# 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 
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data_SS109
_database_code_depnum_ccdc_archive 'CCDC 2216782'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 B Co Fe N6 O3, Cl O4, 2.5(C6 H6)'
_chemical_formula_sum            'C46 H45 B Cl Co Fe N6 O7'
_chemical_formula_weight         954.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3495(2)
_cell_length_b                   13.4237(2)
_cell_length_c                   16.9990(3)
_cell_angle_alpha                105.3670(10)
_cell_angle_beta                 91.2680(10)
_cell_angle_gamma                105.5030(10)
_cell_volume                     2183.35(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8588
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8778.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27564
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8494
_reflns_number_total             10531
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.018
_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)+(0.0218P)²+1.4898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C7S(H7S), C8S(H8S),
 C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S), C14S(H14S),
 C15S(H15S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_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 0.51439(3) 0.69332(2) 0.31329(2) 0.01317(6) Uani 1 1 d . . . . .
Fe1 Fe 1.03667(3) 0.74508(2) 0.14232(2) 0.01668(7) Uani 1 1 d . . . . .
O1 O 0.75993(14) 0.63188(11) 0.24155(8) 0.0181(3) Uani 1 1 d . . . . .
O2 O 0.73152(14) 0.79994(11) 0.21898(8) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.58727(13) 0.62281(11) 0.13659(8) 0.0186(3) Uani 1 1 d . . . . .
N1 N 0.68948(16) 0.64317(12) 0.30935(9) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.55931(16) 0.68046(12) 0.43616(9) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.63250(16) 0.81482(13) 0.26936(10) 0.0162(3) Uani 1 1 d . . . . .
N4 N 0.43487(16) 0.82887(13) 0.35795(9) 0.0159(3) Uani 1 1 d . . . . .
N5 N 0.49057(16) 0.60290(13) 0.18922(9) 0.0160(3) Uani 1 1 d . . . . .
N6 N 0.32675(16) 0.56866(12) 0.29797(9) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.8581(2) 0.57864(18) 0.37031(13) 0.0237(4) Uani 1 1 d . . . . .
H1A H 0.8312 0.5035 0.3718 0.036 Uiso 1 1 calc R U . . .
H1B H 0.9203 0.6230 0.4188 0.036 Uiso 1 1 calc R U . . .
H1C H 0.9028 0.5837 0.3207 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7366(2) 0.61774(15) 0.36970(12) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.65924(19) 0.63372(14) 0.44137(11) 0.0152(4) Uani 1 1 d . . . . .
C4 C 0.4907(2) 0.70070(15) 0.50164(11) 0.0177(4) Uani 1 1 d . . . . .
H4 H 0.4232 0.7362 0.4994 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5130(2) 0.67260(16) 0.57244(12) 0.0205(4) Uani 1 1 d . . . . .
H5 H 0.4603 0.6866 0.6169 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6133(2) 0.62396(17) 0.57687(12) 0.0226(4) Uani 1 1 d . . . . .
H6 H 0.6305 0.6034 0.6246 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6888(2) 0.60525(16) 0.51143(12) 0.0204(4) Uani 1 1 d . . . . .
H7 H 0.7598 0.5734 0.5141 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6846(2) 0.99616(17) 0.25069(14) 0.0291(5) Uani 1 1 d . . . . .
H8A H 0.6193 1.0180 0.2213 0.044 Uiso 1 1 calc R U . . .
H8B H 0.7462 0.9704 0.2127 0.044 Uiso 1 1 calc R U . . .
H8C H 0.7362 1.0579 0.2953 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6118(2) 0.90805(15) 0.28526(12) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.5036(2) 0.91946(15) 0.33903(11) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.3312(2) 0.83443(16) 0.40241(11) 0.0173(4) Uani 1 1 d . . . . .
H11 H 0.2806 0.7708 0.4143 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2931(2) 0.92766(16) 0.43224(12) 0.0208(4) Uani 1 1 d . . . . .
H12 H 0.2193 0.9281 0.4645 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3645(2) 1.01944(17) 0.41411(14) 0.0252(5) Uani 1 1 d . . . . .
H13 H 0.3411 1.0848 0.4338 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4712(2) 1.01569(16) 0.36674(13) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.5215 1.0784 0.3534 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3520(2) 0.4611(2) 0.07171(13) 0.0343(6) Uani 1 1 d . . . . .
H15A H 0.3330 0.3847 0.0689 0.051 Uiso 1 1 calc R U . . .
H15B H 0.4297 0.4817 0.0415 0.051 Uiso 1 1 calc R U . . .
H15C H 0.2733 0.4736 0.0472 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3826(2) 0.52705(16) 0.15891(12) 0.0188(4) Uani 1 1 d . . . . .
C17 C 0.2862(2) 0.50723(16) 0.21951(11) 0.0170(4) Uani 1 1 d . . . . .
C18 C 0.2420(2) 0.55104(15) 0.35473(12) 0.0165(4) Uani 1 1 d . . . . .
H18 H 0.2691 0.5935 0.4099 0.020 Uiso 1 1 calc R U . . .
C19 C 0.1180(2) 0.47478(15) 0.33758(12) 0.0182(4) Uani 1 1 d . . . . .
H19 H 0.0615 0.4652 0.3799 0.022 Uiso 1 1 calc R U . . .
C20 C 0.0776(2) 0.41262(17) 0.25752(13) 0.0230(4) Uani 1 1 d . . . . .
H20 H -0.0073 0.3596 0.2437 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1627(2) 0.42888(17) 0.19795(13) 0.0237(4) Uani 1 1 d . . . . .
H21 H 0.1370 0.3868 0.1426 0.028 Uiso 1 1 calc R U . . .
C22 C 0.83156(19) 0.68413(15) 0.11544(11) 0.0160(4) Uani 1 1 d . . . . .
C23 C 0.8843(2) 0.76688(17) 0.07672(12) 0.0213(4) Uani 1 1 d . . . . .
H23 H 0.8581 0.8312 0.0845 0.026 Uiso 1 1 calc R U . . .
C24 C 0.9822(2) 0.73807(18) 0.02481(12) 0.0233(4) Uani 1 1 d . . . . .
H24 H 1.0326 0.7796 -0.0074 0.028 Uiso 1 1 calc R U . . .
C25 C 0.9914(2) 0.63666(16) 0.02971(12) 0.0219(4) Uani 1 1 d . . . . .
H25 H 1.0485 0.5977 0.0011 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8993(2) 0.60340(16) 0.08536(12) 0.0189(4) Uani 1 1 d . . . . .
H26 H 0.8851 0.5381 0.1001 0.023 Uiso 1 1 calc R U . . .
C27 C 1.0685(2) 0.79442(19) 0.26660(13) 0.0289(5) Uani 1 1 d . . . . .
H27 H 1.0012 0.7884 0.3036 0.035 Uiso 1 1 calc R U . . .
C28 C 1.1182(3) 0.88284(19) 0.23481(15) 0.0360(6) Uani 1 1 d . . . . .
H28 H 1.0902 0.9467 0.2465 0.043 Uiso 1 1 calc R U . . .
C29 C 1.2172(2) 0.8595(2) 0.18236(15) 0.0381(6) Uani 1 1 d . . . . .
H29 H 1.2674 0.9053 0.1528 0.046 Uiso 1 1 calc R U . . .
C30 C 1.2287(2) 0.7568(2) 0.18147(15) 0.0353(6) Uani 1 1 d . . . . .
H30 H 1.2875 0.7211 0.1513 0.042 Uiso 1 1 calc R U . . .
C31 C 1.1361(2) 0.7165(2) 0.23391(14) 0.0297(5) Uani 1 1 d . . . . .
H31 H 1.1221 0.6489 0.2450 0.036 Uiso 1 1 calc R U . . .
B1 B 0.7248(2) 0.68513(18) 0.18060(13) 0.0162(4) Uani 1 1 d . . . . .
Cl1 Cl 0.15184(5) 0.71424(4) 0.59147(3) 0.01974(10) Uani 1 1 d . . . . .
O4 O 0.13879(19) 0.61439(13) 0.53019(10) 0.0366(4) Uani 1 1 d . . . . .
O5 O 0.24052(16) 0.80103(12) 0.56710(10) 0.0299(4) Uani 1 1 d . . . . .
O6 O 0.20720(19) 0.70861(14) 0.66770(9) 0.0366(4) Uani 1 1 d . . . . .
O7 O 0.02197(18) 0.73210(15) 0.60076(13) 0.0453(5) Uani 1 1 d . . . . .
C7S C -0.1780(3) 0.8260(2) 0.74438(19) 0.0481(7) Uani 1 1 d . . . . .
H7S H -0.1800 0.8036 0.6864 0.058 Uiso 1 1 calc R U . . .
C8S C -0.0572(3) 0.8607(2) 0.7916(2) 0.0517(8) Uani 1 1 d . . . . .
H8S H 0.0239 0.8615 0.7664 0.062 Uiso 1 1 calc R U . . .
C9S C -0.0533(4) 0.8934(3) 0.8729(2) 0.0663(10) Uani 1 1 d . . . . .
H9S H 0.0309 0.9184 0.9055 0.080 Uiso 1 1 calc R U . . .
C10S C -0.1723(5) 0.8912(3) 0.9106(2) 0.0761(12) Uani 1 1 d . . . . .
H10S H -0.1688 0.9143 0.9687 0.091 Uiso 1 1 calc R U . . .
C11S C -0.2957(4) 0.8553(3) 0.8631(2) 0.0593(9) Uani 1 1 d . . . . .
