# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 2344172'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_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         'C27 H35 Br Co N5 O2, Br'
_chemical_formula_sum            'C27 H35 Br2 Co N5 O2'
_chemical_formula_weight         680.35
_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                   9.5063(2)
_cell_length_b                   16.1542(6)
_cell_length_c                   19.9926(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.610(3)
_cell_angle_gamma                90
_cell_volume                     3055.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.6450
_cell_measurement_theta_min      3.5000
_shelx_estimated_absorpt_T_max   0.363
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    7.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37573
_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    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -10 -1 0.0954
1 -1 2 0.1217
0 -1 2 0.1125
-1 1 -1 0.1357
1 1 -2 0.1657
2 -1 1 0.1454
-6 0 3 0.1634
-1 -2 -12 0.0723
6 1 3 0.1691
0 10 1 0.0933
-6 2 3 0.1353
1 2 13 0.0855

_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.165
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33103
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.768
_diffrn_reflns_theta_min         3.524
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  29.00   0.50    1.62    --  -42.24  21.00  30.00  114
  2  ω    -24.00  21.00   0.50    1.62    --  -42.24  21.00  60.00   90
  3  ω    -35.00  24.00   0.50    1.62    --  -42.24  32.00 -60.00  118
  4  ω    -36.00  26.00   0.50    1.62    --  -42.24  32.00-120.00  124
  5  ω     58.00 103.00   0.50    1.62    --   43.81 146.00-111.00   90
  6  ω     71.00 109.00   0.50    1.62    --   43.81 138.00-180.00   76
  7  ω     87.00 115.00   0.50    6.47    --   95.94 146.00-111.00   56
  8  ω     96.00 162.00   0.50    6.47    --   95.94 117.00 -60.00  132
  9  ω    129.00 164.00   0.50    6.47    --   95.94  68.00  30.00   70
 10  ω    133.00 161.00   0.50    6.47    --   95.94  33.00 -60.00   56
 11  ω     94.00 121.00   0.50    6.47    --   95.94 124.00  82.00   54
 12  ω     85.00 149.00   0.50    6.47    --   95.94  96.00 120.00  128
 13  ω     86.00 163.00   0.50    6.47    --   95.94  33.00 120.00  154
 14  ω     86.00 125.00   0.50    6.47    --   95.94  68.00  30.00   78
 15  ω     83.00 127.00   0.50    6.47    --   95.94  33.00 -60.00   88
 16  ω     74.00 164.00   0.50    6.47    --   95.94  68.00-150.00  180
 17  ω     59.00 155.00   0.50    6.47    --   95.94 145.00 -60.00  192
 18  ω     32.00 110.00   0.50    1.62    --   43.81  54.00  60.00  156
 19  ω     36.00  99.00   0.50    1.62    --   43.81  21.00 -30.00  126
 20  ω     51.00 101.00   0.50    6.47    --   95.94 -77.00  90.00  100
 21  ω     55.00 124.00   0.50    6.47    --   95.94 -86.00   0.00  138
 22  ω     46.00  71.00   0.50    6.47    --   95.94-124.00   3.00   50
 23  ω     29.00  81.00   0.50    6.47    --   95.94-117.00  60.00  104
 24  ω     28.00  68.00   0.50    6.47    --   95.94 -59.00 120.00   80
 25  ω     29.00  55.00   0.50    6.47    --   95.94 -50.00  90.00   52
 26  ω     29.00  54.00   0.50    6.47    --   95.94 -50.00 120.00   50
 27  ω     22.00  54.00   0.50    1.62    --   43.81-124.00   3.00   64
 28  ω     24.00  82.00   0.50    6.47    --   95.94 -96.00   0.00  116
 29  ω     29.00  57.00   0.50    6.47    --   95.94 -50.00 -30.00   56
 30  ω     42.00  67.00   0.50    1.62    --   43.81-146.00-162.00   50
 31  ω    -27.00   6.00   0.50    1.62    --   43.81 -11.00  60.00   66
 32  ω     34.00 100.00   0.50    1.62    --   43.81  43.00 150.00  132
 33  ω    -25.00   0.00   0.50    1.62    --   43.81 -21.00 150.00   50
 34  ω    -45.00   7.00   0.50    1.62    --  -42.24  43.00  90.00  104
 35  ω    -57.00 -31.00   0.50    6.47    --  -94.38  50.00  60.00   52
 36  ω    -57.00 -29.00   0.50    6.47    --  -94.38  50.00  90.00   56
 37  ω    -57.00 -31.00   0.50    6.47    --  -94.38  50.00 150.00   52
 38  ω    -69.00 -29.00   0.50    6.47    --  -94.38  59.00 120.00   80
 39  ω    -74.00 -43.00   0.50    6.47    --  -94.38 124.00  82.00   62
 40  ω    -82.00 -50.00   0.50    6.47    --  -94.38  68.00  90.00   64
 41  ω    -66.00 -38.00   0.50    1.62    --  -42.24 124.00  82.00   56
 42  ω    -61.00 -32.00   0.50    1.62    --  -42.24 138.00  30.00   58
 43  ω    -72.00 -43.00   0.50    6.47    --  -94.38  77.00 -60.00   58
 44  ω    -57.00 -28.00   0.50    6.47    --  -94.38  50.00 -90.00   58
 45  ω    -81.00 -26.00   0.50    6.47    --  -94.38  68.00 -90.00  110
 46  ω    -57.00 -30.00   0.50    6.47    --  -94.38 117.00-120.00   54
 47  ω    -62.00 -33.00   0.50    6.47    --  -94.38 145.00-150.00   58
 48  ω    -97.00 -33.00   0.50    1.62    --  -42.24 138.00-150.00  128
 49  ω    -95.00 -38.00   0.50    6.47    --  -94.38 117.00-180.00  114
 50  ω   -104.00 -53.00   0.50    1.62    --  -42.24 146.00-111.00  102
 51  ω     18.00  83.00   0.50    1.62    --   43.81  77.00-150.00  130
 52  ω     30.00  94.00   0.50    6.47    --   95.94-145.00 150.00  128
 53  ω    -91.00 -62.00   0.50    1.62    --  -42.24-146.00-162.00   58
 54  ω   -103.00 -78.00   0.50    1.62    --  -42.24-138.00-150.00   50
 55  ω   -109.00 -84.00   0.50    1.62    --  -42.24-138.00 -90.00   50
 56  ω   -135.00-110.00   0.50    6.47    --  -94.38-146.00-162.00   50
 57  ω   -121.00 -96.00   0.50    6.47    --  -94.38-124.00   3.00   50
 58  ω    -95.00 -68.00   0.50    1.62    --  -42.24-138.00 120.00   54
 59  ω   -162.00 -80.00   0.50    6.47    --  -94.38 -86.00  60.00  164
 60  ω   -116.00 -54.00   0.50    6.47    --  -94.38  -8.00-150.00  124
 61  ω   -112.00 -46.00   0.50    6.47    --  -94.38 146.00-111.00  132
 62  ω   -120.00 -92.00   0.50    6.47    --  -94.38 139.00 -51.86   56
 63  ω   -127.00 -41.00   0.50    6.47    --  -94.38 145.00-120.00  172
 64  ω   -121.00 -71.00   0.50    6.47    --  -94.38 145.00-150.00  100
 65  ω   -123.00 -77.00   0.50    6.47    --  -94.38 139.00-171.09   92
 66  ω   -127.00 -99.00   0.50    6.47    --  -94.38 145.00   0.00   56
 67  ω   -110.00 -80.00   0.50    6.47    --  -94.38 117.00  90.00   60
 68  ω   -109.00 -56.00   0.50    6.47    --  -94.38 117.00 150.00  106
 69  ω    -69.00 -44.00   0.50    1.62    --  -42.24 138.00 150.00   50
 70  ω   -127.00 -99.00   0.50    6.47    --  -94.38 145.00 120.00   56
 71  ω   -171.00-139.00   0.50    6.47    --  -94.38  -8.00-150.00   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                4030
_reflns_number_total             5591
_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 1.5 (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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.037
_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)+(0.0895P)²+1.8689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C14(H14a,H14b), C16(H16a,H16b), C7(H7a,H7b), C15(H15a,H15b),
 C22(H22a,H22b), C8(H8a,H8b), C9(H9a,H9b), C13(H13a,H13b), C12(H12a,H12b),
 C10(H10a,H10b), C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C2(H2), C21(H21), C3(H3), C24(H24), C27(H27), C20(H20),
 C25(H25), C19(H19), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.58723(5) 0.62160(4) 0.50455(3) 0.0729(2) Uani 1 1 d . . . . .
Br2 Br -0.00024(7) 0.64760(6) 0.23892(4) 0.1001(3) Uani 1 1 d . . . . .
Co1 Co 0.43081(7) 0.62931(5) 0.60179(4) 0.0509(2) Uani 1 1 d . . . . .
N1 N 0.4719(3) 0.5181(2) 0.65008(19) 0.0524(9) Uani 1 1 d . . . . .
N2 N 0.6478(4) 0.6397(2) 0.6771(2) 0.0539(9) Uani 1 1 d . . . . .
N5 N 0.2382(4) 0.6341(3) 0.5317(2) 0.0593(10) Uani 1 1 d . . . . .
N4 N 0.4614(4) 0.7557(2) 0.6229(2) 0.0562(9) Uani 1 1 d . . . . .
N3 N 0.2366(4) 0.6009(2) 0.6635(2) 0.0562(9) Uani 1 1 d . . . . .
O1 O 0.6272(5) 0.6093(3) 0.8896(2) 0.0936(13) Uani 1 1 d . . . . .
O2 O 0.3296(6) 0.6152(3) 0.8750(2) 0.1020(15) Uani 1 1 d . . . . .
C1 C 0.3638(5) 0.4697(3) 0.6645(2) 0.0564(11) Uani 1 1 d . . . . .
C5 C 0.6056(4) 0.4946(3) 0.6696(2) 0.0558(11) Uani 1 1 d . . . . .
C17 C 0.5965(5) 0.7811(3) 0.6389(2) 0.0559(11) Uani 1 1 d . . . . .
C4 C 0.6349(5) 0.4185(3) 0.6976(3) 0.0659(13) Uani 1 1 d . . . . .
H4 H 0.7278 0.4026 0.7101 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7143(4) 0.5609(3) 0.6628(3) 0.0592(12) Uani 1 1 d . . . . .
H6A H 0.7969 0.5513 0.6943 0.071 Uiso 1 1 calc R U . . .
H6B H 0.7434 0.5610 0.6176 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2649(5) 0.6236(3) 0.7352(3) 0.0666(13) Uani 1 1 d . . . . .
H14A H 0.2884 0.6821 0.7372 0.080 Uiso 1 1 calc R U . . .
H14B H 0.3486 0.5937 0.7532 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1126(5) 0.6422(3) 0.5562(3) 0.0597(12) Uani 1 1 d . . . . .
C18 C 0.6311(6) 0.8633(3) 0.6426(3) 0.0676(13) Uani 1 1 d . . . . .
H18 H 0.7245 0.8794 0.6533 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3859(6) 0.3926(3) 0.6921(3) 0.0678(13) Uani 1 1 d . . . . .
H2 H 0.3101 0.3591 0.7006 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3628(5) 0.8142(3) 0.6116(3) 0.0663(13) Uani 1 1 d . . . . .
H21 H 0.2697 0.7977 0.6009 0.080 Uiso 1 1 calc R U . . .
