# 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. 
# 
#######################################################################

data_co_01_cl
_database_code_depnum_ccdc_archive 'CCDC 2279916'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H29 Cl Co N5, Cl, C H4 O'
_chemical_formula_sum            'C18 H33 Cl2 Co N5 O'
_chemical_formula_weight         465.32
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.7580(2)
_cell_length_b                   13.7934(3)
_cell_length_c                   31.8783(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4730.38(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8649
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0740
_cell_measurement_theta_min      2.7590
_shelx_estimated_absorpt_T_max   0.218
_shelx_estimated_absorpt_T_min   0.091
_exptl_absorpt_coefficient_mu    7.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.278
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17798
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.104
_diffrn_reflns_theta_min         2.772
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  30.00   0.50    1.57    --  -40.70  26.00 -21.00   88
  2  ω    -49.00 -24.00   0.50    1.57    --  -40.70  98.00 144.00   50
  3  ω    -69.00 -27.00   0.50    6.27    --  -95.74  59.00  90.00   84
  4  ω    -55.00 -29.00   0.50    6.27    --  -95.74  50.00  30.00   52
  5  ω    -97.00 -26.00   0.50    1.57    --  -40.70 -26.00 174.00  142
  6  ω   -108.00 -83.00   0.50    1.57    --  -40.70-146.00 153.00   50
  7  ω    -91.00 -66.00   0.50    1.57    --  -40.70-138.00  90.00   50
  8  ω   -138.00 -90.00   0.50    6.27    --  -95.74-125.00 -40.00   96
  9  ω   -157.00 -74.00   0.50    6.27    --  -95.74 -68.00 120.00  166
 10  ω   -147.00-122.00   0.50    6.27    --  -95.74 -26.00 174.00   50
 11  ω   -107.00 -53.00   0.50    6.27    --  -95.74  98.00 144.00  108
 12  ω   -101.00 -29.00   0.50    1.57    --  -40.70 138.00 -30.00  144
 13  ω    -82.00 -56.00   0.50    1.57    --  -40.70 146.00-155.00   52
 14  ω   -101.00 -76.00   0.50    6.27    --  -95.74 146.00-155.00   50
 15  ω    -57.00 -29.00   0.50    6.27    --  -95.74  50.00-120.00   56
 16  ω     59.00  84.00   0.50    1.57    --   42.57-146.00 153.00   50
 17  ω     53.00  78.00   0.50    6.27    --   97.62-146.00 153.00   50
 18  ω     33.00  83.00   0.50    6.27    --   97.62 -68.00  30.00  100
 19  ω     29.00  56.00   0.50    6.27    --   97.62 -59.00 -60.00   54
 20  ω     31.00  57.00   0.50    6.27    --   97.62 -59.00 -90.00   52
 21  ω     30.00  55.00   0.50    6.27    --   97.62 -50.00-150.00   50
 22  ω     29.00  62.00   0.50    6.27    --   97.62 -59.00-180.00   66
 23  ω     25.00  51.00   0.50    1.57    --   42.57  26.00 -21.00   52
 24  ω     80.00 155.00   0.50    6.27    --   97.62  26.00 -21.00  150
 25  ω    112.00 151.00   0.50    6.27    --   97.62  98.00 144.00   78
 26  ω     75.00 100.00   0.50    1.57    --   42.57 138.00   0.00   50
 27  ω     63.00  88.00   0.50    1.57    --   42.57 146.00-155.00   50
 28  ω     69.00 103.00   0.50    1.57    --   42.57 138.00-180.00   68
 29  ω     -9.00  17.00   0.50    1.57    --   42.57 -32.00 120.00   52
 30  ω      7.00  32.00   0.50    1.57    --   42.57 -98.00  36.00   50
 31  ω     30.00  55.00   0.50    6.27    --   97.62 -50.00 150.00   50
 32  ω    -22.00   3.00   0.50    1.57    --   42.57 -26.00 174.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3456
_reflns_number_total             4291
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.070
_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)+(0.1116P)²+0.4990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1661
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N5(H5), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C6(H6A,H6B), C16(H16A,H16B), C11(H11A,H11B), C13(H13A,H13B),
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B),
 C8(H8A,H8B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C3(H3)
2.d Tetrahedral OH refined with riding coordinates:
 O1(H1)
2.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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 0.26318(5) 0.62639(3) 0.61386(2) 0.0395(2) Uani 1 1 d . . . . .
Cl1 Cl 0.31001(9) 0.79851(6) 0.62857(3) 0.0563(3) Uani 1 1 d . . . . .
Cl2 Cl -0.05492(11) 0.85006(7) 0.57710(3) 0.0704(3) Uani 1 1 d . . . . .
N1 N 0.2517(2) 0.5952(2) 0.67814(8) 0.0417(6) Uani 1 1 d . . . . .
N5 N 0.4396(2) 0.54467(18) 0.62606(8) 0.0450(6) Uani 1 1 d . . . . .
H5 H 0.4515 0.4968 0.6037 0.054 Uiso 1 1 calc R U . . .
N2 N 0.0653(3) 0.6699(2) 0.63432(8) 0.0502(7) Uani 1 1 d . . . . .
H2 H 0.0393 0.7258 0.6175 0.060 Uiso 1 1 calc R U . . .
N3 N 0.1620(3) 0.56269(19) 0.56024(8) 0.0495(7) Uani 1 1 d . . . . .
N4 N 0.3641(3) 0.64741(19) 0.55247(8) 0.0497(7) Uani 1 1 d . . . . .
C1 C 0.3413(3) 0.5425(2) 0.69620(9) 0.0432(7) Uani 1 1 d . . . . .
C5 C 0.1654(3) 0.6391(2) 0.70186(10) 0.0442(7) Uani 1 1 d . . . . .
C17 C 0.4303(3) 0.4934(2) 0.66681(9) 0.0506(8) Uani 1 1 d . . . . .
H17A H 0.5118 0.4907 0.6797 0.061 Uiso 1 1 calc R U . . .
H17B H 0.4028 0.4274 0.6620 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0773(3) 0.7014(3) 0.67836(10) 0.0545(8) Uani 1 1 d . . . . .
H6A H -0.0036 0.6990 0.6918 0.065 Uiso 1 1 calc R U . . .
H6B H 0.1062 0.7679 0.6791 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5440(4) 0.6150(3) 0.62494(13) 0.0569(9) Uani 1 1 d . . . . .
H16A H 0.6151 0.5874 0.6393 0.068 Uiso 1 1 calc R U . . .
H16B H 0.5198 0.6735 0.6397 0.068 Uiso 1 1 calc R U . . .
C2 C 0.3470(3) 0.5317(3) 0.73955(10) 0.0571(9) Uani 1 1 d . . . . .
H2A H 0.4103 0.4959 0.7519 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2694(4) 0.7035(3) 0.52978(10) 0.0563(9) Uani 1 1 d . . . . .
H11A H 0.2958 0.7146 0.5011 0.068 Uiso 1 1 calc R U . . .
H11B H 0.2572 0.7659 0.5432 0.068 Uiso 1 1 calc R U . . .
C13 C 0.3711(4) 0.5513(3) 0.53088(10) 0.0595(9) Uani 1 1 d . . . . .
H13A H 0.4439 0.5159 0.5403 0.071 Uiso 1 1 calc R U . . .
H13B H 0.3770 0.5604 0.5008 0.071 Uiso 1 1 calc R U . . .
C7 C -0.0313(4) 0.5946(3) 0.63096(12) 0.0651(10) Uani 1 1 d . . . . .
H7A H -0.1071 0.6182 0.6439 0.078 Uiso 1 1 calc R U . . .
H7B H -0.0047 0.5377 0.6464 0.078 Uiso 1 1 calc R U . . .
C9 C 0.0447(4) 0.5101(3) 0.56581(12) 0.0645(10) Uani 1 1 d . . . . .
H9A H 0.0610 0.4528 0.5826 0.077 Uiso 1 1 calc R U . . .
H9B H 0.0164 0.4884 0.5385 0.077 Uiso 1 1 calc R U . . .
C10 C 0.1496(4) 0.6462(2) 0.53038(11) 0.0610(10) Uani 1 1 d . . . . .
H10A H 0.0815 0.6877 0.5391 0.073 Uiso 1 1 calc R U . . .
H10B H 0.1314 0.6222 0.5024 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2537(4) 0.4955(3) 0.54179(11) 0.0597(10) Uani 1 1 d . . . . .
H12A H 0.2196 0.4659 0.5167 0.072 Uiso 1 1 calc R U . . .
H12B H 0.2730 0.4444 0.5616 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1646(4) 0.6298(2) 0.74485(11) 0.0568(9) Uani 1 1 d . . . . .
H4 H 0.1034 0.6595 0.7609 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4850(4) 0.6954(3) 0.55396(12) 0.0643(10) Uani 1 1 d . . . . .
H14A H 0.4744 0.7600 0.5655 0.077 Uiso 1 1 calc R U . . .
H14B H 0.5164 0.7023 0.5256 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2573(3) 0.5752(4) 0.76354(11) 0.0675(11) Uani 1 1 d . . . . .
H3 H 0.2586 0.5679 0.7925 0.081 Uiso 1 1 calc R U . . .
C8 C -0.0589(4) 0.5661(3) 0.58621(13) 0.0681(11) Uani 1 1 d . . . . .
H8A H -0.1339 0.5270 0.5857 0.082 Uiso 1 1 calc R U . . .
H8B H -0.0748 0.6242 0.5700 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5810(4) 0.6410(3) 0.58019(13) 0.0664(11) Uani 1 1 d . . . . .
H15A H 0.6018 0.5815 0.5656 0.080 Uiso 1 1 calc R U . . .
H15B H 0.6558 0.6801 0.5814 0.080 Uiso 1 1 calc R U . . .
O1 O 0.7721(5) 0.9133(5) 0.6515(2) 0.170(3) Uani 1 1 d . . . . .
H1 H 0.8194 0.8995 0.6322 0.255 Uiso 1 1 calc R U . . .
C18 C 0.6995(8) 0.8427(6) 0.6583(3) 0.144(3) Uani 1 1 d . . . . .
H18A H 0.6349 0.8423 0.6375 0.216 Uiso 1 1 calc R U . . .
H18B H 0.6633 0.8492 0.6856 0.216 Uiso 1 1 calc R U . . .
H18C H 0.7454 0.7831 0.6568 0.216 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 Cl1 2.4719(9) . ?
Co1 N1 2.097(3) . ?
Co1 N5 2.241(3) . ?
Co1 N2 2.306(3) . ?
Co1 N3 2.209(3) . ?
Co1 N4 2.257(3) . ?
N1 C1 1.338(4) . ?
N1 C5 1.341(4) . ?
N5 H5 0.9800 . ?
N5 C17 1.482(4) . ?
N5 C16 1.485(4) . ?
N2 H2 0.9800 . ?
N2 C6 1.475(4) . ?
N2 C7 1.473(5) . ?
N3 C9 1.466(5) . ?
N3 C10 1.500(4) . ?
N3 C12 1.476(5) . ?
N4 C11 1.470(4) . ?
N4 C13 1.495(4) . ?
N4 C14 1.460(5) . ?
C1 C17 1.501(4) . ?
C1 C2 1.391(4) . ?
C5 C6 1.482(5) . ?
C5 C4 1.377(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.524(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.370(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.512(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.520(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.509(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.504(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.385(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.526(6) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O1 H1 0.8200 . ?
O1 C18 1.266(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 Cl1 91.34(8) . . ?
N1 Co1 N5 77.13(9) . . ?
N1 Co1 N2 73.89(9) . . ?
N1 Co1 N3 130.21(10) . . ?
N1 Co1 N4 154.41(11) . . ?
N5 Co1 Cl1 106.11(7) . . ?
N5 Co1 N2 149.70(10) . . ?
N5 Co1 N4 78.91(10) . . ?
N2 Co1 Cl1 83.38(8) . . ?
N3 Co1 Cl1 129.00(7) . . ?
N3 Co1 N5 110.58(10) . . ?
N3 Co1 N2 82.38(11) . . ?
N3 Co1 N4 67.49(11) . . ?
N4 Co1 Cl1 86.73(7) . . ?
N4 Co1 N2 131.01(10) . . ?
C1 N1 Co1 119.3(2) . . ?
C1 N1 C5 120.1(3) . . ?
C5 N1 Co1 119.9(2) . . ?
Co1 N5 H5 108.9 . . ?
C17 N5 Co1 109.56(19) . . ?
C17 N5 H5 108.9 . . ?
C17 N5 C16 112.6(3) . . ?
C16 N5 Co1 107.9(2) . . ?
C16 N5 H5 108.9 . . ?
Co1 N2 H2 108.3 . . ?
C6 N2 Co1 105.4(2) . . ?
C6 N2 H2 108.3 . . ?
C7 N2 Co1 116.6(2) . . ?
C7 N2 H2 108.3 . . ?
C7 N2 C6 109.8(3) . . ?
C9 N3 Co1 121.8(2) . . ?
C9 N3 C10 112.3(3) . . ?
C9 N3 C12 108.3(3) . . ?
C10 N3 Co1 103.3(2) . . ?
C12 N3 Co1 103.2(2) . . ?
C12 N3 C10 106.8(3) . . ?
C11 N4 Co1 99.25(19) . . ?
C11 N4 C13 106.0(3) . . ?
C13 N4 Co1 108.04(19) . . ?
C14 N4 Co1 117.3(2) . . ?
C14 N4 C11 113.2(3) . . ?
C14 N4 C13 111.8(3) . . ?
N1 C1 C17 115.9(3) . . ?
N1 C1 C2 121.2(3) . . ?
C2 C1 C17 122.9(3) . . ?
N1 C5 C6 114.8(3) . . ?
N1 C5 C4 121.5(3) . . ?
C4 C5 C6 123.6(3) . . ?
N5 C17 C1 112.0(3) . . ?
N5 C17 H17A 109.2 . . ?
N5 C17 H17B 109.2 . . ?
C1 C17 H17A 109.2 . . ?
C1 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N2 C6 C5 111.5(3) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N5 C16 H16A 109.2 . . ?
N5 C16 H16B 109.2 . . ?
N5 C16 C15 111.9(3) . . ?
H16A C16 H16B 107.9 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2A 120.8 . . ?
N4 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
N4 C11 C10 108.0(3) . . ?
H11A C11 H11B 108.4 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
N4 C13 H13A 110.2 . . ?
N4 C13 H13B 110.2 . . ?
N4 C13 C12 107.6(3) . . ?
H13A C13 H13B 108.5 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 113.0(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N3 C9 H9A 108.3 . . ?
N3 C9 H9B 108.3 . . ?
N3 C9 C8 115.9(3) . . ?
H9A C9 H9B 107.4 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
N3 C10 C11 109.5(3) . . ?
N3 C10 H10A 109.8 . . ?
N3 C10 H10B 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N3 C12 C13 109.2(3) . . ?
N3 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
N4 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
N4 C14 C15 113.4(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 C7 113.4(3) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C14 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C18 O1 H1 109.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C17 -11.7(4) . . . . ?
Co1 N1 C1 C2 170.7(2) . . . . ?
Co1 N1 C5 C6 5.0(4) . . . . ?
Co1 N1 C5 C4 -171.9(2) . . . . ?
Co1 N5 C17 C1 -26.2(3) . . . . ?
Co1 N5 C16 C15 -78.6(3) . . . . ?
Co1 N2 C6 C5 -39.2(3) . . . . ?
Co1 N2 C7 C8 -66.4(4) . . . . ?
Co1 N3 C9 C8 58.1(4) . . . . ?
Co1 N3 C10 C11 40.8(3) . . . . ?
Co1 N3 C12 C13 -56.4(3) . . . . ?
Co1 N4 C11 C10 -55.0(3) . . . . ?
Co1 N4 C13 C12 33.4(3) . . . . ?
Co1 N4 C14 C15 61.0(4) . . . . ?
N1 C1 C17 N5 25.8(4) . . . . ?
N1 C1 C2 C3 1.1(5) . . . . ?
N1 C5 C6 N2 25.6(4) . . . . ?
N1 C5 C4 C3 1.3(5) . . . . ?
N5 C16 C15 C14 65.3(4) . . . . ?
N2 C7 C8 C9 70.3(4) . . . . ?
N3 C9 C8 C7 -64.4(4) . . . . ?
N4 C11 C10 N3 10.5(4) . . . . ?
N4 C13 C12 N3 14.2(4) . . . . ?
N4 C14 C15 C16 -53.4(5) . . . . ?
C1 N1 C5 C6 175.5(3) . . . . ?
C1 N1 C5 C4 -1.4(5) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C5 N1 C1 C17 177.8(3) . . . . ?
C5 N1 C1 C2 0.2(5) . . . . ?
C5 C4 C3 C2 0.0(6) . . . . ?
C17 N5 C16 C15 160.4(3) . . . . ?
C17 C1 C2 C3 -176.4(3) . . . . ?
C6 N2 C7 C8 173.9(3) . . . . ?
C6 C5 C4 C3 -175.3(4) . . . . ?
C16 N5 C17 C1 93.9(3) . . . . ?
C2 C1 C17 N5 -156.7(3) . . . . ?
C11 N4 C13 C12 -72.2(3) . . . . ?
C11 N4 C14 C15 175.8(3) . . . . ?
C13 N4 C11 C10 56.9(3) . . . . ?
C13 N4 C14 C15 -64.6(4) . . . . ?
C7 N2 C6 C5 87.1(4) . . . . ?
C9 N3 C10 C11 173.8(3) . . . . ?
C9 N3 C12 C13 173.3(3) . . . . ?
C10 N3 C9 C8 -65.0(4) . . . . ?
C10 N3 C12 C13 52.1(3) . . . . ?
C12 N3 C9 C8 177.3(3) . . . . ?
C12 N3 C10 C11 -67.7(3) . . . . ?
C4 C5 C6 N2 -157.6(3) . . . . ?
C14 N4 C11 C10 179.8(3) . . . . ?
C14 N4 C13 C12 163.9(3) . . . . ?

