.8488(4) 0.136(2) Uani 1 1 d . U . . .
H35A H 0.1449 0.7081 0.8532 0.164 Uiso 1 1 calc R . . . .
H35B H 0.1570 0.7837 0.8798 0.164 Uiso 1 1 calc R . . . .
C34 C 0.1205(6) 0.7968(8) 0.8137(5) 0.150(2) Uani 1 1 d . U . . .
H34A H 0.0809 0.7919 0.8244 0.180 Uiso 1 1 calc R . . . .
H34B H 0.1229 0.7722 0.7825 0.180 Uiso 1 1 calc R . . . .
Cl1B Cl 0.7500 0.7500 0.5000 0.1397(17) Uani 1 2 d S TU P . .
O4 O 0.7082(4) 0.7052(6) 0.4756(5) 0.206(4) Uani 1 1 d . U . . .
O3B O 0.7842(7) 0.7528(11) 0.4554(6) 0.154(5) Uani 0.5 1 d . U . . .
O3A O 0.7167(5) 0.8172(10) 0.4865(7) 0.153(5) Uani 0.5 1 d . U . . .
C49 C 0.6752(10) 1.0084(14) 0.3067(9) 0.242(7) Uani 1 1 d D U . . .
N16 N 0.6440(10) 0.9591(13) 0.3239(8) 0.320(9) Uani 1 1 d D U . . .
C50 C 0.7184(8) 1.0541(9) 0.2878(6) 0.192(6) Uani 1 1 d D U . . .
H50A H 0.7500 1.0237 0.2773 0.288 Uiso 1 1 calc GR . . . .
H50B H 0.7322 1.0880 0.3125 0.288 Uiso 1 1 calc GR . . . .
H50C H 0.7026 1.0819 0.2608 0.288 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.0000 0.5662(4) 0.7500 0.198(3) Uani 1 2 d S TU P . .
O2B O -0.0327(11) 0.6318(13) 0.7338(7) 0.206(4) Uani 0.5 1 d . U . . .
O1 O 0.0021(7) 0.5305(8) 0.7099(4) 0.246(4) Uani 1 1 d . U . . .
O2A O -0.0697(14) 0.5640(14) 0.7671(8) 0.217(4) Uani 0.5 1 d . U . . .
C33 C 0.1342(7) 0.8797(9) 0.8073(5) 0.167(3) Uani 1 1 d . U . . .
H33A H 0.1309 0.9041 0.8385 0.201 Uiso 1 1 calc R . . . .
H33B H 0.1743 0.8843 0.7977 0.201 Uiso 1 1 calc R . . . .
C32 C 0.0985(7) 0.9185(9) 0.7729(6) 0.175(3) Uani 1 1 d . U . . .
H32A H 0.0585 0.9181 0.7831 0.210 Uiso 1 1 calc R . . . .
H32B H 0.1001 0.8942 0.7415 0.210 Uiso 1 1 calc R . . . .
C31 C 0.1194(7) 0.9969(9) 0.7689(5) 0.176(3) Uani 1 1 d D U . . .
H31A H 0.1155 1.0222 0.7998 0.211 Uiso 1 1 calc R . . . .
H31B H 0.1602 0.9972 0.7608 0.211 Uiso 1 1 calc R . . . .
C28 C 0.3955(5) 0.3412(6) 0.3048(4) 0.117(2) Uani 1 1 d D U . . .
H28A H 0.4143 0.2930 0.3084 0.140 Uiso 1 1 calc R . . . .
H28B H 0.3579 0.3335 0.2890 0.140 Uiso 1 1 calc R . . . .
C29 C 0.4297(6) 0.3881(8) 0.2759(5) 0.154(3) Uani 1 1 d D U . . .
H29A H 0.4319 0.3647 0.2442 0.185 Uiso 1 1 calc R . . . .
H29B H 0.4687 0.3878 0.2900 0.185 Uiso 1 1 calc R . . . .
C30 C 0.0861(8) 1.0347(9) 0.7322(6) 0.185(3) Uani 1 1 d D U . . .
H30A H 0.0490 1.0090 0.7319 0.222 Uiso 1 1 calc R . . . .
H30B H 0.1043 1.0202 0.7024 0.222 Uiso 1 1 calc R . . . .
B1 B 0.5008(3) 0.8512(4) 0.4149(3) 0.0588(18) Uani 1 1 d . . . . .
H1 H 0.538(3) 0.867(4) 0.387(2) 0.08(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.080(4) 7_566 ?
Co1 N10 2.128(4) . ?
Co1 N15 2.136(4) . ?
Co1 N1 2.076(4) . ?
Co1 N11 2.119(5) . ?
Co1 N14 2.145(4) . ?
Fe1 N8 2.004(4) . ?
Fe1 N6 2.009(4) . ?
Fe1 N4 1.997(5) . ?
Fe1 C1 1.915(5) . ?
Fe1 C2 1.921(5) . ?
Fe1 C3 1.914(7) . ?
N8 N9 1.380(6) . ?
N8 C13 1.341(7) . ?
N2 Co1 2.080(4) 7_566 ?
N2 C2 1.152(6) . ?
N6 N7 1.363(6) . ?
N6 C9 1.349(7) . ?
N10 C21 1.355(7) . ?
N10 C16 1.328(7) . ?
N15 C42 1.351(7) . ?
N15 C38 1.344(7) . ?
N4 N5 1.372(6) . ?
N4 C5 1.353(7) . ?
N1 C1 1.156(6) . ?
N11 C22 1.359(7) . ?
N11 C26 1.325(8) . ?
N14 C43 1.348(7) . ?
N14 C48 1.337(7) . ?
N9 C15 1.354(7) . ?
N9 B1 1.524(9) . ?
N7 C11 1.335(7) . ?
N7 B1 1.524(9) . ?
N5 C7 1.343(8) . ?
N5 B1 1.543(9) . ?
C21 C22 1.483(9) . ?
C21 C20 1.375(8) . ?
C13 C14 1.374(8) . ?
C13 C12 1.489(9) . ?
C42 C43 1.485(8) . ?
C42 C41 1.380(8) . ?
C43 C44 1.391(8) . ?
C22 C23 1.389(8) . ?
C3 N3 1.161(8) . ?
C38 C39 1.384(9) . ?
C5 C4 1.490(9) . ?
C5 C6 1.371(9) . ?
C9 C10 1.377(8) . ?
C9 C8 1.494(8) . ?
C16 C17 1.358(8) . ?
C26 C25 1.376(9) . ?
C20 C18 1.362(9) . ?
C48 C47 1.380(8) . ?
C10 C11 1.369(9) . ?
C14 C15 1.345(9) . ?