C16 C 0.7082(4) 0.7153(3) 0.6509(3) 0.0611(12) Uani 1 1 d . . . . .
H16A H 0.7477 0.7030 0.6091 0.073 Uiso 1 1 calc R U . . .
H16B H 0.7839 0.7355 0.6828 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6261(5) 0.6477(3) 0.7496(3) 0.0612(12) Uani 1 1 d . . . . .
H7A H 0.5707 0.6005 0.7616 0.073 Uiso 1 1 calc R U . . .
H7B H 0.5693 0.6968 0.7547 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2223(5) 0.5110(3) 0.6521(3) 0.0634(12) Uani 1 1 d . . . . .
H15A H 0.1831 0.5008 0.6062 0.076 Uiso 1 1 calc R U . . .
H15B H 0.1580 0.4880 0.6820 0.076 Uiso 1 1 calc R U . . .
C22 C 0.1131(5) 0.6440(3) 0.6312(3) 0.0632(13) Uani 1 1 d . . . . .
H22A H 0.1137 0.7010 0.6465 0.076 Uiso 1 1 calc R U . . .
H22B H 0.0278 0.6178 0.6439 0.076 Uiso 1 1 calc R U . . .
C3 C 0.5237(6) 0.3656(3) 0.7071(3) 0.0740(15) Uani 1 1 d . . . . .
H3 H 0.5415 0.3123 0.7233 0.089 Uiso 1 1 calc R U . . .
C24 C -0.0129(5) 0.6496(4) 0.5143(3) 0.0720(14) Uani 1 1 d . . . . .
H24 H -0.0987 0.6557 0.5324 0.086 Uiso 1 1 calc R U . . .
C27 C 0.2391(6) 0.6312(4) 0.4646(3) 0.0752(16) Uani 1 1 d . . . . .
H27 H 0.3251 0.6241 0.4467 0.090 Uiso 1 1 calc R U . . .
C20 C 0.3910(6) 0.8970(3) 0.6150(3) 0.0744(15) Uani 1 1 d . . . . .
H20 H 0.3187 0.9355 0.6068 0.089 Uiso 1 1 calc R U . . .
C25 C -0.0082(6) 0.6478(4) 0.4464(3) 0.0787(16) Uani 1 1 d . . . . .
H25 H -0.0909 0.6531 0.4178 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7573(6) 0.6533(4) 0.8009(3) 0.0767(15) Uani 1 1 d . . . . .
H8A H 0.8080 0.6011 0.8023 0.092 Uiso 1 1 calc R U . . .
H8B H 0.8200 0.6963 0.7874 0.092 Uiso 1 1 calc R U . . .
C19 C 0.5269(6) 0.9220(3) 0.6306(3) 0.0745(15) Uani 1 1 d . . . . .
H19 H 0.5490 0.9781 0.6331 0.089 Uiso 1 1 calc R U . . .
C26 C 0.1175(6) 0.6384(4) 0.4208(3) 0.0827(17) Uani 1 1 d . . . . .
H26 H 0.1221 0.6367 0.3746 0.099 Uiso 1 1 calc R U . . .
C9 C 0.7128(8) 0.6729(4) 0.8696(3) 0.092(2) Uani 1 1 d . . . . .
H9A H 0.7957 0.6785 0.9017 0.110 Uiso 1 1 calc R U . . .
H9B H 0.6614 0.7248 0.8682 0.110 Uiso 1 1 calc R U . . .
C13 C 0.1524(7) 0.6092(5) 0.7818(3) 0.0892(18) Uani 1 1 d . . . . .
H13A H 0.0638 0.6333 0.7630 0.107 Uiso 1 1 calc R U . . .
H13B H 0.1382 0.5503 0.7875 0.107 Uiso 1 1 calc R U . . .
C12 C 0.1979(7) 0.6482(5) 0.8483(3) 0.099(2) Uani 1 1 d . . . . .
H12A H 0.2063 0.7076 0.8427 0.119 Uiso 1 1 calc R U . . .
H12B H 0.1274 0.6379 0.8792 0.119 Uiso 1 1 calc R U . . .
C10 C 0.5477(9) 0.6301(5) 0.9428(4) 0.106(2) Uani 1 1 d . . . . .
H10A H 0.6022 0.6681 0.9726 0.127 Uiso 1 1 calc R U . . .
H10B H 0.5320 0.5803 0.9682 0.127 Uiso 1 1 calc R U . . .
C11 C 0.4113(8) 0.6677(5) 0.9213(3) 0.101(2) Uani 1 1 d . . . . .
H11A H 0.3601 0.6775 0.9603 0.122 Uiso 1 1 calc R U . . .
H11B H 0.4261 0.7207 0.9002 0.122 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 2.5635(9) . ?
Co1 N1 2.059(4) . ?
Co1 N2 2.439(4) . ?
Co1 N5 2.196(4) . ?
Co1 N4 2.099(4) . ?
Co1 N3 2.364(4) . ?
N1 C1 1.344(6) . ?
N1 C5 1.347(5) . ?
N2 C6 1.463(6) . ?
N2 C16 1.468(6) . ?
N2 C7 1.488(6) . ?
N5 C23 1.340(6) . ?
N5 C27 1.344(7) . ?
N4 C17 1.357(5) . ?
N4 C21 1.335(6) . ?
N3 C14 1.478(6) . ?
N3 C15 1.475(6) . ?
N3 C22 1.459(6) . ?
O1 C9 1.393(7) . ?
O1 C10 1.403(8) . ?
O2 C12 1.416(8) . ?
O2 C11 1.429(8) . ?
C1 C2 1.371(7) . ?
C1 C15 1.500(6) . ?
C5 C4 1.368(7) . ?
C5 C6 1.504(6) . ?
C17 C18 1.367(7) . ?
C17 C16 1.505(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.504(8) . ?
C23 C22 1.500(7) . ?
C23 C24 1.394(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.363(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.538(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C3 H3 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.363(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.384(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.361(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.511(9) . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.495(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.458(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 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
N1 Co1 Br1 102.46(10) . . ?
N1 Co1 N2 70.15(13) . . ?
N1 Co1 N5 116.00(15) . . ?
N1 Co1 N4 137.57(15) . . ?
N1 Co1 N3 73.02(14) . . ?
N2 Co1 Br1 87.33(10) . . ?
N5 Co1 Br1 91.56(11) . . ?
N5 Co1 N2 173.83(14) . . ?
N5 Co1 N3 72.23(14) . . ?
N4 Co1 Br1 96.93(11) . . ?
N4 Co1 N2 73.52(13) . . ?
N4 Co1 N5 100.62(15) . . ?
N4 Co1 N3 100.56(14) . . ?
N3 Co1 Br1 158.00(10) . . ?
N3 Co1 N2 110.34(14) . . ?
C1 N1 Co1 119.6(3) . . ?
C1 N1 C5 119.6(4) . . ?
C5 N1 Co1 120.8(3) . . ?
C6 N2 Co1 100.0(3) . . ?
C6 N2 C16 117.6(4) . . ?
C6 N2 C7 111.7(4) . . ?
C16 N2 Co1 100.0(3) . . ?
C16 N2 C7 111.9(4) . . ?
C7 N2 Co1 114.7(3) . . ?
C23 N5 Co1 119.2(3) . . ?
C23 N5 C27 117.4(4) . . ?
C27 N5 Co1 123.3(3) . . ?
C17 N4 Co1 116.8(3) . . ?
C21 N4 Co1 125.0(3) . . ?
C21 N4 C17 117.2(4) . . ?
C14 N3 Co1 112.4(3) . . ?
C15 N3 Co1 100.0(3) . . ?
C15 N3 C14 113.6(4) . . ?
C22 N3 Co1 108.1(3) . . ?
C22 N3 C14 112.0(4) . . ?
C22 N3 C15 110.0(4) . . ?
C9 O1 C10 114.5(5) . . ?
C12 O2 C11 115.2(5) . . ?
N1 C1 C2 121.6(4) . . ?
N1 C1 C15 113.5(4) . . ?
C2 C1 C15 124.7(4) . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 114.3(4) . . ?
C4 C5 C6 124.2(4) . . ?
N4 C17 C18 121.6(4) . . ?
N4 C17 C16 117.4(4) . . ?
C18 C17 C16 121.0(4) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
N2 C6 C5 106.7(3) . . ?
N2 C6 H6A 110.4 . . ?
N2 C6 H6B 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
N3 C14 H14A 107.5 . . ?
N3 C14 H14B 107.5 . . ?
N3 C14 C13 119.3(4) . . ?
H14A C14 H14B 107.0 . . ?
C13 C14 H14A 107.5 . . ?
C13 C14 H14B 107.5 . . ?
N5 C23 C22 116.8(4) . . ?
N5 C23 C24 122.0(5) . . ?
C24 C23 C22 121.2(4) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(5) . . ?
C3 C2 H2 120.7 . . ?
N4 C21 H21 118.1 . . ?
N4 C21 C20 123.7(5) . . ?
C20 C21 H21 118.1 . . ?
N2 C16 C17 110.5(4) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N2 C7 H7A 107.7 . . ?
N2 C7 H7B 107.7 . . ?
N2 C7 C8 118.2(4) . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
N3 C15 C1 110.1(4) . . ?
N3 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C1 C15 H15A 109.6 . . ?
C1 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N3 C22 C23 111.0(4) . . ?
N3 C22 H22A 109.4 . . ?
N3 C22 H22B 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24 120.4 . . ?
N5 C27 H27 118.6 . . ?
N5 C27 C26 122.8(5) . . ?
C26 C27 H27 118.6 . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.7(5) . . ?
C19 C20 H20 120.6 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.8(5) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
C27 C26 H26 120.5 . . ?
C25 C26 C27 118.9(6) . . ?
C25 C26 H26 120.5 . . ?
O1 C9 C8 109.3(5) . . ?
O1 C9 H9A 109.8 . . ?
O1 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C12 C13 C14 108.9(6) . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
O2 C12 C13 110.2(5) . . ?
O2 C12 H12A 109.6 . . ?
O2 C12 H12B 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O1 C10 H10A 108.8 . . ?
O1 C10 H10B 108.8 . . ?
O1 C10 C11 114.0(6) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
O2 C11 C10 110.8(6) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?

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 175.2(4) . . . . ?
Co1 N1 C1 C15 -9.0(5) . . . . ?
Co1 N1 C5 C4 -175.5(4) . . . . ?
Co1 N1 C5 C6 8.9(5) . . . . ?
Co1 N2 C6 C5 -51.2(4) . . . . ?
Co1 N2 C16 C17 45.1(4) . . . . ?
Co1 N2 C7 C8 179.1(4) . . . . ?
Co1 N5 C23 C22 -2.3(6) . . . . ?
Co1 N5 C23 C24 176.9(4) . . . . ?
Co1 N5 C27 C26 -176.8(5) . . . . ?
Co1 N4 C17 C18 169.0(4) . . . . ?
Co1 N4 C17 C16 -9.6(5) . . . . ?
Co1 N4 C21 C20 -168.4(4) . . . . ?
Co1 N3 C14 C13 -179.7(4) . . . . ?
Co1 N3 C15 C1 47.8(4) . . . . ?
Co1 N3 C22 C23 37.6(5) . . . . ?
N1 C1 C2 C3 1.9(8) . . . . ?
N1 C1 C15 N3 -31.2(6) . . . . ?
N1 C5 C4 C3 -1.3(8) . . . . ?
N1 C5 C6 N2 34.5(5) . . . . ?