_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 -0.604 0.160 0.250 122.4 32.7 '1 CH3NO2'
2 -0.419 -0.160 0.750 122.4 32.8 '1 CH3NO2'
3 -0.356 0.340 0.750 122.4 32.7 '1 CH3NO2'
4 -0.480 0.660 0.250 122.4 32.8 '1 CH3NO2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_co_05_ncs
_database_code_depnum_ccdc_archive 'CCDC 2279924'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H29 Co N6 S, C N S'
_chemical_formula_sum            'C19 H29 Co N7 S2'
_chemical_formula_weight         478.54
_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 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   17.2598(4)
_cell_length_b                   8.01170(10)
_cell_length_c                   17.7444(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.562(2)
_cell_angle_gamma                90
_cell_volume                     2281.99(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1040
_cell_measurement_theta_min      3.0410
_shelx_estimated_absorpt_T_max   0.375
_shelx_estimated_absorpt_T_min   0.150
_exptl_absorpt_coefficient_mu    7.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.157
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9919
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  31.00   0.50    0.60    --   42.57 -41.00  13.00  110
  2  ω     30.00  59.00   0.50    0.60    --   42.57  21.00   0.00   58
  3  ω     64.00 116.00   0.50    0.60    --   42.57  21.00   0.00  104
  4  ω    119.00 166.00   0.50    2.41    --   97.62  42.00 -90.00   94
  5  ω     77.00 111.00   0.50    0.60    --   42.57 138.00 -30.00   68
  6  ω     69.00 101.00   0.50    0.60    --   42.57 138.00 -90.00   64
  7  ω     79.00 113.00   0.50    2.41    --   97.62  42.00 -90.00   68
  8  ω     73.00 102.00   0.50    2.41    --   97.62 -77.00  60.00   58
  9  ω     75.00 100.00   0.50    2.41    --   97.62 -96.00  30.00   50
 10  ω     32.00  57.00   0.50    2.41    --   97.62 -50.00 -60.00   50
 11  ω     30.00  56.00   0.50    2.41    --   97.62 -50.00   0.00   52
 12  ω     22.00  68.00   0.50    2.41    --   97.62 -96.00  30.00   92
 13  ω     -7.00  33.00   0.50    0.60    --   42.57 -43.00-150.00   80
 14  ω    -22.00   3.00   0.50    0.60    --   42.57 -21.00-180.00   50
 15  ω    -70.00 -34.00   0.50    0.60    --  -40.70 -41.00  13.00   72
 16  ω    -57.00 -30.00   0.50    2.41    --  -95.74  50.00 -60.00   54
 17  ω    -57.00 -32.00   0.50    2.41    --  -95.74  50.00 -90.00   50
 18  ω    -57.00 -28.00   0.50    2.41    --  -95.74  50.00-180.00   58
 19  ω    -54.00 -28.00   0.50    2.41    --  -95.74 144.00-180.00   52
 20  ω   -120.00 -62.00   0.50    2.41    --  -95.74 144.00-180.00  116
 21  ω   -138.00 -81.00   0.50    2.41    --  -95.74 -33.00 -60.00  114
 22  ω   -127.00 -83.00   0.50    2.41    --  -95.74 -42.00 -30.00   88
 23  ω   -103.00 -78.00   0.50    0.60    --  -40.70 -41.00  13.00   50
 24  ω     -5.00  20.00   0.50    0.60    --   42.57 -21.00  30.00   50
 25  ω     26.00  52.00   0.50    0.60    --   42.57  41.00 166.00   52
 26  ω     78.00 103.00   0.50    0.60    --   42.57  41.00 166.00   50
 27  ω     87.00 126.00   0.50    2.41    --   97.62  41.00 166.00   78
 28  ω    -45.00  -9.00   0.50    0.60    --  -40.70  41.00 166.00   72
 29  ω    -57.00 -31.00   0.50    2.41    --  -95.74  50.00 120.00   52
 30  ω    -56.00 -30.00   0.50    2.41    --  -95.74  50.00  90.00   52
 31  ω    -57.00 -29.00   0.50    2.41    --  -95.74  50.00 150.00   56
 32  ω    -68.00 -43.00   0.50    2.41    --  -95.74  59.00  90.00   50
 33  ω    -83.00 -46.00   0.50    2.41    --  -95.74  68.00 120.00   74
 34  ω   -104.00 -51.00   0.50    2.41    --  -95.74 144.00 150.00  106
 35  ω   -103.00 -40.00   0.50    2.41    --  -95.74 117.00 150.00  126
 36  ω   -161.00 -80.00   0.50    2.41    --  -95.74 -41.00  13.00  162
 37  ω   -104.00 -79.00   0.50    0.60    --  -40.70-138.00   0.00   50
 38  ω    -89.00 -64.00   0.50    0.60    --  -40.70-138.00 -90.00   50
 39  ω   -108.00 -69.00   0.50    0.60    --  -40.70-138.00-180.00   78
 40  ω   -160.00-135.00   0.50    2.41    --  -95.74 -42.00 -30.00   50
 41  ω    -89.00 -64.00   0.50    0.60    --  -40.70-138.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3490
_reflns_number_total             4062
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0529
_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)+(0.0958P)²+0.1609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1433
_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
2.a Ternary CH refined with riding coordinates:
 N5(H5), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C11(H11A,H11B), C10(H10A,H10B), C6(H6A,H6B), C7(H7A,H7B),
 C13(H13A,H13B), C12(H12A,H12B), C8(H8A,H8B), C17(H17A,H17B), C15(H15A,H15B),
 C14(H14A,H14B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C3(H3)
;
_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 0.24746(2) 0.65689(5) 0.49135(3) 0.02768(17) Uani 1 1 d . . . . .
S2 S 0.51799(6) 1.15768(10) 0.83013(6) 0.0497(2) Uani 1 1 d . . . . .
S1 S 0.30818(8) 0.11391(14) 0.42257(8) 0.0784(4) Uani 1 1 d . . . . .
N5 N 0.36682(14) 0.7106(3) 0.59381(15) 0.0354(5) Uani 1 1 d . . . . .
H5 H 0.3554 0.7878 0.6313 0.042 Uiso 1 1 calc R U . . .
N1 N 0.33194(15) 0.6960(3) 0.43321(14) 0.0336(5) Uani 1 1 d . . . . .
N2 N 0.16828(17) 0.6511(3) 0.35421(16) 0.0397(6) Uani 1 1 d . . . . .
H2 H 0.1237 0.5690 0.3452 0.048 Uiso 1 1 calc R U . . .
N3 N 0.14081(15) 0.7997(3) 0.49678(16) 0.0393(6) Uani 1 1 d . . . . .
N6 N 0.25279(18) 0.4013(3) 0.47439(18) 0.0454(7) Uani 1 1 d . . . . .
N4 N 0.21235(16) 0.5840(3) 0.59781(15) 0.0386(6) Uani 1 1 d . . . . .
C5 C 0.3093(2) 0.6627(4) 0.3537(2) 0.0399(7) Uani 1 1 d . . . . .
C1 C 0.40874(19) 0.7491(4) 0.47606(19) 0.0381(7) Uani 1 1 d . . . . .
C18 C 0.27625(19) 0.2808(4) 0.45367(19) 0.0405(7) Uani 1 1 d . . . . .
C16 C 0.3979(2) 0.5508(4) 0.6369(2) 0.0474(8) Uani 1 1 d . . . . .
H16A H 0.4571 0.5611 0.6681 0.057 Uiso 1 1 calc R U . . .
H16B H 0.3906 0.4630 0.5972 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4666(2) 0.7739(5) 0.4402(2) 0.0526(9) Uani 1 1 d . . . . .
H2A H 0.5204 0.8088 0.4708 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1260(2) 0.5280(5) 0.5535(2) 0.0486(8) Uani 1 1 d . . . . .
H11A H 0.0995 0.4989 0.5913 0.058 Uiso 1 1 calc R U . . .
H11B H 0.1257 0.4306 0.5210 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0796(2) 0.6719(4) 0.4993(2) 0.0476(8) Uani 1 1 d . . . . .
H10A H 0.0488 0.6310 0.4450 0.057 Uiso 1 1 calc R U . . .
H10B H 0.0403 0.7207 0.5205 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2242(2) 0.5898(4) 0.31422(19) 0.0460(8) Uani 1 1 d . . . . .
H6A H 0.2018 0.6204 0.2574 0.055 Uiso 1 1 calc R U . . .
H6B H 0.2275 0.4690 0.3177 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1300(2) 0.8100(5) 0.3171(2) 0.0532(9) Uani 1 1 d . . . . .
H7A H 0.1037 0.7949 0.2590 0.064 Uiso 1 1 calc R U . . .
H7B H 0.1734 0.8933 0.3269 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2065(2) 0.7386(5) 0.6413(2) 0.0483(8) Uani 1 1 d . . . . .
H13A H 0.2608 0.7677 0.6809 0.058 Uiso 1 1 calc R U . . .
H13B H 0.1683 0.7226 0.6694 0.058 Uiso 1 1 calc R U . . .
C12 C 0.1749(2) 0.8771(5) 0.5781(2) 0.0516(9) Uani 1 1 d . . . . .
H12A H 0.1320 0.9412 0.5880 0.062 Uiso 1 1 calc R U . . .
H12B H 0.2203 0.9519 0.5814 0.062 Uiso 1 1 calc R U . . .
C8 C 0.0658(2) 0.8739(5) 0.3495(3) 0.0589(10) Uani 1 1 d . . . . .
H8A H 0.0361 0.9661 0.3158 0.071 Uiso 1 1 calc R U . . .
H8B H 0.0257 0.7858 0.3447 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3640(3) 0.6892(5) 0.3141(2) 0.0513(9) Uani 1 1 d . . . . .
H4 H 0.3477 0.6690 0.2588 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4260(2) 0.7900(5) 0.5630(2) 0.0455(8) Uani 1 1 d . . . . .
H17A H 0.4820 0.7539 0.5956 0.055 Uiso 1 1 calc R U . . .
H17B H 0.4235 0.9101 0.5688 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4425(2) 1.0517(4) 0.7650(2) 0.0491(8) Uani 1 1 d . . . . .
C15 C 0.3540(2) 0.5017(5) 0.6929(2) 0.0577(9) Uani 1 1 d . . . . .
H15A H 0.3580 0.5939 0.7295 0.069 Uiso 1 1 calc R U . . .
H15B H 0.3834 0.4079 0.7254 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2624(2) 0.4542(5) 0.6524(2) 0.0536(9) Uani 1 1 d . . . . .
H14A H 0.2583 0.3520 0.6218 0.064 Uiso 1 1 calc R U . . .
H14B H 0.2397 0.4323 0.6939 0.064 Uiso 1 1 calc R U . . .
N7 N 0.3886(3) 0.9777(6) 0.7193(3) 0.0909(14) Uani 1 1 d . . . . .
C3 C 0.4429(2) 0.7459(5) 0.3579(3) 0.0588(10) Uani 1 1 d . . . . .
H3 H 0.4803 0.7655 0.3323 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1007(2) 0.9317(5) 0.4363(3) 0.0552(9) Uani 1 1 d . . . . .
H9A H 0.1413 1.0187 0.4412 0.066 Uiso 1 1 calc R U . . .
H9B H 0.0559 0.9809 0.4495 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.232(2) . ?
Co1 N1 2.096(3) . ?
Co1 N2 2.312(3) . ?
Co1 N3 2.199(3) . ?
Co1 N6 2.077(3) . ?
Co1 N4 2.262(3) . ?
S2 C19 1.627(4) . ?
S1 C18 1.619(4) . ?
N5 H5 0.9800 . ?
N5 C16 1.487(4) . ?
N5 C17 1.469(4) . ?
N1 C5 1.346(4) . ?
N1 C1 1.332(4) . ?
N2 H2 0.9800 . ?
N2 C6 1.476(4) . ?
N2 C7 1.473(4) . ?
N3 C10 1.484(4) . ?
N3 C12 1.479(4) . ?
N3 C9 1.484(5) . ?
N6 C18 1.158(4) . ?
N4 C11 1.476(4) . ?
N4 C13 1.482(4) . ?
N4 C14 1.467(5) . ?
C5 C6 1.495(5) . ?
C5 C4 1.385(5) . ?
C1 C2 1.382(5) . ?
C1 C17 1.497(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.507(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.382(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.526(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.513(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.529(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.506(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 N7 1.149(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.524(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C3 H3 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 N2 150.77(10) . . ?
N5 Co1 N4 79.62(9) . . ?
N1 Co1 N5 76.78(9) . . ?
N1 Co1 N2 74.58(10) . . ?
N1 Co1 N3 133.52(10) . . ?
N1 Co1 N4 153.86(10) . . ?
N3 Co1 N5 113.63(9) . . ?
N3 Co1 N2 82.88(10) . . ?
N3 Co1 N4 67.19(10) . . ?
N6 Co1 N5 103.38(10) . . ?
N6 Co1 N1 90.01(11) . . ?
N6 Co1 N2 82.43(10) . . ?
N6 Co1 N3 126.99(11) . . ?
N6 Co1 N4 84.63(11) . . ?
N4 Co1 N2 129.61(10) . . ?
Co1 N5 H5 108.6 . . ?
C16 N5 Co1 107.67(19) . . ?
C16 N5 H5 108.6 . . ?
C17 N5 Co1 109.92(18) . . ?
C17 N5 H5 108.6 . . ?
C17 N5 C16 113.3(3) . . ?
C5 N1 Co1 120.0(2) . . ?
C1 N1 Co1 119.5(2) . . ?
C1 N1 C5 120.4(3) . . ?
Co1 N2 H2 108.1 . . ?
C6 N2 Co1 105.94(19) . . ?
C6 N2 H2 108.1 . . ?
C7 N2 Co1 116.6(2) . . ?
C7 N2 H2 108.1 . . ?
C7 N2 C6 109.8(3) . . ?
C10 N3 Co1 105.0(2) . . ?
C10 N3 C9 111.4(3) . . ?
C12 N3 Co1 102.77(19) . . ?
C12 N3 C10 107.0(3) . . ?
C12 N3 C9 108.6(3) . . ?
C9 N3 Co1 121.0(2) . . ?
C18 N6 Co1 155.2(3) . . ?
C11 N4 Co1 99.29(18) . . ?
C11 N4 C13 106.4(3) . . ?
C13 N4 Co1 108.0(2) . . ?
C14 N4 Co1 117.4(2) . . ?
C14 N4 C11 111.7(3) . . ?
C14 N4 C13 112.7(3) . . ?
N1 C5 C6 115.2(3) . . ?
N1 C5 C4 120.8(3) . . ?
C4 C5 C6 124.0(3) . . ?
N1 C1 C2 121.3(3) . . ?
N1 C1 C17 116.0(3) . . ?
C2 C1 C17 122.7(3) . . ?
N6 C18 S1 178.7(3) . . ?
N5 C16 H16A 109.0 . . ?
N5 C16 H16B 109.0 . . ?
N5 C16 C15 112.9(3) . . ?
H16A C16 H16B 107.8 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2A 120.7 . . ?
N4 C11 H11A 110.2 . . ?
N4 C11 H11B 110.2 . . ?
N4 C11 C10 107.4(3) . . ?
H11A C11 H11B 108.5 . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
N3 C10 C11 109.0(3) . . ?
N3 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C6 C5 110.4(3) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
N2 C7 C8 113.2(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N4 C13 H13A 110.2 . . ?
N4 C13 H13B 110.2 . . ?
N4 C13 C12 107.4(3) . . ?
H13A C13 H13B 108.5 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
N3 C12 C13 108.6(3) . . ?
N3 C12 H12A 110.0 . . ?
N3 C12 H12B 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C7 114.8(3) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
N5 C17 C1 112.7(3) . . ?
N5 C17 H17A 109.0 . . ?
N5 C17 H17B 109.0 . . ?
C1 C17 H17A 109.0 . . ?
C1 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N7 C19 S2 179.2(4) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C16 C15 C14 116.1(3) . . ?
H15A C15 H15B 107.4 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
N4 C14 C15 113.0(3) . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
N3 C9 C8 115.1(3) . . ?
N3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N5 C16 C15 -78.9(3) . . . . ?
Co1 N5 C17 C1 -24.6(3) . . . . ?
Co1 N1 C5 C6 -3.2(4) . . . . ?
Co1 N1 C5 C4 179.4(2) . . . . ?
Co1 N1 C1 C2 179.0(2) . . . . ?
Co1 N1 C1 C17 -4.8(4) . . . . ?
Co1 N2 C6 C5 -39.5(3) . . . . ?
Co1 N2 C7 C8 -64.8(3) . . . . ?
Co1 N3 C10 C11 39.6(3) . . . . ?
Co1 N3 C12 C13 -57.7(3) . . . . ?
Co1 N3 C9 C8 59.2(4) . . . . ?
Co1 N4 C11 C10 -55.8(3) . . . . ?
Co1 N4 C13 C12 33.2(3) . . . . ?
Co1 N4 C14 C15 60.7(4) . . . . ?
N5 C16 C15 C14 67.6(4) . . . . ?
N1 C5 C6 N2 30.7(4) . . . . ?
N1 C5 C4 C3 1.8(5) . . . . ?
N1 C1 C2 C3 1.3(5) . . . . ?
N1 C1 C17 N5 20.4(4) . . . . ?
N2 C7 C8 C9 68.9(4) . . . . ?
N4 C11 C10 N3 12.2(4) . . . . ?
N4 C13 C12 N3 14.9(4) . . . . ?
C5 N1 C1 C2 1.1(5) . . . . ?
C5 N1 C1 C17 177.2(3) . . . . ?
C5 C4 C3 C2 0.6(6) . . . . ?
C1 N1 C5 C6 174.8(3) . . . . ?
C1 N1 C5 C4 -2.6(4) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C16 N5 C17 C1 95.9(3) . . . . ?
C16 C15 C14 N4 -54.9(5) . . . . ?
C2 C1 C17 N5 -163.5(3) . . . . ?
C11 N4 C13 C12 -72.7(3) . . . . ?
C11 N4 C14 C15 174.4(3) . . . . ?
C10 N3 C12 C13 52.6(3) . . . . ?
C10 N3 C9 C8 -64.8(4) . . . . ?
C6 N2 C7 C8 174.8(3) . . . . ?
C6 C5 C4 C3 -175.4(3) . . . . ?
C7 N2 C6 C5 87.1(3) . . . . ?
C7 C8 C9 N3 -64.2(5) . . . . ?
C13 N4 C11 C10 56.3(3) . . . . ?
C13 N4 C14 C15 -65.8(4) . . . . ?
C12 N3 C10 C11 -69.1(3) . . . . ?
C12 N3 C9 C8 177.5(3) . . . . ?
C4 C5 C6 N2 -152.0(3) . . . . ?
C17 N5 C16 C15 159.4(3) . . . . ?
C17 C1 C2 C3 -174.6(3) . . . . ?
C14 N4 C11 C10 179.7(3) . . . . ?
C14 N4 C13 C12 164.5(3) . . . . ?
C9 N3 C10 C11 172.3(3) . . . . ?
C9 N3 C12 C13 173.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_co_04_nco
_database_code_depnum_ccdc_archive 'CCDC 2279923'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H29 Co N6 O, Cl O4'
_chemical_formula_sum            'C18 H29 Cl Co N6 O5'
_chemical_formula_weight         503.85
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2438(2)
_cell_length_b                   16.37741(19)
_cell_length_c                   17.6591(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4408.67(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0300
_cell_measurement_theta_min      4.6800
_shelx_estimated_absorpt_T_max   0.376
_shelx_estimated_absorpt_T_min   0.145
_exptl_absorpt_coefficient_mu    7.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15682
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         4.688
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -19.00   0.50    0.65    --  -40.70  45.00  21.00   52
  2  ω    -69.00 -27.00   0.50    2.60    --  -95.74  59.00 -90.00   84
  3  ω    -57.00 -29.00   0.50    2.60    --  -95.74  50.00-150.00   56
  4  ω    -57.00 -28.00   0.50    2.60    --  -95.74  50.00 -90.00   58
  5  ω    -63.00  -8.00   0.50    0.65    --  -40.70  78.00-152.00  110
  6  ω     60.00  86.00   0.50    0.65    --   42.57  78.00-152.00   52
  7  ω     64.00 108.00   0.50    0.65    --   42.57 138.00-120.00   88
  8  ω     80.00 105.00   0.50    0.65    --   42.57 162.00-117.00   50
  9  ω    118.00 143.00   0.50    2.60    --   97.62  78.00-152.00   50
 10  ω     78.00 154.00   0.50    2.60    --   97.62  45.00  21.00  152
 11  ω     78.00 112.00   0.50    2.60    --   97.62 116.00  92.00   68
 12  ω     43.00  68.00   0.50    0.65    --   42.57  45.00  21.00   50
 13  ω     -6.00  25.00   0.50    0.65    --   42.57 -45.00-129.00   62
 14  ω    -23.00  17.00   0.50    0.65    --   42.57 -21.00-180.00   80
 15  ω     36.00  71.00   0.50    2.60    --   97.62 -68.00 -30.00   70
 16  ω     41.00  67.00   0.50    2.60    --   97.62 -59.00   0.00   52
 17  ω     45.00  70.00   0.50    2.60    --   97.62 -78.00  81.00   50
 18  ω     29.00  67.00   0.50    2.60    --   97.62 -68.00   0.00   76
 19  ω      6.00  40.00   0.50    0.65    --   42.57-116.00   4.00   68
 20  ω    -25.00   0.00   0.50    0.65    --   42.57 -78.00  81.00   50
 21  ω    -91.00 -66.00   0.50    0.65    --  -40.70-138.00  30.00   50
 22  ω   -108.00 -82.00   0.50    0.65    --  -40.70-138.00 -90.00   52
 23  ω    -80.00 -55.00   0.50    0.65    --  -40.70-162.00-144.00   50
 24  ω   -109.00 -83.00   0.50    0.65    --  -40.70-138.00-120.00   52
 25  ω    -64.00 -39.00   0.50    0.65    --  -40.70 -45.00-129.00   50
 26  ω     40.00  66.00   0.50    0.65    --   42.57-162.00-144.00   52
 27  ω    -57.00 -28.00   0.50    2.60    --  -95.74  50.00 150.00   58
 28  ω   -103.00 -63.00   0.50    2.60    --  -95.74 116.00  92.00   80
 29  ω    -89.00 -64.00   0.50    0.65    --  -40.70 162.00-117.00   50
 30  ω    -95.00 -36.00   0.50    2.60    --  -95.74  78.00-152.00  118
 31  ω   -157.00 -78.00   0.50    2.60    --  -95.74 -86.00-180.00  158
 32  ω   -159.00-134.00   0.50    2.60    --  -95.74 -45.00-129.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3261
_reflns_number_total             3999
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0816P)²+3.0104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1439
_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
2.a Ternary CH refined with riding coordinates:
 N5(H5), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C10(H10A,H10B), C12(H12A,H12B), C7(H7A,H7B), C11(H11A,H11B),
 C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B), C15(H15A,H15B), C9(H9A,H9B),
 C16(H16A,H16B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2A)
;
_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 0.25151(3) 0.08438(3) 0.39206(3) 0.03454(17) Uani 1 1 d . . . . .