C41 C40 1.382(9) . ?
C44 C45 1.378(9) . ?
C40 C39 1.376(10) . ?
C40 C37 1.480(10) . ?
C23 C24 1.368(10) . ?
N12 C27 1.215(10) . ?
N12 C28 1.468(11) . ?
C45 C47 1.371(9) . ?
C45 C46 1.523(9) . ?
C18 C17 1.391(9) . ?
C18 C19 1.514(8) . ?
C7 C6 1.367(10) . ?
C24 C25 1.381(10) . ?
C24 C27 1.473(10) . ?
N13 C37 1.242(11) . ?
N13 C36 1.467(11) . ?
C36 C35 1.476(15) . ?
C35 C34 1.476(17) . ?
C34 C33 1.529(18) . ?
Cl1B O4 1.411(9) . ?
Cl1B O4 1.411(9) 7_666 ?
Cl1B O3B 1.477(17) 7_666 ?
Cl1B O3B 1.477(17) . ?
Cl1B O3A 1.469(17) . ?
Cl1B O3A 1.469(17) 7_666 ?
C49 N16 1.241(15) . ?
C49 C50 1.397(14) . ?
Cl1A O2B 1.46(2) 2_556 ?
Cl1A O2B 1.46(2) . ?
Cl1A O1 1.278(11) . ?
Cl1A O1 1.278(11) 2_556 ?
Cl1A O2A 1.68(3) . ?
Cl1A O2A 1.68(3) 2_556 ?
O2B O2B 1.73(5) 2_556 ?
O2B O2A 1.76(3) . ?
O1 O2A 1.77(3) 2_556 ?
O2A O1 1.77(3) 2_556 ?
C33 C32 1.421(18) . ?
C32 C31 1.488(19) . ?
C31 C30 1.427(14) . ?
C28 C29 1.411(12) . ?
C29 C30 1.445(18) 7_566 ?
C30 C29 1.445(18) 7_566 ?

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 N10 168.70(18) 7_566 . ?
N2 Co1 N15 89.18(17) 7_566 . ?
N2 Co1 N11 92.24(17) 7_566 . ?
N2 Co1 N14 86.07(17) 7_566 . ?
N10 Co1 N15 101.56(17) . . ?
N10 Co1 N14 93.05(17) . . ?
N15 Co1 N14 76.03(17) . . ?
N1 Co1 N2 93.62(16) . 7_566 ?
N1 Co1 N10 89.20(17) . . ?
N1 Co1 N15 93.94(17) . . ?
N1 Co1 N11 93.04(18) . . ?
N1 Co1 N14 169.97(17) . . ?
N11 Co1 N10 76.67(17) . . ?
N11 Co1 N15 172.77(17) . . ?
N11 Co1 N14 96.99(17) . . ?
N8 Fe1 N6 89.24(17) . . ?
N4 Fe1 N8 88.76(18) . . ?
N4 Fe1 N6 90.81(19) . . ?
C1 Fe1 N8 92.69(18) . . ?
C1 Fe1 N6 176.0(2) . . ?
C1 Fe1 N4 92.7(2) . . ?
C1 Fe1 C2 86.8(2) . . ?
C2 Fe1 N8 178.8(2) . . ?
C2 Fe1 N6 91.32(19) . . ?
C2 Fe1 N4 90.2(2) . . ?
C3 Fe1 N8 93.4(2) . . ?
C3 Fe1 N6 91.5(2) . . ?
C3 Fe1 N4 176.9(2) . . ?
C3 Fe1 C1 84.9(2) . . ?
C3 Fe1 C2 87.6(2) . . ?
N9 N8 Fe1 115.8(3) . . ?
C13 N8 Fe1 137.3(4) . . ?
C13 N8 N9 106.9(4) . . ?
C2 N2 Co1 172.4(4) . 7_566 ?
N7 N6 Fe1 117.4(3) . . ?
C9 N6 Fe1 136.1(4) . . ?
C9 N6 N7 106.5(4) . . ?
C21 N10 Co1 116.6(4) . . ?
C16 N10 Co1 127.0(4) . . ?
C16 N10 C21 116.3(5) . . ?
C42 N15 Co1 115.4(4) . . ?
C38 N15 Co1 126.3(4) . . ?
C38 N15 C42 117.8(5) . . ?
N5 N4 Fe1 117.2(4) . . ?
C5 N4 Fe1 135.7(4) . . ?
C5 N4 N5 106.6(5) . . ?
C1 N1 Co1 173.2(4) . . ?
C22 N11 Co1 116.3(4) . . ?
C26 N11 Co1 125.3(4) . . ?
C26 N11 C22 118.4(5) . . ?
C43 N14 Co1 114.3(3) . . ?
C48 N14 Co1 125.3(4) . . ?
C48 N14 C43 117.7(5) . . ?
N8 N9 B1 121.2(4) . . ?
C15 N9 N8 108.1(5) . . ?
C15 N9 B1 130.5(5) . . ?
N6 N7 B1 119.9(5) . . ?
C11 N7 N6 109.9(5) . . ?
C11 N7 B1 130.1(5) . . ?
N4 N5 B1 119.7(5) . . ?
C7 N5 N4 109.0(5) . . ?
C7 N5 B1 131.3(6) . . ?
N1 C1 Fe1 176.7(4) . . ?
N10 C21 C22 114.6(5) . . ?
N10 C21 C20 122.2(6) . . ?
C20 C21 C22 123.2(5) . . ?
N2 C2 Fe1 177.3(5) . . ?
N8 C13 C14 109.1(6) . . ?
N8 C13 C12 123.9(5) . . ?
C14 C13 C12 127.0(5) . . ?
N15 C42 C43 115.3(5) . . ?
N15 C42 C41 121.6(6) . . ?
C41 C42 C43 123.1(6) . . ?
N14 C43 C42 115.0(5) . . ?
N14 C43 C44 121.9(5) . . ?
C44 C43 C42 123.2(5) . . ?
N11 C22 C21 115.5(5) . . ?
N11 C22 C23 120.8(6) . . ?
C23 C22 C21 123.5(5) . . ?
N3 C3 Fe1 177.0(5) . . ?
N15 C38 C39 122.8(6) . . ?
N4 C5 C4 124.2(6) . . ?
N4 C5 C6 109.4(6) . . ?
C6 C5 C4 126.3(6) . . ?
N6 C9 C10 109.1(5) . . ?
N6 C9 C8 124.1(5) . . ?
C10 C9 C8 126.7(5) . . ?
N10 C16 C17 124.2(6) . . ?
N11 C26 C25 123.0(6) . . ?
C18 C20 C21 120.8(6) . . ?
N14 C48 C47 122.5(6) . . ?