N2 C7 C8 C9 172.2(5) . . . . ?
N5 C23 C22 N3 -25.5(6) . . . . ?
N5 C23 C24 C25 0.7(8) . . . . ?
N5 C27 C26 C25 -0.7(10) . . . . ?
N4 C17 C18 C19 0.6(8) . . . . ?
N4 C17 C16 N2 -29.6(6) . . . . ?
N4 C21 C20 C19 0.1(9) . . . . ?
N3 C14 C13 C12 -171.8(5) . . . . ?
O1 C10 C11 O2 56.0(9) . . . . ?
C1 N1 C5 C4 7.0(7) . . . . ?
C1 N1 C5 C6 -168.6(4) . . . . ?
C1 C2 C3 C4 3.8(9) . . . . ?
C5 N1 C1 C2 -7.3(7) . . . . ?
C5 N1 C1 C15 168.5(4) . . . . ?
C5 C4 C3 C2 -4.1(8) . . . . ?
C17 N4 C21 C20 0.4(8) . . . . ?
C17 C18 C19 C20 -0.2(9) . . . . ?
C4 C5 C6 N2 -140.9(5) . . . . ?
C6 N2 C16 C17 152.0(4) . . . . ?
C6 N2 C7 C8 66.2(6) . . . . ?
C6 C5 C4 C3 173.8(5) . . . . ?
C14 N3 C15 C1 -72.2(5) . . . . ?
C14 N3 C22 C23 161.9(4) . . . . ?
C14 C13 C12 O2 -57.6(8) . . . . ?
C23 N5 C27 C26 1.8(8) . . . . ?
C23 C24 C25 C26 0.4(9) . . . . ?
C18 C17 C16 N2 151.8(5) . . . . ?
C2 C1 C15 N3 144.5(5) . . . . ?
C21 N4 C17 C18 -0.7(7) . . . . ?
C21 N4 C17 C16 -179.3(4) . . . . ?
C21 C20 C19 C18 -0.2(9) . . . . ?
C16 N2 C6 C5 -158.1(4) . . . . ?
C16 N2 C7 C8 -68.0(6) . . . . ?
C16 C17 C18 C19 179.2(5) . . . . ?
C7 N2 C6 C5 70.6(5) . . . . ?
C7 N2 C16 C17 -76.7(5) . . . . ?
C7 C8 C9 O1 61.6(7) . . . . ?
C15 N3 C14 C13 -67.0(6) . . . . ?
C15 N3 C22 C23 -70.8(5) . . . . ?
C15 C1 C2 C3 -173.5(5) . . . . ?
C22 N3 C14 C13 58.4(7) . . . . ?
C22 N3 C15 C1 161.4(4) . . . . ?
C22 C23 C24 C25 179.8(5) . . . . ?
C24 C23 C22 N3 155.3(5) . . . . ?
C24 C25 C26 C27 -0.4(10) . . . . ?
C27 N5 C23 C22 179.0(5) . . . . ?
C27 N5 C23 C24 -1.8(8) . . . . ?
C9 O1 C10 C11 87.8(8) . . . . ?
C12 O2 C11 C10 -176.8(6) . . . . ?
C10 O1 C9 C8 -163.0(6) . . . . ?
C11 O2 C12 C13 155.3(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 204.7 34.3 '2 CH3OH'
2 0.000 0.500 1.000 204.7 34.3 '2 CH3OH'

_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_04
_database_code_depnum_ccdc_archive 'CCDC 2344175'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_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         'C28 H35 Co N6 O2 S, C N S'
_chemical_formula_sum            'C29 H35 Co N7 O2 S2'
_chemical_formula_weight         636.69
_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'
O O 0.0492 0.0322 '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      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                   9.4553(3)
_cell_length_b                   9.5655(3)
_cell_length_c                   18.0521(5)
_cell_angle_alpha                84.509(2)
_cell_angle_beta                 85.684(2)
_cell_angle_gamma                69.475(3)
_cell_volume                     1520.53(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6450
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      68.1200
_cell_measurement_theta_min      4.9220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61266
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14621
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.367
_diffrn_reflns_theta_min         4.927
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -52.00   0.50    3.00    --  -41.99 144.00  20.00   78
  2  ω    -78.00 -21.00   0.50    3.00    --  -41.99 126.00-148.00  114
  3  ω   -100.00 -62.00   0.50    3.00    --  -41.99-144.00 -34.00   76
  4  ω     34.00  69.00   0.50    3.00    --   43.55-126.00 134.00   70
  5  ω     64.00  90.00   0.50    3.00    --   43.55-144.00 -34.00   52
  6  ω     65.00 107.00   0.50    3.00    --   43.55 144.00  20.00   84
  7  ω   -135.00-110.00   0.50   14.00    --  -94.76-144.00 -34.00   50
  8  ω   -105.00 -64.00   0.50   14.00    --  -94.76 126.00-148.00   82
  9  ω   -141.00-116.00   0.50   14.00    --  -94.76-126.00 134.00   50
 10  ω   -105.00 -80.00   0.50   14.00    --  -94.76 144.00  20.00   50
 11  ω     75.00 101.00   0.50   14.00    --   96.32-144.00 -34.00   52
 12  ω     47.00  72.00   0.50   14.00    --   96.32-126.00 134.00   50
 13  ω    103.00 129.00   0.50   14.00    --   96.32 144.00  20.00   52
 14  ω     85.00 151.00   0.50   14.00    --   96.32 126.00-148.00  132
 15  ω   -101.00 -60.00   0.50    3.00    --  -41.99 -65.00  90.00   82
 16  ω   -109.00 -65.00   0.50    3.00    --  -41.99-138.00-120.00   88
 17  ω    -25.00   1.00   0.50    3.00    --  -41.99  11.00-180.00   52
 18  ω      4.00  31.00   0.50    3.00    --  -41.99  11.00-180.00   54
 19  ω    -57.00 -22.00   0.50    3.00    --  -41.99 -65.00  90.00   70
 20  ω    -31.00  -5.00   0.50    3.00    --  -41.99  43.00-120.00   52
 21  ω    -62.00 -14.00   0.50    3.00    --  -41.99  65.00  30.00   96
 22  ω     60.00 107.00   0.50    3.00    --   43.55  77.00-150.00   94
 23  ω    -15.00  11.00   0.50    3.00    --   43.55 -21.00-180.00   52
 24  ω     29.00  56.00   0.50    3.00    --   43.55  77.00-150.00   54
 25  ω     28.00 100.00   0.50    3.00    --   43.55  54.00-180.00  144
 26  ω     68.00  98.00   0.50    3.00    --   43.55 138.00  60.00   60
 27  ω    -22.00   5.00   0.50    3.00    --   43.55 -21.00 120.00   54
 28  ω    -19.00  39.00   0.50    3.00    --   43.55 -43.00 -30.00  116
 29  ω    -10.00  15.00   0.50    3.00    --   43.55 -11.00-120.00   50
 30  ω     68.00  93.00   0.50    3.00    --   43.55 138.00-180.00   50
 31  ω    -68.00 -42.00   0.50   14.00    --  -94.76  59.00-120.00   52
 32  ω    -54.00 -28.00   0.50   14.00    --  -94.76  50.00   0.00   52
 33  ω    -57.00 -32.00   0.50   14.00    --  -94.76  50.00  60.00   50
 34  ω    -53.00 -28.00   0.50   14.00    --  -94.76  50.00 -90.00   50
 35  ω   -156.00 -78.00   0.50   14.00    --  -94.76 -59.00  30.00  156
 36  ω    -56.00 -30.00   0.50   14.00    --  -94.76  50.00 -30.00   52
 37  ω    -68.00 -30.00   0.50   14.00    --  -94.76  59.00 -90.00   76
 38  ω   -114.00 -31.00   0.50   14.00    --  -94.76 144.00   0.00  166
 39  ω   -109.00 -31.00   0.50   14.00    --  -94.76 117.00   0.00  156
 40  ω    -53.00 -28.00   0.50   14.00    --  -94.76  50.00  90.00   50
 41  ω    -65.00 -31.00   0.50   14.00    --  -94.76  59.00  30.00   68
 42  ω     51.00  81.00   0.50   14.00    --   96.32 -68.00 -30.00   60
 43  ω     61.00 110.00   0.50   14.00    --   96.32-117.00 -30.00   98
 44  ω     31.00  57.00   0.50   14.00    --   96.32-117.00 -30.00   52
 45  ω     77.00 148.00   0.50   14.00    --   96.32  50.00-150.00  142
 46  ω     28.00  53.00   0.50   14.00    --   96.32 -59.00 150.00   50
 47  ω     35.00  88.00   0.50   14.00    --   96.32 -77.00 120.00  106
 48  ω     83.00 132.00   0.50   14.00    --   96.32  33.00   0.00   98
 49  ω     31.00  66.00   0.50   14.00    --   96.32 -59.00-120.00   70
 50  ω    108.00 134.00   0.50   14.00    --   96.32  42.00 120.00   52
 51  ω     92.00 125.00   0.50   14.00    --   96.32 -86.00 120.00   66
 52  ω     48.00  81.00   0.50   14.00    --   96.32 -68.00 150.00   66
 53  ω     81.00 106.00   0.50   14.00    --   96.32  42.00 120.00   50
 54  ω     81.00 149.00   0.50   14.00    --   96.32  25.00 -30.00  136
 55  ω     31.00 110.00   0.50   14.00    --   96.32-117.00 150.00  158
 56  ω     83.00 158.00   0.50   14.00    --   96.32  33.00 -90.00  150
 57  ω     85.00 145.00   0.50   14.00    --   96.32  96.00 -90.00  120
 58  ω    134.00 160.00   0.50   14.00    --   96.32  25.00  30.00   52
 59  ω     32.00  57.00   0.50   14.00    --   96.32 -50.00-180.00   50
 60  ω     30.00  55.00   0.50   14.00    --   96.32 -50.00 -30.00   50
 61  ω     28.00  63.00   0.50   14.00    --   96.32 -59.00 -60.00   70
 62  ω     82.00 117.00   0.50   14.00    --   96.32  25.00  30.00   70
 63  ω     30.00  57.00   0.50   14.00    --   96.32 -50.00 120.00   54
 64  ω     44.00 102.00   0.50   14.00    --   96.32 -86.00 -60.00  116
 65  ω     89.00 127.00   0.50   14.00    --   96.32  25.00-180.00   76
;
_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                4906
_reflns_number_total             5523
_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 1.171.42.57a (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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.028
_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)+(0.0947P)²+1.7622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S2A) = Uanis(C29A) = Uanis(N7A)
Uanis(N7B) = Uanis(C29B) = Uanis(S2B)
3. Rigid body (RIGU) restrains
 C29A, N7A, S2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29B, N7B, S2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13A, C12, O2A, O2, C12A, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H11C)=Sof(H11D)=Sof(H14C)=Sof(H14D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=
 Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(O2A)=1-FVAR(1)
 Sof(O2)=Sof(H11A)=Sof(H11B)=Sof(H14A)=Sof(H14B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=FVAR(1)
 Sof(C29A)=Sof(N7A)=Sof(S2A)=1-FVAR(2)
 Sof(C29B)=Sof(N7B)=Sof(S2B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C16(H16A,H16B), C8(H8A,H8B), C22(H22A,H22B), C9(H9A,
 H9B), C15(H15A,H15B), C11(H11A,H11B), C11(H11C,H11D), C10(H10A,H10B), C14(H14A,
 H14B), C14(H14C,H14D), C12(H12A,H12B), C13(H13A,H13B), C13A(H13C,H13D),
 C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C21(H21), C18(H18), C27(H27), C19(H19), C20(H20),
 C24(H24), C26(H26), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38434(6) 0.59550(6) 0.72297(3) 0.02750(18) Uani 1 1 d . . . . .