H11S H -0.3774 0.8531 0.8879 0.071 Uiso 1 1 calc R U . . .
C12S C -0.2961(3) 0.8232(2) 0.77966(18) 0.0517(8) Uani 1 1 d . . . . .
H12S H -0.3791 0.7986 0.7459 0.062 Uiso 1 1 calc R U . . .
C13S C -0.0616(2) 0.90087(18) 0.51176(15) 0.0279(5) Uani 1 1 d . . . . .
H13S H -0.1037 0.8326 0.5196 0.034 Uiso 1 1 calc R U . . .
C14S C 0.0293(2) 0.97865(19) 0.57251(13) 0.0281(5) Uani 1 1 d . . . . .
H14S H 0.0493 0.9643 0.6225 0.034 Uiso 1 1 calc R U . . .
C15S C 0.0913(2) 1.07765(18) 0.56045(14) 0.0289(5) Uani 1 1 d . . . . .
H15S H 0.1546 1.1310 0.6021 0.035 Uiso 1 1 calc R U . . .
C3S C 0.3706(3) 0.6520(2) 0.91332(18) 0.0434(7) Uani 1 1 d . . . . .
H3S H 0.3766 0.5802 0.9009 0.052 Uiso 1 1 calc R U . . .
C4S C 0.4271(3) 0.7247(2) 0.98771(17) 0.0455(7) Uani 1 1 d . . . . .
H4S H 0.4722 0.7031 1.0267 0.055 Uiso 1 1 calc R U . . .
C5S C 0.4181(3) 0.8286(2) 1.00531(17) 0.0496(8) Uani 1 1 d . . . . .
H5S H 0.4574 0.8789 1.0564 0.060 Uiso 1 1 calc R U . . .
C6S C 0.3516(3) 0.8602(2) 0.94834(19) 0.0490(7) Uani 1 1 d . . . . .
H6S H 0.3446 0.9317 0.9607 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2959(3) 0.7874(2) 0.87393(19) 0.0464(7) Uani 1 1 d . . . . .
H32 H 0.2513 0.8088 0.8346 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3051(3) 0.6840(2) 0.85691(18) 0.0452(7) Uani 1 1 d . . . . .
H33 H 0.2660 0.6338 0.8057 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.0916(17) . ?
Co1 N2 2.1906(16) . ?
Co1 N3 2.0815(16) . ?
Co1 N4 2.1589(16) . ?
Co1 N5 2.1078(16) . ?
Co1 N6 2.1561(16) . ?
Fe1 C22 2.0530(19) . ?
Fe1 C23 2.039(2) . ?
Fe1 C24 2.034(2) . ?
Fe1 C25 2.030(2) . ?
Fe1 C26 2.0234(19) . ?
Fe1 C27 2.030(2) . ?
Fe1 C28 2.042(2) . ?
Fe1 C29 2.042(2) . ?
Fe1 C30 2.034(2) . ?
Fe1 C31 2.021(2) . ?
O1 N1 1.374(2) . ?
O1 B1 1.494(3) . ?
O2 N3 1.372(2) . ?
O2 B1 1.488(2) . ?
O3 N5 1.377(2) . ?
O3 B1 1.506(3) . ?
N1 C2 1.288(2) . ?
N2 C3 1.358(2) . ?
N2 C4 1.340(2) . ?
N3 C9 1.285(2) . ?
N4 C10 1.358(2) . ?
N4 C11 1.333(2) . ?
N5 C16 1.280(2) . ?
N6 C17 1.357(2) . ?
N6 C18 1.343(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.487(3) . ?
C2 C3 1.472(3) . ?
C3 C7 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C9 1.491(3) . ?
C9 C10 1.475(3) . ?
C10 C14 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.488(3) . ?
C16 C17 1.475(3) . ?
C17 C21 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.430(3) . ?
C22 C26 1.433(3) . ?
C22 B1 1.582(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.422(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.413(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.428(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.411(3) . ?
C27 C31 1.411(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.417(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.411(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.422(3) . ?
C31 H31 0.9500 . ?
Cl1 O4 1.4343(16) . ?
Cl1 O5 1.4396(15) . ?
Cl1 O6 1.4337(16) . ?
Cl1 O7 1.4319(17) . ?
C7S H7S 0.9500 . ?
C7S C8S 1.368(4) . ?
C7S C12S 1.369(4) . ?
C8S H8S 0.9500 . ?
C8S C9S 1.330(5) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.398(5) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.391(5) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.368(4) . ?
C12S H12S 0.9500 . ?
C13S H13S 0.9500 . ?
C13S C14S 1.379(3) . ?
C13S C15S 1.379(3) 2_576 ?
C14S H14S 0.9500 . ?
C14S C15S 1.383(3) . ?
C15S C13S 1.379(3) 2_576 ?
C15S H15S 0.9500 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.379(4) . ?
C3S C33 1.382(4) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.376(4) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.391(4) . ?
C6S H6S 0.9500 . ?
C6S C32 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(4) . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 73.88(6) . . ?
N1 Co1 N4 144.16(6) . . ?
N1 Co1 N5 80.32(6) . . ?
N1 Co1 N6 116.08(6) . . ?
N3 Co1 N1 83.08(6) . . ?
N3 Co1 N2 121.83(6) . . ?
N3 Co1 N4 75.08(6) . . ?
N3 Co1 N5 83.16(6) . . ?
N3 Co1 N6 146.88(6) . . ?
N4 Co1 N2 93.84(6) . . ?
N5 Co1 N2 140.49(6) . . ?
N5 Co1 N4 123.73(6) . . ?
N5 Co1 N6 74.59(6) . . ?
N6 Co1 N2 90.40(6) . . ?
N6 Co1 N4 97.13(6) . . ?
C23 Fe1 C22 40.91(8) . . ?
C23 Fe1 C28 108.61(10) . . ?
C23 Fe1 C29 123.25(10) . . ?
C24 Fe1 C22 69.46(8) . . ?
C24 Fe1 C23 40.87(8) . . ?
C24 Fe1 C28 125.55(10) . . ?
C24 Fe1 C29 109.07(10) . . ?
C25 Fe1 C22 69.70(8) . . ?
C25 Fe1 C23 68.59(9) . . ?
C25 Fe1 C24 40.70(9) . . ?
C25 Fe1 C28 161.89(10) . . ?
C25 Fe1 C29 124.82(10) . . ?
C25 Fe1 C30 107.11(10) . . ?
C26 Fe1 C22 41.17(8) . . ?
C26 Fe1 C23 68.39(8) . . ?
C26 Fe1 C24 68.83(8) . . ?
C26 Fe1 C25 41.26(8) . . ?
C26 Fe1 C27 119.87(9) . . ?
C26 Fe1 C28 155.94(9) . . ?
C26 Fe1 C29 160.95(10) . . ?
C26 Fe1 C30 123.34(10) . . ?
C27 Fe1 C22 105.55(9) . . ?
C27 Fe1 C23 123.99(9) . . ?
C27 Fe1 C24 161.46(10) . . ?
C27 Fe1 C25 155.99(9) . . ?
C27 Fe1 C28 40.55(10) . . ?
C27 Fe1 C29 68.31(10) . . ?
C27 Fe1 C30 68.75(10) . . ?
C28 Fe1 C22 120.71(9) . . ?
C28 Fe1 C29 40.61(10) . . ?
C29 Fe1 C22 157.38(10) . . ?
C30 Fe1 C22 159.60(9) . . ?
C30 Fe1 C23 158.24(9) . . ?
C30 Fe1 C24 122.03(9) . . ?
C30 Fe1 C28 68.48(11) . . ?
C30 Fe1 C29 40.51(11) . . ?
C31 Fe1 C22 122.01(9) . . ?
C31 Fe1 C23 159.77(9) . . ?
C31 Fe1 C24 156.98(9) . . ?
C31 Fe1 C25 120.57(10) . . ?
C31 Fe1 C26 105.70(9) . . ?
C31 Fe1 C27 40.77(9) . . ?
C31 Fe1 C28 68.44(10) . . ?
C31 Fe1 C29 68.43(10) . . ?
C31 Fe1 C30 41.06(10) . . ?
N1 O1 B1 114.48(14) . . ?
N3 O2 B1 114.38(14) . . ?
N5 O3 B1 112.98(14) . . ?
O1 N1 Co1 122.51(11) . . ?
C2 N1 Co1 122.15(13) . . ?
C2 N1 O1 115.31(16) . . ?
C3 N2 Co1 113.84(12) . . ?
C4 N2 Co1 127.92(13) . . ?
C4 N2 C3 117.70(16) . . ?
O2 N3 Co1 123.02(11) . . ?
C9 N3 Co1 121.10(14) . . ?
C9 N3 O2 115.80(16) . . ?
C10 N4 Co1 114.10(13) . . ?
C11 N4 Co1 128.29(13) . . ?
C11 N4 C10 117.59(16) . . ?
O3 N5 Co1 122.54(11) . . ?
C16 N5 Co1 120.72(13) . . ?
C16 N5 O3 116.73(16) . . ?
C17 N6 Co1 114.59(12) . . ?
C18 N6 Co1 127.94(13) . . ?
C18 N6 C17 117.23(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 125.07(18) . . ?
N1 C2 C3 113.05(17) . . ?
C3 C2 C1 121.86(17) . . ?
N2 C3 C2 116.02(16) . . ?
N2 C3 C7 121.78(18) . . ?
C7 C3 C2 122.18(18) . . ?
N2 C4 H4 118.3 . . ?