C11 C10 C9 106.5(5) . . ?
N7 C11 C10 107.9(5) . . ?
C15 C14 C13 107.3(5) . . ?
C42 C41 C40 120.5(6) . . ?
C45 C44 C43 120.0(6) . . ?
C14 C15 N9 108.6(5) . . ?
C41 C40 C37 122.3(7) . . ?
C39 C40 C41 117.9(6) . . ?
C39 C40 C37 119.7(7) . . ?
C40 C39 C38 119.4(6) . . ?
C24 C23 C22 120.3(6) . . ?
C27 N12 C28 119.1(9) . . ?
C44 C45 C46 121.0(7) . . ?
C47 C45 C44 117.5(6) . . ?
C47 C45 C46 121.6(6) . . ?
C20 C18 C17 116.9(6) . . ?
C20 C18 C19 122.2(6) . . ?
C17 C18 C19 120.9(7) . . ?
N5 C7 C6 108.4(6) . . ?
C7 C6 C5 106.6(6) . . ?
C16 C17 C18 119.6(7) . . ?
C23 C24 C25 118.2(6) . . ?
C23 C24 C27 122.6(7) . . ?
C25 C24 C27 119.1(7) . . ?
C45 C47 C48 120.4(6) . . ?
C26 C25 C24 119.3(7) . . ?
C37 N13 C36 119.6(9) . . ?
N12 C27 C24 122.3(9) . . ?
N13 C37 C40 122.7(8) . . ?
N13 C36 C35 112.3(9) . . ?
C34 C35 C36 117.9(11) . . ?
C35 C34 C33 113.9(13) . . ?
O4 Cl1B O4 180.0 . 7_666 ?
O4 Cl1B O3B 90.3(8) 7_666 . ?
O4 Cl1B O3B 89.7(8) . . ?
O4 Cl1B O3B 89.7(8) 7_666 7_666 ?
O4 Cl1B O3B 90.3(8) . 7_666 ?
O4 Cl1B O3A 90.0(7) . 7_666 ?
O4 Cl1B O3A 90.0(7) . . ?
O4 Cl1B O3A 90.0(7) 7_666 . ?
O4 Cl1B O3A 90.0(7) 7_666 7_666 ?
O3B Cl1B O3B 180.0 . 7_666 ?
O3A Cl1B O3B 92.7(9) 7_666 7_666 ?
O3A Cl1B O3B 87.3(9) 7_666 . ?
O3A Cl1B O3B 87.3(9) . 7_666 ?
O3A Cl1B O3B 92.7(9) . . ?
O3A Cl1B O3A 180.0 . 7_666 ?
N16 C49 C50 170(3) . . ?
O2B Cl1A O2B 72.8(18) 2_556 . ?
O2B Cl1A O2A 67.5(12) . . ?
O2B Cl1A O2A 114.9(14) 2_556 . ?
O2B Cl1A O2A 67.5(12) 2_556 2_556 ?
O2B Cl1A O2A 114.9(14) . 2_556 ?
O1 Cl1A O2B 129.6(11) 2_556 . ?
O1 Cl1A O2B 129.6(11) . 2_556 ?
O1 Cl1A O2B 99.7(10) 2_556 2_556 ?
O1 Cl1A O2B 99.7(10) . . ?
O1 Cl1A O1 120.0(14) . 2_556 ?
O1 Cl1A O2A 71.9(9) . 2_556 ?
O1 Cl1A O2A 106.7(11) . . ?
O1 Cl1A O2A 71.9(9) 2_556 . ?
O1 Cl1A O2A 106.7(11) 2_556 2_556 ?
O2A Cl1A O2A 177.3(18) . 2_556 ?
Cl1A O2B O2B 53.6(9) . 2_556 ?
Cl1A O2B O2A 62.4(13) . . ?
O2B O2B O2A 99.0(15) 2_556 . ?
Cl1A O1 O2A 64.8(10) . 2_556 ?
Cl1A O2A O2B 50.2(11) . . ?
Cl1A O2A O1 43.3(9) . 2_556 ?
O2B O2A O1 89.3(17) . 2_556 ?
C32 C33 C34 115.9(15) . . ?
C33 C32 C31 109.1(15) . . ?
C30 C31 C32 109.3(16) . . ?
C29 C28 N12 110.6(10) . . ?
C28 C29 C30 121.1(13) . 7_566 ?
C31 C30 C29 133.9(16) . 7_566 ?
N9 B1 N7 107.8(6) . . ?
N9 B1 N5 106.8(5) . . ?
N7 B1 N5 107.2(5) . . ?

_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 0.169 0.250 29.5 1.4 MeCN?
2 0.000 0.321 0.750 140.6 29.3 ?
3 0.000 0.679 0.250 140.6 29.2 ?
4 0.000 0.831 0.750 29.5 1.4 ?
5 0.156 0.081 0.165 12.6 0.0 ?
6 0.156 0.919 0.665 12.6 0.0 ?
7 0.344 0.419 0.835 12.6 0.0 ?
8 0.344 0.581 0.335 12.6 0.0 ?
9 0.500 0.179 0.250 140.6 29.2 ?
10 0.500 0.821 0.750 140.6 29.3 ?
11 0.500 0.331 0.750 29.5 1.4 ?
12 0.500 0.669 0.250 29.5 1.4 ?
13 0.656 0.419 0.665 12.6 0.0 ?
14 0.656 0.581 0.165 12.6 0.0 ?
15 0.844 0.081 0.335 12.6 0.0 ?
16 0.844 0.919 0.835 12.6 0.0 ?