S1 S -0.01944(11) 0.47639(12) 0.63569(6) 0.0432(3) Uani 1 1 d . . . . .
O1 O 0.9086(3) 0.2895(3) 0.89223(16) 0.0441(7) Uani 1 1 d . . . . .
N1 N 0.3707(3) 0.5571(3) 0.83704(15) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.5457(3) 0.3486(3) 0.75431(16) 0.0291(6) Uani 1 1 d . . . . .
N5 N 0.2331(4) 0.8137(3) 0.67652(17) 0.0379(7) Uani 1 1 d . . . . .
N4 N 0.5410(3) 0.5371(4) 0.63312(16) 0.0329(7) Uani 1 1 d . . . . .
O2 O 0.8591(8) 0.6060(7) 0.8792(3) 0.0410(13) Uani 0.773(11) 1 d . U P A 1
N6 N 0.2372(3) 0.4946(4) 0.69506(17) 0.0346(7) Uani 1 1 d . . . . .
N3 N 0.4459(4) 0.7821(4) 0.7732(2) 0.0434(8) Uani 1 1 d . . . . .
C5 C 0.3944(4) 0.4175(4) 0.8678(2) 0.0291(7) Uani 1 1 d . . . . .
C4 C 0.3715(4) 0.3909(4) 0.9433(2) 0.0318(7) Uani 1 1 d . . . . .
H4 H 0.3876 0.2920 0.9646 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6000(4) 0.3903(4) 0.6226(2) 0.0330(8) Uani 1 1 d . . . . .
C6 C 0.4536(4) 0.2974(4) 0.8127(2) 0.0311(7) Uani 1 1 d . . . . .
H6A H 0.5158 0.2017 0.8382 0.037 Uiso 1 1 calc R U . . .
H6B H 0.3683 0.2817 0.7904 0.037 Uiso 1 1 calc R U . . .
C1 C 0.3347(4) 0.6720(4) 0.8803(2) 0.0326(8) Uani 1 1 d . . . . .
C7 C 0.6925(4) 0.3419(4) 0.7818(2) 0.0305(7) Uani 1 1 d . . . . .
H7A H 0.6705 0.4013 0.8259 0.037 Uiso 1 1 calc R U . . .
H7B H 0.7408 0.3924 0.7428 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3244(4) 0.5112(4) 0.9879(2) 0.0337(8) Uani 1 1 d . . . . .
H3 H 0.3027 0.4962 1.0397 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3094(4) 0.6527(4) 0.9562(2) 0.0350(8) Uani 1 1 d . . . . .
H2 H 0.2822 0.7353 0.9862 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5647(4) 0.2843(4) 0.6821(2) 0.0345(8) Uani 1 1 d . . . . .
H16A H 0.4708 0.2682 0.6710 0.041 Uiso 1 1 calc R U . . .
H16B H 0.6481 0.1864 0.6835 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1305(4) 0.4842(4) 0.67113(19) 0.0331(8) Uani 1 1 d . . . . .
C21 C 0.5706(5) 0.6352(5) 0.5817(2) 0.0411(9) Uani 1 1 d . . . . .
H21 H 0.5263 0.7390 0.5887 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2753(5) 0.9334(4) 0.6786(2) 0.0426(9) Uani 1 1 d . . . . .
C18 C 0.6911(4) 0.3390(5) 0.5596(2) 0.0395(9) Uani 1 1 d . . . . .
H18 H 0.7311 0.2350 0.5524 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1088(5) 0.8313(5) 0.6394(2) 0.0470(10) Uani 1 1 d . . . . .
H27 H 0.0764 0.7480 0.6390 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8076(4) 0.1889(4) 0.8031(2) 0.0415(9) Uani 1 1 d . . . . .
H8A H 0.7644 0.1374 0.8440 0.050 Uiso 1 1 calc R U . . .
H8B H 0.8328 0.1269 0.7598 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4134(5) 0.9119(5) 0.7202(2) 0.0462(10) Uani 1 1 d . . . . .
H22A H 0.5008 0.8992 0.6845 0.055 Uiso 1 1 calc R U . . .
H22B H 0.3979 1.0021 0.7470 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7226(5) 0.4413(5) 0.5076(2) 0.0449(10) Uani 1 1 d . . . . .
H19 H 0.7852 0.4082 0.4645 0.054 Uiso 1 1 calc R U . . .
C20 C 0.6629(5) 0.5910(6) 0.5188(2) 0.0469(10) Uani 1 1 d . . . . .
H20 H 0.6844 0.6628 0.4841 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9492(4) 0.2071(5) 0.8279(2) 0.0446(10) Uani 1 1 d . . . . .
H9A H 1.0267 0.1078 0.8396 0.054 Uiso 1 1 calc R U . . .
H9B H 0.9913 0.2613 0.7878 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3358(5) 0.8147(5) 0.8384(2) 0.0447(10) Uani 1 1 d . . . . .
H15A H 0.2334 0.8727 0.8210 0.054 Uiso 1 1 calc R U . . .
H15B H 0.3638 0.8760 0.8719 0.054 Uiso 1 1 calc R U . . .
C11 C 1.0076(5) 0.4931(6) 0.8705(3) 0.0496(11) Uani 1 1 d . . . . .
H11A H 1.0845 0.5298 0.8875 0.060 Uiso 0.773(11) 1 calc R U P A 1
H11B H 1.0306 0.4743 0.8172 0.060 Uiso 0.773(11) 1 calc R U P A 1
H11C H 1.0446 0.5545 0.8999 0.060 Uiso 0.227(11) 1 calc R U P A 2
H11D H 1.0714 0.4715 0.8240 0.060 Uiso 0.227(11) 1 calc R U P A 2
C10 C 1.0147(5) 0.3513(5) 0.9142(3) 0.0483(10) Uani 1 1 d . . . . .
H10A H 1.1180 0.2773 0.9082 0.058 Uiso 1 1 calc R U . . .
H10B H 0.9952 0.3702 0.9676 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1943(6) 1.0707(5) 0.6429(3) 0.0550(12) Uani 1 1 d . . . . .
H24 H 0.2245 1.1547 0.6461 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0265(6) 0.9642(5) 0.6021(3) 0.0624(14) Uani 1 1 d . . . . .
H26 H -0.0598 0.9719 0.5761 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0723(7) 1.0857(5) 0.6035(3) 0.0662(15) Uani 1 1 d . . . . .
H25 H 0.0195 1.1783 0.5773 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6088(6) 0.7222(6) 0.7911(3) 0.0664(15) Uani 1 1 d . . . . .
H14A H 0.6244 0.6326 0.8263 0.080 Uiso 0.773(11) 1 calc R U P A 1
H14B H 0.6685 0.6879 0.7447 0.080 Uiso 0.773(11) 1 calc R U P A 1
H14C H 0.6069 0.7339 0.8451 0.080 Uiso 0.227(11) 1 calc R U P A 2
H14D H 0.6382 0.6132 0.7867 0.080 Uiso 0.227(11) 1 calc R U P A 2
C12 C 0.8426(9) 0.7392(9) 0.8342(5) 0.0467(18) Uani 0.773(11) 1 d . U P A 1
H12A H 0.8971 0.7157 0.7854 0.056 Uiso 0.773(11) 1 calc R U P A 1
H12B H 0.8853 0.8030 0.8586 0.056 Uiso 0.773(11) 1 calc R U P A 1
C13 C 0.6738(7) 0.8212(6) 0.8233(3) 0.0492(17) Uani 0.773(11) 1 d . U P A 1
H13A H 0.6213 0.8517 0.8718 0.059 Uiso 0.773(11) 1 calc R U P A 1
H13B H 0.6593 0.9126 0.7896 0.059 Uiso 0.773(11) 1 calc R U P A 1
C29A C 0.470(2) 0.9983(17) 0.9960(11) 0.0742(14) Uani 0.484(3) 1 d . U P B 3
N7A N 0.331(4) 1.023(2) 0.9953(14) 0.0742(14) Uani 0.484(3) 1 d . U P B 3
S2A S 0.6376(10) 0.9965(6) 0.9913(4) 0.0742(14) Uani 0.484(3) 1 d . U P B 3
C29B C 0.524(3) 0.996(2) 0.5102(8) 0.0862(15) Uani 0.516(3) 1 d . U P B 3
N7B N 0.656(2) 0.9714(15) 0.5603(9) 0.0862(15) Uani 0.516(3) 1 d . U P B 3
S2B S 0.4116(6) 0.9829(4) 0.4532(2) 0.0862(15) Uani 0.516(3) 1 d . U P B 3
C13A C 0.7178(18) 0.750(2) 0.7669(9) 0.036(5) Uani 0.227(11) 1 d . U P A 2
H13C H 0.6860 0.8602 0.7579 0.044 Uiso 0.227(11) 1 calc R U P A 2
H13D H 0.7448 0.7084 0.7176 0.044 Uiso 0.227(11) 1 calc R U P A 2
C12A C 0.859(3) 0.701(3) 0.8080(13) 0.034(5) Uani 0.227(11) 1 d . U P A 2
H12C H 0.9474 0.6807 0.7725 0.041 Uiso 0.227(11) 1 calc R U P A 2
H12D H 0.8586 0.7804 0.8394 0.041 Uiso 0.227(11) 1 calc R U P A 2
O2A O 0.868(3) 0.564(2) 0.8550(12) 0.041(5) Uani 0.227(11) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.059(3) . ?
Co1 N2 2.361(3) . ?
Co1 N5 2.204(3) . ?
Co1 N4 2.090(3) . ?
Co1 N6 2.064(3) . ?
Co1 N3 2.338(4) . ?
S1 C28 1.627(4) . ?
O1 C9 1.419(5) . ?
O1 C10 1.426(5) . ?
N1 C5 1.345(4) . ?
N1 C1 1.340(5) . ?
N2 C6 1.473(4) . ?
N2 C7 1.487(5) . ?
N2 C16 1.467(4) . ?
N5 C23 1.343(6) . ?
N5 C27 1.348(6) . ?
N4 C17 1.344(5) . ?
N4 C21 1.341(5) . ?
O2 C11 1.449(8) . ?
O2 C12 1.412(8) . ?
N6 C28 1.165(5) . ?
N3 C22 1.448(5) . ?
N3 C15 1.492(6) . ?
N3 C14 1.492(6) . ?
C5 C4 1.379(5) . ?
C5 C6 1.518(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(5) . ?
C17 C16 1.506(5) . ?
C17 C18 1.393(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1 C2 1.379(5) . ?
C1 C15 1.499(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(6) . ?
C2 H2 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C20 1.383(6) . ?
C23 C22 1.497(6) . ?
C23 C24 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.377(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.372(7) . ?
C20 H20 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C10 1.485(7) . ?
C11 O2A 1.30(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.358(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.377(8) . ?
C25 H25 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C13 1.475(8) . ?
C14 C13A 1.194(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C29A C29A 0.62(3) 2_677 ?
C29A N7A 1.84(4) 2_677 ?
C29A N7A 1.25(4) . ?
C29A S2A 1.58(2) . ?
C29A S2A 1.01(2) 2_677 ?