N2 C4 C5 123.45(19) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.47(19) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.43(19) . . ?
C7 C6 H6 120.3 . . ?
C3 C7 H7 120.4 . . ?
C6 C7 C3 119.11(19) . . ?
C6 C7 H7 120.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
N3 C9 C8 124.23(19) . . ?
N3 C9 C10 113.60(17) . . ?
C10 C9 C8 122.12(17) . . ?
N4 C10 C9 115.87(17) . . ?
N4 C10 C14 121.83(18) . . ?
C14 C10 C9 122.27(18) . . ?
N4 C11 H11 118.1 . . ?
N4 C11 C12 123.76(18) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.33(19) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.25(19) . . ?
C14 C13 H13 120.4 . . ?
C10 C14 H14 120.4 . . ?
C13 C14 C10 119.21(19) . . ?
C13 C14 H14 120.4 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N5 C16 C15 125.50(19) . . ?
N5 C16 C17 113.71(17) . . ?
C17 C16 C15 120.78(17) . . ?
N6 C17 C16 115.92(17) . . ?
N6 C17 C21 121.99(18) . . ?
C21 C17 C16 122.08(17) . . ?
N6 C18 H18 118.1 . . ?
N6 C18 C19 123.79(18) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.55(18) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.91(19) . . ?
C21 C20 H20 120.5 . . ?
C17 C21 H21 120.2 . . ?
C20 C21 C17 119.53(19) . . ?
C20 C21 H21 120.2 . . ?
C23 C22 Fe1 69.01(11) . . ?
C23 C22 C26 105.75(17) . . ?
C23 C22 B1 126.47(18) . . ?
C26 C22 Fe1 68.31(11) . . ?
C26 C22 B1 127.73(17) . . ?
B1 C22 Fe1 125.32(13) . . ?
Fe1 C23 H23 126.9 . . ?
C22 C23 Fe1 70.08(11) . . ?
C22 C23 H23 125.3 . . ?
C24 C23 Fe1 69.40(12) . . ?
C24 C23 C22 109.47(18) . . ?
C24 C23 H23 125.3 . . ?
Fe1 C24 H24 126.3 . . ?
C23 C24 Fe1 69.73(11) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 Fe1 69.49(12) . . ?
C25 C24 C23 107.90(18) . . ?
C25 C24 H24 126.0 . . ?
Fe1 C25 H25 126.5 . . ?
C24 C25 Fe1 69.81(12) . . ?
C24 C25 H25 126.2 . . ?
C24 C25 C26 107.63(19) . . ?
C26 C25 Fe1 69.12(11) . . ?
C26 C25 H25 126.2 . . ?
Fe1 C26 H26 126.1 . . ?
C22 C26 Fe1 70.53(11) . . ?
C22 C26 H26 125.4 . . ?
C25 C26 Fe1 69.62(11) . . ?
C25 C26 C22 109.25(18) . . ?
C25 C26 H26 125.4 . . ?
Fe1 C27 H27 126.2 . . ?
C28 C27 Fe1 70.17(13) . . ?
C28 C27 H27 125.9 . . ?
C28 C27 C31 108.1(2) . . ?
C31 C27 Fe1 69.27(12) . . ?
C31 C27 H27 125.9 . . ?
Fe1 C28 H28 126.5 . . ?
C27 C28 Fe1 69.28(12) . . ?
C27 C28 H28 126.1 . . ?
C27 C28 C29 107.9(2) . . ?
C29 C28 Fe1 69.71(13) . . ?
C29 C28 H28 126.1 . . ?
Fe1 C29 H29 126.7 . . ?
C28 C29 Fe1 69.68(13) . . ?
C28 C29 H29 125.8 . . ?
C30 C29 Fe1 69.41(13) . . ?
C30 C29 C28 108.3(2) . . ?
C30 C29 H29 125.8 . . ?
Fe1 C30 H30 126.2 . . ?
C29 C30 Fe1 70.08(14) . . ?
C29 C30 H30 126.2 . . ?
C29 C30 C31 107.5(2) . . ?
C31 C30 Fe1 69.01(13) . . ?
C31 C30 H30 126.2 . . ?
Fe1 C31 H31 125.8 . . ?
C27 C31 Fe1 69.95(13) . . ?
C27 C31 C30 108.1(2) . . ?
C27 C31 H31 125.9 . . ?
C30 C31 Fe1 69.93(13) . . ?
C30 C31 H31 125.9 . . ?
O1 B1 O3 109.71(16) . . ?
O1 B1 C22 108.39(16) . . ?
O2 B1 O1 112.30(16) . . ?
O2 B1 O3 111.01(16) . . ?
O2 B1 C22 106.81(16) . . ?
O3 B1 C22 108.48(15) . . ?
O4 Cl1 O5 109.48(10) . . ?
O6 Cl1 O4 108.93(10) . . ?
O6 Cl1 O5 109.48(10) . . ?
O7 Cl1 O4 109.49(12) . . ?
O7 Cl1 O5 109.80(10) . . ?
O7 Cl1 O6 109.64(11) . . ?
C8S C7S H7S 119.6 . . ?
C8S C7S C12S 120.8(3) . . ?
C12S C7S H7S 119.6 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S C7S 120.0(3) . . ?
C9S C8S H8S 120.0 . . ?
C8S C9S H9S 119.8 . . ?
C8S C9S C10S 120.4(3) . . ?
C10S C9S H9S 119.8 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S C9S 120.0(3) . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S H11S 120.9 . . ?
C12S C11S C10S 118.1(3) . . ?
C12S C11S H11S 120.9 . . ?
C7S C12S H12S 119.7 . . ?
C11S C12S C7S 120.6(3) . . ?
C11S C12S H12S 119.7 . . ?
C14S C13S H13S 120.0 . . ?
C14S C13S C15S 119.9(2) . 2_576 ?
C15S C13S H13S 120.0 2_576 . ?
C13S C14S H14S 120.1 . . ?
C13S C14S C15S 119.8(2) . . ?
C15S C14S H14S 120.1 . . ?
C13S C15S C14S 120.3(2) 2_576 . ?
C13S C15S H15S 119.9 2_576 . ?
C14S C15S H15S 119.9 . . ?
C4S C3S H3S 120.1 . . ?
C4S C3S C33 119.7(3) . . ?
C33 C3S H3S 120.1 . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S C3S 119.9(3) . . ?
C5S C4S H4S 120.1 . . ?
C4S C5S H5S 120.0 . . ?
C4S C5S C6S 120.1(3) . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S H6S 120.1 . . ?
C32 C6S C5S 119.8(3) . . ?
C32 C6S H6S 120.1 . . ?
C6S C32 H32 120.1 . . ?
C33 C32 C6S 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C3S C33 H33 119.6 . . ?
C32 C33 C3S 120.7(3) . . ?
C32 C33 H33 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 C1 178.23(15) . . . . ?
Co1 N1 C2 C3 -3.2(2) . . . . ?
Co1 N2 C3 C2 10.7(2) . . . . ?
Co1 N2 C3 C7 -170.95(15) . . . . ?
Co1 N2 C4 C5 168.36(15) . . . . ?
Co1 N3 C9 C8 -174.94(16) . . . . ?
Co1 N3 C9 C10 2.6(2) . . . . ?
Co1 N4 C10 C9 5.5(2) . . . . ?
Co1 N4 C10 C14 -176.32(15) . . . . ?
Co1 N4 C11 C12 175.98(14) . . . . ?
Co1 N5 C16 C15 177.23(18) . . . . ?
Co1 N5 C16 C17 -3.6(2) . . . . ?
Co1 N6 C17 C16 6.4(2) . . . . ?
Co1 N6 C17 C21 -174.93(16) . . . . ?
Co1 N6 C18 C19 174.03(14) . . . . ?
Fe1 C22 C23 C24 58.33(14) . . . . ?
Fe1 C22 C26 C25 -59.03(14) . . . . ?
Fe1 C22 B1 O1 -55.2(2) . . . . ?
Fe1 C22 B1 O2 66.0(2) . . . . ?
Fe1 C22 B1 O3 -174.25(13) . . . . ?
Fe1 C23 C24 C25 59.22(14) . . . . ?
Fe1 C24 C25 C26 58.98(14) . . . . ?
Fe1 C25 C26 C22 59.58(13) . . . . ?
Fe1 C27 C28 C29 -59.23(16) . . . . ?
Fe1 C27 C31 C30 59.74(15) . . . . ?
Fe1 C28 C29 C30 -58.81(16) . . . . ?
Fe1 C29 C30 C31 -59.07(16) . . . . ?
Fe1 C30 C31 C27 -59.75(15) . . . . ?
O1 N1 C2 C1 0.1(3) . . . . ?
O1 N1 C2 C3 178.66(14) . . . . ?
O2 N3 C9 C8 2.0(3) . . . . ?
O2 N3 C9 C10 179.49(15) . . . . ?
O3 N5 C16 C15 -1.6(3) . . . . ?
O3 N5 C16 C17 177.52(15) . . . . ?
N1 O1 B1 O2 51.8(2) . . . . ?
N1 O1 B1 O3 -72.20(19) . . . . ?
N1 O1 B1 C22 169.51(14) . . . . ?
N1 C2 C3 N2 -5.4(2) . . . . ?
N1 C2 C3 C7 176.25(18) . . . . ?
N2 C3 C7 C6 0.8(3) . . . . ?
N2 C4 C5 C6 1.8(3) . . . . ?
N3 O2 B1 O1 -69.6(2) . . . . ?