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

data_260k
_database_code_depnum_ccdc_archive 'CCDC 2014193'
loop_
_audit_author_name
_audit_author_address
'Lingyi Meng'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_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         
'C104 H124 B2 Co2 Fe2 N30, 2(Cl O4), 4(C2 H3 N), C2 N'
_chemical_formula_sum            'C114 H136 B2 Cl2 Co2 Fe2 N35 O8'
_chemical_formula_weight         2446.65
_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                   14.246(2)
_cell_length_b                   15.814(2)
_cell_length_c                   16.329(2)
_cell_angle_alpha                72.318(5)
_cell_angle_beta                 73.993(5)
_cell_angle_gamma                69.773(5)
_cell_volume                     3228.3(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      26.401
_cell_measurement_theta_min      2.586
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1281 before and 0.0633 after correction. The Ratio of minimum to maximum transmission is 0.8205. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1279
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53402
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.581
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      260.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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                9704
_reflns_number_total             13284
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         13284
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.054
_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)+(0.1108P)²+2.4803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1927
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  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
2. Restrained distances
 C58-N18B
 1.3 with sigma of 0.02
 C36-C35
 1.5 with sigma of 0.02
 C37-C36
 1.5 with sigma of 0.02
 C57B-C56
 1.5 with sigma of 0.02
 C56-N17B
 1.2 with sigma of 0.02
 C33-C34
 1.5 with sigma of 0.02
 C54-C55
 1.55 with sigma of 0.02
 C54-N16
 1.05 with sigma of 0.02
 N16-C55
 2.6 with sigma of 0.02
3. Rigid bond restraints
 C33, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 H28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39A \\sim C39B \\sim C40 \\sim C41: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
H28: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.02
C55 \\sim C54 \\sim N16: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: N17B(0.5) C57A(0.5) H57A(0.5) H57B(0.5) H57C(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) H40D(0.5) C39B(0.5) H39A(0.5) H39B(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) H38D(0.5) C39A(0.5) H39C(0.5) H39D(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) C57B(0.5) H57D(0.5) H57E(0.5) H57F(0.5) N17A(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) N18A(0.25) N18B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C41(H41A,H41B), C40(H40A,H40B), C40(H40C,
 H40D), C37(H37A,H37B), C36(H36A,H36B), C39B(H39A,H39B), C38(H38A,H38B),
 C38(H38C,H38D), C39A(H39C,H39D), C35(H35A,H35B), C34(H34A,H34B), C33(H33A,H33B)
6.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C20(H20), C19(H19), C49(H49), C26(H26), C53(H53), C52(H52),
 C44(H44), C16(H16), C29(H29), C23(H23), C28(H28), C46(H46), C6(H6), C11(H11),
 C30(H30), C42(H42)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C51(H51A,H51B,H51C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C),
  C57A(H57A,H57B,H57C), C57B(H57D,H57E,H57F), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.48406(3) 0.34610(3) 0.89161(2) 0.03712(13) Uani 1 1 d . . . . .
Fe1 Fe 0.64160(3) 0.61364(3) 0.79009(3) 0.03606(14) Uani 1 1 d . . . . .
Cl1 Cl 0.26578(8) 0.12632(7) 0.79515(7) 0.0616(3) Uani 1 1 d . . . . .
N9 N 0.6800(2) 0.70274(19) 0.60644(16) 0.0431(6) Uani 1 1 d . . . . .
N11 N 0.3469(2) 0.40739(18) 0.84113(17) 0.0408(6) Uani 1 1 d . . . . .
N4 N 0.5163(2) 0.71445(19) 0.76418(17) 0.0419(6) Uani 1 1 d . . . . .
N10 N 0.5214(2) 0.30266(18) 0.77121(16) 0.0400(6) Uani 1 1 d . . . . .
N8 N 0.6832(2) 0.61752(18) 0.66216(16) 0.0410(6) Uani 1 1 d . . . . .
N14 N 0.5490(2) 0.78328(19) 1.03858(17) 0.0429(6) Uani 1 1 d . . . . .
N15 N 0.3795(2) 0.73808(18) 1.06178(17) 0.0423(6) Uani 1 1 d . . . . .
N2 N 0.5762(2) 0.6141(2) 0.98639(17) 0.0443(6) Uani 1 1 d . . . . .
N1 N 0.5408(2) 0.45950(19) 0.83397(17) 0.0418(6) Uani 1 1 d . . . . .
N6 N 0.7164(2) 0.7073(2) 0.77340(17) 0.0456(6) Uani 1 1 d . . . . .
N5 N 0.5274(2) 0.78986(19) 0.69727(18) 0.0480(7) Uani 1 1 d . . . . .
O3 O 0.2369(3) 0.2236(2) 0.7669(2) 0.0898(10) Uani 1 1 d . . . . .
N7 N 0.7007(2) 0.7837(2) 0.70493(19) 0.0517(7) Uani 1 1 d . . . . .
C25 C 0.3455(2) 0.3845(2) 0.7682(2) 0.0393(7) Uani 1 1 d . . . . .
C48 C 0.4834(2) 0.8403(2) 0.9864(2) 0.0415(7) Uani 1 1 d . . . . .
C24 C 0.4427(2) 0.3226(2) 0.7313(2) 0.0400(7) Uani 1 1 d . . . . .
C43 C 0.2915(3) 0.7162(3) 1.0816(2) 0.0502(8) Uani 1 1 d . . . . .
H43 H 0.2867 0.6613 1.1224 0.060 Uiso 1 1 calc R . . . .
C20 C 0.6280(3) 0.2150(3) 0.6665(2) 0.0545(9) Uani 1 1 d . . . . .
H20 H 0.6927 0.1801 0.6449 0.065 Uiso 1 1 calc R . . . .
C47 C 0.3858(3) 0.8177(2) 1.0029(2) 0.0426(7) Uani 1 1 d . . . . .
C19 C 0.6122(3) 0.2504(2) 0.7383(2) 0.0476(8) Uani 1 1 d . . . . .
H19 H 0.6670 0.2373 0.7650 0.057 Uiso 1 1 calc R . . . .
C49 C 0.5041(3) 0.9174(2) 0.9241(2) 0.0508(8) Uani 1 1 d . . . . .
H49 H 0.4575 0.9551 0.8883 0.061 Uiso 1 1 calc R . . . .
C17 C 0.7199(3) 0.6926(3) 0.5235(2) 0.0472(8) Uani 1 1 d . . . . .
C21 C 0.5469(3) 0.2317(3) 0.6266(2) 0.0528(8) Uani 1 1 d . . . . .
C2 C 0.6007(2) 0.6117(2) 0.9141(2) 0.0395(7) Uani 1 1 d . . . . .
C1 C 0.5769(2) 0.5187(2) 0.81514(19) 0.0384(7) Uani 1 1 d . . . . .
N3 N 0.8332(3) 0.4513(3) 0.8252(2) 0.0679(9) Uani 1 1 d . . . . .
C3 C 0.7626(3) 0.5130(3) 0.8130(2) 0.0468(8) Uani 1 1 d . . . . .
C26 C 0.2599(3) 0.4183(3) 0.7305(2) 0.0485(8) Uani 1 1 d . . . . .
H26 H 0.2612 0.4015 0.6802 0.058 Uiso 1 1 calc R . . . .
N12 N 0.0792(2) 0.5047(3) 0.6562(2) 0.0676(9) Uani 1 1 d . . . . .
C15 C 0.7231(2) 0.5549(2) 0.6122(2) 0.0447(7) Uani 1 1 d . . . . .
C14 C 0.7377(3) 0.4531(3) 0.6471(3) 0.0614(10) Uani 1 1 d . . . . .
H14A H 0.7830 0.4295 0.6880 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.7664 0.4224 0.5995 0.092 Uiso 1 1 calc GR . . . .