N5 N 0.2838(2) 0.17502(15) 0.48074(15) 0.0436(6) Uani 1 1 d . . . . .
H5 H 0.2531 0.2260 0.4686 0.052 Uiso 1 1 calc R U . . .
N1 N 0.38841(17) 0.07198(15) 0.40378(14) 0.0380(6) Uani 1 1 d . . . . .
N2 N 0.29881(17) -0.00481(16) 0.29649(15) 0.0445(6) Uani 1 1 d . . . . .
H2 H 0.2520 -0.0439 0.2851 0.053 Uiso 1 1 calc R U . . .
N3 N 0.17113(17) 0.13479(16) 0.29910(15) 0.0449(6) Uani 1 1 d . . . . .
N4 N 0.11391(18) 0.12075(16) 0.42989(16) 0.0462(6) Uani 1 1 d . . . . .
N6 N 0.2267(2) -0.02183(17) 0.45069(18) 0.0518(7) Uani 1 1 d . . . . .
C4 C 0.5196(2) -0.0037(2) 0.38454(18) 0.0506(8) Uani 1 1 d . . . . .
H4 H 0.5484 -0.0473 0.3617 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5640(2) 0.0498(3) 0.43054(19) 0.0558(9) Uani 1 1 d . . . . .
H3 H 0.6236 0.0425 0.4397 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3742(2) -0.0485(2) 0.3281(2) 0.0500(8) Uani 1 1 d . . . . .
H6A H 0.4083 -0.0725 0.2874 0.060 Uiso 1 1 calc R U . . .
H6B H 0.3538 -0.0924 0.3606 0.060 Uiso 1 1 calc R U . . .
C2 C 0.5204(2) 0.1139(2) 0.46289(19) 0.0518(8) Uani 1 1 d . . . . .
H2A H 0.5501 0.1505 0.4939 0.062 Uiso 1 1 calc R U . . .
C10 C 0.0914(2) 0.0825(2) 0.2986(2) 0.0585(9) Uani 1 1 d . . . . .
H10A H 0.1041 0.0311 0.2737 0.070 Uiso 1 1 calc R U . . .
H10B H 0.0448 0.1095 0.2708 0.070 Uiso 1 1 calc R U . . .
C5 C 0.4308(2) 0.00887(18) 0.37299(17) 0.0404(7) Uani 1 1 d . . . . .
C1 C 0.4317(2) 0.12369(18) 0.44895(17) 0.0420(7) Uani 1 1 d . . . . .
C12 C 0.1440(3) 0.2164(2) 0.3284(2) 0.0573(9) Uani 1 1 d . . . . .
H12A H 0.1046 0.2424 0.2927 0.069 Uiso 1 1 calc R U . . .
H12B H 0.1951 0.2510 0.3347 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3245(2) 0.0373(3) 0.22668(19) 0.0586(9) Uani 1 1 d . . . . .
H7A H 0.3553 -0.0006 0.1939 0.070 Uiso 1 1 calc R U . . .
H7B H 0.3644 0.0815 0.2390 0.070 Uiso 1 1 calc R U . . .
C11 C 0.0622(2) 0.0668(2) 0.3804(2) 0.0570(9) Uani 1 1 d . . . . .
H11A H 0.0001 0.0784 0.3859 0.068 Uiso 1 1 calc R U . . .
H11B H 0.0722 0.0101 0.3938 0.068 Uiso 1 1 calc R U . . .
C13 C 0.0982(2) 0.2050(2) 0.4041(2) 0.0575(9) Uani 1 1 d . . . . .
H13A H 0.1211 0.2435 0.4408 0.069 Uiso 1 1 calc R U . . .
H13B H 0.0357 0.2147 0.3985 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2389(2) -0.08649(19) 0.4721(2) 0.0496(9) Uani 1 1 d . . . . .
C14 C 0.0928(3) 0.1086(2) 0.5106(2) 0.0609(9) Uani 1 1 d . . . . .
H14A H 0.0982 0.0510 0.5226 0.073 Uiso 1 1 calc R U . . .
H14B H 0.0323 0.1243 0.5193 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3788(2) 0.1920(2) 0.4819(2) 0.0521(8) Uani 1 1 d . . . . .
H17A H 0.3973 0.2013 0.5337 0.063 Uiso 1 1 calc R U . . .
H17B H 0.3903 0.2416 0.4534 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1518(3) 0.1573(2) 0.5637(2) 0.0630(10) Uani 1 1 d . . . . .
H15A H 0.1394 0.2148 0.5564 0.076 Uiso 1 1 calc R U . . .
H15B H 0.1360 0.1437 0.6154 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2062(3) 0.1458(3) 0.2216(2) 0.0613(10) Uani 1 1 d . . . . .
H9A H 0.2505 0.1883 0.2231 0.074 Uiso 1 1 calc R U . . .
H9B H 0.1590 0.1651 0.1894 0.074 Uiso 1 1 calc R U . . .
O5 O 0.2546(3) -0.15350(17) 0.4970(2) 0.0925(13) Uani 1 1 d . . . . .
C16 C 0.2499(2) 0.1445(2) 0.5546(2) 0.0546(9) Uani 1 1 d . . . . .
H16A H 0.2802 0.1725 0.5953 0.065 Uiso 1 1 calc R U . . .
H16B H 0.2629 0.0867 0.5589 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2459(2) 0.0712(3) 0.1854(2) 0.0634(11) Uani 1 1 d . . . . .
H8A H 0.2632 0.0848 0.1340 0.076 Uiso 1 1 calc R U . . .
H8B H 0.2014 0.0290 0.1823 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.90487(6) 0.18481(6) 0.72983(5) 0.0584(3) Uani 1 1 d . . . . .
O3 O 0.9303(4) 0.2098(5) 0.8021(3) 0.177(3) Uani 1 1 d . . . . .
O4 O 0.9708(4) 0.1400(4) 0.6964(3) 0.164(2) Uani 1 1 d . . . . .
O1 O 0.8835(5) 0.2526(4) 0.6919(4) 0.219(4) Uani 1 1 d . . . . .
O2 O 0.8313(4) 0.1389(4) 0.7444(4) 0.186(3) 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 N5 2.213(3) . ?
Co1 N1 2.107(3) . ?
Co1 N2 2.346(3) . ?
Co1 N3 2.209(3) . ?
Co1 N4 2.281(3) . ?
Co1 N6 2.059(3) . ?
N5 H5 0.9800 . ?
N5 C17 1.476(5) . ?
N5 C16 1.489(5) . ?
N1 C5 1.335(4) . ?
N1 C1 1.337(4) . ?
N2 H2 0.9800 . ?
N2 C6 1.465(4) . ?
N2 C7 1.466(4) . ?
N3 C10 1.487(4) . ?
N3 C12 1.492(4) . ?
N3 C9 1.481(5) . ?
N4 C11 1.472(4) . ?
N4 C13 1.474(4) . ?
N4 C14 1.475(5) . ?
N6 C18 1.140(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(5) . ?
C4 C5 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.367(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.502(4) . ?
C2 H2A 0.9300 . ?
C2 C1 1.384(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.534(5) . ?
C1 C17 1.497(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.519(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.509(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C18 O5 1.206(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.519(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.505(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
Cl1 O3 1.396(4) . ?
Cl1 O4 1.377(4) . ?
Cl1 O1 1.337(5) . ?
Cl1 O2 1.374(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
N5 Co1 N2 149.14(10) . . ?
N5 Co1 N4 79.74(10) . . ?
N1 Co1 N5 76.99(10) . . ?
N1 Co1 N2 72.91(9) . . ?
N1 Co1 N3 131.19(10) . . ?
N1 Co1 N4 155.14(10) . . ?
N3 Co1 N5 113.49(10) . . ?
N3 Co1 N2 82.45(10) . . ?
N3 Co1 N4 67.04(10) . . ?
N4 Co1 N2 131.01(10) . . ?
N6 Co1 N5 104.57(11) . . ?
N6 Co1 N1 92.94(11) . . ?
N6 Co1 N2 83.82(11) . . ?
N6 Co1 N3 125.97(12) . . ?
N6 Co1 N4 84.50(11) . . ?
Co1 N5 H5 108.1 . . ?
C17 N5 Co1 110.8(2) . . ?
C17 N5 H5 108.1 . . ?
C17 N5 C16 113.1(3) . . ?
C16 N5 Co1 108.5(2) . . ?
C16 N5 H5 108.1 . . ?
C5 N1 Co1 121.0(2) . . ?
C5 N1 C1 119.6(3) . . ?
C1 N1 Co1 119.1(2) . . ?
Co1 N2 H2 109.3 . . ?
C6 N2 Co1 105.74(18) . . ?
C6 N2 H2 109.3 . . ?
C6 N2 C7 109.9(3) . . ?
C7 N2 Co1 113.2(2) . . ?
C7 N2 H2 109.3 . . ?
C10 N3 Co1 104.1(2) . . ?
C10 N3 C12 106.9(3) . . ?
C12 N3 Co1 103.3(2) . . ?
C9 N3 Co1 122.2(2) . . ?
C9 N3 C10 111.1(3) . . ?
C9 N3 C12 108.2(3) . . ?
C11 N4 Co1 99.3(2) . . ?
C11 N4 C13 106.9(3) . . ?
C11 N4 C14 112.1(3) . . ?
C13 N4 Co1 107.7(2) . . ?
C13 N4 C14 113.0(3) . . ?
C14 N4 Co1 116.6(2) . . ?
C18 N6 Co1 157.1(3) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
N2 C6 C5 110.2(3) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C3 C2 H2A 120.3 . . ?
C3 C2 C1 119.3(3) . . ?
C1 C2 H2A 120.3 . . ?
N3 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
N3 C10 C11 109.1(3) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 123.1(3) . . ?
N1 C1 C2 121.0(3) . . ?
N1 C1 C17 116.1(3) . . ?
C2 C1 C17 122.9(3) . . ?
N3 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
N3 C12 C13 108.9(3) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.6(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N4 C11 C10 107.7(3) . . ?
N4 C11 H11A 110.2 . . ?
N4 C11 H11B 110.2 . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N4 C13 C12 108.2(3) . . ?
N4 C13 H13A 110.1 . . ?
N4 C13 H13B 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N6 C18 O5 177.0(4) . . ?
N4 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
N4 C14 C15 113.2(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N5 C17 C1 112.4(2) . . ?
N5 C17 H17A 109.1 . . ?
N5 C17 H17B 109.1 . . ?
C1 C17 H17A 109.1 . . ?
C1 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C14 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 C14 116.4(3) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
N3 C9 H9A 108.3 . . ?
N3 C9 H9B 108.3 . . ?
N3 C9 C8 116.0(3) . . ?
H9A C9 H9B 107.4 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
N5 C16 C15 112.8(3) . . ?
N5 C16 H16A 109.0 . . ?
N5 C16 H16B 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 C7 114.4(3) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O4 Cl1 O3 110.2(4) . . ?
O1 Cl1 O3 106.4(5) . . ?
O1 Cl1 O4 114.0(4) . . ?
O1 Cl1 O2 110.4(5) . . ?
O2 Cl1 O3 102.5(4) . . ?
O2 Cl1 O4 112.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N5 C17 C1 -23.5(3) . . . . ?
Co1 N5 C16 C15 -78.4(3) . . . . ?
Co1 N1 C5 C4 -175.2(2) . . . . ?
Co1 N1 C5 C6 2.3(4) . . . . ?
Co1 N1 C1 C2 175.0(2) . . . . ?
Co1 N1 C1 C17 -5.8(4) . . . . ?
Co1 N2 C6 C5 -40.5(3) . . . . ?
Co1 N2 C7 C8 -71.5(3) . . . . ?
Co1 N3 C10 C11 41.9(3) . . . . ?
Co1 N3 C12 C13 -55.7(3) . . . . ?
Co1 N3 C9 C8 54.3(4) . . . . ?
Co1 N4 C11 C10 -54.3(3) . . . . ?
Co1 N4 C13 C12 34.8(3) . . . . ?
Co1 N4 C14 C15 60.6(4) . . . . ?
N1 C1 C17 N5 20.0(4) . . . . ?
N2 C6 C5 N1 28.4(4) . . . . ?
N2 C6 C5 C4 -154.1(3) . . . . ?
N2 C7 C8 C9 73.9(4) . . . . ?
N3 C10 C11 N4 9.9(4) . . . . ?
N3 C12 C13 N4 12.5(4) . . . . ?
N3 C9 C8 C7 -61.8(5) . . . . ?
N4 C14 C15 C16 -54.9(5) . . . . ?
C4 C3 C2 C1 0.3(5) . . . . ?
C3 C4 C5 N1 1.5(5) . . . . ?
C3 C4 C5 C6 -175.8(3) . . . . ?
C3 C2 C1 N1 -0.7(5) . . . . ?
C3 C2 C1 C17 -179.9(3) . . . . ?
C6 N2 C7 C8 170.4(3) . . . . ?
C2 C1 C17 N5 -160.8(3) . . . . ?
C10 N3 C12 C13 53.8(4) . . . . ?
C10 N3 C9 C8 -69.1(4) . . . . ?
C5 N1 C1 C2 1.5(4) . . . . ?
C5 N1 C1 C17 -179.2(3) . . . . ?
C5 C4 C3 C2 -0.6(5) . . . . ?
C1 N1 C5 C4 -1.9(5) . . . . ?
C1 N1 C5 C6 175.6(3) . . . . ?
C12 N3 C10 C11 -67.0(4) . . . . ?
C12 N3 C9 C8 173.8(3) . . . . ?
C7 N2 C6 C5 82.0(3) . . . . ?
C11 N4 C13 C12 -71.2(4) . . . . ?
C11 N4 C14 C15 174.1(3) . . . . ?
C13 N4 C11 C10 57.5(4) . . . . ?
C13 N4 C14 C15 -65.0(4) . . . . ?
C14 N4 C11 C10 -178.2(3) . . . . ?
C14 N4 C13 C12 165.1(3) . . . . ?
C14 C15 C16 N5 66.4(4) . . . . ?
C17 N5 C16 C15 158.2(3) . . . . ?
C9 N3 C10 C11 175.2(3) . . . . ?
C9 N3 C12 C13 173.5(3) . . . . ?