N7A C29A 1.84(4) 2_677 ?
N7A S2A 0.38(3) 2_677 ?
S2A C29A 1.01(2) 2_677 ?
S2A N7A 0.38(3) 2_677 ?
C29B C29B 0.58(3) 2_676 ?
C29B N7B 1.53(2) . ?
C29B S2B 1.012(16) 2_676 ?
C29B S2B 1.575(18) . ?
N7B S2B 0.680(17) 2_676 ?
S2B C29B 1.012(16) 2_676 ?
S2B N7B 0.680(17) 2_676 ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C12A 1.48(3) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A O2A 1.47(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 72.13(10) . . ?
N1 Co1 N5 116.04(11) . . ?
N1 Co1 N4 140.03(12) . . ?
N1 Co1 N6 99.00(12) . . ?
N1 Co1 N3 73.31(12) . . ?
N5 Co1 N2 171.06(11) . . ?
N5 Co1 N3 72.29(12) . . ?
N4 Co1 N2 74.13(11) . . ?
N4 Co1 N5 99.46(12) . . ?
N4 Co1 N3 102.84(12) . . ?
N6 Co1 N2 84.67(12) . . ?
N6 Co1 N5 90.24(13) . . ?
N6 Co1 N4 98.58(12) . . ?
N6 Co1 N3 154.20(13) . . ?
N3 Co1 N2 114.87(11) . . ?
C9 O1 C10 116.8(3) . . ?
C5 N1 Co1 119.9(2) . . ?
C1 N1 Co1 119.8(2) . . ?
C1 N1 C5 120.2(3) . . ?
C6 N2 Co1 101.6(2) . . ?
C6 N2 C7 112.1(3) . . ?
C7 N2 Co1 112.9(2) . . ?
C16 N2 Co1 100.5(2) . . ?
C16 N2 C6 116.8(3) . . ?
C16 N2 C7 111.9(3) . . ?
C23 N5 Co1 118.1(3) . . ?
C23 N5 C27 117.8(3) . . ?
C27 N5 Co1 123.7(3) . . ?
C17 N4 Co1 115.7(2) . . ?
C21 N4 Co1 124.7(3) . . ?
C21 N4 C17 119.0(3) . . ?
C12 O2 C11 113.0(6) . . ?
C28 N6 Co1 158.2(3) . . ?
C22 N3 Co1 109.2(3) . . ?
C22 N3 C15 110.2(3) . . ?
C22 N3 C14 111.4(3) . . ?
C15 N3 Co1 100.6(2) . . ?
C14 N3 Co1 109.1(3) . . ?
C14 N3 C15 115.7(4) . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 125.0(3) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C3 C4 H4 120.6 . . ?
N4 C17 C16 117.2(3) . . ?
N4 C17 C18 121.1(4) . . ?
C18 C17 C16 121.7(3) . . ?
N2 C6 C5 107.7(3) . . ?
N2 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N1 C1 C2 121.3(3) . . ?
N1 C1 C15 113.1(3) . . ?
C2 C1 C15 125.5(3) . . ?
N2 C7 H7A 107.8 . . ?
N2 C7 H7B 107.8 . . ?
N2 C7 C8 118.2(3) . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
N2 C16 C17 108.9(3) . . ?
N2 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N6 C28 S1 177.6(4) . . ?
N4 C21 H21 118.7 . . ?
N4 C21 C20 122.6(4) . . ?
C20 C21 H21 118.7 . . ?
N5 C23 C22 117.1(3) . . ?
N5 C23 C24 121.0(4) . . ?
C24 C23 C22 121.9(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
N5 C27 H27 118.4 . . ?
N5 C27 C26 123.2(5) . . ?
C26 C27 H27 118.4 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.6(3) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
N3 C22 C23 111.3(4) . . ?
N3 C22 H22A 109.4 . . ?
N3 C22 H22B 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C21 C20 H20 120.7 . . ?
C19 C20 C21 118.6(4) . . ?
C19 C20 H20 120.7 . . ?
O1 C9 C8 107.5(3) . . ?
O1 C9 H9A 110.2 . . ?
O1 C9 H9B 110.2 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N3 C15 C1 110.5(3) . . ?
N3 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C1 C15 H15A 109.6 . . ?
C1 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 C10 110.8(4) . . ?
H11A C11 H11B 108.1 . . ?
H11C C11 H11D 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 110.2 . . ?
C10 C11 H11D 110.2 . . ?
O2A C11 H11C 110.2 . . ?
O2A C11 H11D 110.2 . . ?
O2A C11 C10 107.5(10) . . ?
O1 C10 C11 113.0(4) . . ?
O1 C10 H10A 109.0 . . ?
O1 C10 H10B 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C27 C26 H26 120.8 . . ?
C27 C26 C25 118.5(5) . . ?
C25 C26 H26 120.8 . . ?
C24 C25 C26 118.8(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N3 C14 H14A 107.6 . . ?
N3 C14 H14B 107.6 . . ?
N3 C14 H14C 103.7 . . ?
N3 C14 H14D 103.7 . . ?
H14A C14 H14B 107.1 . . ?
H14C C14 H14D 105.3 . . ?
C13 C14 N3 118.8(5) . . ?
C13 C14 H14A 107.6 . . ?
C13 C14 H14B 107.6 . . ?
C13A C14 N3 134.0(9) . . ?
C13A C14 H14C 103.7 . . ?
C13A C14 H14D 103.7 . . ?
O2 C12 H12A 110.1 . . ?
O2 C12 H12B 110.1 . . ?
O2 C12 C13 108.0(6) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
C14 C13 C12 109.9(5) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C29A C29A N7A 13(3) 2_677 2_677 ?
C29A C29A N7A 161(5) 2_677 . ?
C29A C29A S2A 152(5) 2_677 2_677 ?
C29A C29A S2A 17(4) 2_677 . ?
N7A C29A N7A 173.7(15) . 2_677 ?
N7A C29A S2A 170.0(17) . . ?
S2A C29A N7A 162(2) 2_677 2_677 ?
S2A C29A N7A 15.1(14) 2_677 . ?
S2A C29A N7A 9.3(9) . 2_677 ?
S2A C29A S2A 169.5(18) 2_677 . ?
C29A N7A C29A 6.3(14) . 2_677 ?
S2A N7A C29A 42(6) 2_677 2_677 ?
S2A N7A C29A 43(6) 2_677 . ?
C29A S2A C29A 10.5(18) 2_677 . ?
N7A S2A C29A 121(7) 2_677 2_677 ?
N7A S2A C29A 129(7) 2_677 . ?
C29B C29B N7B 177(5) 2_676 . ?
C29B C29B S2B 162(5) 2_676 2_676 ?
C29B C29B S2B 11(3) 2_676 . ?
N7B C29B S2B 166.2(16) . . ?
S2B C29B N7B 20.2(9) 2_676 . ?
S2B C29B S2B 174(2) 2_676 . ?
S2B N7B C29B 30.8(16) 2_676 . ?
C29B S2B C29B 6(2) 2_676 . ?
N7B S2B C29B 135.4(18) 2_676 . ?
N7B S2B C29B 129(2) 2_676 2_676 ?
C14 C13A H13C 106.9 . . ?
C14 C13A H13D 106.9 . . ?
C14 C13A C12A 121.8(16) . . ?
H13C C13A H13D 106.7 . . ?
C12A C13A H13C 106.9 . . ?
C12A C13A H13D 106.9 . . ?
C13A C12A H12C 110.0 . . ?
C13A C12A H12D 110.0 . . ?
H12C C12A H12D 108.4 . . ?
O2A C12A C13A 108.4(18) . . ?
O2A C12A H12C 110.0 . . ?
O2A C12A H12D 110.0 . . ?
C11 O2A C12A 108.5(17) . . ?

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 C5 C4 -173.6(2) . . . . ?
Co1 N1 C5 C6 9.0(4) . . . . ?
Co1 N1 C1 C2 173.3(3) . . . . ?
Co1 N1 C1 C15 -10.5(4) . . . . ?
Co1 N2 C6 C5 -48.5(3) . . . . ?
Co1 N2 C7 C8 -179.3(3) . . . . ?
Co1 N2 C16 C17 47.2(3) . . . . ?
Co1 N5 C23 C22 -6.8(5) . . . . ?
Co1 N5 C23 C24 172.6(3) . . . . ?
Co1 N5 C27 C26 -171.0(4) . . . . ?
Co1 N4 C17 C16 -8.6(4) . . . . ?
Co1 N4 C17 C18 172.0(3) . . . . ?
Co1 N4 C21 C20 -172.8(3) . . . . ?
Co1 N3 C22 C23 35.8(4) . . . . ?
Co1 N3 C15 C1 46.4(3) . . . . ?
Co1 N3 C14 C13 179.6(4) . . . . ?
Co1 N3 C14 C13A 113.0(13) . . . . ?
N1 C5 C4 C3 -0.6(5) . . . . ?
N1 C5 C6 N2 31.1(4) . . . . ?
N1 C1 C2 C3 1.1(6) . . . . ?
N1 C1 C15 N3 -28.8(5) . . . . ?
N2 C7 C8 C9 178.8(3) . . . . ?
N5 C23 C22 N3 -21.0(5) . . . . ?
N5 C23 C24 C25 -1.5(7) . . . . ?
N5 C27 C26 C25 -0.8(8) . . . . ?
N4 C17 C16 N2 -30.8(4) . . . . ?
N4 C17 C18 C19 0.9(5) . . . . ?
N4 C21 C20 C19 2.1(6) . . . . ?
O2 C11 C10 O1 60.1(5) . . . . ?
O2 C12 C13 C14 -56.3(7) . . . . ?
N3 C14 C13 C12 -177.7(5) . . . . ?
N3 C14 C13A C12A 163.6(14) . . . . ?
C5 N1 C1 C2 -5.1(5) . . . . ?
C5 N1 C1 C15 171.1(3) . . . . ?
C5 C4 C3 C2 -3.3(5) . . . . ?
C4 C5 C6 N2 -146.1(3) . . . . ?
C4 C3 C2 C1 3.1(5) . . . . ?
C17 N4 C21 C20 -1.7(6) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C6 N2 C7 C8 66.6(4) . . . . ?
C6 N2 C16 C17 156.0(3) . . . . ?
C6 C5 C4 C3 176.5(3) . . . . ?
C1 N1 C5 C4 4.8(5) . . . . ?
C1 N1 C5 C6 -172.6(3) . . . . ?
C7 N2 C6 C5 72.4(3) . . . . ?
C7 N2 C16 C17 -72.9(4) . . . . ?
C7 C8 C9 O1 62.5(4) . . . . ?
C2 C1 C15 N3 147.2(4) . . . . ?
C16 N2 C6 C5 -156.7(3) . . . . ?
C16 N2 C7 C8 -66.8(4) . . . . ?
C16 C17 C18 C19 -178.5(3) . . . . ?
C21 N4 C17 C16 179.6(3) . . . . ?
C21 N4 C17 C18 0.2(5) . . . . ?
C23 N5 C27 C26 2.0(6) . . . . ?
C23 C24 C25 C26 2.7(8) . . . . ?
C18 C17 C16 N2 148.6(3) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C27 N5 C23 C22 179.8(4) . . . . ?
C27 N5 C23 C24 -0.8(6) . . . . ?
C27 C26 C25 C24 -1.5(8) . . . . ?
C22 N3 C15 C1 161.6(3) . . . . ?
C22 N3 C14 C13 59.0(6) . . . . ?