H14C H 0.6731 0.4421 0.6760 0.092 Uiso 1 1 calc GR . . . .
O2 O 0.2335(4) 0.1007(3) 0.8877(2) 0.1128(15) Uani 1 1 d . . . . .
C53 C 0.6345(3) 0.8046(3) 1.0320(2) 0.0518(8) Uani 1 1 d . . . . .
H53 H 0.6792 0.7669 1.0694 0.062 Uiso 1 1 calc R . . . .
C5 C 0.4156(3) 0.7301(3) 0.7979(2) 0.0489(8) Uani 1 1 d . . . . .
C52 C 0.6586(3) 0.8808(3) 0.9714(3) 0.0555(9) Uani 1 1 d . . . . .
H52 H 0.7187 0.8933 0.9687 0.067 Uiso 1 1 calc R . . . .
C44 C 0.2083(3) 0.7705(3) 1.0446(2) 0.0543(9) Uani 1 1 d . . . . .
H44 H 0.1485 0.7531 1.0607 0.065 Uiso 1 1 calc R . . . .
C4 C 0.3703(3) 0.6629(3) 0.8694(3) 0.0574(9) Uani 1 1 d . . . . .
H4A H 0.3748 0.6114 0.8475 0.086 Uiso 1 1 calc GR . . . .
H4B H 0.3001 0.6928 0.8901 0.086 Uiso 1 1 calc GR . . . .
H4C H 0.4068 0.6411 0.9167 0.086 Uiso 1 1 calc GR . . . .
C16 C 0.7466(3) 0.6006(3) 0.5251(2) 0.0523(9) Uani 1 1 d . . . . .
H16 H 0.7751 0.5736 0.4772 0.063 Uiso 1 1 calc R . . . .
C29 C 0.2626(3) 0.4656(3) 0.8767(2) 0.0510(8) Uani 1 1 d . . . . .
H29 H 0.2630 0.4827 0.9262 0.061 Uiso 1 1 calc R . . . .
C23 C 0.4536(3) 0.2876(3) 0.6595(2) 0.0499(8) Uani 1 1 d . . . . .
H23 H 0.3979 0.3019 0.6334 0.060 Uiso 1 1 calc R . . . .
C50 C 0.5935(3) 0.9382(2) 0.9150(2) 0.0506(8) Uani 1 1 d . . . . .
C28 C 0.1747(3) 0.5009(3) 0.8416(3) 0.0610(10) Uani 1 1 d . . . . .
H28 H 0.1173 0.5408 0.8678 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7801(3) 0.7165(3) 0.8147(2) 0.0544(9) Uani 1 1 d . . . . .
C7 C 0.4355(3) 0.8519(3) 0.6901(2) 0.0573(9) Uani 1 1 d . . . . .
C46 C 0.3047(3) 0.8750(2) 0.9629(2) 0.0524(8) Uani 1 1 d . . . . .
H46 H 0.3109 0.9295 0.9221 0.063 Uiso 1 1 calc R . . . .
C6 C 0.3641(3) 0.8162(3) 0.7528(3) 0.0615(10) Uani 1 1 d . . . . .
H6 H 0.2942 0.8444 0.7634 0.074 Uiso 1 1 calc R . . . .
C27 C 0.1725(3) 0.4770(3) 0.7677(2) 0.0534(8) Uani 1 1 d . . . . .
C12 C 0.7549(4) 0.8386(3) 0.7051(3) 0.0662(11) Uani 1 1 d . . . . .
C9 C 0.8167(3) 0.6486(3) 0.8934(3) 0.0671(11) Uani 1 1 d . . . . .
H9A H 0.7663 0.6596 0.9449 0.101 Uiso 1 1 calc GR . . . .
H9B H 0.8792 0.6556 0.8981 0.101 Uiso 1 1 calc GR . . . .
H9C H 0.8282 0.5868 0.8880 0.101 Uiso 1 1 calc GR . . . .
N13 N 0.0483(3) 0.8937(3) 0.9512(3) 0.0785(11) Uani 1 1 d . . . . .
C45 C 0.2149(3) 0.8520(3) 0.9828(3) 0.0532(8) Uani 1 1 d . . . . .
C18 C 0.7319(3) 0.7730(3) 0.4479(2) 0.0665(11) Uani 1 1 d . . . . .
H18A H 0.6659 0.8137 0.4389 0.100 Uiso 1 1 calc GR . . . .
H18B H 0.7679 0.7506 0.3960 0.100 Uiso 1 1 calc GR . . . .
H18C H 0.7697 0.8059 0.4604 0.100 Uiso 1 1 calc GR . . . .
C51 C 0.6173(4) 1.0205(3) 0.8481(3) 0.0711(12) Uani 1 1 d . . . . .
H51A H 0.6539 1.0026 0.7943 0.107 Uiso 1 1 calc GR . . . .
H51B H 0.6583 1.0436 0.8689 0.107 Uiso 1 1 calc GR . . . .
H51C H 0.5550 1.0680 0.8384 0.107 Uiso 1 1 calc GR . . . .
O4 O 0.3723(3) 0.0910(3) 0.7715(4) 0.1392(18) Uani 1 1 d . . . . .
C11 C 0.8050(4) 0.7987(3) 0.7729(3) 0.0715(12) Uani 1 1 d . . . . .
H11 H 0.8478 0.8219 0.7884 0.086 Uiso 1 1 calc R . . . .
C30 C 0.0797(3) 0.5148(3) 0.7288(3) 0.0675(11) Uani 1 1 d . . . . .
H30 H 0.0197 0.5473 0.7598 0.081 Uiso 1 1 calc R . . . .
C8 C 0.4215(4) 0.9428(3) 0.6242(3) 0.0793(13) Uani 1 1 d . . . . .
H8A H 0.4689 0.9729 0.6258 0.119 Uiso 1 1 calc GR . . . .
H8B H 0.3532 0.9814 0.6379 0.119 Uiso 1 1 calc GR . . . .
H8C H 0.4336 0.9324 0.5668 0.119 Uiso 1 1 calc GR . . . .
C22 C 0.5590(4) 0.1894(4) 0.5521(3) 0.0808(14) Uani 1 1 d . . . . .
H22A H 0.6301 0.1678 0.5277 0.121 Uiso 1 1 calc GR . . . .
H22B H 0.5243 0.2350 0.5078 0.121 Uiso 1 1 calc GR . . . .
H22C H 0.5302 0.1382 0.5732 0.121 Uiso 1 1 calc GR . . . .
C31 C -0.0148(3) 0.5513(4) 0.6199(3) 0.0811(13) Uani 1 1 d . U . . .