C16 N5 C17 C1 98.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_co_01b_cl
_database_code_depnum_ccdc_archive 'CCDC 2279918'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H29 Cl Co N5, Cl, 3(H2 O)'
_chemical_formula_sum            'C17 H35 Cl2 Co N5 O3'
_chemical_formula_weight         487.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co  Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.51040(10)
_cell_length_b                   10.46290(10)
_cell_length_c                   12.91000(10)
_cell_angle_alpha                79.8000(10)
_cell_angle_beta                 81.4420(10)
_cell_angle_gamma                88.9580(10)
_cell_volume                     1118.75(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15855
_cell_measurement_temperature    276(2)
_cell_measurement_theta_max      71.2180
_cell_measurement_theta_min      3.4990
_shelx_estimated_absorpt_T_max   0.444
_shelx_estimated_absorpt_T_min   0.239
_exptl_absorpt_coefficient_mu    8.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.115
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26262
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.740
_diffrn_reflns_theta_min         3.517
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      276(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -63.00   0.50    0.25    --  -42.75 -71.00  35.00   88
  2  ω     66.00  97.00   0.50    0.25    --   44.00  71.00 166.00   62
  3  ω    -14.00  23.00   0.50    0.25    --   44.00 -71.00  35.00   74
  4  ω    -85.00 -60.00   0.50    0.60    --  -99.89  71.00 166.00   50
  5  ω   -158.00 -77.00   0.50    0.60    --  -99.89 -71.00  35.00  162
  6  ω     79.00 116.00   0.50    0.60    --  101.14  71.00 166.00   74
  7  ω    142.00 167.00   0.50    0.60    --  101.14  71.00 166.00   50
  8  ω     35.00  89.00   0.50    0.60    --  101.14 -71.00  35.00  108
  9  ω    -51.00  -3.00   0.50    0.25    --  -10.00 113.00 146.50   96
 10  ω    -24.00   1.00   0.50    0.25    --   14.00 107.00-125.39   50
 11  ω    -79.00 -19.00   0.50    0.25    --  -26.00 133.00 -21.87  120
 12  ω     -3.00  22.00   0.50    0.25    --   26.00 100.00   3.61   50
 13  ω      3.00  28.00   0.50    0.25    --   34.00  94.00 153.40   50
 14  ω      2.00  27.00   0.50    0.25    --   34.00  97.00-177.80   50
 15  ω      1.00  26.00   0.50    0.25    --   34.00  98.00 102.97   50
 16  ω      2.00  27.00   0.50    0.25    --   34.00  95.00 -66.97   50
 17  ω      2.00  27.00   0.50    0.25    --   34.00  97.00  29.64   50
 18  ω      8.00  37.00   0.50    0.25    --   38.00  92.00 -57.46   58
 19  ω    -41.00 -15.00   0.50    0.25    --  -42.00 -84.00 -43.20   52
 20  ω    -40.00 -14.00   0.50    0.25    --  -42.00 -88.00 -66.95   52
 21  ω     13.00  38.00   0.50    0.25    --   42.00  87.00  90.95   50
 22  ω    -40.00 -15.00   0.50    0.25    --  -42.00 -88.00-136.76   50
 23  ω     14.00  39.00   0.50    0.25    --   42.00  86.00-174.03   50
 24  ω     13.00  38.00   0.50    0.25    --   42.00  89.00 -49.71   50
 25  ω    -46.00  -2.00   0.50    0.25    --  -42.75  71.00 166.00   88
 26  ω    -96.00 -52.00   0.50    0.25    --  -42.75 138.00 -60.00   88
 27  ω    -94.00 -46.00   0.50    0.25    --  -42.75 138.00-180.00   96
 28  ω    -39.00 -13.00   0.50    0.25    --  -42.75 -89.00 -82.15   52
 29  ω     16.00  41.00   0.50    0.25    --   46.00  90.00-143.30   50
 30  ω     16.00  41.00   0.50    0.25    --   46.00  92.00  23.98   50
 31  ω     16.00  41.00   0.50    0.25    --   46.00  92.00 114.68   50
 32  ω     16.00  41.00   0.50    0.25    --   46.00  90.00 177.74   50
 33  ω     16.00  41.00   0.50    0.25    --   46.00  90.00-124.05   50
 34  ω     16.00  41.00   0.50    0.25    --   46.00  92.00  71.76   50
 35  ω    -55.00 -27.00   0.50    0.25    --  -50.00 -73.00-126.91   56
 36  ω    -69.00 -29.00   0.50    0.25    --  -54.00 -77.00 141.56   80
 37  ω   -117.00 -91.00   0.50    0.25    --  -54.00 -77.00 141.56   52
 38  ω    -59.00 -33.00   0.50    0.25    --  -54.00 -70.00 -98.60   52
 39  ω    -63.00 -30.00   0.50    0.25    --  -54.00 -74.00 -12.55   66
 40  ω    -70.00 -29.00   0.50    0.25    --  -54.00 -77.00  79.16   82
 41  ω    -64.00 -31.00   0.50    0.25    --  -54.00 -73.00-164.78   66
 42  ω    -57.00 -30.00   0.50    0.25    --  -54.00 -74.00 -49.65   54
 43  ω    -61.00 -35.00   0.50    0.25    --  -58.00 -71.00 -35.80   52
 44  ω    -79.00 -33.00   0.50    0.25    --  -58.00 -75.00 178.45   92
 45  ω    -58.00 -33.00   0.50    0.25    --  -58.00 -76.00  52.07   50
 46  ω    -60.00 -34.00   0.50    0.25    --  -58.00 -73.00  31.36   52
 47  ω    -59.00 -33.00   0.50    0.25    --  -58.00 -75.00 -72.23   52
 48  ω    -63.00 -38.00   0.50    0.25    --  -62.00 -77.00-105.85   50
 49  ω    -82.00 -39.00   0.50    0.25    --  -62.00 -71.00 111.16   86
 50  ω    -78.00 -40.00   0.50    0.25    --  -62.00 -69.00 124.06   76
 51  ω    -64.00 -38.00   0.50    0.25    --  -62.00 -72.00  11.15   52
 52  ω   -130.00 -90.00   0.50    0.25    --  -62.00 -71.00 111.16   80
 53  ω   -101.00 -47.00   0.50    0.25    --  -70.00 -75.00   7.60  108
 54  ω   -134.00 -88.00   0.50    0.25    --  -70.00 -77.00-166.56   92
 55  ω    -80.00 -50.00   0.50    0.25    --  -70.00 -77.00-166.56   60
 56  ω    -95.00 -48.00   0.50    0.25    --  -70.00 -77.00-113.98   94
 57  ω    -79.00 -46.00   0.50    0.25    --  -70.00 -75.00  95.99   66
 58  ω   -130.00-105.00   0.50    0.25    --  -70.00 -75.00  95.99   50
 59  ω   -102.00 -76.00   0.50    0.25    --  -70.00 -67.00-155.06   52
 60  ω    -73.00 -48.00   0.50    0.25    --  -70.00 -67.00-155.06   50
 61  ω    -72.00 -45.00   0.50    0.25    --  -70.00 -76.00 -37.78   54
 62  ω   -121.00 -95.00   0.50    0.25    --  -70.00 -76.00 -37.78   52
 63  ω    -79.00 -49.00   0.50    0.60    --  -74.00 -77.00  31.78   60
 64  ω    -85.00 -49.00   0.50    0.60    --  -74.00 -77.00 166.43   72
 65  ω    -94.00 -49.00   0.50    0.60    --  -74.00 -77.00 -44.03   90
 66  ω    -74.00 -49.00   0.50    0.60    --  -74.00 -77.00  77.59   50
 67  ω    -84.00 -53.00   0.50    0.60    --  -78.00 -76.00 -85.73   62
 68  ω    -83.00 -57.00   0.50    0.60    --  -78.00 -65.00  35.13   52
 69  ω    -79.00 -53.00   0.50    0.60    --  -78.00 -76.00  98.04   52
 70  ω   -140.00 -56.00   0.50    0.60    --  -78.00 -75.00 -64.36  168
 71  ω    -79.00 -54.00   0.50    0.60    --  -78.00 -75.00  -3.77   50
 72  ω    -80.00 -55.00   0.50    0.60    --  -78.00 -72.00 171.47   50
 73  ω    -78.00 -53.00   0.50    0.60    --  -78.00 -75.00  63.95   50
 74  ω   -129.00-103.00   0.50    0.60    --  -82.00 -72.00 -15.38   52
 75  ω    -87.00 -58.00   0.50    0.60    --  -82.00 -76.00 156.58   58
 76  ω    -94.00 -58.00   0.50    0.60    --  -82.00 -73.00 112.81   72
 77  ω   -147.00-120.00   0.50    0.60    --  -82.00 -73.00 112.81   54
 78  ω   -138.00-112.00   0.50    0.60    --  -82.00 -76.00 156.58   52
 79  ω    -96.00 -58.00   0.50    0.60    --  -82.00 -72.00 -15.38   76
 80  ω    -97.00 -57.00   0.50    0.60    --  -82.00 -75.00 -50.67   80
 81  ω    -88.00 -61.00   0.50    0.60    --  -82.00 -72.00-118.56   54
 82  ω   -129.00 -57.00   0.50    0.60    --  -82.00 -75.00 134.01  144
 83  ω    -97.00 -57.00   0.50    0.60    --  -82.00 -77.00-136.97   80
 84  ω   -105.00 -62.00   0.50    0.60    --  -86.00 -74.00  18.00   86
 85  ω    -87.00 -62.00   0.50    0.60    --  -86.00 -73.00 161.80   50
 86  ω    -94.00 -65.00   0.50    0.60    --  -86.00 -75.00 -78.48   58
 87  ω   -153.00-122.00   0.50    0.60    --  -86.00 -75.00 -78.48   62
 88  ω    -89.00 -64.00   0.50    0.60    --  -86.00 -68.00  84.04   50
 89  ω   -142.00-116.00   0.50    0.60    --  -86.00 -68.00  84.04   52
 90  ω   -153.00 -61.00   0.50    0.60    --  -86.00 -77.00-152.81  184
 91  ω   -116.00 -61.00   0.50    0.60    --  -86.00 -77.00  40.80  110
 92  ω   -153.00-127.00   0.50    0.60    --  -86.00 -77.00  40.80   52
 93  ω   -100.00 -69.00   0.50    0.60    --  -90.00 -77.00 -18.72   62
 94  ω   -157.00-105.00   0.50    0.60    --  -90.00 -77.00 -18.72  104
 95  ω    -90.00 -65.00   0.50    0.60    --  -90.00 -77.00  -7.07   50
 96  ω    -98.00 -70.00   0.50    0.60    --  -90.00 -64.00  54.46   56
 97  ω   -126.00 -73.00   0.50    0.60    --  -98.00 -76.00 -90.88  106
 98  ω   -158.00 -79.00   0.50    0.60    --  -99.89 -68.00-120.00  158
 99  ω   -103.00 -78.00   0.50    0.60    --  -99.89 -68.00-180.00   50
100  ω   -166.00 -87.00   0.50    0.60    --  -99.89 -68.00 104.56  158
101  ω   -105.00 -59.00   0.50    0.60    --  -99.89  96.00-150.00   92
102  ω   -119.00 -80.00   0.50    0.60    --  -99.89 -68.00-150.00   78
103  ω   -147.00-121.00   0.50    0.60    --  -99.89 -68.00-150.00   52
104  ω   -166.00 -81.00   0.50    0.60    --  -99.89 -68.00  60.00  170
105  ω    -62.00 -36.00   0.50    0.60    --  -99.89 112.00  11.77   52
106  ω   -109.00 -82.00   0.50    0.60    --  -99.89 112.00  11.77   54
107  ω   -111.00 -85.00   0.50    0.60    --  -99.89-117.00 150.00   52
108  ω   -160.00-105.00   0.50    0.60    --  -99.89-145.00-120.00  110
109  ω   -114.00 -75.00   0.50    0.60    --  -99.89 -77.00 -57.12   78
110  ω   -166.00-135.00   0.50    0.60    --  -99.89 -77.00 -57.12   62
111  ω   -164.00 -75.00   0.50    0.60    --  -99.89 -77.00  90.00  178
112  ω   -157.00 -75.00   0.50    0.60    --  -99.89 -75.00  22.87  164
113  ω   -103.00 -75.00   0.50    0.60    --  -99.89 -77.00   0.00   56
114  ω   -150.00-118.00   0.50    0.60    --  -99.89 -77.00   0.00   64
115  ω   -164.00-101.00   0.50    0.60    --  -99.89 -33.00 -60.00  126
116  ω   -164.00 -76.00   0.50    0.60    --  -99.89 -77.00 150.00  176
117  ω     81.00 110.00   0.50    0.60    --  101.14  68.00 -90.00   58
118  ω    132.00 157.00   0.50    0.60    --  101.14  68.00-180.00   50
119  ω     79.00 105.00   0.50    0.60    --  101.14  68.00-180.00   52
120  ω     77.00 129.00   0.50    0.60    --  101.14  77.00-120.00  104
121  ω     78.00 119.00   0.50    0.60    --  101.14  77.00 -60.00   82
122  ω     75.00 104.00   0.50    0.60    --  101.14-117.00  90.00   58
123  ω     35.00  62.00   0.50    0.60    --  101.14 -68.00 150.00   54
124  ω     65.00 126.00   0.50    0.60    --  101.14-145.00  30.00  122
125  ω    101.00 149.00   0.50    0.60    --  101.14  96.00  90.00   96
126  ω     77.00 122.00   0.50    0.60    --  101.14  77.00 -30.00   90
127  ω     51.00  77.00   0.50    0.60    --  101.14-117.00-120.00   52
128  ω     37.00 109.00   0.50    0.60    --  101.14-117.00 150.00  144
129  ω     37.00  97.00   0.50    0.60    --  101.14 -77.00-180.00  120
130  ω    114.00 164.00   0.50    0.60    --  101.14  68.00 -90.00  100
131  ω     34.00  64.00   0.50    0.60    --  101.14 -59.00-150.00   60
132  ω     44.00  95.00   0.50    0.60    --  101.14-117.00 -60.00  102
133  ω     82.00 141.00   0.50    0.60    --  101.14  68.00 150.00  118
134  ω    139.00 164.00   0.50    0.60    --  101.14  68.00  60.00   50
135  ω     38.00  81.00   0.50    0.60    --  101.14 -68.00 120.00   86
136  ω     81.00 107.00   0.50    0.60    --  101.14  68.00  60.00   52
137  ω     38.00  64.00   0.50    0.60    --  101.14 -59.00  60.00   52
138  ω    126.00 162.00   0.50    0.60    --  101.14  68.00-150.00   72
139  ω     37.00  65.00   0.50    0.60    --  101.14 -59.00 -60.00   56
140  ω     76.00 169.00   0.50    0.60    --  101.14  77.00 120.00  186
141  ω     52.00  82.00   0.50    0.60    --  101.14-117.00  60.00   60
142  ω     83.00 109.00   0.50    0.60    --  101.14  68.00-150.00   52
143  ω     85.00 110.00   0.50    0.60    --  101.14-117.00-120.00   50
144  ω     37.00  71.00   0.50    0.60    --  101.14 -68.00 -90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1269002000
_diffrn_orient_matrix_UB_12      0.1042700000
_diffrn_orient_matrix_UB_13      -0.0216032000
_diffrn_orient_matrix_UB_21      0.0341784000
_diffrn_orient_matrix_UB_22      0.0584939000
_diffrn_orient_matrix_UB_23      0.0958816000
_diffrn_orient_matrix_UB_31      0.1274428000
_diffrn_orient_matrix_UB_32      0.0899420000
_diffrn_orient_matrix_UB_33      -0.0732808000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4141
_reflns_number_total             4329
_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       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0058(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0288
_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)+(0.0356P)²+0.3997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0728
_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 O(H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.85 with sigma of 0.02
 H1A-H1B
 1.34 with sigma of 0.04
3.a Free rotating group:
 O3(H3A,H3B), O2(H2B,H2C)
3.b Ternary CH refined with riding coordinates:
 N5(H5), N2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C16(H16A,H16B), C6(H6A,H6B), C14(H14A,H14B), C13(H13A,H13B),
 C12(H12A,H12B), C15(H15A,H15B), C11(H11A,H11B), C7(H7A,H7B), C10(H10A,H10B),
 C9(H9A,H9B), C8(H8A,H8B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60692(3) 0.17796(2) 0.27011(2) 0.02793(10) Uani 1 1 d . . . . .
Cl1 Cl 0.36608(5) 0.15454(4) 0.41023(3) 0.03973(12) Uani 1 1 d . . . . .
Cl2 Cl 1.04433(8) 0.69261(7) 0.10015(5) 0.0731(2) Uani 1 1 d . . . . .
N5 N 0.56101(18) 0.34641(14) 0.14840(11) 0.0322(3) Uani 1 1 d . . . . .
H5 H 0.6581 0.3993 0.1263 0.039 Uiso 1 1 calc R U . . .
O1 O 0.79981(18) 0.53325(17) 0.01365(14) 0.0566(4) Uani 1 1 d D . . . .
H1A H 0.866(3) 0.580(3) 0.033(2) 0.085 Uiso 1 1 d D U . . .
H1B H 0.849(3) 0.482(3) -0.022(2) 0.085 Uiso 1 1 d D U . . .
N1 N 0.48189(17) 0.09396(14) 0.17008(11) 0.0302(3) Uani 1 1 d . . . . .
N3 N 0.85857(18) 0.16710(16) 0.29341(12) 0.0400(4) Uani 1 1 d . . . . .
N2 N 0.6163(2) -0.04495(15) 0.32571(12) 0.0379(3) Uani 1 1 d . . . . .
H2 H 0.6158 -0.0620 0.4029 0.045 Uiso 1 1 calc R U . . .
N4 N 0.68243(19) 0.34409(15) 0.34227(11) 0.0368(3) Uani 1 1 d . . . . .
O3 O -0.1105(2) 0.3813(2) 0.65386(17) 0.0719(5) Uani 1 1 d G . . . .
H3A H -0.0205 0.3716 0.6177 0.108 Uiso 1 1 d G U . . .
H3B H -0.0920 0.3725 0.7177 0.108 Uiso 1 1 d G U . . .
O2 O 0.1456(3) 0.38239(19) 0.48883(18) 0.0799(6) Uani 1 1 d G . . . .
H2B H 0.2009 0.3219 0.4660 0.120 Uiso 1 1 d G U . . .
H2C H 0.1411 0.4396 0.4337 0.120 Uiso 1 1 d G U . . .
C5 C 0.4231(2) -0.02701(17) 0.20119(14) 0.0336(4) Uani 1 1 d . . . . .
C1 C 0.4377(2) 0.17006(17) 0.08452(13) 0.0312(4) Uani 1 1 d . . . . .
C17 C 0.5165(2) 0.30052(17) 0.05438(14) 0.0360(4) Uani 1 1 d . . . . .
H17A H 0.6111 0.2958 0.0030 0.043 Uiso 1 1 calc R U . . .
H17B H 0.4449 0.3624 0.0210 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3296(2) 0.1267(2) 0.02762(15) 0.0399(4) Uani 1 1 d . . . . .
H2A H 0.2961 0.1813 -0.0298 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4338(2) 0.42537(18) 0.19892(15) 0.0392(4) Uani 1 1 d . . . . .
H16A H 0.3536 0.3677 0.2440 0.047 Uiso 1 1 calc R U . . .
H16B H 0.3833 0.4786 0.1439 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3201(2) -0.07727(19) 0.14496(16) 0.0410(4) Uani 1 1 d . . . . .
H4 H 0.2835 -0.1625 0.1656 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4684(3) -0.09739(18) 0.30378(15) 0.0425(4) Uani 1 1 d . . . . .
H6A H 0.3837 -0.0896 0.3615 0.051 Uiso 1 1 calc R U . . .
H6B H 0.4817 -0.1889 0.3003 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5644(3) 0.4446(2) 0.36402(17) 0.0472(5) Uani 1 1 d . . . . .
H14A H 0.6132 0.5090 0.3951 0.057 Uiso 1 1 calc R U . . .
H14B H 0.4768 0.4049 0.4158 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2728(2) 0.0009(2) 0.05806(16) 0.0451(5) Uani 1 1 d . . . . .
H3 H 0.2026 -0.0310 0.0198 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8298(2) 0.4022(2) 0.27713(16) 0.0457(5) Uani 1 1 d . . . . .
H13A H 0.8904 0.4437 0.3201 0.055 Uiso 1 1 calc R U . . .
H13B H 0.8044 0.4672 0.2186 0.055 Uiso 1 1 calc R U . . .
C12 C 0.9256(2) 0.2937(2) 0.23471(17) 0.0497(5) Uani 1 1 d . . . . .
H12A H 0.9211 0.3002 0.1593 0.060 Uiso 1 1 calc R U . . .
H12B H 1.0358 0.3009 0.2441 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4996(3) 0.51238(19) 0.26512(18) 0.0477(5) Uani 1 1 d . . . . .
H15A H 0.4160 0.5705 0.2869 0.057 Uiso 1 1 calc R U . . .
H15B H 0.5841 0.5655 0.2199 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7300(3) 0.2700(2) 0.44069(15) 0.0480(5) Uani 1 1 d . . . . .
H11A H 0.6381 0.2272 0.4863 0.058 Uiso 1 1 calc R U . . .
H11B H 0.7764 0.3278 0.4791 0.058 Uiso 1 1 calc R U . . .
C7 C 0.7556(3) -0.1105(2) 0.27583(18) 0.0539(5) Uani 1 1 d . . . . .
H7A H 0.7617 -0.0892 0.1991 0.065 Uiso 1 1 calc R U . . .
H7B H 0.7406 -0.2038 0.2964 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8520(3) 0.1690(2) 0.40907(16) 0.0502(5) Uani 1 1 d . . . . .
H10A H 0.9558 0.1910 0.4236 0.060 Uiso 1 1 calc R U . . .
H10B H 0.8216 0.0838 0.4501 0.060 Uiso 1 1 calc R U . . .
C9 C 0.9648(3) 0.0636(2) 0.2596(2) 0.0570(6) Uani 1 1 d . . . . .
H9A H 1.0687 0.0759 0.2789 0.068 Uiso 1 1 calc R U . . .
H9B H 0.9773 0.0739 0.1826 0.068 Uiso 1 1 calc R U . . .
C8 C 0.9096(3) -0.0736(2) 0.3062(2) 0.0593(6) Uani 1 1 d . . . . .
H8A H 0.9911 -0.1329 0.2834 0.071 Uiso 1 1 calc R U . . .
H8B H 0.8983 -0.0845 0.3831 0.071 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 Cl1 2.5082(5) . ?
Co1 N5 2.2146(14) . ?
Co1 N1 2.1017(14) . ?
Co1 N3 2.2047(16) . ?
Co1 N2 2.3192(15) . ?
Co1 N4 2.2571(15) . ?
N5 H5 0.9800 . ?
N5 C17 1.482(2) . ?
N5 C16 1.493(2) . ?
O1 H1A 0.846(17) . ?
O1 H1B 0.837(17) . ?
N1 C5 1.340(2) . ?
N1 C1 1.340(2) . ?
N3 C12 1.482(3) . ?
N3 C10 1.489(2) . ?