N3 O2 B1 O3 53.6(2) . . . . ?
N3 O2 B1 C22 171.69(14) . . . . ?
N3 C9 C10 N4 -5.4(3) . . . . ?
N3 C9 C10 C14 176.45(19) . . . . ?
N4 C10 C14 C13 -0.9(3) . . . . ?
N4 C11 C12 C13 1.0(3) . . . . ?
N5 O3 B1 O1 51.2(2) . . . . ?
N5 O3 B1 O2 -73.53(19) . . . . ?
N5 O3 B1 C22 169.41(15) . . . . ?
N5 C16 C17 N6 -2.1(3) . . . . ?
N5 C16 C17 C21 179.3(2) . . . . ?
N6 C17 C21 C20 0.2(3) . . . . ?
N6 C18 C19 C20 0.0(3) . . . . ?
C1 C2 C3 N2 173.22(18) . . . . ?
C1 C2 C3 C7 -5.2(3) . . . . ?
C2 C3 C7 C6 179.06(18) . . . . ?
C3 N2 C4 C5 -2.7(3) . . . . ?
C4 N2 C3 C2 -177.08(16) . . . . ?
C4 N2 C3 C7 1.3(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C3 -1.6(3) . . . . ?
C8 C9 C10 N4 172.23(19) . . . . ?
C8 C9 C10 C14 -6.0(3) . . . . ?
C9 C10 C14 C13 177.15(19) . . . . ?
C10 N4 C11 C12 -2.1(3) . . . . ?
C11 N4 C10 C9 -176.12(17) . . . . ?
C11 N4 C10 C14 2.1(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C10 -0.3(3) . . . . ?
C15 C16 C17 N6 177.1(2) . . . . ?
C15 C16 C17 C21 -1.6(3) . . . . ?
C16 C17 C21 C20 178.8(2) . . . . ?
C17 N6 C18 C19 0.1(3) . . . . ?
C18 N6 C17 C16 -178.84(17) . . . . ?
C18 N6 C17 C21 -0.2(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C17 -0.2(3) . . . . ?
C22 C23 C24 Fe1 -58.74(14) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C23 C22 C26 Fe1 59.15(13) . . . . ?
C23 C22 C26 C25 0.1(2) . . . . ?
C23 C22 B1 O1 -143.90(19) . . . . ?
C23 C22 B1 O2 -22.7(3) . . . . ?
C23 C22 B1 O3 97.0(2) . . . . ?
C23 C24 C25 Fe1 -59.37(14) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 Fe1 -59.41(14) . . . . ?
C24 C25 C26 C22 0.2(2) . . . . ?
C26 C22 C23 Fe1 -58.70(13) . . . . ?
C26 C22 C23 C24 -0.4(2) . . . . ?
C26 C22 B1 O1 33.4(3) . . . . ?
C26 C22 B1 O2 154.63(18) . . . . ?
C26 C22 B1 O3 -85.6(2) . . . . ?
C27 C28 C29 Fe1 58.96(16) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C27 C31 Fe1 -59.65(15) . . . . ?
C28 C27 C31 C30 0.1(2) . . . . ?
C28 C29 C30 Fe1 58.98(16) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 Fe1 59.75(16) . . . . ?
C29 C30 C31 C27 0.0(3) . . . . ?
C31 C27 C28 Fe1 59.08(15) . . . . ?
C31 C27 C28 C29 -0.1(3) . . . . ?
B1 O1 N1 Co1 15.55(19) . . . . ?
B1 O1 N1 C2 -166.35(17) . . . . ?
B1 O2 N3 Co1 15.3(2) . . . . ?
B1 O2 N3 C9 -161.56(17) . . . . ?
B1 O3 N5 Co1 20.0(2) . . . . ?
B1 O3 N5 C16 -161.15(17) . . . . ?
B1 C22 C23 Fe1 119.11(18) . . . . ?
B1 C22 C23 C24 177.43(18) . . . . ?
B1 C22 C26 Fe1 -118.61(19) . . . . ?
B1 C22 C26 C25 -177.64(18) . . . . ?
C7S C8S C9S C10S 0.9(5) . . . . ?
C8S C7S C12S C11S 0.2(5) . . . . ?
C8S C9S C10S C11S -0.4(5) . . . . ?
C9S C10S C11S C12S -0.2(5) . . . . ?
C10S C11S C12S C7S 0.3(5) . . . . ?
C12S C7S C8S C9S -0.8(5) . . . . ?
C13S C14S C15S C13S 0.6(4) . . . 2_576 ?
C15S C13S C14S C15S -0.6(4) 2_576 . . . ?
C3S C4S C5S C6S 0.3(4) . . . . ?
C4S C3S C33 C32 0.1(4) . . . . ?
C4S C5S C6S C32 -0.6(5) . . . . ?
C5S C6S C32 C33 0.7(5) . . . . ?
C6S C32 C33 C3S -0.5(5) . . . . ?
C33 C3S C4S C5S 0.0(4) . . . . ?

_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_ss1052
_database_code_depnum_ccdc_archive 'CCDC 2220567'
loop_
_audit_author_name
_audit_author_address
'Yan Zubavichus'
;Boreskov Institute of Catalysis
Russia
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_ss1052              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal was tiny and weakly diffracting, the effective resolution was perforce cut down to improve on the refinement stability. Still, this resolution does not put doubt on the refined structural model.
;
_vrf_PLAT029_ss1052              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.941 Why?
RESPONSE: With the diffraction setup being currently used accurate measurements on triclinic structures remain a challenge since only one rotational degree of freedom (i.e., phi axis) is available. In addition to the fact that the crystal was tiny and weakly diffracting it slowly degraded under the beam. Furthermore, the crystal did not survive thawing-repeated freezing (which is required to change the orientation and collect extra frames for higher completeness). Probably, both these effects were due to a progressive loss of solvent (i.e., dichloromethane, which is present in the crystal structure as a strongly disordered moiety with a partial occupancy). We tried to collect an auxiliary diffraction set for a new crystal picked from the same crystallization medium but the partial diffraction experiment was solved as a different structure with a rather large triclinic cell (sp. gr. P-1, a= 12.660(3) \%A, b=22.780(5) \%A, c= 23.960(5) \%A, alpha= 83.52(3)\%, beta= 85.14(3)\%, gamma= 85.14(3)\%, V= 6759(2) \%A3), four crystallographically independent molecules and no dichloromethane solvate.
;
_vrf_PLAT911_ss1052              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.554        301 Report
RESPONSE: As it has been mentioned above, the crystal was tiny and weakly diffracting. It was characterized by a rapid decay of mean intensity of diffraction peaks with increasing scattering angle. We intentionally adjusted the data accumulation time per point so as to measure moderate-resolution peaks. At that a portion of low-angle peaks were beyond the detector dynamic range (oversaturated) and thus they were excluded from the integration.
;
# Added during the CSD deposition process: Friday 16 December 2022 05:58 AM
# end Validation Reply Form

_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H30 B Co N6 O5 S2, Cl O4'
_chemical_formula_sum            'C29 H30 B Cl Co N6 O9 S2'
_chemical_formula_weight         775.90
_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 0.0080 0.0030 '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 0.0040 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.2300 0.2930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2415 1.6882 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0212 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1970 0.2304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.939(2)
_cell_length_b                   13.525(3)
_cell_length_c                   14.224(3)
_cell_angle_alpha                104.71(3)
_cell_angle_beta                 112.39(3)
_cell_angle_gamma                95.43(3)
_cell_volume                     1838.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      3.6
_cell_measurement_theta_min      32.0
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.2146
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10450
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        32.495
_diffrn_reflns_theta_max         32.495
_diffrn_reflns_theta_min         3.571
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9699
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3526
_reflns_number_total             4910
_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       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0057(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0975
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2492
_refine_special_details          
'Olex Solvent Mask is used to remove disordered solvent'
_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.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42329(10) 0.62288(7) 0.74015(7) 0.0357(4) Uani 1 1 d . . . . .
S1 S -0.0992(2) 0.00483(16) 0.07419(18) 0.0573(7) Uani 1 1 d . . . . .
S2 S -0.2180(3) -0.00923(17) 0.15710(19) 0.0630(7) Uani 1 1 d . . . . .
O1 O 0.1914(5) 0.5411(3) 0.5179(4) 0.0378(12) Uani 1 1 d . . . . .
O2 O 0.3841(5) 0.4496(3) 0.5412(4) 0.0369(12) Uani 1 1 d . . . . .
O3 O 0.2197(5) 0.4085(3) 0.6112(4) 0.0427(13) Uani 1 1 d . . . . .
O4 O -0.2753(7) -0.1177(4) 0.1224(5) 0.0692(19) Uani 1 1 d . . . . .
O5 O -0.3045(7) 0.0651(4) 0.1448(5) 0.0668(17) Uani 1 1 d . . . . .
N1 N 0.2828(7) 0.6303(5) 0.5971(5) 0.0407(16) Uani 1 1 d . . . . .
N2 N 0.4666(7) 0.7865(4) 0.7447(5) 0.0393(16) Uani 1 1 d . . . . .
N3 N 0.4776(7) 0.5100(4) 0.6427(5) 0.0376(15) Uani 1 1 d . . . . .
N4 N 0.6328(6) 0.6211(4) 0.8385(5) 0.0357(15) Uani 1 1 d . . . . .
N5 N 0.2764(6) 0.4880(4) 0.7078(5) 0.0374(15) Uani 1 1 d . . . . .