H31A H -0.0358 0.5061 0.6058 0.097 Uiso 1 1 calc R . . . .
H31B H -0.0689 0.5786 0.6636 0.097 Uiso 1 1 calc R . . . .
C13 C 0.7520(5) 0.9300(4) 0.6360(4) 0.0983(18) Uani 1 1 d . . . . .
H13A H 0.7790 0.9173 0.5789 0.147 Uiso 1 1 calc GR . . . .
H13B H 0.7923 0.9613 0.6475 0.147 Uiso 1 1 calc GR . . . .
H13C H 0.6828 0.9686 0.6385 0.147 Uiso 1 1 calc GR . . . .
C42 C 0.1296(3) 0.9131(3) 0.9382(3) 0.0698(12) Uani 1 1 d . . . . .
H42 H 0.1370 0.9681 0.8989 0.084 Uiso 1 1 calc R . . . .
C32 C 0.0011(5) 0.6237(5) 0.5411(4) 0.1029(17) Uani 1 1 d . U . . .
H32A H -0.0594 0.6482 0.5152 0.124 Uiso 1 1 calc R . . A .
H32B H 0.0574 0.5964 0.4988 0.124 Uiso 1 1 calc R . . A .
C41 C -0.0294(4) 0.9584(5) 0.9009(4) 0.1033(18) Uani 1 1 d . U . . .
H41A H -0.0934 0.9761 0.9408 0.124 Uiso 1 1 calc R . . . .
H41B H -0.0089 1.0140 0.8698 0.124 Uiso 1 1 calc R . . . .
N17B N 0.1422(17) 0.832(2) 0.273(3) 0.172(14) Uani 0.5 1 d D . P B 2
C57A C 0.002(3) 0.764(3) 0.256(3) 0.20(2) Uani 0.5 1 d . . P B 2
H57A H -0.0632 0.7926 0.2885 0.294 Uiso 0.5 1 calc GR . P B 2
H57B H 0.0170 0.6978 0.2769 0.294 Uiso 0.5 1 calc GR . P B 2
H57C H -0.0011 0.7806 0.1952 0.294 Uiso 0.5 1 calc GR . P B 2
C40 C -0.0442(5) 0.9179(6) 0.8387(5) 0.129(2) Uani 1 1 d . U . . .
H40A H -0.0901 0.9675 0.8041 0.154 Uiso 0.5 1 calc R . P C 1
H40B H -0.0821 0.8741 0.8730 0.154 Uiso 0.5 1 calc R . P C 1
H40C H -0.1094 0.9492 0.8205 0.154 Uiso 0.5 1 calc R . P D 2
H40D H -0.0368 0.8521 0.8607 0.154 Uiso 0.5 1 calc R . P D 2
C37 C 0.1379(7) 0.9052(8) 0.6128(6) 0.166(3) Uani 1 1 d D U . . .
H37A H 0.2013 0.8802 0.6345 0.200 Uiso 1 1 calc R . . . .
H37B H 0.1434 0.9606 0.5675 0.200 Uiso 1 1 calc R . . . .
C36 C 0.1344(8) 0.8346(8) 0.5671(7) 0.180(3) Uani 1 1 d D U . . .
H36A H 0.1956 0.8247 0.5224 0.216 Uiso 1 1 calc R . . . .
H36B H 0.1377 0.7762 0.6100 0.216 Uiso 1 1 calc R . . . .
C39B C 0.0442(11) 0.8654(14) 0.7695(10) 0.132(3) Uani 0.5 1 d . U P E 1
H39A H 0.1074 0.8384 0.7916 0.158 Uiso 0.5 1 calc R . P E 1
H39B H 0.0249 0.8160 0.7610 0.158 Uiso 0.5 1 calc R . P E 1
C38 C 0.0589(8) 0.9351(9) 0.6837(7) 0.188(3) Uani 1 1 d . U . . .
H38A H -0.0052 0.9597 0.6631 0.225 Uiso 0.5 1 calc R . P E 1
H38B H 0.0719 0.9861 0.6956 0.225 Uiso 0.5 1 calc R . P E 1
H38C H 0.0264 0.9987 0.6567 0.225 Uiso 0.5 1 calc R . P E 2
H38D H 0.0110 0.9016 0.6893 0.225 Uiso 0.5 1 calc R . P E 2
C39A C 0.0497(12) 0.9388(16) 0.7622(11) 0.141(4) Uani 0.5 1 d . U P E 2
H39C H 0.0505 1.0005 0.7600 0.169 Uiso 0.5 1 calc R . P E 2
H39D H 0.1113 0.8964 0.7819 0.169 Uiso 0.5 1 calc R . P E 2
C35 C 0.0526(12) 0.8549(12) 0.5284(11) 0.137(4) Uani 0.5 1 d D U P . .
H35A H 0.0585 0.9049 0.4770 0.164 Uiso 0.5 1 calc R . P F 2
H35B H -0.0083 0.8790 0.5688 0.164 Uiso 0.5 1 calc R . P F 2
O1 O 0.2202(3) 0.0889(3) 0.7536(3) 0.0983(11) Uani 1 1 d . . . . .
C56 C 0.0819(8) 0.7957(16) 0.2694(11) 0.179(10) Uani 1 1 d D . . . .
C57B C 0.0136(19) 0.738(2) 0.279(2) 0.126(9) Uani 0.5 1 d D . P B 1
H57D H 0.0111 0.6962 0.3353 0.189 Uiso 0.5 1 calc GR . P B 1
H57E H 0.0395 0.7038 0.2340 0.189 Uiso 0.5 1 calc GR . P B 1
H57F H -0.0538 0.7780 0.2729 0.189 Uiso 0.5 1 calc GR . P B 1
N17A N 0.132(3) 0.817(4) 0.259(3) 0.23(2) Uani 0.5 1 d . . P B 1
C34 C 0.0353(12) 0.7846(10) 0.5018(10) 0.127(3) Uani 0.5 1 d D U P G 2
H34A H -0.0255 0.8131 0.4764 0.152 Uiso 0.5 1 calc R . P G 2
H34B H 0.0915 0.7678 0.4547 0.152 Uiso 0.5 1 calc R . P G 2
N18A N 0.3870(13) 0.5814(12) 0.5720(12) 0.082(4) Uiso 0.25 1 d . . P H 2
N18B N 0.4434(16) 0.5753(14) 0.6115(12) 0.104(6) Uiso 0.25 1 d D . P H 1
C33 C 0.0239(7) 0.7034(6) 0.5592(6) 0.157(3) Uani 1 1 d D U . G 2
H33A H -0.0295 0.7219 0.6075 0.188 Uiso 1 1 calc R . . G 2
H33B H 0.0862 0.6753 0.5825 0.188 Uiso 1 1 calc R . . G 2
C58 C 0.4681(9) 0.5308(8) 0.5383(7) 0.184(4) Uiso 1 1 d D . . . .