N3 C9 1.482(3) . ?
N2 H2 0.9800 . ?
N2 C6 1.467(3) . ?
N2 C7 1.480(3) . ?
N4 C14 1.475(3) . ?
N4 C13 1.477(2) . ?
N4 C11 1.474(2) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8502 . ?
O2 H2B 0.8502 . ?
O2 H2C 0.8500 . ?
C5 C4 1.383(3) . ?
C5 C6 1.497(3) . ?
C1 C17 1.494(3) . ?
C1 C2 1.388(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C2 H2A 0.9300 . ?
C2 C3 1.381(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.520(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(3) . ?
C3 H3 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.519(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.533(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.498(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.509(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 Cl1 106.00(4) . . ?
N5 Co1 N2 149.78(5) . . ?
N5 Co1 N4 78.93(5) . . ?
N1 Co1 Cl1 90.22(4) . . ?
N1 Co1 N5 77.17(5) . . ?
N1 Co1 N3 131.65(6) . . ?
N1 Co1 N2 73.62(6) . . ?
N1 Co1 N4 154.23(6) . . ?
N3 Co1 Cl1 127.78(4) . . ?
N3 Co1 N5 112.05(6) . . ?
N3 Co1 N2 82.64(6) . . ?
N3 Co1 N4 67.24(6) . . ?
N2 Co1 Cl1 81.93(4) . . ?
N4 Co1 Cl1 87.17(4) . . ?
N4 Co1 N2 131.12(6) . . ?
Co1 N5 H5 108.9 . . ?
C17 N5 Co1 109.84(10) . . ?
C17 N5 H5 108.9 . . ?
C17 N5 C16 112.54(14) . . ?
C16 N5 Co1 107.66(11) . . ?
C16 N5 H5 108.9 . . ?
H1A O1 H1B 109(3) . . ?
C5 N1 Co1 120.22(12) . . ?
C1 N1 Co1 118.74(11) . . ?
C1 N1 C5 119.97(15) . . ?
C12 N3 Co1 103.50(12) . . ?
C12 N3 C10 107.34(16) . . ?
C10 N3 Co1 103.62(12) . . ?
C9 N3 Co1 122.12(14) . . ?
C9 N3 C12 107.86(16) . . ?
C9 N3 C10 111.39(16) . . ?
Co1 N2 H2 108.2 . . ?
C6 N2 Co1 105.99(11) . . ?
C6 N2 H2 108.2 . . ?
C6 N2 C7 110.56(16) . . ?
C7 N2 Co1 115.53(13) . . ?
C7 N2 H2 108.2 . . ?
C14 N4 Co1 118.20(12) . . ?
C14 N4 C13 111.28(16) . . ?
C13 N4 Co1 108.57(11) . . ?
C11 N4 Co1 99.35(11) . . ?
C11 N4 C14 112.11(15) . . ?
C11 N4 C13 106.18(15) . . ?
H3A O3 H3B 104.5 . . ?
H2B O2 H2C 104.5 . . ?
N1 C5 C4 121.35(17) . . ?
N1 C5 C6 114.87(15) . . ?
C4 C5 C6 123.64(17) . . ?
N1 C1 C17 115.26(14) . . ?
N1 C1 C2 121.20(17) . . ?
C2 C1 C17 123.51(16) . . ?
N5 C17 C1 111.51(14) . . ?
N5 C17 H17A 109.3 . . ?
N5 C17 H17B 109.3 . . ?
C1 C17 H17A 109.3 . . ?
C1 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.64(18) . . ?
C3 C2 H2A 120.7 . . ?
N5 C16 H16A 109.3 . . ?
N5 C16 H16B 109.3 . . ?
N5 C16 C15 111.72(16) . . ?
H16A C16 H16B 107.9 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.89(18) . . ?
C3 C4 H4 120.6 . . ?
N2 C6 C5 111.34(15) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
N4 C14 C15 113.17(16) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.87(17) . . ?
C4 C3 H3 120.1 . . ?
N4 C13 H13A 110.2 . . ?
N4 C13 H13B 110.2 . . ?
N4 C13 C12 107.67(16) . . ?
H13A C13 H13B 108.5 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
N3 C12 C13 108.94(16) . . ?
N3 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C16 C15 C14 116.53(16) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C14 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
N4 C11 H11A 110.2 . . ?
N4 C11 H11B 110.2 . . ?
N4 C11 C10 107.75(16) . . ?
H11A C11 H11B 108.5 . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
N2 C7 C8 113.38(18) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N3 C10 C11 108.73(16) . . ?
N3 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N3 C9 H9A 108.4 . . ?
N3 C9 H9B 108.4 . . ?
N3 C9 C8 115.41(19) . . ?
H9A C9 H9B 107.5 . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C7 C8 C9 114.61(19) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?

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 N5 C17 C1 28.56(18) . . . . ?
Co1 N5 C16 C15 80.51(16) . . . . ?
Co1 N1 C5 C4 169.89(13) . . . . ?
Co1 N1 C5 C6 -6.0(2) . . . . ?
Co1 N1 C1 C17 14.49(19) . . . . ?
Co1 N1 C1 C2 -167.33(13) . . . . ?
Co1 N3 C12 C13 55.82(17) . . . . ?
Co1 N3 C10 C11 -42.27(18) . . . . ?
Co1 N3 C9 C8 -56.8(2) . . . . ?
Co1 N2 C6 C5 38.11(17) . . . . ?
Co1 N2 C7 C8 66.8(2) . . . . ?
Co1 N4 C14 C15 -59.0(2) . . . . ?
Co1 N4 C13 C12 -33.78(18) . . . . ?
Co1 N4 C11 C10 54.31(16) . . . . ?
N5 C16 C15 C14 -66.6(2) . . . . ?
N1 C5 C4 C3 -2.7(3) . . . . ?
N1 C5 C6 N2 -24.2(2) . . . . ?
N1 C1 C17 N5 -29.0(2) . . . . ?
N1 C1 C2 C3 -2.7(3) . . . . ?
N3 C9 C8 C7 62.7(3) . . . . ?
N2 C7 C8 C9 -70.4(3) . . . . ?
N4 C14 C15 C16 52.5(3) . . . . ?
N4 C13 C12 N3 -13.6(2) . . . . ?
N4 C11 C10 N3 -9.2(2) . . . . ?
C5 N1 C1 C17 -177.28(15) . . . . ?
C5 N1 C1 C2 0.9(2) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
C1 N1 C5 C4 1.8(3) . . . . ?
C1 N1 C5 C6 -174.07(15) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C17 N5 C16 C15 -158.30(16) . . . . ?
C17 C1 C2 C3 175.31(17) . . . . ?
C2 C1 C17 N5 152.88(16) . . . . ?
C16 N5 C17 C1 -91.37(18) . . . . ?
C4 C5 C6 N2 160.02(17) . . . . ?
C6 N2 C7 C8 -172.84(18) . . . . ?
C6 C5 C4 C3 172.86(18) . . . . ?
C14 N4 C13 C12 -165.52(16) . . . . ?
C14 N4 C11 C10 -179.97(16) . . . . ?
C13 N4 C14 C15 67.7(2) . . . . ?
C13 N4 C11 C10 -58.3(2) . . . . ?
C12 N3 C10 C11 66.8(2) . . . . ?
C12 N3 C9 C8 -176.2(2) . . . . ?
C11 N4 C14 C15 -173.60(17) . . . . ?
C11 N4 C13 C12 72.24(19) . . . . ?
C7 N2 C6 C5 -87.79(19) . . . . ?
C10 N3 C12 C13 -53.4(2) . . . . ?
C10 N3 C9 C8 66.2(3) . . . . ?
C9 N3 C12 C13 -173.50(17) . . . . ?
C9 N3 C10 C11 -175.30(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.886
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_co_02_br
_database_code_depnum_ccdc_archive 'CCDC 2279920'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C17 H29 Br Co N5), C H4 O, 2(Br)'
_chemical_formula_sum            'C35 H62 Br4 Co2 N10 O'
_chemical_formula_weight         1076.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   28.5309(4)
_cell_length_b                   10.45941(15)
_cell_length_c                   14.18701(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.7236(12)
_cell_angle_gamma                90
_cell_volume                     4233.30(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9700
_cell_measurement_theta_min      3.1120
_shelx_estimated_absorpt_T_max   0.547
_shelx_estimated_absorpt_T_min   0.122
_exptl_absorpt_coefficient_mu    10.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.063
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24220
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.326
_diffrn_reflns_theta_min         3.098
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  32.00   0.50    1.08    --  -40.95  21.00 -30.00  116
  2  ω    -27.00  32.00   0.50    1.08    --  -40.95  21.00 -90.00  118
  3  ω    -24.00  35.00   0.50    1.08    --  -40.95  11.00  60.00  118
  4  ω     24.00  82.00   0.50    1.08    --   42.82-104.00 150.00  116
  5  ω     42.00  68.00   0.50    4.31    --   97.62 -59.00  30.00   52
  6  ω     49.00  82.00   0.50    4.31    --   97.62 -68.00  90.00   66
  7  ω     31.00 111.00   0.50    4.31    --   97.62-121.00  28.00  160
  8  ω     57.00  82.00   0.50    1.08    --   42.82-153.00-130.00   50
  9  ω    107.00 132.00   0.50    4.31    --   97.62-153.00-130.00   50
 10  ω     78.00 110.00   0.50    4.31    --   97.62-117.00-120.00   64
 11  ω     75.00 100.00   0.50    4.31    --   97.62-153.00-130.00   50
 12  ω     31.00  56.00   0.50    4.31    --   97.62-117.00-120.00   50
 13  ω     30.00  57.00   0.50    4.31    --   97.62 -50.00-150.00   54
 14  ω     30.00  56.00   0.50    4.31    --   97.62 -50.00-120.00   52
 15  ω     79.00 161.00   0.50    4.31    --   97.62  25.00-150.00  164
 16  ω    137.00 163.00   0.50    4.31    --   97.62  33.00 -90.00   52
 17  ω     90.00 132.00   0.50    4.31    --   97.62  33.00 -90.00   84
 18  ω     79.00 104.00   0.50    1.08    --   42.82 138.00-180.00   50
 19  ω     61.00  90.00   0.50    1.08    --   42.82 153.00 -88.00   58
 20  ω     54.00 112.00   0.50    4.31    --   97.62 153.00 -88.00  116
 21  ω     23.00  82.00   0.50    1.08    --   42.82  54.00  90.00  118
 22  ω    102.00 128.00   0.50    4.31    --   97.62 121.00 112.00   52
 23  ω     18.00  43.00   0.50    1.08    --   42.82 -43.00  60.00   50
 24  ω     13.00  71.00   0.50    1.08    --   42.82-121.00  28.00  116
 25  ω     36.00 125.00   0.50    4.31    --   97.62-144.00  30.00  178
 26  ω     30.00  55.00   0.50    4.31    --   97.62 -50.00 150.00   50
 27  ω     30.00  55.00   0.50    4.31    --   97.62 -50.00  60.00   50
 28  ω     -3.00  23.00   0.50    1.08    --   42.82 -43.00 -60.00   52
 29  ω    -61.00 -36.00   0.50    1.08    --  -40.95 -77.00-150.00   50
 30  ω   -106.00 -81.00   0.50    1.08    --  -40.95-153.00-130.00   50
 31  ω   -111.00 -86.00   0.50    1.08    --  -40.95 -77.00-150.00   50
 32  ω   -133.00-108.00   0.50    4.31    --  -95.74-153.00-130.00   50
 33  ω   -145.00 -71.00   0.50    4.31    --  -95.74 -68.00 -60.00  148
 34  ω    -57.00 -31.00   0.50    4.31    --  -95.74  50.00-180.00   52
 35  ω    -54.00 -29.00   0.50    4.31    --  -95.74  50.00-120.00   50
 36  ω    -73.00 -28.00   0.50    1.08    --  -40.95 104.00 -60.00   90
 37  ω    -53.00 -28.00   0.50    4.31    --  -95.74  50.00  60.00   50
 38  ω    -57.00 -31.00   0.50    4.31    --  -95.74  50.00  90.00   52
 39  ω    -68.00 -29.00   0.50    4.31    --  -95.74  68.00 120.00   78
 40  ω    -74.00 -49.00   0.50    1.08    --  -40.95 121.00 112.00   50
 41  ω    -93.00 -68.00   0.50    4.31    --  -95.74 121.00 112.00   50
 42  ω   -106.00 -64.00   0.50    4.31    --  -95.74  96.00 -60.00   84
 43  ω   -103.00 -78.00   0.50    4.31    --  -95.74 153.00 -88.00   50
 44  ω   -104.00 -78.00   0.50    4.31    --  -95.74  96.00-180.00   52
 45  ω    -93.00 -68.00   0.50    1.08    --  -40.95 153.00 -88.00   50
 46  ω    -24.00   1.00   0.50    1.08    --   42.82 -21.00 120.00   50
 47  ω    -95.00 -70.00   0.50    1.08    --  -40.95-138.00 120.00   50
 48  ω   -167.00-139.00   0.50    4.31    --  -95.74 -25.00-150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6033
_reflns_number_total             7640
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+26.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1764
_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, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 O1(H1)
2.b Ternary CH refined with riding coordinates:
 N5(H5), N2(H2), N2A(H2Aa), N5A(H5A)
2.c Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C23(H23a,H23b), C14(H14a,H14b), C12(H12a,H12b), C11(H11a,
 H11b), C6(H6a,H6b), C17(H17a,H17b), C16(H16a,H16b), C9(H9a,H9b), C10(H10a,
 H10b), C34(H34a,H34b), C15(H15a,H15b), C8(H8a,H8b), C24(H24a,H24b), C7(H7a,
 H7b), C27(H27a,H27b), C28(H28a,H28b), C26(H26a,H26b), C29(H29a,H29b), C25(H25a,
 H25b), C30(H30a,H30b), C31(H31a,H31b), C33(H33a,H33b), C32(H32a,H32b)
2.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C19(H19), C4(H4), C2(H2a), C3(H3)
2.e Idealised Me refined as rotating group:
 C35(H35a,H35b,H35c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.29001(3) 0.69087(9) 0.57573(6) 0.0501(2) Uani 1 1 d . . . . .
Br2 Br 0.15286(3) 0.18578(9) 0.80999(6) 0.0538(3) Uani 1 1 d . . . . .
Br3 Br 0.59169(4) 0.85192(9) 0.83618(7) 0.0568(3) Uani 1 1 d . . . . .
Br4 Br 0.09337(3) -0.08913(11) 0.35146(7) 0.0634(3) Uani 1 1 d . . . . .
Co1 Co 0.33711(4) 0.67135(11) 0.41471(8) 0.0343(3) Uani 1 1 d . . . . .
Co2 Co 0.12819(4) 0.21981(12) 0.63024(9) 0.0385(3) Uani 1 1 d . . . . .
N4 N 0.2733(2) 0.5718(6) 0.3550(4) 0.0379(14) Uani 1 1 d . . . . .
N1 N 0.3765(2) 0.8360(6) 0.4487(4) 0.0377(14) Uani 1 1 d . . . . .
N5 N 0.3071(2) 0.8243(6) 0.3195(4) 0.0376(14) Uani 1 1 d . . . . .
H5 H 0.3028 0.7894 0.2558 0.045 Uiso 1 1 calc R U . . .
N1A N 0.1989(2) 0.2341(6) 0.5954(4) 0.0412(15) Uani 1 1 d . . . . .
N3 N 0.3548(2) 0.5013(6) 0.3316(4) 0.0432(15) Uani 1 1 d . . . . .
N2 N 0.3965(2) 0.6021(6) 0.5102(4) 0.0404(15) Uani 1 1 d . . . . .
H2 H 0.3850 0.5301 0.5476 0.048 Uiso 1 1 calc R U . . .
N2A N 0.1427(2) 0.0332(6) 0.5565(5) 0.0441(16) Uani 1 1 d . . . . .
H2AA H 0.1168 0.0148 0.5124 0.053 Uiso 1 1 calc R U . . .
N5A N 0.1494(3) 0.4280(6) 0.6616(5) 0.0497(17) Uani 1 1 d . . . . .
H5A H 0.1312 0.4592 0.7151 0.060 Uiso 1 1 calc R U . . .
N3A N 0.0627(2) 0.1125(8) 0.6598(5) 0.055(2) Uani 1 1 d . . . . .
N4A N 0.0656(2) 0.3130(8) 0.5676(5) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.2193(3) 0.1396(8) 0.5479(5) 0.0393(17) Uani 1 1 d . . . . .
C13 C 0.2804(3) 0.5458(8) 0.2530(5) 0.0436(19) Uani 1 1 d . . . . .
H13A H 0.2695 0.6175 0.2154 0.052 Uiso 1 1 calc R U . . .
H13B H 0.2631 0.4702 0.2338 0.052 Uiso 1 1 calc R U . . .
O1 O 0.4889(3) 0.7728(9) 0.7454(7) 0.095(3) Uani 1 1 d . . . . .
H1 H 0.5142 0.8073 0.7677 0.115 Uiso 1 1 d R U . . .
C21 C 0.2671(3) 0.1328(8) 0.5398(6) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.2806 0.0666 0.5059 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4059(3) 0.8337(7) 0.5240(5) 0.0394(17) Uani 1 1 d . . . . .
C23 C 0.1859(3) 0.0451(8) 0.5039(6) 0.047(2) Uani 1 1 d . . . . .
H23A H 0.1785 0.0719 0.4400 0.056 Uiso 1 1 calc R U . . .
H23B H 0.2010 -0.0378 0.5007 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2256(3) 0.3257(8) 0.6362(6) 0.0436(18) Uani 1 1 d . . . . .
C14 C 0.2270(3) 0.6287(8) 0.3707(6) 0.0462(19) Uani 1 1 d . . . . .
H14A H 0.2214 0.6329 0.4380 0.055 Uiso 1 1 calc R U . . .
H14B H 0.2031 0.5738 0.3428 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3324(3) 0.5255(8) 0.2391(5) 0.0440(19) Uani 1 1 d . . . . .
H12A H 0.3374 0.4532 0.1976 0.053 Uiso 1 1 calc R U . . .
H12B H 0.3461 0.6007 0.2105 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2790(3) 0.4464(7) 0.4025(6) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.2551 0.3870 0.3806 0.058 Uiso 1 1 calc R U . . .
H11B H 0.2762 0.4561 0.4702 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2949(3) 0.2243(9) 0.5821(6) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.3274 0.2196 0.5783 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4077(3) 0.7078(8) 0.5744(6) 0.050(2) Uani 1 1 d . . . . .
H6A H 0.4389 0.6953 0.6011 0.060 Uiso 1 1 calc R U . . .
H6B H 0.3856 0.7085 0.6258 0.060 Uiso 1 1 calc R U . . .
C19 C 0.2739(3) 0.3230(8) 0.6303(6) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.2920 0.3868 0.6584 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3387(3) 0.9351(8) 0.3158(6) 0.0453(19) Uani 1 1 d . . . . .
H17A H 0.3202 1.0126 0.3110 0.054 Uiso 1 1 calc R U . . .
H17B H 0.3577 0.9290 0.2597 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2609(3) 0.8553(8) 0.3589(6) 0.0441(19) Uani 1 1 d . . . . .
H16A H 0.2521 0.9409 0.3393 0.053 Uiso 1 1 calc R U . . .
H16B H 0.2635 0.8552 0.4272 0.053 Uiso 1 1 calc R U . . .
C1 C 0.3701(3) 0.9440(7) 0.3999(6) 0.0412(18) Uani 1 1 d . . . . .
C9 C 0.4043(3) 0.4637(9) 0.3155(6) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.4192 0.5297 0.2784 0.065 Uiso 1 1 calc R U . . .