C22 N3 C14 C13A -7.6(15) . . . . ?
C22 C23 C24 C25 177.8(5) . . . . ?
C9 O1 C10 C11 80.5(5) . . . . ?
C15 N3 C22 C23 -73.8(4) . . . . ?
C15 N3 C14 C13 -67.9(6) . . . . ?
C15 N3 C14 C13A -134.5(13) . . . . ?
C15 C1 C2 C3 -174.6(4) . . . . ?
C11 O2 C12 C13 157.4(6) . . . . ?
C10 O1 C9 C8 -164.9(4) . . . . ?
C10 C11 O2A C12A -176.8(12) . . . . ?
C24 C23 C22 N3 159.6(4) . . . . ?
C14 N3 C22 C23 156.3(4) . . . . ?
C14 N3 C15 C1 -70.9(5) . . . . ?
C14 C13A C12A O2A 28(2) . . . . ?
C12 O2 C11 C10 -175.3(5) . . . . ?
C29A C29A N7A S2A -71(15) 2_677 . . 2_677 ?
C29A C29A S2A N7A 47(11) 2_677 . . 2_677 ?
N7A C29A S2A C29A -47(11) 2_677 . . 2_677 ?
S2A C29A N7A C29A 71(15) 2_677 . . 2_677 ?
S2A C29A S2A C29A 0.00(5) 2_677 . . 2_677 ?
S2A C29A S2A N7A 47(11) 2_677 . . 2_677 ?
C29B C29B S2B N7B -8(17) 2_676 . . 2_676 ?
N7B C29B S2B C29B -169(21) . . . 2_676 ?
N7B C29B S2B N7B -177(5) . . . 2_676 ?
S2B C29B N7B S2B 176(7) . . . 2_676 ?
C13A C12A O2A C11 158.3(18) . . . . ?
O2A C11 C10 O1 34.3(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 37.3 9.0 '0.5 CH3OH'

_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_02
_database_code_depnum_ccdc_archive 'CCDC 2344178'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_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         'C27 H35 Co I N5 O2, 0.513(Cl O4), 0.487(I)'
_chemical_formula_sum            'C27 H35 Cl0.51 Co I1.49 N5 O4.05'
_chemical_formula_weight         760.30
_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'
I I -0.3257 6.8362 '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                   9.8084(2)
_cell_length_b                   16.5786(3)
_cell_length_c                   20.3177(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.489(2)
_cell_angle_gamma                90
_cell_volume                     3300.73(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1630
_cell_measurement_theta_min      3.4240
_shelx_estimated_absorpt_T_max   0.243
_shelx_estimated_absorpt_T_min   0.100
_exptl_absorpt_coefficient_mu    15.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32579
_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    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17924
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.559
_diffrn_reflns_theta_min         3.442
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.994
_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     -2.00  24.00   0.50    0.44    --   42.82 -34.00 -39.00   52
  2  ω    -18.00  24.00   0.50    0.44    --   42.82 -11.00 -30.00   84
  3  ω    -25.00  37.00   0.50    0.44    --   42.82 -32.00-120.00  124
  4  ω     31.00  63.00   0.50    1.75    --   97.62 -77.00-180.00   64
  5  ω     67.00 103.00   0.50    1.75    --   97.62 -77.00-180.00   72
  6  ω     47.00  73.00   0.50    1.75    --   97.62 -68.00-180.00   52
  7  ω     36.00  69.00   0.50    1.75    --   97.62 -59.00 -60.00   66
  8  ω     79.00 166.00   0.50    1.75    --   97.62  42.00-150.00  174
  9  ω     78.00 110.00   0.50    0.44    --   42.82  65.00-120.00   64
 10  ω     64.00 110.00   0.50    0.44    --   42.82 138.00 -30.00   92
 11  ω     64.00  99.00   0.50    0.44    --   42.82 138.00   0.00   70
 12  ω     27.00  59.00   0.50    0.44    --   42.82  34.00 117.00   64
 13  ω     66.00 103.00   0.50    0.44    --   42.82  34.00 117.00   74
 14  ω     82.00 149.00   0.50    1.75    --   97.62  34.00 117.00  134
 15  ω     99.00 131.00   0.50    1.75    --   97.62  33.00  90.00   64
 16  ω     64.00 111.00   0.50    0.44    --   42.82 138.00 150.00   94
 17  ω     -2.00  29.00   0.50    0.44    --  -40.95  65.00 -30.00   62
 18  ω    -30.00  -4.00   0.50    0.44    --  -40.95 104.00 -60.00   52
 19  ω    -54.00 -28.00   0.50    1.75    --  -95.74  50.00  60.00   52
 20  ω    -57.00 -28.00   0.50    1.75    --  -95.74  50.00   0.00   58
 21  ω    -67.00 -32.00   0.50    1.75    --  -95.74  59.00  30.00   70
 22  ω    -57.00 -29.00   0.50    1.75    --  -95.74  50.00  90.00   56
 23  ω    -67.00 -38.00   0.50    1.75    --  -95.74  59.00 150.00   58
 24  ω    -71.00 -45.00   0.50    1.75    --  -95.74  68.00  60.00   52
 25  ω    -82.00 -44.00   0.50    1.75    --  -95.74  68.00 120.00   76
 26  ω      2.00  27.00   0.50    0.44    --  -40.95  34.00 117.00   50
 27  ω    -59.00 -26.00   0.50    0.44    --  -40.95  65.00 -30.00   66
 28  ω    -57.00 -30.00   0.50    1.75    --  -95.74  50.00-120.00   54
 29  ω    -68.00 -39.00   0.50    1.75    --  -95.74  59.00-150.00   58
 30  ω    -79.00 -54.00   0.50    0.44    --  -40.95 104.00 -60.00   50
 31  ω     22.00  47.00   0.50    0.44    --   42.82  65.00-120.00   50
 32  ω     55.00  80.00   0.50    0.44    --   42.82-104.00 120.00   50
 33  ω      4.00  29.00   0.50    0.44    --   42.82-104.00 120.00   50
 34  ω    -66.00 -37.00   0.50    0.44    --  -40.95 -34.00 -39.00   58
 35  ω   -106.00 -21.00   0.50    1.75    --  -95.74  96.00 120.00  170
 36  ω   -110.00 -29.00   0.50    1.75    --  -95.74 117.00 120.00  162
 37  ω   -121.00 -81.00   0.50    1.75    --  -95.74 -34.00 -39.00   80
 38  ω   -140.00 -77.00   0.50    1.75    --  -95.74 -25.00 -90.00  126
 39  ω   -158.00-114.00   0.50    1.75    --  -95.74 -33.00-150.00   88
 40  ω    -24.00   2.00   0.50    0.44    --   42.57 -34.00 -39.00   52
 41  ω    -54.00 -28.00   0.50    1.75    --  -95.74  50.00 -90.00   52
 42  ω     30.00  55.00   0.50    1.75    --   97.62 -50.00 150.00   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                5013
_reflns_number_total             5979
_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 1.5 (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.032
_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)+(0.0719P)²+3.6801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(I2)=1-FVAR(1)
 Sof(Cl2)=Sof(O5)=Sof(O3)=Sof(O4)=Sof(O6)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B), C16(H16A,H16B), C6(H6A,H6B), C7(H7A,H7B),
 C14(H14A,H14B), C8(H8A,H8B), C12(H12A,H12B), C13(H13A,H13B), C9(H9A,H9B),
 C11(H11A,H11B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C18(H18), C27(H27), C24(H24), C2(H2), C21(H21), C19(H19), C3(H3),
 C26(H26), C20(H20), C25(H25)
;
_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
I1 I 0.39873(3) 0.37671(3) 0.50059(2) 0.06477(16) Uani 1 1 d . . . . .
Co1 Co 0.57160(6) 0.36932(4) 0.39328(3) 0.03698(18) Uani 1 1 d . . . . .
N1 N 0.5265(4) 0.4783(2) 0.34830(17) 0.0411(8) Uani 1 1 d . . . . .
N3 N 0.3689(4) 0.3551(3) 0.3230(2) 0.0495(9) Uani 1 1 d . . . . .
N4 N 0.7531(4) 0.3646(3) 0.46151(19) 0.0479(9) Uani 1 1 d . . . . .
N5 N 0.5483(4) 0.2452(2) 0.37388(18) 0.0473(9) Uani 1 1 d . . . . .
N2 N 0.7605(4) 0.4047(2) 0.33309(18) 0.0450(9) Uani 1 1 d . . . . .
O2 O 0.4044(7) 0.3889(3) 0.1150(2) 0.1013(18) Uani 1 1 d . . . . .
C5 C 0.6278(5) 0.5288(3) 0.3345(2) 0.0479(11) Uani 1 1 d . . . . .
C17 C 0.8780(5) 0.3624(3) 0.4352(3) 0.0515(12) Uani 1 1 d . . . . .
C1 C 0.3968(5) 0.4983(3) 0.3313(2) 0.0502(11) Uani 1 1 d . . . . .
C23 C 0.4198(5) 0.2186(3) 0.3594(2) 0.0516(12) Uani 1 1 d . . . . .
C15 C 0.2965(5) 0.4312(4) 0.3371(3) 0.0591(13) Uani 1 1 d . . . . .
H15A H 0.2622 0.4298 0.3811 0.071 Uiso 1 1 calc R U . . .
H15B H 0.2200 0.4388 0.3058 0.071 Uiso 1 1 calc R U . . .
C22 C 0.3096(5) 0.2812(3) 0.3484(3) 0.0572(13) Uani 1 1 d . . . . .
H22A H 0.2402 0.2610 0.3172 0.069 Uiso 1 1 calc R U . . .
H22B H 0.2668 0.2925 0.3895 0.069 Uiso 1 1 calc R U . . .
O1 O 0.6895(6) 0.4005(4) 0.1250(2) 0.111(2) Uani 1 1 d . . . . .
C4 C 0.6010(7) 0.6041(3) 0.3094(3) 0.0669(16) Uani 1 1 d . . . . .
H4 H 0.6721 0.6392 0.3010 0.080 Uiso 1 1 calc R U . . .
C16 C 0.8814(4) 0.3653(3) 0.3620(2) 0.0545(13) Uani 1 1 d . . . . .
H16A H 0.9621 0.3945 0.3495 0.065 Uiso 1 1 calc R U . . .
H16B H 0.8871 0.3109 0.3448 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7670(5) 0.4925(3) 0.3454(2) 0.0520(11) Uani 1 1 d . . . . .
H6A H 0.8298 0.5174 0.3159 0.062 Uiso 1 1 calc R U . . .
H6B H 0.8002 0.5025 0.3903 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7413(5) 0.3851(3) 0.2615(2) 0.0560(12) Uani 1 1 d . . . . .
H7A H 0.7226 0.3277 0.2581 0.067 Uiso 1 1 calc R U . . .
H7B H 0.6597 0.4129 0.2451 0.067 Uiso 1 1 calc R U . . .
C18 C 0.9948(5) 0.3585(5) 0.4746(3) 0.0753(18) Uani 1 1 d . . . . .
H18 H 1.0791 0.3588 0.4553 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3965(5) 0.3486(3) 0.2513(2) 0.0534(12) Uani 1 1 d . . . . .
H14A H 0.4540 0.3018 0.2455 0.064 Uiso 1 1 calc R U . . .
H14B H 0.4490 0.3956 0.2394 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6474(6) 0.1905(3) 0.3839(3) 0.0614(13) Uani 1 1 d . . . . .