N6 N 0.3813(7) 0.6487(4) 0.8795(5) 0.0393(15) Uani 1 1 d . . . . .
C1 C 0.2678(8) 0.7194(5) 0.5808(5) 0.0346(18) Uani 1 1 d . . . . .
C2 C 0.3777(8) 0.8067(5) 0.6580(6) 0.0371(19) Uani 1 1 d . . . . .
C3 C 0.5739(9) 0.8622(5) 0.8139(6) 0.0398(19) Uani 1 1 d . . . . .
H3 H 0.632973 0.849997 0.876944 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6044(10) 0.9565(6) 0.8001(7) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.683701 1.007346 0.850368 0.062 Uiso 1 1 calc R . . . .
C5 C 0.5146(11) 0.9747(6) 0.7095(8) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.531200 1.039167 0.696756 0.069 Uiso 1 1 calc R . . . .
C6 C 0.4007(9) 0.8980(6) 0.6379(7) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.339034 0.909198 0.575205 0.059 Uiso 1 1 calc R . . . .
C7 C 0.1504(9) 0.7305(6) 0.4867(6) 0.047(2) Uani 1 1 d . . . . .
H7A H 0.184051 0.751666 0.438438 0.071 Uiso 1 1 calc GR . . . .
H7B H 0.105839 0.783646 0.512696 0.071 Uiso 1 1 calc GR . . . .
H7C H 0.085335 0.663284 0.447896 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.5935(9) 0.4888(5) 0.6748(6) 0.0382(19) Uani 1 1 d . . . . .
C9 C 0.6882(8) 0.5568(5) 0.7834(6) 0.0367(18) Uani 1 1 d . . . . .
C10 C 0.7139(9) 0.6826(5) 0.9371(6) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.676239 0.728938 0.975233 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8517(8) 0.6830(6) 0.9879(6) 0.0427(19) Uani 1 1 d . . . . .
H11 H 0.905084 0.726729 1.059442 0.051 Uiso 1 1 calc R . . . .
C12 C 0.9079(9) 0.6192(6) 0.9323(6) 0.047(2) Uani 1 1 d . . . . .
H12 H 1.002086 0.620727 0.963098 0.056 Uiso 1 1 calc R . . . .
C13 C 0.8244(9) 0.5520(5) 0.8297(6) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.859790 0.503313 0.791723 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6365(8) 0.4032(5) 0.6111(6) 0.0423(19) Uani 1 1 d . . . . .
H14A H 0.561472 0.368271 0.540636 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.661203 0.352061 0.649326 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.714595 0.433486 0.602009 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.2511(8) 0.4726(5) 0.7842(6) 0.0400(19) Uani 1 1 d . . . . .
C16 C 0.3102(9) 0.5638(6) 0.8823(6) 0.045(2) Uani 1 1 d . . . . .
C17 C 0.4245(8) 0.7374(6) 0.9617(6) 0.0398(18) Uani 1 1 d . . . . .
H17 H 0.471244 0.797561 0.957044 0.048 Uiso 1 1 calc R . . . .
C18 C 0.4040(9) 0.7452(6) 1.0528(6) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.435554 0.809152 1.110107 0.061 Uiso 1 1 calc R . . . .
C19 C 0.3367(10) 0.6577(6) 1.0580(7) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.323624 0.660704 1.120870 0.069 Uiso 1 1 calc R . . . .
C20 C 0.2873(9) 0.5655(6) 0.9743(6) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.239612 0.505135 0.978057 0.063 Uiso 1 1 calc R . . . .
C21 C 0.1682(9) 0.3735(6) 0.7786(6) 0.051(2) Uani 1 1 d . . . . .
H21A H 0.088089 0.389040 0.789780 0.076 Uiso 1 1 calc GR . . . .
H21B H 0.222997 0.345809 0.834437 0.076 Uiso 1 1 calc GR . . . .
H21C H 0.139704 0.321418 0.708152 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.1527(8) 0.3564(5) 0.4089(6) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.0136(8) 0.3526(5) 0.3519(6) 0.0397(19) Uani 1 1 d . . . . .
H23 H -0.029066 0.399075 0.384700 0.048 Uiso 1 1 calc R . . . .
C24 C -0.0615(8) 0.2843(5) 0.2514(6) 0.0428(19) Uani 1 1 d . . . . .
H24 H -0.155369 0.282652 0.216989 0.051 Uiso 1 1 calc R . . . .
C25 C -0.0028(9) 0.2170(6) 0.1984(6) 0.043(2) Uani 1 1 d . . . . .
C26 C 0.1334(9) 0.2202(6) 0.2523(7) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.175481 0.174455 0.218156 0.062 Uiso 1 1 calc R . . . .
C27 C 0.2101(8) 0.2882(5) 0.3547(6) 0.0411(19) Uani 1 1 d . . . . .
H27 H 0.303698 0.288637 0.388927 0.049 Uiso 1 1 calc R . . . .
C28 C -0.0862(9) 0.1440(6) 0.0861(6) 0.053(2) Uani 1 1 d . . . . .
H28A H -0.045820 0.159439 0.038525 0.063 Uiso 1 1 calc R . . . .
H28B H -0.178507 0.158167 0.060717 0.063 Uiso 1 1 calc R . . . .
C29 C -0.1028(11) 0.0230(7) 0.2932(7) 0.072(3) Uani 1 1 d . . . . .
H29A H -0.034217 -0.019595 0.299333 0.109 Uiso 1 1 calc GR . . . .
H29B H -0.151780 0.009285 0.335230 0.109 Uiso 1 1 calc GR . . . .
H29C H -0.058605 0.097313 0.320455 0.109 Uiso 1 1 calc GR . . . .
B1 B 0.2422(10) 0.4420(6) 0.5252(7) 0.040(2) Uani 1 1 d . . . . .
Cl1 Cl -0.1734(2) 0.20306(14) -0.23706(15) 0.0465(6) Uani 1 1 d . . . . .
O6 O -0.1365(6) 0.3140(4) -0.1981(4) 0.0510(14) Uani 1 1 d . . . . .
O7 O -0.3013(7) 0.1719(4) -0.3293(5) 0.0747(19) Uani 1 1 d . . . . .
O8 O -0.0692(7) 0.1644(4) -0.2661(5) 0.0707(19) Uani 1 1 d . . . . .
O9 O -0.1792(6) 0.1636(4) -0.1530(4) 0.0566(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.064(7) . ?
Co1 N2 2.198(5) . ?
Co1 N3 2.080(6) . ?
Co1 N4 2.190(6) . ?
Co1 N5 2.139(6) . ?
Co1 N6 2.153(6) . ?
S1 S2 2.085(3) . ?
S1 C28 1.833(8) . ?
S2 O4 1.418(6) . ?
S2 O5 1.442(6) . ?
S2 C29 1.771(10) . ?
O1 N1 1.396(7) . ?
O1 B1 1.511(9) . ?
O2 N3 1.384(8) . ?
O2 B1 1.470(10) . ?
O3 N5 1.379(7) . ?
O3 B1 1.500(10) . ?
N1 C1 1.297(9) . ?
N2 C2 1.359(9) . ?
N2 C3 1.333(10) . ?
N3 C8 1.262(10) . ?
N4 C9 1.360(9) . ?
N4 C10 1.329(9) . ?
N5 C15 1.278(9) . ?
N6 C16 1.342(9) . ?
N6 C17 1.337(8) . ?
C1 C2 1.454(10) . ?
C1 C7 1.515(10) . ?
C2 C6 1.359(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(12) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.478(10) . ?
C8 C14 1.509(10) . ?
C9 C13 1.397(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(11) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.475(10) . ?
C15 C21 1.513(10) . ?
C16 C20 1.420(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(10) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.414(11) . ?
C22 C27 1.399(10) . ?
C22 B1 1.617(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(10) . ?
C25 C26 1.382(12) . ?
C25 C28 1.509(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(11) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1 O6 1.419(5) . ?
Cl1 O7 1.437(7) . ?
Cl1 O8 1.451(6) . ?
Cl1 O9 1.447(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 74.3(3) . . ?
N1 Co1 N3 84.3(2) . . ?
N1 Co1 N4 148.4(2) . . ?
N1 Co1 N5 83.1(2) . . ?
N1 Co1 N6 121.2(2) . . ?
N3 Co1 N2 118.8(2) . . ?
N3 Co1 N4 74.5(2) . . ?
N3 Co1 N5 80.0(2) . . ?
N3 Co1 N6 140.2(2) . . ?
N4 Co1 N2 95.4(2) . . ?
N5 Co1 N2 148.2(3) . . ?
N5 Co1 N4 115.1(2) . . ?
N5 Co1 N6 74.2(2) . . ?
N6 Co1 N2 98.5(2) . . ?
N6 Co1 N4 89.6(2) . . ?
C28 S1 S2 99.7(3) . . ?
O4 S2 S1 105.2(3) . . ?
O4 S2 O5 120.1(4) . . ?
O4 S2 C29 106.4(4) . . ?
O5 S2 S1 108.7(3) . . ?
O5 S2 C29 109.8(4) . . ?
C29 S2 S1 105.6(4) . . ?
N1 O1 B1 112.5(6) . . ?
N3 O2 B1 114.5(5) . . ?
N5 O3 B1 111.5(5) . . ?
O1 N1 Co1 121.7(4) . . ?
C1 N1 Co1 121.2(5) . . ?
C1 N1 O1 116.9(6) . . ?
C2 N2 Co1 113.5(5) . . ?
C3 N2 Co1 128.4(5) . . ?