H9B H 0.4045 0.3855 0.2787 0.065 Uiso 1 1 calc R U . . .
C10 C 0.3278(3) 0.3968(8) 0.3780(7) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.3440 0.3693 0.4349 0.066 Uiso 1 1 calc R U . . .
H10B H 0.3250 0.3241 0.3359 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4305(3) 0.9401(9) 0.5508(6) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.4513 0.9368 0.6016 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3936(3) 1.0548(8) 0.4254(7) 0.056(2) Uani 1 1 d . . . . .
H2A H 0.3889 1.1299 0.3914 0.067 Uiso 1 1 calc R U . . .
C34 C 0.1990(3) 0.4240(8) 0.6890(6) 0.054(2) Uani 1 1 d . . . . .
H34A H 0.2015 0.4060 0.7559 0.064 Uiso 1 1 calc R U . . .
H34B H 0.2128 0.5072 0.6780 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2221(3) 0.7627(9) 0.3289(6) 0.049(2) Uani 1 1 d . . . . .
H15A H 0.2219 0.7559 0.2607 0.059 Uiso 1 1 calc R U . . .
H15B H 0.1922 0.7980 0.3474 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4239(4) 1.0532(9) 0.5010(7) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.4399 1.1270 0.5189 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4327(3) 0.4429(10) 0.4035(7) 0.062(3) Uani 1 1 d . . . . .
H8A H 0.4633 0.4103 0.3863 0.074 Uiso 1 1 calc R U . . .
H8B H 0.4175 0.3780 0.4413 0.074 Uiso 1 1 calc R U . . .
C24 C 0.1445(3) -0.0681(8) 0.6298(7) 0.057(2) Uani 1 1 d . . . . .
H24A H 0.1622 -0.0369 0.6838 0.069 Uiso 1 1 calc R U . . .
H24B H 0.1608 -0.1419 0.6050 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4396(3) 0.5622(10) 0.4636(7) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.4636 0.5457 0.5110 0.069 Uiso 1 1 calc R U . . .
H7B H 0.4505 0.6314 0.4239 0.069 Uiso 1 1 calc R U . . .
C27 C 0.0361(3) 0.2110(12) 0.7127(6) 0.066(3) Uani 1 1 d . . . . .
H27A H 0.0516 0.2301 0.7723 0.080 Uiso 1 1 calc R U . . .
H27B H 0.0046 0.1810 0.7254 0.080 Uiso 1 1 calc R U . . .
C28 C 0.0345(4) 0.3306(12) 0.6494(7) 0.072(3) Uani 1 1 d . . . . .
H28A H 0.0026 0.3452 0.6275 0.086 Uiso 1 1 calc R U . . .
H28B H 0.0445 0.4048 0.6854 0.086 Uiso 1 1 calc R U . . .
C26 C 0.0671(4) -0.0104(11) 0.7121(7) 0.073(3) Uani 1 1 d . . . . .
H26A H 0.0360 -0.0454 0.7215 0.088 Uiso 1 1 calc R U . . .
H26B H 0.0809 0.0062 0.7737 0.088 Uiso 1 1 calc R U . . .
C29 C 0.0365(3) 0.0947(12) 0.5694(7) 0.073(3) Uani 1 1 d . . . . .
H29A H 0.0033 0.0855 0.5813 0.087 Uiso 1 1 calc R U . . .
H29B H 0.0473 0.0182 0.5377 0.087 Uiso 1 1 calc R U . . .
C25 C 0.0967(4) -0.1086(10) 0.6615(8) 0.075(3) Uani 1 1 d . . . . .
H25A H 0.1005 -0.1817 0.7030 0.090 Uiso 1 1 calc R U . . .
H25B H 0.0792 -0.1375 0.6065 0.090 Uiso 1 1 calc R U . . .
C30 C 0.0450(3) 0.2093(12) 0.5095(7) 0.073(3) Uani 1 1 d . . . . .
H30A H 0.0662 0.1874 0.4591 0.088 Uiso 1 1 calc R U . . .
H30B H 0.0156 0.2379 0.4814 0.088 Uiso 1 1 calc R U . . .
C35 C 0.4819(4) 0.6568(13) 0.7925(8) 0.080(3) Uani 1 1 d . . . . .
H35A H 0.4535 0.6175 0.7695 0.121 Uiso 1 1 calc R U . . .
H35B H 0.4793 0.6725 0.8589 0.121 Uiso 1 1 calc R U . . .
H35C H 0.5079 0.6009 0.7814 0.121 Uiso 1 1 calc R U . . .
C31 C 0.0688(4) 0.4290(12) 0.5100(7) 0.080(4) Uani 1 1 d . . . . .
H31A H 0.0373 0.4547 0.4916 0.096 Uiso 1 1 calc R U . . .
H31B H 0.0855 0.4082 0.4529 0.096 Uiso 1 1 calc R U . . .
C33 C 0.1431(4) 0.5186(10) 0.5805(8) 0.070(3) Uani 1 1 d . . . . .
H33A H 0.1578 0.5995 0.5963 0.085 Uiso 1 1 calc R U . . .
H33B H 0.1587 0.4841 0.5258 0.085 Uiso 1 1 calc R U . . .
C32 C 0.0928(5) 0.5416(11) 0.5562(8) 0.082(4) Uani 1 1 d . . . . .
H32A H 0.0906 0.6145 0.5142 0.098 Uiso 1 1 calc R U . . .
H32B H 0.0762 0.5632 0.6134 0.098 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
Br1 Co1 2.6729(15) . ?
Br2 Co2 2.6607(15) . ?
Co1 N4 2.254(6) . ?
Co1 N1 2.109(6) . ?
Co1 N5 2.256(6) . ?
Co1 N3 2.197(7) . ?
Co1 N2 2.274(6) . ?
Co2 N1A 2.090(6) . ?
Co2 N2A 2.255(7) . ?
Co2 N5A 2.302(7) . ?
Co2 N3A 2.223(7) . ?
Co2 N4A 2.212(7) . ?
N4 C13 1.489(9) . ?
N4 C14 1.468(10) . ?
N4 C11 1.484(10) . ?
N1 C5 1.348(10) . ?
N1 C1 1.337(10) . ?
N5 H5 0.9800 . ?
N5 C17 1.470(10) . ?
N5 C16 1.474(10) . ?
N1A C22 1.334(10) . ?
N1A C18 1.349(10) . ?
N3 C12 1.473(10) . ?
N3 C9 1.486(11) . ?
N3 C10 1.495(11) . ?
N2 H2 0.9800 . ?
N2 C6 1.466(10) . ?
N2 C7 1.463(11) . ?
N2A H2AA 0.9800 . ?
N2A C23 1.454(10) . ?
N2A C24 1.485(11) . ?
N5A H5A 0.9800 . ?
N5A C34 1.463(11) . ?
N5A C33 1.500(12) . ?
N3A C27 1.489(12) . ?
N3A C26 1.488(14) . ?
N3A C29 1.488(12) . ?
N4A C28 1.482(12) . ?
N4A C30 1.479(13) . ?
N4A C31 1.467(14) . ?
C22 C21 1.372(11) . ?
C22 C23 1.503(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.513(11) . ?
O1 H1 0.8631 . ?
O1 C35 1.402(14) . ?
C21 H21 0.9300 . ?
C21 C20 1.376(12) . ?
C5 C6 1.499(11) . ?
C5 C4 1.368(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C18 C19 1.382(11) . ?
C18 C34 1.486(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.527(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.528(13) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C19 H19 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C1 1.486(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.527(12) . ?
C1 C2 1.385(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.498(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.389(13) . ?
C2 H2A 0.9300 . ?
C2 C3 1.368(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C3 H3 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.522(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.502(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.540(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.517(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.491(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.507(17) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.491(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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
N4 Co1 Br1 86.78(16) . . ?
N4 Co1 N5 78.6(2) . . ?
N4 Co1 N2 132.0(2) . . ?
N1 Co1 Br1 90.83(18) . . ?
N1 Co1 N4 152.7(2) . . ?
N1 Co1 N5 75.9(2) . . ?
N1 Co1 N3 131.2(3) . . ?
N1 Co1 N2 74.5(2) . . ?
N5 Co1 Br1 105.45(17) . . ?
N5 Co1 N2 149.0(2) . . ?
N3 Co1 Br1 129.95(18) . . ?
N3 Co1 N4 67.3(2) . . ?
N3 Co1 N5 109.9(2) . . ?
N3 Co1 N2 83.5(2) . . ?
N2 Co1 Br1 83.93(17) . . ?
N1A Co2 Br2 89.51(18) . . ?
N1A Co2 N2A 76.6(2) . . ?
N1A Co2 N5A 74.1(3) . . ?
N1A Co2 N3A 153.8(3) . . ?
N1A Co2 N4A 130.7(3) . . ?
N2A Co2 Br2 106.34(18) . . ?
N2A Co2 N5A 149.2(2) . . ?
N5A Co2 Br2 82.85(18) . . ?
N3A Co2 Br2 87.9(2) . . ?
N3A Co2 N2A 79.0(3) . . ?
N3A Co2 N5A 131.3(3) . . ?
N4A Co2 Br2 130.28(19) . . ?
N4A Co2 N2A 110.3(3) . . ?
N4A Co2 N5A 82.5(3) . . ?
N4A Co2 N3A 67.8(3) . . ?
C13 N4 Co1 109.2(5) . . ?
C14 N4 Co1 118.7(5) . . ?
C14 N4 C13 110.9(6) . . ?
C14 N4 C11 112.6(6) . . ?
C11 N4 Co1 98.8(5) . . ?
C11 N4 C13 105.3(6) . . ?
C5 N1 Co1 119.4(5) . . ?
C1 N1 Co1 120.2(5) . . ?
C1 N1 C5 120.3(7) . . ?
Co1 N5 H5 109.3 . . ?
C17 N5 Co1 110.5(5) . . ?
C17 N5 H5 109.3 . . ?
C17 N5 C16 113.1(6) . . ?
C16 N5 Co1 105.3(4) . . ?
C16 N5 H5 109.3 . . ?
C22 N1A Co2 119.6(5) . . ?
C22 N1A C18 119.8(7) . . ?
C18 N1A Co2 119.4(5) . . ?
C12 N3 Co1 103.8(5) . . ?
C12 N3 C9 108.1(6) . . ?
C12 N3 C10 107.3(6) . . ?
C9 N3 Co1 121.5(5) . . ?
C9 N3 C10 111.8(7) . . ?
C10 N3 Co1 103.4(5) . . ?
Co1 N2 H2 108.4 . . ?
C6 N2 Co1 106.6(5) . . ?
C6 N2 H2 108.4 . . ?
C7 N2 Co1 116.4(5) . . ?
C7 N2 H2 108.4 . . ?
C7 N2 C6 108.5(7) . . ?
Co2 N2A H2AA 109.0 . . ?
C23 N2A Co2 109.0(5) . . ?
C23 N2A H2AA 109.0 . . ?
C23 N2A C24 113.5(7) . . ?
C24 N2A Co2 107.3(5) . . ?
C24 N2A H2AA 109.0 . . ?
Co2 N5A H5A 108.9 . . ?
C34 N5A Co2 105.9(5) . . ?
C34 N5A H5A 108.9 . . ?
C34 N5A C33 109.1(7) . . ?
C33 N5A Co2 114.9(6) . . ?
C33 N5A H5A 108.9 . . ?
C27 N3A Co2 100.5(6) . . ?
C26 N3A Co2 117.8(6) . . ?
C26 N3A C27 112.7(7) . . ?
C26 N3A C29 111.0(8) . . ?
C29 N3A Co2 108.4(6) . . ?
C29 N3A C27 105.4(8) . . ?
C28 N4A Co2 103.2(6) . . ?
C30 N4A Co2 102.4(6) . . ?
C30 N4A C28 106.9(8) . . ?
C31 N4A Co2 122.1(6) . . ?
C31 N4A C28 112.1(8) . . ?
C31 N4A C30 108.9(8) . . ?
N1A C22 C21 121.3(7) . . ?
N1A C22 C23 114.8(7) . . ?
C21 C22 C23 123.9(7) . . ?
N4 C13 H13A 110.2 . . ?
N4 C13 H13B 110.2 . . ?
N4 C13 C12 107.4(6) . . ?
H13A C13 H13B 108.5 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
C35 O1 H1 108.1 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(8) . . ?
C20 C21 H21 120.1 . . ?
N1 C5 C6 114.3(7) . . ?
N1 C5 C4 121.1(8) . . ?
C4 C5 C6 124.5(7) . . ?
N2A C23 C22 112.4(6) . . ?
N2A C23 H23A 109.1 . . ?
N2A C23 H23B 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
N1A C18 C19 121.1(8) . . ?
N1A C18 C34 114.7(7) . . ?
C19 C18 C34 124.2(8) . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
N4 C14 C15 112.9(6) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
N3 C12 C13 108.9(6) . . ?
N3 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N4 C11 H11A 110.3 . . ?
N4 C11 H11B 110.3 . . ?
N4 C11 C10 107.0(6) . . ?
H11A C11 H11B 108.6 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
C21 C20 H20 120.5 . . ?
C21 C20 C19 119.0(8) . . ?
C19 C20 H20 120.5 . . ?
N2 C6 C5 111.0(6) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(8) . . ?
C20 C19 H19 120.5 . . ?
N5 C17 H17A 109.1 . . ?
N5 C17 H17B 109.1 . . ?
N5 C17 C1 112.7(6) . . ?
H17A C17 H17B 107.8 . . ?
C1 C17 H17A 109.1 . . ?
C1 C17 H17B 109.1 . . ?
N5 C16 H16A 108.8 . . ?
N5 C16 H16B 108.8 . . ?
N5 C16 C15 113.7(7) . . ?
H16A C16 H16B 107.7 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
N1 C1 C17 116.1(7) . . ?
N1 C1 C2 120.6(8) . . ?
C2 C1 C17 123.2(7) . . ?
N3 C9 H9A 108.6 . . ?
N3 C9 H9B 108.6 . . ?
N3 C9 C8 114.6(7) . . ?
H9A C9 H9B 107.6 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
N3 C10 C11 109.2(6) . . ?
N3 C10 H10A 109.8 . . ?
N3 C10 H10B 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.1(8) . . ?
C3 C4 H4 120.5 . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 C1 119.6(8) . . ?
C3 C2 H2A 120.2 . . ?
N5A C34 C18 112.6(7) . . ?
N5A C34 H34A 109.1 . . ?
N5A C34 H34B 109.1 . . ?
C18 C34 H34A 109.1 . . ?
C18 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 C14 114.4(7) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(8) . . ?
C2 C3 H3 120.4 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C9 C8 C7 114.3(8) . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
N2A C24 H24A 109.0 . . ?
N2A C24 H24B 109.0 . . ?
N2A C24 C25 112.8(8) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
N2 C7 C8 112.6(8) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N3A C27 H27A 110.5 . . ?
N3A C27 H27B 110.5 . . ?
N3A C27 C28 106.2(7) . . ?
H27A C27 H27B 108.7 . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
N4A C28 C27 110.0(8) . . ?
N4A C28 H28A 109.7 . . ?
N4A C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N3A C26 H26A 109.0 . . ?
N3A C26 H26B 109.0 . . ?
N3A C26 C25 113.1(8) . . ?
H26A C26 H26B 107.8 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
N3A C29 H29A 110.1 . . ?
N3A C29 H29B 110.1 . . ?
N3A C29 C30 107.9(8) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C24 C25 C26 117.6(8) . . ?
C24 C25 H25A 107.9 . . ?
C24 C25 H25B 107.9 . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
N4A C30 C29 109.8(8) . . ?
N4A C30 H30A 109.7 . . ?
N4A C30 H30B 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4A C31 H31A 108.3 . . ?
N4A C31 H31B 108.3 . . ?
N4A C31 C32 115.8(9) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
N5A C33 H33A 109.1 . . ?
N5A C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C32 C33 N5A 112.6(9) . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 C31 113.8(9) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?

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 N4 C13 C12 30.9(7) . . . . ?
Co1 N4 C14 C15 60.6(8) . . . . ?
Co1 N4 C11 C10 -55.4(7) . . . . ?
Co1 N1 C5 C6 1.6(9) . . . . ?
Co1 N1 C5 C4 -177.1(6) . . . . ?
Co1 N1 C1 C17 -7.0(9) . . . . ?
Co1 N1 C1 C2 175.9(6) . . . . ?
Co1 N5 C17 C1 -23.5(8) . . . . ?
Co1 N5 C16 C15 -82.2(7) . . . . ?
Co1 N3 C12 C13 -57.6(7) . . . . ?
Co1 N3 C9 C8 57.0(10) . . . . ?
Co1 N3 C10 C11 41.5(8) . . . . ?
Co1 N2 C6 C5 -39.6(8) . . . . ?
Co1 N2 C7 C8 -66.3(9) . . . . ?
Co2 N1A C22 C21 -166.9(6) . . . . ?
Co2 N1A C22 C23 13.9(9) . . . . ?
Co2 N1A C18 C19 166.8(6) . . . . ?
Co2 N1A C18 C34 -11.2(9) . . . . ?
Co2 N2A C23 C22 28.7(8) . . . . ?
Co2 N2A C24 C25 78.0(8) . . . . ?
Co2 N5A C34 C18 35.5(8) . . . . ?
Co2 N5A C33 C32 68.8(9) . . . . ?
Co2 N3A C27 C28 54.2(8) . . . . ?
Co2 N3A C26 C25 -60.2(10) . . . . ?
Co2 N3A C29 C30 -33.6(9) . . . . ?
Co2 N4A C28 C27 -41.2(9) . . . . ?
Co2 N4A C30 C29 55.6(8) . . . . ?
Co2 N4A C31 C32 -56.4(11) . . . . ?
N4 C13 C12 N3 16.3(8) . . . . ?
N4 C14 C15 C16 -52.4(10) . . . . ?
N4 C11 C10 N3 10.5(9) . . . . ?
N1 C5 C6 N2 27.3(10) . . . . ?
N1 C5 C4 C3 1.9(13) . . . . ?
N1 C1 C2 C3 0.4(14) . . . . ?
N5 C17 C1 N1 20.9(10) . . . . ?
N5 C17 C1 C2 -162.1(8) . . . . ?
N5 C16 C15 C14 69.1(9) . . . . ?
N1A C22 C21 C20 0.6(12) . . . . ?
N1A C22 C23 N2A -29.2(10) . . . . ?
N1A C18 C19 C20 -0.3(12) . . . . ?
N1A C18 C34 N5A -19.1(10) . . . . ?
N3 C9 C8 C7 -64.3(11) . . . . ?
N2A C24 C25 C26 -64.9(12) . . . . ?
N5A C33 C32 C31 -71.6(12) . . . . ?
N3A C27 C28 N4A -8.8(11) . . . . ?
N3A C26 C25 C24 51.7(13) . . . . ?
N3A C29 C30 N4A -14.4(11) . . . . ?
N4A C31 C32 C33 63.2(13) . . . . ?
C22 N1A C18 C19 -0.6(12) . . . . ?
C22 N1A C18 C34 -178.6(7) . . . . ?
C22 C21 C20 C19 -1.4(12) . . . . ?
C13 N4 C14 C15 -67.1(8) . . . . ?
C13 N4 C11 C10 57.4(8) . . . . ?
C21 C22 C23 N2A 151.7(8) . . . . ?
C21 C20 C19 C18 1.2(12) . . . . ?
C5 N1 C1 C17 177.4(7) . . . . ?
C5 N1 C1 C2 0.3(12) . . . . ?
C5 C4 C3 C2 -1.1(15) . . . . ?
C23 N2A C24 C25 -161.5(7) . . . . ?