B1 B 0.6343(3) 0.7902(3) 0.6435(3) 0.0497(9) Uani 1 1 d . . . . .
H1 H 0.627(3) 0.854(3) 0.591(3) 0.060(11) Uiso 1 1 d . . . . .
C55 C -0.0513(7) 0.7043(7) 0.0788(6) 0.158(3) Uiso 1 1 d D U . . .
H55A H -0.0535 0.7685 0.0581 0.237 Uiso 1 1 calc GR . . . .
H55B H -0.0225 0.6785 0.1308 0.237 Uiso 1 1 calc GR . . . .
H55C H -0.1191 0.6987 0.0918 0.237 Uiso 1 1 calc GR . . . .
C54 C 0.0111(11) 0.6548(10) 0.0117(10) 0.224(5) Uiso 1 1 d D U . . .
N16 N 0.0578(11) 0.6745(11) -0.0616(10) 0.302(7) Uiso 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 N11 2.128(3) . ?
Co1 N10 2.147(3) . ?
Co1 N14 2.159(3) 2_667 ?
Co1 N15 2.131(3) 2_667 ?
Co1 N2 2.132(3) 2_667 ?
Co1 N1 2.077(3) . ?
Fe1 N4 1.986(3) . ?
Fe1 N8 1.996(3) . ?
Fe1 N6 2.022(3) . ?
Fe1 C2 1.940(3) . ?
Fe1 C1 1.909(3) . ?
Fe1 C3 1.934(4) . ?
Cl1 O3 1.409(3) . ?
Cl1 O2 1.426(4) . ?
Cl1 O4 1.409(4) . ?
Cl1 O1 1.408(3) . ?
N9 N8 1.372(4) . ?
N9 C17 1.351(4) . ?
N9 B1 1.540(5) . ?
N11 C25 1.353(4) . ?
N11 C29 1.343(4) . ?
N4 N5 1.373(4) . ?
N4 C5 1.351(4) . ?
N10 C24 1.347(4) . ?
N10 C19 1.338(4) . ?
N8 C15 1.346(4) . ?
N14 Co1 2.159(3) 2_667 ?
N14 C48 1.343(4) . ?
N14 C53 1.341(4) . ?
N15 Co1 2.131(3) 2_667 ?
N15 C43 1.344(4) . ?
N15 C47 1.346(4) . ?
N2 Co1 2.132(3) 2_667 ?
N2 C2 1.143(4) . ?
N1 C1 1.143(4) . ?
N6 N7 1.375(4) . ?
N6 C10 1.337(4) . ?
N5 C7 1.348(5) . ?
N5 B1 1.536(5) . ?
N7 C12 1.347(5) . ?
N7 B1 1.518(5) . ?
C25 C24 1.483(4) . ?
C25 C26 1.385(5) . ?
C48 C47 1.487(5) . ?
C48 C49 1.392(5) . ?
C24 C23 1.393(4) . ?
C43 C44 1.372(5) . ?
C20 C19 1.381(5) . ?
C20 C21 1.389(5) . ?
C47 C46 1.385(5) . ?
C49 C50 1.381(5) . ?
C17 C16 1.365(5) . ?
C17 C18 1.500(5) . ?
C21 C23 1.385(5) . ?
C21 C22 1.501(5) . ?
N3 C3 1.148(5) . ?
C26 C27 1.381(5) . ?
N12 C30 1.246(5) . ?
N12 C31 1.476(5) . ?
C15 C14 1.495(5) . ?
C15 C16 1.393(5) . ?
C53 C52 1.387(5) . ?
C5 C4 1.487(5) . ?
C5 C6 1.391(5) . ?
C52 C50 1.384(5) . ?
C44 C45 1.389(5) . ?
C29 C28 1.387(5) . ?
C50 C51 1.496(5) . ?
C28 C27 1.381(5) . ?
C10 C9 1.491(6) . ?
C10 C11 1.389(6) . ?
C7 C6 1.368(6) . ?
C7 C8 1.498(5) . ?
C46 C45 1.377(5) . ?
C27 C30 1.481(5) . ?
C12 C11 1.354(7) . ?
C12 C13 1.535(6) . ?
N13 C42 1.245(5) . ?
N13 C41 1.468(6) . ?
C45 C42 1.479(5) . ?
C31 C32 1.464(8) . ?
C32 C33 1.533(10) . ?
C41 C40 1.447(8) . ?
N17B C56 1.211(18) . ?
C57A C56 1.49(5) . ?
C40 C39B 1.617(17) . ?
C40 C39A 1.610(19) . ?
C37 C36 1.540(11) . ?
C37 C38 1.441(12) . ?
C36 C35 1.373(13) . ?
C39B C38 1.51(2) . ?
C38 C39A 1.269(16) . ?
C35 C34 1.42(2) . ?
C56 C57B 1.50(2) . ?
C56 N17A 0.85(8) . ?
C34 C33 1.372(12) . ?
N18A C58 1.248(18) . ?
N18B C58 1.470(15) . ?
C58 C58 1.68(2) 2_666 ?
C55 C54 1.451(12) . ?
C54 N16 1.204(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Co1 N10 76.22(10) . . ?
N11 Co1 N14 95.47(10) . 2_667 ?
N11 Co1 N15 169.51(10) . 2_667 ?
N11 Co1 N2 96.54(10) . 2_667 ?
N10 Co1 N14 89.31(10) . 2_667 ?
N15 Co1 N10 97.02(10) 2_667 . ?
N15 Co1 N14 76.23(10) 2_667 2_667 ?
N15 Co1 N2 89.31(11) 2_667 2_667 ?
N2 Co1 N10 170.81(10) 2_667 . ?
N2 Co1 N14 85.73(10) 2_667 2_667 ?
N1 Co1 N11 95.29(10) . . ?
N1 Co1 N10 93.39(10) . . ?
N1 Co1 N14 169.24(10) . 2_667 ?
N1 Co1 N15 93.10(10) . 2_667 ?
N1 Co1 N2 92.90(10) . 2_667 ?
N4 Fe1 N8 87.80(11) . . ?
N4 Fe1 N6 90.91(12) . . ?
N8 Fe1 N6 89.79(11) . . ?
C2 Fe1 N4 91.67(12) . . ?
C2 Fe1 N8 179.22(12) . . ?
C2 Fe1 N6 89.65(12) . . ?
C1 Fe1 N4 93.11(12) . . ?
C1 Fe1 N8 93.95(12) . . ?
C1 Fe1 N6 174.61(12) . . ?