H27 H 0.7360 0.2082 0.3935 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3902(8) 0.1375(4) 0.3559(3) 0.0703(17) Uani 1 1 d . . . . .
H24 H 0.3013 0.1204 0.3460 0.084 Uiso 1 1 calc R U . . .
C2 C 0.3661(7) 0.5733(4) 0.3060(3) 0.0679(16) Uani 1 1 d . . . . .
H2 H 0.2761 0.5873 0.2952 0.082 Uiso 1 1 calc R U . . .
C21 C 0.7510(6) 0.3612(4) 0.5274(3) 0.0694(16) Uani 1 1 d . . . . .
H21 H 0.6665 0.3629 0.5464 0.083 Uiso 1 1 calc R U . . .
C19 C 0.9904(6) 0.3541(5) 0.5414(3) 0.084(2) Uani 1 1 d . . . . .
H19 H 1.0699 0.3503 0.5678 0.101 Uiso 1 1 calc R U . . .
C3 C 0.4689(8) 0.6270(4) 0.2969(3) 0.0770(19) Uani 1 1 d . . . . .
H3 H 0.4490 0.6790 0.2822 0.092 Uiso 1 1 calc R U . . .
C26 C 0.6224(9) 0.1080(4) 0.3805(3) 0.079(2) Uani 1 1 d . . . . .
H26 H 0.6929 0.0710 0.3873 0.094 Uiso 1 1 calc R U . . .
C20 C 0.8643(6) 0.3556(5) 0.5684(3) 0.0785(18) Uani 1 1 d . . . . .
H20 H 0.8565 0.3528 0.6138 0.094 Uiso 1 1 calc R U . . .
C25 C 0.4913(9) 0.0826(4) 0.3668(3) 0.086(2) Uani 1 1 d . . . . .
H25 H 0.4715 0.0278 0.3651 0.104 Uiso 1 1 calc R U . . .
C8 C 0.8521(7) 0.4038(5) 0.2159(3) 0.0816(19) Uani 1 1 d . . . . .
H8A H 0.9376 0.3807 0.2327 0.098 Uiso 1 1 calc R U . . .
H8B H 0.8637 0.4617 0.2125 0.098 Uiso 1 1 calc R U . . .
C12 C 0.3261(9) 0.3257(5) 0.1346(3) 0.098(3) Uani 1 1 d . . . . .
H12A H 0.3798 0.2765 0.1354 0.118 Uiso 1 1 calc R U . . .
H12B H 0.2492 0.3183 0.1035 0.118 Uiso 1 1 calc R U . . .
C13 C 0.2748(7) 0.3419(5) 0.2026(3) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.2156 0.2983 0.2155 0.102 Uiso 1 1 calc R U . . .
H13B H 0.2227 0.3916 0.2022 0.102 Uiso 1 1 calc R U . . .
C9 C 0.8136(9) 0.3685(6) 0.1488(3) 0.103(3) Uani 1 1 d . . . . .
H9A H 0.8842 0.3808 0.1183 0.124 Uiso 1 1 calc R U . . .
H9B H 0.8062 0.3103 0.1522 0.124 Uiso 1 1 calc R U . . .
Cl2 Cl 0.9889(14) 0.1670(13) 0.2562(6) 0.0524(15) Uani 0.513(4) 1 d . . P A 1
C11 C 0.4859(13) 0.3742(6) 0.0614(4) 0.123(4) Uani 1 1 d . . . . .
H11A H 0.4402 0.3353 0.0324 0.148 Uiso 1 1 calc R U . . .
H11B H 0.4956 0.4239 0.0369 0.148 Uiso 1 1 calc R U . . .
C10 C 0.6120(13) 0.3458(7) 0.0793(4) 0.131(4) Uani 1 1 d . . . . .
H10A H 0.6633 0.3381 0.0401 0.157 Uiso 1 1 calc R U . . .
H10B H 0.6027 0.2936 0.1003 0.157 Uiso 1 1 calc R U . . .
O5 O 0.8642(12) 0.1970(7) 0.2470(7) 0.119(4) Uani 0.513(4) 1 d . . P A 1
O3 O 1.0079(18) 0.1713(13) 0.3312(7) 0.187(8) Uani 0.513(4) 1 d . . P A 1
O4 O 0.9509(16) 0.0738(8) 0.2529(12) 0.200(9) Uani 0.513(4) 1 d . . P A 1
O6 O 1.0868(18) 0.1722(14) 0.2253(11) 0.229(12) Uani 0.513(4) 1 d . . P A 1
I2 I 0.9933(5) 0.1535(4) 0.2616(2) 0.083(2) Uani 0.487(4) 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Co1 2.8222(7) . ?
Co1 N1 2.064(4) . ?
Co1 N3 2.409(4) . ?
Co1 N4 2.209(4) . ?
Co1 N5 2.106(4) . ?
Co1 N2 2.339(4) . ?
N1 C5 1.338(6) . ?
N1 C1 1.345(6) . ?
N3 C15 1.483(7) . ?
N3 C22 1.459(6) . ?
N3 C14 1.496(6) . ?
N4 C17 1.359(6) . ?
N4 C21 1.340(7) . ?
N5 C23 1.356(6) . ?
N5 C27 1.339(7) . ?
N2 C16 1.454(6) . ?
N2 C6 1.478(6) . ?
N2 C7 1.494(6) . ?
O2 C12 1.369(9) . ?
O2 C11 1.399(10) . ?
C5 C4 1.369(7) . ?
C5 C6 1.499(7) . ?
C17 C16 1.491(7) . ?
C17 C18 1.371(8) . ?
C1 C15 1.493(8) . ?
C1 C2 1.373(7) . ?
C23 C22 1.508(8) . ?
C23 C24 1.376(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O1 C9 1.395(9) . ?
O1 C10 1.484(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.363(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.492(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.522(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.390(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.357(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(10) . ?
C21 H21 0.9300 . ?
C21 C20 1.363(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(9) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.371(11) . ?
C20 H20 0.9300 . ?
C25 H25 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.517(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.515(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
Cl2 O5 1.33(2) . ?
Cl2 O3 1.528(18) . ?
Cl2 O4 1.59(2) . ?
Cl2 O6 1.17(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.358(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O5 I2 1.477(12) . ?
O3 I2 1.446(15) . ?
O4 I2 1.395(19) . ?
O6 I2 1.241(15) . ?

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 I1 100.35(9) . . ?
N1 Co1 N3 70.60(14) . . ?
N1 Co1 N4 117.38(15) . . ?
N1 Co1 N5 138.87(15) . . ?
N1 Co1 N2 73.04(13) . . ?
N3 Co1 I1 87.38(9) . . ?
N4 Co1 I1 90.65(10) . . ?
N4 Co1 N3 172.01(15) . . ?
N4 Co1 N2 72.66(14) . . ?
N5 Co1 I1 97.07(10) . . ?
N5 Co1 N3 73.34(15) . . ?
N5 Co1 N4 99.25(16) . . ?
N5 Co1 N2 103.24(14) . . ?
N2 Co1 I1 155.41(10) . . ?
N2 Co1 N3 111.52(13) . . ?
C5 N1 Co1 119.6(3) . . ?
C5 N1 C1 119.6(4) . . ?
C1 N1 Co1 120.8(3) . . ?
C15 N3 Co1 101.1(3) . . ?
C15 N3 C14 111.0(4) . . ?
C22 N3 Co1 101.8(3) . . ?
C22 N3 C15 116.4(4) . . ?
C22 N3 C14 112.1(4) . . ?
C14 N3 Co1 113.9(3) . . ?
C17 N4 Co1 118.0(3) . . ?
C21 N4 Co1 125.5(3) . . ?
C21 N4 C17 116.4(4) . . ?
C23 N5 Co1 116.7(3) . . ?
C27 N5 Co1 124.2(4) . . ?
C27 N5 C23 118.4(4) . . ?
C16 N2 Co1 109.1(3) . . ?
C16 N2 C6 110.2(4) . . ?
C16 N2 C7 111.2(4) . . ?
C6 N2 Co1 100.8(3) . . ?
C6 N2 C7 112.4(4) . . ?
C7 N2 Co1 112.6(3) . . ?
C12 O2 C11 116.1(6) . . ?
N1 C5 C4 121.1(5) . . ?
N1 C5 C6 113.4(4) . . ?
C4 C5 C6 125.4(5) . . ?
N4 C17 C16 116.9(4) . . ?
N4 C17 C18 121.1(5) . . ?
C18 C17 C16 122.1(4) . . ?
N1 C1 C15 114.5(4) . . ?
N1 C1 C2 120.6(5) . . ?
C2 C1 C15 124.7(5) . . ?
N5 C23 C22 117.5(4) . . ?
N5 C23 C24 121.4(6) . . ?
C24 C23 C22 121.1(5) . . ?
N3 C15 C1 107.2(4) . . ?
N3 C15 H15A 110.3 . . ?
N3 C15 H15B 110.3 . . ?
C1 C15 H15A 110.3 . . ?
C1 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
N3 C22 C23 109.7(4) . . ?
N3 C22 H22A 109.7 . . ?
N3 C22 H22B 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C9 O1 C10 113.6(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
N2 C16 C17 111.4(4) . . ?
N2 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N2 C6 C5 109.8(4) . . ?
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 . . ?
N2 C7 H7A 107.4 . . ?
N2 C7 H7B 107.4 . . ?
H7A C7 H7B 106.9 . . ?
C8 C7 N2 119.6(5) . . ?
C8 C7 H7A 107.4 . . ?
C8 C7 H7B 107.4 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.2 . . ?
N3 C14 H14A 107.8 . . ?
N3 C14 H14B 107.8 . . ?
N3 C14 C13 117.9(5) . . ?
H14A C14 H14B 107.2 . . ?
C13 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
N5 C27 H27 118.9 . . ?
N5 C27 C26 122.2(6) . . ?
C26 C27 H27 118.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24 120.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.3 . . ?
N4 C21 H21 117.8 . . ?
N4 C21 C20 124.5(5) . . ?
C20 C21 H21 117.8 . . ?
C18 C19 H19 121.1 . . ?
C18 C19 C20 117.7(6) . . ?
C20 C19 H19 121.1 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C27 C26 H26 120.8 . . ?
C25 C26 C27 118.3(6) . . ?
C25 C26 H26 120.8 . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C7 C8 C9 108.6(6) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
O2 C12 H12A 109.7 . . ?
O2 C12 H12B 109.7 . . ?
O2 C12 C13 110.0(6) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C12 C13 C14 108.9(6) . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O1 C9 C8 110.2(6) . . ?
O1 C9 H9A 109.6 . . ?
O1 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O5 Cl2 O3 101.2(11) . . ?
O5 Cl2 O4 98.3(11) . . ?
O3 Cl2 O4 96.1(17) . . ?
O6 Cl2 O5 132(2) . . ?
O6 Cl2 O3 117.7(17) . . ?
O6 Cl2 O4 104.2(16) . . ?
O2 C11 H11A 108.9 . . ?
O2 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C10 C11 O2 113.4(8) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
O1 C10 H10A 109.0 . . ?
O1 C10 H10B 109.0 . . ?
C11 C10 O1 113.0(7) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
Cl2 O5 I2 8.3(12) . . ?
I2 O3 Cl2 9.2(11) . . ?
I2 O4 Cl2 6.1(8) . . ?
Cl2 O6 I2 11.5(14) . . ?
O3 I2 O5 98.3(9) . . ?