C23 C22 C21 C20 179.6(8) . . . . ?
C18 N1A C22 C21 0.4(12) . . . . ?
C18 N1A C22 C23 -178.7(7) . . . . ?
C14 N4 C13 C12 163.6(6) . . . . ?
C14 N4 C11 C10 178.4(7) . . . . ?
C12 N3 C9 C8 176.7(8) . . . . ?
C12 N3 C10 C11 -67.9(8) . . . . ?
C11 N4 C13 C12 -74.4(8) . . . . ?
C11 N4 C14 C15 175.3(7) . . . . ?
C6 N2 C7 C8 173.5(7) . . . . ?
C6 C5 C4 C3 -176.7(9) . . . . ?
C19 C18 C34 N5A 163.0(8) . . . . ?
C17 N5 C16 C15 157.1(7) . . . . ?
C17 C1 C2 C3 -176.5(9) . . . . ?
C16 N5 C17 C1 94.2(8) . . . . ?
C1 N1 C5 C6 177.2(7) . . . . ?
C1 N1 C5 C4 -1.5(12) . . . . ?
C1 C2 C3 C4 0.0(15) . . . . ?
C9 N3 C12 C13 172.2(7) . . . . ?
C9 N3 C10 C11 173.8(7) . . . . ?
C9 C8 C7 N2 71.1(11) . . . . ?
C10 N3 C12 C13 51.5(8) . . . . ?
C10 N3 C9 C8 -65.4(10) . . . . ?
C4 C5 C6 N2 -154.0(8) . . . . ?
C34 N5A C33 C32 -172.5(8) . . . . ?
C34 C18 C19 C20 177.6(8) . . . . ?
C24 N2A C23 C22 -90.7(9) . . . . ?
C7 N2 C6 C5 86.5(8) . . . . ?
C27 N3A C26 C25 -176.5(8) . . . . ?
C27 N3A C29 C30 73.3(9) . . . . ?
C28 N4A C30 C29 -52.6(10) . . . . ?
C28 N4A C31 C32 66.8(12) . . . . ?
C26 N3A C27 C28 -179.6(8) . . . . ?
C26 N3A C29 C30 -164.4(8) . . . . ?
C29 N3A C27 C28 -58.3(10) . . . . ?
C29 N3A C26 C25 65.5(11) . . . . ?
C30 N4A C28 C27 66.3(10) . . . . ?
C30 N4A C31 C32 -175.2(9) . . . . ?
C31 N4A C28 C27 -174.4(9) . . . . ?
C31 N4A C30 C29 -173.9(8) . . . . ?
C33 N5A C34 C18 -88.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_co_03_n3
_database_code_depnum_ccdc_archive 'CCDC 2279922'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H29 Co N8, Cl O4'
_chemical_formula_sum            'C17 H29 Cl Co N8 O4'
_chemical_formula_weight         503.86
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.3931(2)
_cell_length_b                   16.2764(2)
_cell_length_c                   17.5144(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4388.13(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8950
_cell_measurement_theta_min      3.9550
_shelx_estimated_absorpt_T_max   0.271
_shelx_estimated_absorpt_T_min   0.125
_exptl_absorpt_coefficient_mu    7.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.232
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17155
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         4.691
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  13.00   0.50    0.48    --  -40.70  39.00 -48.00   50
  2  ω    -28.00  31.00   0.50    0.48    --  -40.70  21.00  30.00  118
  3  ω    -23.00  36.00   0.50    0.48    --  -40.70  11.00  60.00  118
  4  ω    -46.00  20.00   0.50    0.48    --  -40.70  87.00  82.00  132
  5  ω    -60.00 -28.00   0.50    1.93    --  -95.74  59.00-180.00   64
  6  ω    -69.00 -43.00   0.50    1.93    --  -95.74  59.00-150.00   52
  7  ω   -148.00-123.00   0.50    1.93    --  -95.74-109.00  71.00   50
  8  ω   -163.00 -72.00   0.50    1.93    --  -95.74 -59.00  60.00  182
  9  ω    -94.00 -32.00   0.50    0.48    --  -40.70 -39.00 156.00  124
 10  ω    -20.00   9.00   0.50    0.48    --   42.57 -39.00 156.00   58
 11  ω     12.00  43.00   0.50    0.48    --   42.57-109.00  71.00   62
 12  ω     -1.00  24.00   0.50    0.48    --   42.57 -87.00 -35.00   50
 13  ω     47.00  73.00   0.50    1.93    --   97.62-109.00  71.00   52
 14  ω     29.00  69.00   0.50    1.93    --   97.62 -59.00  30.00   80
 15  ω     44.00 115.00   0.50    1.93    --   97.62 -87.00 -35.00  142
 16  ω     30.00  55.00   0.50    1.93    --   97.62 -50.00 -60.00   50
 17  ω     32.00  57.00   0.50    1.93    --   97.62 -50.00 -30.00   50
 18  ω     30.00  57.00   0.50    1.93    --   97.62 -50.00 -90.00   54
 19  ω     29.00  69.00   0.50    1.93    --   97.62 -59.00-120.00   80
 20  ω     48.00  73.00   0.50    0.48    --   42.57  39.00 -48.00   50
 21  ω     98.00 123.00   0.50    1.93    --   97.62  39.00 -48.00   50
 22  ω    123.00 148.00   0.50    1.93    --   97.62  87.00  82.00   50
 23  ω    107.00 141.00   0.50    1.93    --   97.62 109.00 168.00   68
 24  ω     31.00  56.00   0.50    1.93    --   97.62 -50.00 120.00   50
 25  ω     32.00  57.00   0.50    1.93    --   97.62 -50.00  90.00   50
 26  ω     -6.00  20.00   0.50    0.48    --   42.57 -11.00-120.00   52
 27  ω     72.00  98.00   0.50    0.48    --   42.57 138.00-180.00   52
 28  ω    -57.00 -32.00   0.50    0.48    --  -40.70 109.00 168.00   50
 29  ω    -91.00 -66.00   0.50    1.93    --  -95.74 109.00 168.00   50
 30  ω   -151.00 -82.00   0.50    1.93    --  -95.74 -39.00 156.00  138
 31  ω     18.00  43.00   0.50    0.48    --   42.57-109.00  71.00   50
 32  ω    -66.00 -41.00   0.50    0.48    --  -40.70 109.00 168.00   50
 33  ω     18.00  43.00   0.50    0.48    --   42.57-109.00  71.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3343
_reflns_number_total             3991
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00076(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+3.6797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1531
_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
2.a Ternary CH refined with riding coordinates:
 N2(H2), N5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C9(H9A,H9B), C6(H6A,H6B), C14(H14A,H14B), C13(H13A,H13B),
 C7(H7A,H7B), C10(H10A,H10B), C15(H15A,H15B), C17(H17A,H17B), C11(H11A,H11B),
 C8(H8A,H8B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C3(H3)
;
_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 0.24420(3) 0.41647(3) 0.39160(3) 0.0367(2) Uani 1 1 d . . . . .
N1 N 0.37931(19) 0.42840(17) 0.40479(16) 0.0426(6) Uani 1 1 d . . . . .
N3 N 0.16554(18) 0.36646(17) 0.29727(16) 0.0445(6) Uani 1 1 d . . . . .
N7 N 0.24440(18) 0.58541(16) 0.46978(18) 0.0455(7) Uani 1 1 d . . . . .
N2 N 0.29220(19) 0.50638(17) 0.29649(16) 0.0465(7) Uani 1 1 d . . . . .
H2 H 0.2462 0.5462 0.2853 0.056 Uiso 1 1 calc R U . . .
N4 N 0.10750(19) 0.38080(17) 0.42870(17) 0.0471(7) Uani 1 1 d . . . . .
N5 N 0.2741(2) 0.32467(17) 0.48081(17) 0.0466(7) Uani 1 1 d . . . . .
H5 H 0.2434 0.2737 0.4681 0.056 Uiso 1 1 calc R U . . .
N6 N 0.2152(3) 0.52203(19) 0.4552(2) 0.0669(9) Uani 1 1 d . . . . .
N8 N 0.2735(3) 0.6482(2) 0.4870(3) 0.0742(10) Uani 1 1 d . . . . .
C1 C 0.4210(2) 0.3745(2) 0.44962(19) 0.0478(8) Uani 1 1 d . . . . .
C5 C 0.4218(2) 0.4913(2) 0.37331(19) 0.0450(8) Uani 1 1 d . . . . .
C2 C 0.5094(3) 0.3826(3) 0.4627(2) 0.0577(10) Uani 1 1 d . . . . .
H2A H 0.5383 0.3450 0.4935 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5108(3) 0.5018(3) 0.3846(2) 0.0569(10) Uani 1 1 d . . . . .
H4 H 0.5400 0.5455 0.3620 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1384(3) 0.2849(2) 0.3265(2) 0.0556(9) Uani 1 1 d . . . . .
H12A H 0.1890 0.2502 0.3338 0.067 Uiso 1 1 calc R U . . .
H12B H 0.1003 0.2584 0.2899 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2007(3) 0.3551(3) 0.2194(2) 0.0605(10) Uani 1 1 d . . . . .
H9A H 0.1542 0.3357 0.1867 0.073 Uiso 1 1 calc R U . . .
H9B H 0.2446 0.3124 0.2211 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3673(2) 0.5497(2) 0.3288(2) 0.0538(9) Uani 1 1 d . . . . .
H6A H 0.3475 0.5938 0.3618 0.065 Uiso 1 1 calc R U . . .
H6B H 0.4015 0.5737 0.2880 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5542(2) 0.4468(3) 0.4296(2) 0.0620(10) Uani 1 1 d . . . . .
H3 H 0.6136 0.4526 0.4379 0.074 Uiso 1 1 calc R U . . .
C14 C 0.0853(3) 0.3930(3) 0.5096(2) 0.0623(10) Uani 1 1 d . . . . .
H14A H 0.0251 0.3776 0.5177 0.075 Uiso 1 1 calc R U . . .
H14B H 0.0911 0.4508 0.5221 0.075 Uiso 1 1 calc R U . . .
C13 C 0.0913(2) 0.2962(2) 0.4019(2) 0.0538(9) Uani 1 1 d . . . . .
H13A H 0.0295 0.2873 0.3951 0.065 Uiso 1 1 calc R U . . .
H13B H 0.1126 0.2569 0.4391 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3176(3) 0.4648(3) 0.2257(2) 0.0589(10) Uani 1 1 d . . . . .
H7A H 0.3572 0.4203 0.2378 0.071 Uiso 1 1 calc R U . . .
H7B H 0.3480 0.5034 0.1931 0.071 Uiso 1 1 calc R U . . .
C10 C 0.0868(3) 0.4195(2) 0.2959(2) 0.0587(10) Uani 1 1 d . . . . .
H10A H 0.0408 0.3925 0.2677 0.070 Uiso 1 1 calc R U . . .
H10B H 0.1000 0.4712 0.2709 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1429(3) 0.3428(3) 0.5631(2) 0.0658(11) Uani 1 1 d . . . . .
H15A H 0.1266 0.3559 0.6152 0.079 Uiso 1 1 calc R U . . .
H15B H 0.1301 0.2851 0.5550 0.079 Uiso 1 1 calc R U . . .
C17 C 0.3677(3) 0.3070(2) 0.4821(2) 0.0572(9) Uani 1 1 d . . . . .
H17A H 0.3786 0.2571 0.4533 0.069 Uiso 1 1 calc R U . . .
H17B H 0.3857 0.2973 0.5344 0.069 Uiso 1 1 calc R U . . .
C11 C 0.0575(2) 0.4354(3) 0.3781(2) 0.0590(10) Uani 1 1 d . . . . .
H11A H 0.0679 0.4924 0.3916 0.071 Uiso 1 1 calc R U . . .
H11B H -0.0041 0.4244 0.3831 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2403(3) 0.4305(3) 0.1830(2) 0.0629(11) Uani 1 1 d . . . . .
H8A H 0.1962 0.4729 0.1795 0.075 Uiso 1 1 calc R U . . .
H8B H 0.2583 0.4169 0.1315 0.075 Uiso 1 1 calc R U . . .
C16 C 0.2405(3) 0.3547(3) 0.5554(2) 0.0604(10) Uani 1 1 d . . . . .
H16A H 0.2541 0.4126 0.5607 0.072 Uiso 1 1 calc R U . . .
H16B H 0.2696 0.3255 0.5963 0.072 Uiso 1 1 calc R U . . .
O4 O 0.6096(7) 0.7588(4) 0.1989(5) 0.251(5) Uani 1 1 d . . . . .
O3 O 0.5295(4) 0.6446(4) 0.2012(4) 0.176(3) Uani 1 1 d . . . . .
O2 O 0.6684(4) 0.6447(5) 0.2405(6) 0.260(5) Uani 1 1 d . . . . .
Cl1 Cl 0.59749(6) 0.68724(6) 0.23192(6) 0.0588(3) Uani 1 1 d . . . . .
O1 O 0.5769(5) 0.7140(7) 0.3045(4) 0.235(4) 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 2.102(3) . ?
Co1 N3 2.204(3) . ?
Co1 N2 2.337(3) . ?
Co1 N4 2.278(3) . ?
Co1 N5 2.210(3) . ?
Co1 N6 2.096(3) . ?
N1 C1 1.341(4) . ?
N1 C5 1.335(4) . ?
N3 C12 1.483(5) . ?
N3 C9 1.480(5) . ?
N3 C10 1.488(5) . ?
N7 N6 1.154(4) . ?
N7 N8 1.156(4) . ?
N2 H2 0.9800 . ?
N2 C6 1.468(5) . ?
N2 C7 1.466(5) . ?
N4 C14 1.471(5) . ?
N4 C13 1.476(4) . ?
N4 C11 1.473(5) . ?
N5 H5 0.9800 . ?
N5 C17 1.470(5) . ?
N5 C16 1.487(5) . ?
C1 C2 1.385(5) . ?
C1 C17 1.484(5) . ?
C5 C4 1.394(5) . ?
C5 C6 1.488(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.379(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.368(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.518(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.511(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.527(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.511(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.529(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.521(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O4 Cl1 1.314(5) . ?
O3 Cl1 1.365(5) . ?
O2 Cl1 1.301(6) . ?
Cl1 O1 1.380(6) . ?

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 N3 131.32(11) . . ?
N1 Co1 N2 73.00(10) . . ?
N1 Co1 N4 155.03(11) . . ?
N1 Co1 N5 77.22(11) . . ?
N3 Co1 N2 82.57(11) . . ?
N3 Co1 N4 67.18(11) . . ?
N3 Co1 N5 113.25(10) . . ?
N4 Co1 N2 130.92(10) . . ?
N5 Co1 N2 149.46(11) . . ?
N5 Co1 N4 79.54(11) . . ?
N6 Co1 N1 94.40(13) . . ?
N6 Co1 N3 125.74(14) . . ?
N6 Co1 N2 86.17(12) . . ?
N6 Co1 N4 81.97(12) . . ?
N6 Co1 N5 102.86(13) . . ?
C1 N1 Co1 118.5(2) . . ?
C5 N1 Co1 120.7(2) . . ?
C5 N1 C1 120.6(3) . . ?
C12 N3 Co1 103.1(2) . . ?
C12 N3 C10 107.2(3) . . ?
C9 N3 Co1 122.4(2) . . ?
C9 N3 C12 108.1(3) . . ?
C9 N3 C10 110.9(3) . . ?
C10 N3 Co1 104.2(2) . . ?
N6 N7 N8 177.6(4) . . ?
Co1 N2 H2 109.2 . . ?
C6 N2 Co1 106.0(2) . . ?
C6 N2 H2 109.2 . . ?
C7 N2 Co1 113.4(2) . . ?
C7 N2 H2 109.2 . . ?
C7 N2 C6 109.8(3) . . ?
C14 N4 Co1 117.1(2) . . ?
C14 N4 C13 113.1(3) . . ?
C14 N4 C11 112.2(3) . . ?
C13 N4 Co1 107.6(2) . . ?
C11 N4 Co1 99.0(2) . . ?
C11 N4 C13 106.5(3) . . ?
Co1 N5 H5 108.1 . . ?
C17 N5 Co1 110.3(2) . . ?
C17 N5 H5 108.1 . . ?
C17 N5 C16 113.1(3) . . ?
C16 N5 Co1 109.1(2) . . ?
C16 N5 H5 108.1 . . ?
N7 N6 Co1 140.1(3) . . ?
N1 C1 C2 120.3(4) . . ?
N1 C1 C17 116.3(3) . . ?
C2 C1 C17 123.4(3) . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 123.4(3) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2A 120.2 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
N3 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
N3 C12 C13 109.1(3) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
N3 C9 H9A 108.3 . . ?
N3 C9 H9B 108.3 . . ?
N3 C9 C8 115.8(3) . . ?
H9A C9 H9B 107.4 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
N2 C6 C5 109.8(3) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
N4 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
N4 C14 C15 112.6(3) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N4 C13 C12 108.0(3) . . ?
N4 C13 H13A 110.1 . . ?
N4 C13 H13B 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
N2 C7 C8 112.3(3) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N3 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
N3 C10 C11 108.9(3) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C14 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 C14 116.8(3) . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
N5 C17 C1 113.0(3) . . ?
N5 C17 H17A 109.0 . . ?
N5 C17 H17B 109.0 . . ?
C1 C17 H17A 109.0 . . ?
C1 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N4 C11 C10 108.0(3) . . ?
N4 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C9 C8 C7 114.1(3) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N5 C16 C15 112.3(3) . . ?
N5 C16 H16A 109.1 . . ?
N5 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
O4 Cl1 O3 112.6(5) . . ?
O4 Cl1 O1 99.1(7) . . ?
O3 Cl1 O1 110.3(5) . . ?
O2 Cl1 O4 113.8(7) . . ?
O2 Cl1 O3 114.7(4) . . ?
O2 Cl1 O1 104.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -176.9(3) . . . . ?
Co1 N1 C1 C17 4.0(4) . . . . ?
Co1 N1 C5 C4 177.0(3) . . . . ?
Co1 N1 C5 C6 -0.7(4) . . . . ?
Co1 N3 C12 C13 56.5(3) . . . . ?
Co1 N3 C9 C8 -54.7(4) . . . . ?
Co1 N3 C10 C11 -41.7(3) . . . . ?
Co1 N2 C6 C5 40.5(3) . . . . ?
Co1 N2 C7 C8 70.9(4) . . . . ?
Co1 N4 C14 C15 -60.9(4) . . . . ?
Co1 N4 C13 C12 -33.9(3) . . . . ?
Co1 N4 C11 C10 54.4(3) . . . . ?
Co1 N5 C17 C1 23.4(4) . . . . ?
Co1 N5 C16 C15 78.0(4) . . . . ?
N1 C1 C2 C3 0.4(5) . . . . ?
N1 C1 C17 N5 -18.9(5) . . . . ?
N1 C5 C4 C3 -0.8(5) . . . . ?
N1 C5 C6 N2 -29.2(4) . . . . ?
N3 C12 C13 N4 -13.5(4) . . . . ?
N3 C9 C8 C7 61.5(5) . . . . ?
N3 C10 C11 N4 -10.2(4) . . . . ?
N2 C7 C8 C9 -73.2(5) . . . . ?
N4 C14 C15 C16 55.1(5) . . . . ?
C1 N1 C5 C4 1.5(5) . . . . ?
C1 N1 C5 C6 -176.3(3) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C5 N1 C1 C2 -1.2(5) . . . . ?
C5 N1 C1 C17 179.7(3) . . . . ?
C5 C4 C3 C2 -0.1(6) . . . . ?
C2 C1 C17 N5 162.1(3) . . . . ?