C3 N2 C2 117.7(6) . . ?
O2 N3 Co1 120.9(4) . . ?
C8 N3 Co1 122.2(5) . . ?
C8 N3 O2 116.8(6) . . ?
C9 N4 Co1 113.1(5) . . ?
C10 N4 Co1 128.5(5) . . ?
C10 N4 C9 117.8(7) . . ?
O3 N5 Co1 123.0(4) . . ?
C15 N5 Co1 119.4(5) . . ?
C15 N5 O3 117.0(5) . . ?
C16 N6 Co1 114.1(4) . . ?
C17 N6 Co1 126.1(5) . . ?
C17 N6 C16 119.8(6) . . ?
N1 C1 C2 113.8(7) . . ?
N1 C1 C7 123.1(6) . . ?
C2 C1 C7 123.1(6) . . ?
N2 C2 C1 115.7(6) . . ?
C6 C2 N2 121.7(7) . . ?
C6 C2 C1 121.9(7) . . ?
N2 C3 H3 117.9 . . ?
N2 C3 C4 124.2(8) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.3(8) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5 120.3 . . ?
C2 C6 C5 119.5(8) . . ?
C2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 113.7(6) . . ?
N3 C8 C14 124.9(7) . . ?
C9 C8 C14 121.3(8) . . ?
N4 C9 C8 115.8(7) . . ?
N4 C9 C13 121.6(7) . . ?
C13 C9 C8 122.6(7) . . ?
N4 C10 H10 118.2 . . ?
N4 C10 C11 123.6(7) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(8) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(8) . . ?
C13 C12 H12 120.6 . . ?
C9 C13 H13 120.3 . . ?
C12 C13 C9 119.3(7) . . ?
C12 C13 H13 120.3 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 113.0(6) . . ?
N5 C15 C21 125.6(6) . . ?
C16 C15 C21 121.4(6) . . ?
N6 C16 C15 117.2(6) . . ?
N6 C16 C20 120.6(7) . . ?
C20 C16 C15 122.1(7) . . ?
N6 C17 H17 118.6 . . ?
N6 C17 C18 122.8(7) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.7(7) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(7) . . ?
C20 C19 H19 119.2 . . ?
C16 C20 H20 121.3 . . ?
C19 C20 C16 117.5(7) . . ?
C19 C20 H20 121.3 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 B1 121.6(7) . . ?
C27 C22 C23 116.0(7) . . ?
C27 C22 B1 122.2(8) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(7) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(8) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C28 120.6(8) . . ?
C26 C25 C24 117.5(7) . . ?
C26 C25 C28 121.9(7) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(7) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(8) . . ?
C26 C27 H27 119.3 . . ?
S1 C28 H28A 108.7 . . ?
S1 C28 H28B 108.7 . . ?
C25 C28 S1 114.2(6) . . ?
C25 C28 H28A 108.7 . . ?
C25 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 B1 C22 104.9(7) . . ?
O2 B1 O1 114.0(6) . . ?
O2 B1 O3 111.0(7) . . ?
O2 B1 C22 106.2(6) . . ?
O3 B1 O1 109.8(6) . . ?
O3 B1 C22 110.7(6) . . ?
O6 Cl1 O7 108.7(4) . . ?
O6 Cl1 O8 108.1(3) . . ?
O6 Cl1 O9 109.5(3) . . ?
O7 Cl1 O8 110.4(4) . . ?
O7 Cl1 O9 111.8(4) . . ?
O9 Cl1 O8 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 -0.323 -0.341 -0.841 433.5 106.0 ?
2 0.267 0.944 0.187 0.0 0.0 ?
3 0.383 0.903 0.293 0.0 0.0 ?
4 0.400 0.889 0.293 0.0 0.0 ?
5 0.600 0.111 0.707 0.0 0.0 ?
6 0.617 0.097 0.707 0.0 0.0 ?
7 0.733 0.056 0.813 0.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane -- hexane'
_chemical_properties_physical    
'Either radiation damage under the beam or desolvation'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ss120
_database_code_depnum_ccdc_archive 'CCDC 2217890'
loop_
_audit_author_name
_audit_author_address
'Yan Zubavichus'
;Boreskov Institute of Catalysis
Russia
;
_audit_update_record             
;
2022-12-16 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_ss120               
;
PROBLEM: Check Calcd Positive Resid. Density on       Co1       1.76 eA-3
RESPONSE: We suspect that the positive residual density peak is due to a partial hydrolysis of the C-Br bond. The largest residual e-density peak can be described as an Oxygen atom (OH group) at a distance of ca. 1.43 A apart from the benzyl atom C28. The fitting with this O atom included into the model with an effective occupancy of 0.15 is quite stable. But we decided not to include this additional O atom into the structural model since this chemistry is not discussed in the manuscript.
;
# Added during the CSD deposition process: Friday 16 December 2022 05:58 AM
# end Validation Reply Form

_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 B Br Co N6 O3, Cl O4, C1 H2 Cl2'
_chemical_formula_sum            'C29 H29 B Br Cl3 Co N6 O7'
_chemical_formula_weight         829.58
_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 0.0069 0.0030 '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 0.0040 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -2.5111 0.5574 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.2300 0.2930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2415 1.6882 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0212 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8994(18)
_cell_length_b                   24.847(5)
_cell_length_c                   15.741(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                90
_cell_volume                     3443.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.2
_cell_measurement_theta_min      36.0
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_unetI/netI     0.1513
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23815
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.470
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9699
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3871
_reflns_number_total             7049
_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       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2322
_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. Restrained distances
 Cl2B-C29B \\sim Cl3B-C29B \\sim Cl3A-C29A \\sim Cl2A-C29A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C29A) = Uanis(C29B)
4. Others
 Sof(Cl3B)=Sof(Cl2B)=Sof(C29B)=Sof(H29C)=Sof(H29D)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl2A)=Sof(C29A)=Sof(H29A)=Sof(H29B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29A(H29A,H29B), C29B(H29C,H29D)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C23(H23), C11(H11), C13(H13), C3(H3), C12(H12), C24(H24), C4(H4),
 C20(H20), C18(H18), C6(H6), C17(H17), C26(H26), C27(H27), C19(H19), C5(H5)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.18398(11) 0.61754(4) 0.62552(6) 0.0306(3) Uani 1 1 d . . . . .
Br02 Br 0.57738(15) 0.23693(5) 0.65150(7) 0.0654(4) Uani 1 1 d . . . . .
Cl1 Cl 1.0961(2) 0.34655(8) 0.87583(12) 0.0382(5) Uani 1 1 d . . . . .
Cl3A Cl 0.5343(6) 0.5696(2) 0.8653(3) 0.0740(16) Uani 0.631(6) 1 d D . P A 1
Cl2A Cl 0.4089(6) 0.57298(17) 1.0268(3) 0.0712(15) Uani 0.631(6) 1 d D . P A 1
O1 O 0.2453(5) 0.5032(2) 0.7000(3) 0.0333(12) Uani 1 1 d . . . . .
O2 O 0.2810(5) 0.5114(2) 0.5474(3) 0.0316(12) Uani 1 1 d . . . . .
O3 O 0.4738(5) 0.5489(2) 0.6620(3) 0.0354(13) Uani 1 1 d . . . . .
N3 N 0.1834(7) 0.5552(2) 0.5339(4) 0.0303(14) Uani 1 1 d . . . . .
N4 N 0.0023(6) 0.6374(2) 0.5224(4) 0.0293(14) Uani 1 1 d . . . . .
O8 O 1.2217(6) 0.3720(2) 0.8443(4) 0.0502(16) Uani 1 1 d . . . . .
N5 N 0.4198(6) 0.6006(3) 0.6476(4) 0.0302(14) Uani 1 1 d . . . . .
N6 N 0.2999(7) 0.6938(3) 0.6095(4) 0.0339(15) Uani 1 1 d . . . . .
N1 N 0.1838(7) 0.5527(2) 0.7145(4) 0.0311(14) Uani 1 1 d . . . . .
N2 N 0.0805(7) 0.6491(3) 0.7320(4) 0.0332(15) Uani 1 1 d . . . . .
O7 O 1.1430(7) 0.2979(3) 0.9203(4) 0.0608(18) Uani 1 1 d . . . . .
O6 O 1.0338(8) 0.3819(3) 0.9320(4) 0.071(2) Uani 1 1 d . . . . .
C9 C 0.0020(8) 0.6062(3) 0.4504(4) 0.0296(17) Uani 1 1 d . . . . .
O5 O 0.9811(8) 0.3342(3) 0.8047(4) 0.075(2) Uani 1 1 d . . . . .
C8 C 0.1096(8) 0.5614(3) 0.4580(4) 0.0300(17) Uani 1 1 d . . . . .
C10 C -0.0999(8) 0.6768(3) 0.5193(5) 0.0332(18) Uani 1 1 d . . . . .
H10 H -0.100331 0.698155 0.569243 0.040 Uiso 1 1 calc R . . . .
C23 C 0.4809(8) 0.4228(3) 0.5698(5) 0.0327(18) Uani 1 1 d . . . . .
H23 H 0.444083 0.437075 0.514742 0.039 Uiso 1 1 calc R . . . .
C2 C 0.0626(8) 0.6140(3) 0.7947(4) 0.0341(18) Uani 1 1 d . . . . .
C11 C -0.2052(9) 0.6887(3) 0.4485(5) 0.0363(18) Uani 1 1 d . . . . .
H11 H -0.276321 0.717018 0.450095 0.044 Uiso 1 1 calc R . . . .