C1 Fe1 C2 86.65(13) . . ?
C1 Fe1 C3 85.39(14) . . ?
C3 Fe1 N4 177.96(13) . . ?
C3 Fe1 N8 90.92(13) . . ?
C3 Fe1 N6 90.67(13) . . ?
C3 Fe1 C2 89.63(14) . . ?
O3 Cl1 O2 109.4(2) . . ?
O3 Cl1 O4 109.7(3) . . ?
O4 Cl1 O2 110.6(3) . . ?
O1 Cl1 O3 109.6(2) . . ?
O1 Cl1 O2 109.7(3) . . ?
O1 Cl1 O4 107.8(3) . . ?
N8 N9 B1 119.5(3) . . ?
C17 N9 N8 109.6(3) . . ?
C17 N9 B1 130.9(3) . . ?
C25 N11 Co1 116.7(2) . . ?
C29 N11 Co1 125.0(2) . . ?
C29 N11 C25 118.3(3) . . ?
N5 N4 Fe1 117.8(2) . . ?
C5 N4 Fe1 135.4(2) . . ?
C5 N4 N5 106.8(3) . . ?
C24 N10 Co1 115.6(2) . . ?
C19 N10 Co1 125.8(2) . . ?
C19 N10 C24 118.2(3) . . ?
N9 N8 Fe1 116.86(19) . . ?
C15 N8 Fe1 136.2(2) . . ?
C15 N8 N9 106.7(3) . . ?
C48 N14 Co1 114.5(2) . 2_667 ?
C53 N14 Co1 126.5(2) . 2_667 ?
C53 N14 C48 118.1(3) . . ?
C43 N15 Co1 126.1(2) . 2_667 ?
C43 N15 C47 118.1(3) . . ?
C47 N15 Co1 115.7(2) . 2_667 ?
C2 N2 Co1 165.9(3) . 2_667 ?
C1 N1 Co1 168.7(2) . . ?
N7 N6 Fe1 117.3(2) . . ?
C10 N6 Fe1 135.8(3) . . ?
C10 N6 N7 106.9(3) . . ?
N4 N5 B1 118.9(3) . . ?
C7 N5 N4 109.8(3) . . ?
C7 N5 B1 131.3(3) . . ?
N6 N7 B1 118.7(3) . . ?
C12 N7 N6 108.9(3) . . ?
C12 N7 B1 132.3(3) . . ?
N11 C25 C24 114.9(3) . . ?
N11 C25 C26 122.0(3) . . ?
C26 C25 C24 123.1(3) . . ?
N14 C48 C47 115.3(3) . . ?
N14 C48 C49 121.9(3) . . ?
C49 C48 C47 122.7(3) . . ?
N10 C24 C25 115.7(3) . . ?
N10 C24 C23 121.5(3) . . ?
C23 C24 C25 122.9(3) . . ?
N15 C43 C44 123.3(3) . . ?
C19 C20 C21 119.7(3) . . ?
N15 C47 C48 115.7(3) . . ?
N15 C47 C46 121.2(3) . . ?
C46 C47 C48 123.1(3) . . ?
N10 C19 C20 122.9(3) . . ?
C50 C49 C48 120.3(3) . . ?
N9 C17 C16 108.0(3) . . ?
N9 C17 C18 122.4(3) . . ?
C16 C17 C18 129.7(3) . . ?
C20 C21 C22 121.6(4) . . ?
C23 C21 C20 117.2(3) . . ?
C23 C21 C22 121.3(4) . . ?
N2 C2 Fe1 177.4(3) . . ?
N1 C1 Fe1 176.3(3) . . ?
N3 C3 Fe1 177.3(3) . . ?
C27 C26 C25 119.8(3) . . ?
C30 N12 C31 118.2(4) . . ?
N8 C15 C14 124.2(3) . . ?
N8 C15 C16 109.1(3) . . ?
C16 C15 C14 126.7(3) . . ?
N14 C53 C52 122.4(3) . . ?
N4 C5 C4 124.2(3) . . ?
N4 C5 C6 108.6(3) . . ?
C6 C5 C4 127.3(3) . . ?
C50 C52 C53 120.1(3) . . ?
C43 C44 C45 118.9(3) . . ?
C17 C16 C15 106.6(3) . . ?
N11 C29 C28 121.9(3) . . ?
C21 C23 C24 120.4(3) . . ?
C49 C50 C52 117.1(3) . . ?
C49 C50 C51 121.1(4) . . ?
C52 C50 C51 121.7(4) . . ?
C27 C28 C29 120.1(3) . . ?
N6 C10 C9 124.5(3) . . ?
N6 C10 C11 109.1(4) . . ?
C11 C10 C9 126.4(4) . . ?
N5 C7 C6 107.6(3) . . ?
N5 C7 C8 123.1(4) . . ?
C6 C7 C8 129.4(4) . . ?
C45 C46 C47 120.6(3) . . ?
C7 C6 C5 107.2(3) . . ?
C26 C27 C30 121.3(3) . . ?
C28 C27 C26 117.9(3) . . ?
C28 C27 C30 120.8(3) . . ?
N7 C12 C11 108.5(4) . . ?
N7 C12 C13 120.7(4) . . ?
C11 C12 C13 130.7(4) . . ?
C42 N13 C41 117.4(5) . . ?
C44 C45 C42 122.2(3) . . ?
C46 C45 C44 117.9(3) . . ?
C46 C45 C42 119.9(4) . . ?
C12 C11 C10 106.6(3) . . ?
N12 C30 C27 122.3(4) . . ?
C32 C31 N12 111.0(4) . . ?
N13 C42 C45 122.5(4) . . ?
C31 C32 C33 112.9(6) . . ?
C40 C41 N13 111.7(5) . . ?
C41 C40 C39B 126.3(7) . . ?
C41 C40 C39A 97.3(8) . . ?
C38 C37 C36 122.5(10) . . ?
C35 C36 C37 118.4(12) . . ?
C38 C39B C40 108.5(13) . . ?
C37 C38 C39B 118.6(12) . . ?
C39A C38 C37 138.9(12) . . ?
C38 C39A C40 123.3(14) . . ?
C36 C35 C34 120.0(15) . . ?
N17B C56 C57A 172(3) . . ?
N17A C56 C57B 165(5) . . ?
C33 C34 C35 122.2(13) . . ?
C34 C33 C32 128.0(10) . . ?
N18A C58 C58 149.3(16) . 2_666 ?
N18B C58 C58 162.5(16) . 2_666 ?
N5 B1 N9 108.3(3) . . ?
N7 B1 N9 107.6(3) . . ?
N7 B1 N5 108.2(3) . . ?
N16 C54 C55 136.1(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