C4 C5 C6 N2 153.1(3) . . . . ?
C12 N3 C9 C8 -174.0(3) . . . . ?
C12 N3 C10 C11 67.1(4) . . . . ?
C9 N3 C12 C13 -172.6(3) . . . . ?
C9 N3 C10 C11 -175.2(3) . . . . ?
C6 N2 C7 C8 -170.8(3) . . . . ?
C6 C5 C4 C3 176.8(3) . . . . ?
C14 N4 C13 C12 -164.8(3) . . . . ?
C14 N4 C11 C10 178.6(3) . . . . ?
C14 C15 C16 N5 -66.2(5) . . . . ?
C13 N4 C14 C15 65.1(4) . . . . ?
C13 N4 C11 C10 -57.1(4) . . . . ?
C7 N2 C6 C5 -82.4(4) . . . . ?
C10 N3 C12 C13 -53.1(4) . . . . ?
C10 N3 C9 C8 68.8(4) . . . . ?
C17 N5 C16 C15 -158.9(3) . . . . ?
C17 C1 C2 C3 179.4(4) . . . . ?
C11 N4 C14 C15 -174.4(3) . . . . ?
C11 N4 C13 C12 71.5(4) . . . . ?
C16 N5 C17 C1 -99.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_co_06_ncse
_database_code_depnum_ccdc_archive 'CCDC 2279925'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H29 Co N6 Se, C N Se'
_chemical_formula_sum            'C19 H29 Co N7 Se2'
_chemical_formula_weight         572.34
_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 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   17.3749(2)
_cell_length_b                   8.20480(10)
_cell_length_c                   17.9050(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.654(2)
_cell_angle_gamma                90
_cell_volume                     2372.36(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8656
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1750
_cell_measurement_theta_min      3.0220
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    9.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13917
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.066
_diffrn_reflns_theta_min         3.029
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  44.00   0.50    0.50    --   42.57 -43.00 -90.00   76
  2  ω     80.00 155.00   0.50    2.00    --   97.62  50.00  60.00  150
  3  ω    140.00 167.00   0.50    2.00    --   97.62  33.00  90.00   54
  4  ω     93.00 166.00   0.50    2.00    --   97.62  33.00 120.00  146
  5  ω    -29.00  17.00   0.50    0.50    --   42.57 -21.00 150.00   92
  6  ω    -33.00  12.00   0.50    0.50    --   42.57 -11.00  90.00   90
  7  ω     -4.00  25.00   0.50    0.50    --   42.57 -11.00-150.00   58
  8  ω    -16.00  21.00   0.50    0.50    --   42.57 -11.00-180.00   74
  9  ω     13.00  75.00   0.50    0.50    --   42.57 -89.00-180.00  124
 10  ω     46.00 101.00   0.50    0.50    --   42.57-138.00  25.00  110
 11  ω     37.00  78.00   0.50    0.50    --   42.57-131.00-159.00   82
 12  ω    -29.00   4.00   0.50    0.50    --   42.57 -89.00-180.00   66
 13  ω     52.00  77.00   0.50    2.00    --   97.62-138.00  25.00   50
 14  ω     31.00  57.00   0.50    2.00    --   97.62 -50.00 150.00   52
 15  ω     29.00 109.00   0.50    2.00    --   97.62-117.00  30.00  160
 16  ω     30.00  57.00   0.50    2.00    --   97.62 -50.00  60.00   54
 17  ω     35.00  69.00   0.50    2.00    --   97.62 -59.00   0.00   68
 18  ω     36.00  74.00   0.50    2.00    --   97.62-131.00-159.00   76
 19  ω     57.00  83.00   0.50    2.00    --   97.62 -77.00-180.00   52
 20  ω     31.00  57.00   0.50    2.00    --   97.62 -50.00-150.00   52
 21  ω     64.00 111.00   0.50    0.50    --   42.57 138.00  87.00   94
 22  ω     91.00 116.00   0.50    2.00    --   97.62 138.00  87.00   50
 23  ω     13.00  41.00   0.50    0.50    --   42.57  91.00 147.27   56
 24  ω   -101.00 -19.00   0.50    0.50    --  -40.70 138.00  87.00  164
 25  ω   -122.00 -28.00   0.50    2.00    --  -95.74 138.00  87.00  188
 26  ω   -110.00 -27.00   0.50    2.00    --  -95.74 117.00  90.00  166
 27  ω    -96.00 -15.00   0.50    0.50    --  -40.70 131.00 -87.00  162
 28  ω   -114.00 -34.00   0.50    2.00    --  -95.74 131.00 -87.00  160
 29  ω   -105.00 -57.00   0.50    2.00    --  -95.74  77.00 -60.00   96
 30  ω    -81.00 -40.00   0.50    2.00    --  -95.74  68.00-120.00   82
 31  ω    -28.00  23.00   0.50    0.50    --  -40.70  21.00-150.00  102
 32  ω      1.00  27.00   0.50    0.50    --  -40.70  43.00  90.00   52
 33  ω    -49.00  -3.00   0.50    0.50    --  -40.70  43.00  90.00   92
 34  ω   -160.00 -75.00   0.50    2.00    --  -95.74 -78.00 -68.07  170
 35  ω    -42.00  -9.00   0.50    0.50    --  -40.70 -90.00  47.86   66
 36  ω    -91.00 -65.00   0.50    2.00    --  -95.74-138.00  25.00   52
 37  ω   -107.00 -67.00   0.50    0.50    --  -40.70-138.00-180.00   80
 38  ω   -154.00-110.00   0.50    2.00    --  -95.74 -96.00 -30.00   88
 39  ω    -43.00 -11.00   0.50    0.50    --  -40.70 -84.00 179.90   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3873
_reflns_number_total             4287
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.023
_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)+(0.0606P)²+1.9934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1102
_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
2.a Ternary CH refined with riding coordinates:
 N5(H5), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C16(H16A,H16B), C10(H10A,H10B), C17(H17A,H17B), C13(H13A,
 H13B), C6(H6A,H6B), C12(H12A,H12B), C7(H7A,H7B), C9(H9A,H9B), C14(H14A,H14B),
 C8(H8A,H8B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C3(H3)
;
_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
Se2 Se 0.52109(3) 1.17225(5) 0.83116(2) 0.05526(14) Uani 1 1 d . . . . .
Co1 Co 0.24748(3) 0.65873(6) 0.49268(3) 0.03386(14) Uani 1 1 d . . . . .
Se1 Se 0.30618(3) 0.10749(7) 0.42256(3) 0.0829(2) Uani 1 1 d . . . . .
N1 N 0.33174(17) 0.6931(3) 0.43510(16) 0.0413(6) Uani 1 1 d . . . . .
N5 N 0.36617(16) 0.7135(4) 0.59421(16) 0.0421(6) Uani 1 1 d . . . . .
H5 H 0.3549 0.7902 0.6309 0.051 Uiso 1 1 calc R U . . .
N3 N 0.13974(16) 0.7945(4) 0.49616(17) 0.0449(6) Uani 1 1 d . . . . .
N4 N 0.21315(17) 0.5886(4) 0.59902(16) 0.0455(7) Uani 1 1 d . . . . .
N2 N 0.16927(18) 0.6476(4) 0.35699(16) 0.0450(6) Uani 1 1 d . . . . .
H2 H 0.1259 0.5656 0.3490 0.054 Uiso 1 1 calc R U . . .
N6 N 0.2536(2) 0.4081(4) 0.47774(18) 0.0513(7) Uani 1 1 d . . . . .
C1 C 0.4080(2) 0.7462(4) 0.4777(2) 0.0445(8) Uani 1 1 d . . . . .
C18 C 0.2741(2) 0.2887(4) 0.4568(2) 0.0451(8) Uani 1 1 d . . . . .
C5 C 0.3096(2) 0.6573(4) 0.3568(2) 0.0466(8) Uani 1 1 d . . . . .
C11 C 0.1277(2) 0.5318(5) 0.5555(2) 0.0529(9) Uani 1 1 d . . . . .
H11A H 0.1015 0.5049 0.5932 0.063 Uiso 1 1 calc R U . . .
H11B H 0.1281 0.4349 0.5245 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3977(2) 0.5590(5) 0.6379(2) 0.0539(9) Uani 1 1 d . . . . .
H16A H 0.4566 0.5699 0.6685 0.065 Uiso 1 1 calc R U . . .
H16B H 0.3903 0.4720 0.5992 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0802(2) 0.6680(5) 0.4997(2) 0.0558(10) Uani 1 1 d . . . . .
H10A H 0.0504 0.6248 0.4464 0.067 Uiso 1 1 calc R U . . .
H10B H 0.0403 0.7152 0.5196 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4251(2) 0.7895(5) 0.5628(2) 0.0523(9) Uani 1 1 d . . . . .
H17A H 0.4809 0.7552 0.5955 0.063 Uiso 1 1 calc R U . . .
H17B H 0.4225 0.9070 0.5673 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2063(2) 0.7410(5) 0.6405(2) 0.0546(9) Uani 1 1 d . . . . .
H13A H 0.2601 0.7720 0.6791 0.066 Uiso 1 1 calc R U . . .
H13B H 0.1688 0.7256 0.6688 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4666(2) 0.7676(6) 0.4419(3) 0.0617(10) Uani 1 1 d . . . . .
H2A H 0.5201 0.8023 0.4718 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2252(2) 0.5870(5) 0.3177(2) 0.0536(9) Uani 1 1 d . . . . .
H6A H 0.2032 0.6168 0.2613 0.064 Uiso 1 1 calc R U . . .
H6B H 0.2283 0.4691 0.3213 0.064 Uiso 1 1 calc R U . . .
C12 C 0.1733(2) 0.8732(5) 0.5765(2) 0.0578(10) Uani 1 1 d . . . . .
H12A H 0.1301 0.9348 0.5858 0.069 Uiso 1 1 calc R U . . .
H12B H 0.2176 0.9478 0.5790 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4390(3) 1.0548(5) 0.7606(3) 0.0593(10) Uani 1 1 d . . . . .
C7 C 0.1288(3) 0.7993(5) 0.3182(2) 0.0592(10) Uani 1 1 d . . . . .
H7A H 0.1026 0.7809 0.2609 0.071 Uiso 1 1 calc R U . . .
H7B H 0.1707 0.8827 0.3265 0.071 Uiso 1 1 calc R U . . .
C9 C 0.0982(2) 0.9189(5) 0.4353(3) 0.0600(10) Uani 1 1 d . . . . .
H9A H 0.1372 1.0063 0.4397 0.072 Uiso 1 1 calc R U . . .
H9B H 0.0528 0.9644 0.4477 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2634(3) 0.4646(6) 0.6542(2) 0.0622(10) Uani 1 1 d . . . . .
H14A H 0.2598 0.3638 0.6249 0.075 Uiso 1 1 calc R U . . .
H14B H 0.2407 0.4444 0.6954 0.075 Uiso 1 1 calc R U . . .
C8 C 0.0647(3) 0.8604(5) 0.3497(3) 0.0651(11) Uani 1 1 d . . . . .
H8A H 0.0346 0.9492 0.3156 0.078 Uiso 1 1 calc R U . . .
H8B H 0.0254 0.7733 0.3451 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3544(3) 0.5128(6) 0.6946(2) 0.0634(11) Uani 1 1 d . . . . .
H15A H 0.3581 0.6042 0.7300 0.076 Uiso 1 1 calc R U . . .
H15B H 0.3841 0.4224 0.7276 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3642(3) 0.6813(5) 0.3174(3) 0.0609(11) Uani 1 1 d . . . . .
H4 H 0.3479 0.6608 0.2627 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4425(3) 0.7356(6) 0.3610(3) 0.0692(12) Uani 1 1 d . . . . .
H3 H 0.4799 0.7512 0.3356 0.083 Uiso 1 1 calc R U . . .
N7 N 0.3860(3) 0.9849(7) 0.7158(3) 0.1034(17) 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
Se2 C19 1.797(5) . ?
Co1 N1 2.098(3) . ?
Co1 N5 2.234(3) . ?
Co1 N3 2.199(3) . ?
Co1 N4 2.269(3) . ?
Co1 N2 2.307(3) . ?
Co1 N6 2.082(3) . ?
Se1 C18 1.774(4) . ?
N1 C1 1.335(4) . ?
N1 C5 1.342(4) . ?
N5 H5 0.9800 . ?
N5 C16 1.484(5) . ?
N5 C17 1.477(4) . ?
N3 C10 1.483(5) . ?
N3 C12 1.486(5) . ?
N3 C9 1.473(5) . ?
N4 C11 1.474(4) . ?
N4 C13 1.481(5) . ?
N4 C14 1.462(5) . ?
N2 H2 0.9800 . ?
N2 C6 1.480(5) . ?
N2 C7 1.471(5) . ?
N6 C18 1.151(5) . ?
C1 C17 1.484(5) . ?
C1 C2 1.400(5) . ?
C5 C6 1.489(5) . ?
C5 C4 1.388(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.523(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.517(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.528(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.376(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C19 N7 1.129(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.507(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.503(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.529(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.370(7) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N5 76.75(10) . . ?
N1 Co1 N3 134.56(12) . . ?
N1 Co1 N4 153.34(11) . . ?
N1 Co1 N2 74.60(11) . . ?
N5 Co1 N4 79.51(10) . . ?
N5 Co1 N2 150.81(10) . . ?
N3 Co1 N5 114.52(10) . . ?
N3 Co1 N4 67.33(11) . . ?
N3 Co1 N2 82.71(11) . . ?
N4 Co1 N2 129.68(11) . . ?
N6 Co1 N1 89.51(12) . . ?
N6 Co1 N5 103.14(12) . . ?
N6 Co1 N3 126.06(12) . . ?
N6 Co1 N4 84.21(12) . . ?
N6 Co1 N2 82.16(11) . . ?
C1 N1 Co1 119.2(2) . . ?
C1 N1 C5 120.6(3) . . ?
C5 N1 Co1 120.1(2) . . ?
Co1 N5 H5 108.8 . . ?
C16 N5 Co1 107.9(2) . . ?
C16 N5 H5 108.8 . . ?
C17 N5 Co1 109.7(2) . . ?
C17 N5 H5 108.8 . . ?
C17 N5 C16 112.9(3) . . ?
C10 N3 Co1 105.1(2) . . ?
C10 N3 C12 107.1(3) . . ?
C12 N3 Co1 102.3(2) . . ?
C9 N3 Co1 121.3(2) . . ?
C9 N3 C10 110.9(3) . . ?
C9 N3 C12 109.0(3) . . ?
C11 N4 Co1 99.3(2) . . ?
C11 N4 C13 106.3(3) . . ?
C13 N4 Co1 107.5(2) . . ?
C14 N4 Co1 117.9(2) . . ?
C14 N4 C11 111.8(3) . . ?
C14 N4 C13 112.8(3) . . ?
Co1 N2 H2 107.7 . . ?
C6 N2 Co1 106.2(2) . . ?
C6 N2 H2 107.7 . . ?
C7 N2 Co1 117.1(2) . . ?
C7 N2 H2 107.7 . . ?
C7 N2 C6 110.1(3) . . ?
C18 N6 Co1 156.8(3) . . ?
N1 C1 C17 116.5(3) . . ?
N1 C1 C2 121.0(3) . . ?
C2 C1 C17 122.4(3) . . ?
N6 C18 Se1 178.6(3) . . ?
N1 C5 C6 115.4(3) . . ?
N1 C5 C4 120.9(4) . . ?
C4 C5 C6 123.7(3) . . ?
N4 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
N4 C11 C10 108.1(3) . . ?
H11A C11 H11B 108.4 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
N5 C16 H16A 109.0 . . ?
N5 C16 H16B 109.0 . . ?
N5 C16 C15 112.8(3) . . ?
H16A C16 H16B 107.8 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
N3 C10 C11 108.9(3) . . ?
N3 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N5 C17 C1 112.7(3) . . ?
N5 C17 H17A 109.1 . . ?
N5 C17 H17B 109.1 . . ?
C1 C17 H17A 109.1 . . ?
C1 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N4 C13 H13A 110.2 . . ?
N4 C13 H13B 110.2 . . ?
N4 C13 C12 107.6(3) . . ?
H13A C13 H13B 108.5 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 H2A 121.0 . . ?
N2 C6 C5 110.6(3) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N3 C12 C13 108.7(3) . . ?
N3 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N7 C19 Se2 178.0(5) . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
N2 C7 C8 113.3(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N3 C9 H9A 108.4 . . ?
N3 C9 H9B 108.4 . . ?
N3 C9 C8 115.6(3) . . ?
H9A C9 H9B 107.4 . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
N4 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
N4 C14 C15 113.3(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 C7 115.2(3) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C16 C15 C14 115.5(3) . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C17 -4.7(4) . . . . ?
Co1 N1 C1 C2 178.7(3) . . . . ?
Co1 N1 C5 C6 -2.6(4) . . . . ?
Co1 N1 C5 C4 179.2(3) . . . . ?
Co1 N5 C16 C15 -79.3(3) . . . . ?
Co1 N5 C17 C1 -24.8(4) . . . . ?
Co1 N3 C10 C11 40.1(3) . . . . ?
Co1 N3 C12 C13 -57.6(3) . . . . ?
Co1 N3 C9 C8 58.5(4) . . . . ?
Co1 N4 C11 C10 -54.9(3) . . . . ?
Co1 N4 C13 C12 33.6(3) . . . . ?
Co1 N4 C14 C15 60.4(4) . . . . ?
Co1 N2 C6 C5 -38.4(3) . . . . ?
Co1 N2 C7 C8 -64.0(4) . . . . ?
N1 C1 C17 N5 20.5(5) . . . . ?
N1 C1 C2 C3 1.4(6) . . . . ?
N1 C5 C6 N2 29.5(4) . . . . ?
N1 C5 C4 C3 2.8(6) . . . . ?
N5 C16 C15 C14 68.0(5) . . . . ?
N3 C9 C8 C7 -63.3(5) . . . . ?
N4 C11 C10 N3 11.5(4) . . . . ?
N4 C13 C12 N3 14.6(4) . . . . ?
N4 C14 C15 C16 -54.9(5) . . . . ?
N2 C7 C8 C9 67.6(5) . . . . ?
C1 N1 C5 C6 175.3(3) . . . . ?
C1 N1 C5 C4 -2.9(5) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C5 N1 C1 C17 177.3(3) . . . . ?
C5 N1 C1 C2 0.7(5) . . . . ?
C5 C4 C3 C2 -0.7(7) . . . . ?
C11 N4 C13 C12 -72.0(3) . . . . ?
C11 N4 C14 C15 174.5(3) . . . . ?
C16 N5 C17 C1 95.5(4) . . . . ?
C10 N3 C12 C13 52.7(4) . . . . ?
C10 N3 C9 C8 -65.6(4) . . . . ?
C17 N5 C16 C15 159.3(3) . . . . ?
C17 C1 C2 C3 -175.0(4) . . . . ?
C13 N4 C11 C10 56.5(4) . . . . ?
C13 N4 C14 C15 -65.8(4) . . . . ?
C2 C1 C17 N5 -163.0(4) . . . . ?
C6 N2 C7 C8 174.6(3) . . . . ?
C6 C5 C4 C3 -175.2(4) . . . . ?
C12 N3 C10 C11 -68.3(4) . . . . ?
C12 N3 C9 C8 176.8(4) . . . . ?
C7 N2 C6 C5 89.3(4) . . . . ?
C9 N3 C10 C11 172.9(3) . . . . ?
C9 N3 C12 C13 172.7(3) . . . . ?
C14 N4 C11 C10 180.0(3) . . . . ?
C14 N4 C13 C12 165.2(3) . . . . ?
C4 C5 C6 N2 -152.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