C1 C 0.1195(9) 0.5576(3) 0.7826(4) 0.0351(19) Uani 1 1 d . . . . .
C13 C -0.0998(9) 0.6164(3) 0.3762(5) 0.0361(19) Uani 1 1 d . . . . .
H13 H -0.097782 0.594863 0.326468 0.043 Uiso 1 1 calc R . . . .
C16 C 0.4538(9) 0.6923(3) 0.6319(5) 0.0342(18) Uani 1 1 d . . . . .
C22 C 0.4489(8) 0.4496(3) 0.6428(5) 0.0314(17) Uani 1 1 d . . . . .
C3 C 0.0387(8) 0.7007(3) 0.7429(5) 0.0350(19) Uani 1 1 d . . . . .
H3 H 0.054740 0.726695 0.700786 0.042 Uiso 1 1 calc R . . . .
C12 C -0.2042(9) 0.6580(3) 0.3750(5) 0.0363(19) Uani 1 1 d . . . . .
H12 H -0.273868 0.665295 0.324627 0.044 Uiso 1 1 calc R . . . .
C25 C 0.6191(9) 0.3526(3) 0.6555(5) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.5656(8) 0.3754(3) 0.5758(5) 0.0369(19) Uani 1 1 d . . . . .
H24 H 0.587176 0.358392 0.524860 0.044 Uiso 1 1 calc R . . . .
C14 C 0.1301(9) 0.5242(3) 0.3849(5) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.234498 0.510518 0.392756 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.109886 0.543875 0.330505 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.059169 0.493908 0.383876 0.059 Uiso 1 1 calc GR . . . .
C4 C -0.0261(10) 0.7169(4) 0.8126(5) 0.045(2) Uani 1 1 d . . . . .
H4 H -0.058883 0.753053 0.816768 0.054 Uiso 1 1 calc R . . . .
C20 C 0.5448(9) 0.7376(3) 0.6293(5) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.651215 0.735506 0.647239 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5187(8) 0.6385(4) 0.6558(5) 0.038(2) Uani 1 1 d . . . . .
C18 C 0.3214(9) 0.7883(4) 0.5754(6) 0.046(2) Uani 1 1 d . . . . .
H18 H 0.272785 0.820856 0.555390 0.055 Uiso 1 1 calc R . . . .
C6 C 0.0019(9) 0.6273(4) 0.8671(5) 0.040(2) Uani 1 1 d . . . . .
H6 H -0.008996 0.600977 0.909561 0.049 Uiso 1 1 calc R . . . .
C17 C 0.2388(10) 0.7411(4) 0.5812(5) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.132016 0.742565 0.564069 0.052 Uiso 1 1 calc R . . . .
C26 C 0.5926(10) 0.3801(4) 0.7296(5) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.633379 0.366581 0.784618 0.055 Uiso 1 1 calc R . . . .
C27 C 0.5064(9) 0.4274(3) 0.7231(5) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.486384 0.444917 0.773986 0.050 Uiso 1 1 calc R . . . .
C19 C 0.4780(10) 0.7859(4) 0.6001(6) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.538642 0.817078 0.596918 0.061 Uiso 1 1 calc R . . . .
C7 C 0.1076(11) 0.5133(4) 0.8446(5) 0.051(2) Uani 1 1 d . . . . .
H7A H 0.001158 0.502260 0.841300 0.076 Uiso 1 1 calc GR . . . .
H7B H 0.145245 0.525693 0.902860 0.076 Uiso 1 1 calc GR . . . .
H7C H 0.168502 0.482583 0.830365 0.076 Uiso 1 1 calc GR . . . .
C5 C -0.0437(10) 0.6804(4) 0.8770(6) 0.049(2) Uani 1 1 d . . . . .
H5 H -0.085648 0.691232 0.926459 0.059 Uiso 1 1 calc R . . . .
C21 C 0.6840(9) 0.6284(4) 0.6828(6) 0.047(2) Uani 1 1 d . . . . .
H21A H 0.697230 0.596073 0.718845 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.729684 0.659329 0.715438 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.733692 0.623044 0.631798 0.071 Uiso 1 1 calc GR . . . .
C28 C 0.7091(10) 0.3010(4) 0.6602(6) 0.053(2) Uani 1 1 d . . . . .
H28A H 0.778767 0.299819 0.715312 0.063 Uiso 1 1 calc R . . . .
H28B H 0.771620 0.300341 0.613116 0.063 Uiso 1 1 calc R . . . .
B1 B 0.3582(9) 0.5047(4) 0.6368(5) 0.0282(19) Uani 1 1 d . . . . .
Cl3B Cl 0.6853(13) 0.5110(5) 0.9137(6) 0.117(4) Uani 0.369(6) 1 d D . P A 2
Cl2B Cl 0.4868(15) 0.6041(5) 0.9105(9) 0.132(5) Uani 0.369(6) 1 d D . P A 2
C29A C 0.5660(19) 0.5859(12) 0.9747(7) 0.100(7) Uani 0.631(6) 1 d D . P A 1
H29A H 0.592452 0.624500 0.980977 0.120 Uiso 0.631(6) 1 calc R . P A 1
H29B H 0.653828 0.564876 1.002974 0.120 Uiso 0.631(6) 1 calc R . P A 1
C29B C 0.627(5) 0.5655(14) 0.972(2) 0.100(7) Uani 0.369(6) 1 d D . P A 2
H29C H 0.587574 0.551750 1.023256 0.120 Uiso 0.369(6) 1 calc R . P A 2
H29D H 0.716110 0.588570 0.991466 0.120 Uiso 0.369(6) 1 calc R . P A 2


_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 N3 2.116(6) . ?
Co1 N4 2.175(6) . ?
Co1 N5 2.119(6) . ?
Co1 N6 2.189(6) . ?
Co1 N1 2.136(6) . ?
Co1 N2 2.173(6) . ?
Br02 C28 1.969(10) . ?
Cl1 O8 1.434(6) . ?
Cl1 O7 1.429(6) . ?
Cl1 O6 1.416(6) . ?
Cl1 O5 1.436(7) . ?
Cl3A C29A 1.750(10) . ?
Cl2A C29A 1.750(12) . ?
O1 N1 1.377(8) . ?
O1 B1 1.514(9) . ?
O2 N3 1.390(7) . ?
O2 B1 1.483(9) . ?
O3 N5 1.380(8) . ?
O3 B1 1.516(10) . ?
N3 C8 1.285(9) . ?
N4 C9 1.373(9) . ?
N4 C10 1.332(9) . ?
N5 C15 1.282(9) . ?
N6 C16 1.364(10) . ?
N6 C17 1.345(10) . ?
N1 C1 1.292(9) . ?
N2 C2 1.344(9) . ?
N2 C3 1.354(10) . ?
C9 C8 1.462(10) . ?
C9 C13 1.394(10) . ?
C8 C14 1.508(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(10) . ?
C23 C24 1.394(11) . ?
C2 C1 1.510(11) . ?
C2 C6 1.371(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(11) . ?
C1 C7 1.486(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(11) . ?
C16 C20 1.391(11) . ?
C16 C15 1.482(11) . ?
C22 C27 1.406(10) . ?
C22 B1 1.584(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(10) . ?
C12 H12 0.9500 . ?
C25 C24 1.397(10) . ?
C25 C26 1.402(11) . ?
C25 C28 1.508(12) . ?
C24 H24 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.385(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(12) . ?
C15 C21 1.492(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(11) . ?
C18 C19 1.392(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(12) . ?
C17 H17 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.400(11) . ?
C27 H27 0.9500 . ?
C19 H19 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Cl3B C29B 1.752(12) . ?
Cl2B C29B 1.750(12) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?

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
N3 Co1 N4 74.3(2) . . ?
N3 Co1 N5 82.6(2) . . ?
N3 Co1 N6 120.6(2) . . ?
N3 Co1 N1 84.0(2) . . ?
N3 Co1 N2 146.2(2) . . ?
N4 Co1 N6 91.7(2) . . ?
N5 Co1 N4 141.1(2) . . ?
N5 Co1 N6 73.6(2) . . ?
N5 Co1 N1 80.7(2) . . ?
N5 Co1 N2 117.8(2) . . ?
N1 Co1 N4 126.1(2) . . ?
N1 Co1 N6 140.7(2) . . ?
N1 Co1 N2 74.1(2) . . ?
N2 Co1 N4 98.1(2) . . ?
N2 Co1 N6 92.1(2) . . ?
O8 Cl1 O5 109.1(4) . . ?
O7 Cl1 O8 110.8(4) . . ?
O7 Cl1 O5 109.0(4) . . ?
O6 Cl1 O8 109.8(4) . . ?
O6 Cl1 O7 109.4(4) . . ?
O6 Cl1 O5 108.6(5) . . ?
N1 O1 B1 113.9(5) . . ?
N3 O2 B1 115.3(5) . . ?
N5 O3 B1 115.1(5) . . ?
O2 N3 Co1 121.9(4) . . ?
C8 N3 Co1 119.8(5) . . ?
C8 N3 O2 117.3(6) . . ?
C9 N4 Co1 113.6(5) . . ?
C10 N4 Co1 128.6(5) . . ?
C10 N4 C9 117.7(6) . . ?
O3 N5 Co1 121.7(4) . . ?
C15 N5 Co1 121.3(5) . . ?
C15 N5 O3 116.8(6) . . ?
C16 N6 Co1 114.8(5) . . ?
C17 N6 Co1 128.4(5) . . ?
C17 N6 C16 116.9(7) . . ?
O1 N1 Co1 121.7(4) . . ?
C1 N1 Co1 121.0(5) . . ?
C1 N1 O1 117.3(6) . . ?
C2 N2 Co1 116.2(5) . . ?
C2 N2 C3 117.2(6) . . ?
C3 N2 Co1 126.5(5) . . ?
N4 C9 C8 116.1(6) . . ?
N4 C9 C13 120.8(7) . . ?
C13 C9 C8 123.0(7) . . ?
N3 C8 C9 114.0(6) . . ?
N3 C8 C14 122.3(7) . . ?
C9 C8 C14 123.7(6) . . ?
N4 C10 H10 117.7 . . ?
N4 C10 C11 124.6(7) . . ?
C11 C10 H10 117.7 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.5(7) . . ?
N2 C2 C1 115.5(6) . . ?
N2 C2 C6 123.9(7) . . ?
C6 C2 C1 120.5(7) . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(7) . . ?
C12 C11 H11 121.0 . . ?
N1 C1 C2 113.0(7) . . ?
N1 C1 C7 123.7(7) . . ?
C7 C1 C2 123.3(6) . . ?
C9 C13 H13 120.0 . . ?
C12 C13 C9 119.9(7) . . ?
C12 C13 H13 120.0 . . ?
N6 C16 C20 122.4(7) . . ?
N6 C16 C15 115.5(7) . . ?
C20 C16 C15 122.0(7) . . ?
C23 C22 C27 117.5(7) . . ?
C23 C22 B1 121.9(7) . . ?
C27 C22 B1 120.5(7) . . ?
N2 C3 H3 118.9 . . ?
N2 C3 C4 122.2(8) . . ?
C4 C3 H3 118.9 . . ?
C11 C12 C13 118.9(7) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C24 C25 C26 118.2(8) . . ?
C24 C25 C28 120.0(7) . . ?
C26 C25 C28 121.8(7) . . ?
C23 C24 C25 121.0(7) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(8) . . ?
C5 C4 H4 120.0 . . ?
C16 C20 H20 120.4 . . ?
C19 C20 C16 119.2(8) . . ?
C19 C20 H20 120.4 . . ?
N5 C15 C16 113.6(7) . . ?
N5 C15 C21 122.6(8) . . ?
C16 C15 C21 123.8(7) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
C19 C18 C17 117.5(9) . . ?
C2 C6 H6 120.8 . . ?
C2 C6 C5 118.5(8) . . ?
C5 C6 H6 120.8 . . ?
N6 C17 C18 124.4(8) . . ?
N6 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(7) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(7) . . ?
C26 C27 H27 119.3 . . ?
C20 C19 C18 119.5(8) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5 C6 118.1(8) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Br02 C28 H28A 109.2 . . ?
Br02 C28 H28B 109.2 . . ?
C25 C28 Br02 112.1(6) . . ?
C25 C28 H28A 109.2 . . ?
C25 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O1 B1 O3 109.6(6) . . ?
O1 B1 C22 108.7(6) . . ?
O2 B1 O1 111.4(6) . . ?
O2 B1 O3 111.7(6) . . ?
O2 B1 C22 108.4(6) . . ?
O3 B1 C22 106.8(6) . . ?
Cl3A C29A Cl2A 113.2(10) . . ?
Cl3A C29A H29A 108.9 . . ?
Cl3A C29A H29B 108.9 . . ?
Cl2A C29A H29A 108.9 . . ?
Cl2A C29A H29B 108.9 . . ?
H29A C29A H29B 107.8 . . ?
Cl3B C29B H29C 109.2 . . ?
Cl3B C29B H29D 109.2 . . ?
Cl2B C29B Cl3B 112.1(13) . . ?
Cl2B C29B H29C 109.2 . . ?
Cl2B C29B H29D 109.2 . . ?
H29C C29B H29D 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C8 C9 -14.7(8) . . . . ?
Co1 N3 C8 C14 167.1(5) . . . . ?
Co1 N4 C9 C8 7.0(7) . . . . ?
Co1 N4 C9 C13 -175.1(5) . . . . ?
Co1 N4 C10 C11 175.4(6) . . . . ?
Co1 N5 C15 C16 -11.1(8) . . . . ?
Co1 N5 C15 C21 171.7(6) . . . . ?
Co1 N6 C16 C20 -177.2(6) . . . . ?
Co1 N6 C16 C15 5.3(8) . . . . ?
Co1 N6 C17 C18 178.0(6) . . . . ?
Co1 N1 C1 C2 -5.8(8) . . . . ?
Co1 N1 C1 C7 176.4(6) . . . . ?
Co1 N2 C2 C1 0.8(8) . . . . ?
Co1 N2 C2 C6 178.9(6) . . . . ?
Co1 N2 C3 C4 -180.0(6) . . . . ?
O1 N1 C1 C2 177.2(6) . . . . ?
O1 N1 C1 C7 -0.6(11) . . . . ?
O2 N3 C8 C9 176.2(5) . . . . ?
O2 N3 C8 C14 -2.0(10) . . . . ?
O3 N5 C15 C16 174.9(6) . . . . ?
O3 N5 C15 C21 -2.3(10) . . . . ?
N3 O2 B1 O1 53.8(8) . . . . ?
N3 O2 B1 O3 -69.2(7) . . . . ?
N3 O2 B1 C22 173.4(5) . . . . ?
N4 C9 C8 N3 4.4(9) . . . . ?
N4 C9 C8 C14 -177.4(7) . . . . ?
N4 C9 C13 C12 -1.1(10) . . . . ?
N4 C10 C11 C12 -0.7(11) . . . . ?
N5 O3 B1 O1 -72.2(7) . . . . ?
N5 O3 B1 O2 51.8(7) . . . . ?
N5 O3 B1 C22 170.2(5) . . . . ?
N6 C16 C20 C19 -2.2(12) . . . . ?
N6 C16 C15 N5 3.3(9) . . . . ?
N6 C16 C15 C21 -179.6(7) . . . . ?
N1 O1 B1 O2 -74.2(7) . . . . ?
N1 O1 B1 O3 50.0(7) . . . . ?
N1 O1 B1 C22 166.4(5) . . . . ?
N2 C2 C1 N1 3.1(10) . . . . ?
N2 C2 C1 C7 -179.1(7) . . . . ?
N2 C2 C6 C5 -0.4(12) . . . . ?
N2 C3 C4 C5 3.2(13) . . . . ?
C9 N4 C10 C11 -0.6(11) . . . . ?
C9 C13 C12 C11 -0.2(11) . . . . ?
C8 C9 C13 C12 176.6(7) . . . . ?
C10 N4 C9 C8 -176.4(6) . . . . ?
C10 N4 C9 C13 1.5(10) . . . . ?
C10 C11 C12 C13 1.1(11) . . . . ?
C23 C22 C27 C26 0.0(12) . . . . ?
C23 C22 B1 O1 137.7(7) . . . . ?
C23 C22 B1 O2 16.4(9) . . . . ?
C23 C22 B1 O3 -104.1(7) . . . . ?
C2 N2 C3 C4 -3.1(11) . . . . ?
C2 C6 C5 C4 0.5(12) . . . . ?
C1 C2 C6 C5 177.6(7) . . . . ?
C13 C9 C8 N3 -173.4(7) . . . . ?
C13 C9 C8 C14 4.8(11) . . . . ?
C16 N6 C17 C18 -1.5(11) . . . . ?
C16 C20 C19 C18 1.1(12) . . . . ?
C22 C23 C24 C25 1.2(11) . . . . ?
C3 N2 C2 C1 -176.4(6) . . . . ?
C3 N2 C2 C6 1.6(11) . . . . ?
C3 C4 C5 C6 -1.9(13) . . . . ?
C25 C26 C27 C22 -2.3(13) . . . . ?
C24 C23 C22 C27 0.5(11) . . . . ?
C24 C23 C22 B1 177.5(7) . . . . ?
C24 C25 C26 C27 3.9(13) . . . . ?
C24 C25 C28 Br02 -86.8(9) . . . . ?
C20 C16 C15 N5 -174.3(7) . . . . ?
C20 C16 C15 C21 2.9(12) . . . . ?
C15 C16 C20 C19 175.1(7) . . . . ?
C6 C2 C1 N1 -175.0(7) . . . . ?
C6 C2 C1 C7 2.8(12) . . . . ?
C17 N6 C16 C20 2.4(10) . . . . ?
C17 N6 C16 C15 -175.1(6) . . . . ?
C17 C18 C19 C20 -0.2(12) . . . . ?
C26 C25 C24 C23 -3.4(12) . . . . ?
C26 C25 C28 Br02 96.1(9) . . . . ?
C27 C22 B1 O1 -45.4(9) . . . . ?
C27 C22 B1 O2 -166.6(7) . . . . ?
C27 C22 B1 O3 72.8(8) . . . . ?
C19 C18 C17 N6 0.4(12) . . . . ?
C28 C25 C24 C23 179.3(7) . . . . ?
C28 C25 C26 C27 -178.9(8) . . . . ?
B1 O1 N1 Co1 20.9(7) . . . . ?
B1 O1 N1 C1 -162.1(6) . . . . ?
B1 O2 N3 Co1 13.8(7) . . . . ?
B1 O2 N3 C8 -177.3(6) . . . . ?
B1 O3 N5 Co1 16.3(7) . . . . ?
B1 O3 N5 C15 -169.8(6) . . . . ?
B1 C22 C27 C26 -177.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane -- hexane'