O4 I2 O5 100.9(8) . . ?
O4 I2 O3 109.5(14) . . ?
O6 I2 O5 114.1(15) . . ?
O6 I2 O3 119.1(13) . . ?
O6 I2 O4 112.7(12) . . ?

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 C5 C4 -174.8(4) . . . . ?
Co1 N1 C5 C6 8.6(5) . . . . ?
Co1 N1 C1 C15 -9.9(5) . . . . ?
Co1 N1 C1 C2 175.1(4) . . . . ?
Co1 N3 C15 C1 49.1(4) . . . . ?
Co1 N3 C22 C23 -44.6(4) . . . . ?
Co1 N3 C14 C13 -178.2(5) . . . . ?
Co1 N4 C17 C16 1.5(6) . . . . ?
Co1 N4 C17 C18 -179.2(5) . . . . ?
Co1 N4 C21 C20 177.6(6) . . . . ?
Co1 N5 C23 C22 9.2(5) . . . . ?
Co1 N5 C23 C24 -170.0(4) . . . . ?
Co1 N5 C27 C26 169.6(4) . . . . ?
Co1 N2 C16 C17 -37.1(5) . . . . ?
Co1 N2 C6 C5 -47.7(4) . . . . ?
Co1 N2 C7 C8 179.9(5) . . . . ?
N1 C5 C4 C3 -1.6(8) . . . . ?
N1 C5 C6 N2 30.8(5) . . . . ?
N1 C1 C15 N3 -31.7(5) . . . . ?
N1 C1 C2 C3 1.3(8) . . . . ?
N3 C14 C13 C12 -173.0(5) . . . . ?
N4 C17 C16 N2 25.2(7) . . . . ?
N4 C17 C18 C19 2.1(10) . . . . ?
N4 C21 C20 C19 0.8(12) . . . . ?
N5 C23 C22 N3 28.7(6) . . . . ?
N5 C23 C24 C25 -0.2(8) . . . . ?
N5 C27 C26 C25 -0.5(9) . . . . ?
N2 C7 C8 C9 173.0(5) . . . . ?
O2 C12 C13 C14 -62.4(9) . . . . ?
O2 C11 C10 O1 -57.5(12) . . . . ?
C5 N1 C1 C15 168.5(4) . . . . ?
C5 N1 C1 C2 -6.5(7) . . . . ?
C5 C4 C3 C2 -3.6(9) . . . . ?
C17 N4 C21 C20 -0.2(10) . . . . ?
C17 C18 C19 C20 -1.4(12) . . . . ?
C1 N1 C5 C4 6.7(6) . . . . ?
C1 N1 C5 C6 -169.9(4) . . . . ?
C1 C2 C3 C4 3.8(9) . . . . ?
C23 N5 C27 C26 -0.5(7) . . . . ?
C23 C24 C25 C26 -0.9(9) . . . . ?
C15 N3 C22 C23 -153.3(4) . . . . ?
C15 N3 C14 C13 -65.0(6) . . . . ?
C15 C1 C2 C3 -173.2(5) . . . . ?
C22 N3 C15 C1 158.3(4) . . . . ?
C22 N3 C14 C13 66.9(7) . . . . ?
C22 C23 C24 C25 -179.2(5) . . . . ?
C4 C5 C6 N2 -145.6(5) . . . . ?
C16 N2 C6 C5 -162.8(4) . . . . ?
C16 N2 C7 C8 -57.2(7) . . . . ?
C16 C17 C18 C19 -178.6(7) . . . . ?
C6 N2 C16 C17 72.8(5) . . . . ?
C6 N2 C7 C8 66.9(6) . . . . ?
C6 C5 C4 C3 174.5(5) . . . . ?
C7 N2 C16 C17 -161.9(4) . . . . ?
C7 N2 C6 C5 72.5(5) . . . . ?
C7 C8 C9 O1 58.6(9) . . . . ?
C18 C17 C16 N2 -154.1(5) . . . . ?
C18 C19 C20 C21 0.0(12) . . . . ?
C14 N3 C15 C1 -71.9(5) . . . . ?
C14 N3 C22 C23 77.5(5) . . . . ?
C27 N5 C23 C22 180.0(4) . . . . ?
C27 N5 C23 C24 0.8(7) . . . . ?
C27 C26 C25 C24 1.2(9) . . . . ?
C24 C23 C22 N3 -152.2(5) . . . . ?
C2 C1 C15 N3 143.1(5) . . . . ?
C21 N4 C17 C16 179.5(5) . . . . ?
C21 N4 C17 C18 -1.2(8) . . . . ?
C12 O2 C11 C10 -89.9(11) . . . . ?
C9 O1 C10 C11 174.1(8) . . . . ?
Cl2 O5 I2 O3 102(4) . . . . ?
Cl2 O5 I2 O4 -146(4) . . . . ?
Cl2 O5 I2 O6 -25(4) . . . . ?
Cl2 O3 I2 O5 -50(5) . . . . ?
Cl2 O3 I2 O4 -155(5) . . . . ?
Cl2 O3 I2 O6 73(5) . . . . ?
Cl2 O4 I2 O5 39(6) . . . . ?
Cl2 O4 I2 O3 142(7) . . . . ?
Cl2 O4 I2 O6 -83(6) . . . . ?
Cl2 O6 I2 O5 20(3) . . . . ?
Cl2 O6 I2 O3 -95(4) . . . . ?
Cl2 O6 I2 O4 135(4) . . . . ?
C11 O2 C12 C13 164.6(8) . . . . ?
C10 O1 C9 C8 -152.3(7) . . . . ?
O5 Cl2 O3 I2 120(5) . . . . ?
O5 Cl2 O4 I2 -136(7) . . . . ?
O5 Cl2 O6 I2 -152(5) . . . . ?
O3 Cl2 O5 I2 -69(4) . . . . ?
O3 Cl2 O4 I2 -34(6) . . . . ?
O3 Cl2 O6 I2 68(4) . . . . ?
O4 Cl2 O5 I2 29(4) . . . . ?
O4 Cl2 O3 I2 21(4) . . . . ?
O4 Cl2 O6 I2 -36(3) . . . . ?
O6 Cl2 O5 I2 146(5) . . . . ?
O6 Cl2 O3 I2 -89(5) . . . . ?
O6 Cl2 O4 I2 87(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 68 electrons were 
found in a volume of 514Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 72 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 256.9 34.5 '2 CH3OH'
2 0.000 0.500 0.000 256.9 34.5 '2 CH3OH'

_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_03
_database_code_depnum_ccdc_archive 'CCDC 2344177'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_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         'C28 H35 Co N6 O3, Cl O4'
_chemical_formula_sum            'C28 H35 Cl Co N6 O7'
_chemical_formula_weight         662.00
_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      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                   10.1831(3)
_cell_length_b                   15.8178(4)
_cell_length_c                   19.9190(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.777(3)
_cell_angle_gamma                90
_cell_volume                     3201.46(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6958
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.3410
_cell_measurement_theta_min      3.5520
_shelx_estimated_absorpt_T_max   0.565
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    5.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30345
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15118
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.694
_diffrn_reflns_theta_min         3.571
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00   3.00   0.50    1.00    --  -42.75 105.00-101.00  156
  2  ω     -3.00  78.00   0.50    1.00    --   44.32-105.00 157.00  162
  3  ω   -107.00 -78.00   0.50    4.40    --  -95.95 105.00-101.00   58
  4  ω     30.00  98.00   0.50    4.40    --   97.51-105.00 157.00  136
  5  ω     83.00 125.00   0.50    4.40    --   97.51 105.00-101.00   84
  6  ω    -34.00  23.00   0.50    1.00    --  -42.75  32.00  30.00  114
  7  ω     76.00 113.00   0.50    1.00    --   44.32  77.00-120.00   74
  8  ω    -25.00  28.00   0.50    1.00    --   44.32 -21.00 120.00  106
  9  ω     66.00 111.00   0.50    1.00    --   44.32 138.00-180.00   90
 10  ω    -21.00  19.00   0.50    1.00    --   44.32 -21.00  60.00   80
 11  ω     20.00  75.00   0.50    1.00    --   44.32  77.00-120.00  110
 12  ω    -68.00 -29.00   0.50    4.40    --  -95.95  59.00-150.00   78
 13  ω    -78.00 -29.00   0.50    4.40    --  -95.95  68.00 -90.00   98
 14  ω   -161.00-115.00   0.50    4.40    --  -95.95 -42.00   0.00   92
 15  ω    -77.00 -29.00   0.50    4.40    --  -95.95  68.00 150.00   96
 16  ω   -108.00 -82.00   0.50    4.40    --  -95.95 -42.00   0.00   52
 17  ω   -106.00 -30.00   0.50    4.40    --  -95.95  77.00  90.00  152
 18  ω    -68.00 -30.00   0.50    4.40    --  -95.95  59.00-120.00   76
 19  ω     30.00 105.00   0.50    4.40    --   97.51 -77.00 150.00  150
 20  ω     84.00 163.00   0.50    4.40    --   97.51  42.00-150.00  158
 21  ω     85.00 167.00   0.50    4.40    --   97.51  17.00 120.00  164
 22  ω     88.00 163.00   0.50    4.40    --   97.51  33.00-180.00  150
;
_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                4687
_reflns_number_total             5926
_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 1.171.42.57a (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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5926
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.092
_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)+(0.0929P)²+1.6055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 O3, O3A, O6A, O6, O5A, O5, O4A, O4, Cl1, Cl1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O3A)=Sof(Cl1A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-FVAR(1)
 Sof(Cl1)=Sof(O6)=Sof(O5)=Sof(O3)=Sof(O4)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C16(H16A,H16B), C15(H15A,H15B), C7(H7A,H7B),
 C22(H22A,H22B), C8(H8A,H8B), C13(H13A,H13B), C12(H12A,H12B), C9(H9A,H9B),
 C11(H11A,H11B), C10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C3(H3), C21(H21), C27(H27), C18(H18), C19(H19), C26(H26),
 C20(H20), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.58163(5) 0.63068(3) 0.39549(3) 0.02138(17) Uani 1 1 d . . . . .
Cl1 Cl 0.9796(8) 0.8792(5) 0.2773(4) 0.0372(12) Uani 0.612(11) 1 d . U P A 1
O2 O 0.6185(3) 0.63711(15) 0.11776(14) 0.0400(6) Uani 1 1 d . . . . .
O1 O 0.3404(3) 0.62773(16) 0.12150(13) 0.0417(7) Uani 1 1 d . . . . .
N1 N 0.5295(3) 0.52240(16) 0.34198(13) 0.0226(6) Uani 1 1 d . . . . .
N2 N 0.3668(3) 0.64923(16) 0.33642(14) 0.0233(6) Uani 1 1 d . . . . .
N6 N 0.4808(3) 0.61668(18) 0.47850(16) 0.0304(6) Uani 1 1 d . . . . .
N3 N 0.7503(3) 0.60650(17) 0.32276(14) 0.0253(6) Uani 1 1 d . . . . .
N4 N 0.5523(3) 0.76194(17) 0.38390(14) 0.0265(6) Uani 1 1 d . . . . .
N5 N 0.7653(3) 0.62687(17) 0.45681(15) 0.0279(6) Uani 1 1 d . . . . .
O6 O 1.1199(13) 0.8735(13) 0.2863(7) 0.056(3) Uani 0.612(11) 1 d . U P A 1
O42 O 0.3101(3) 0.6080(3) 0.55380(16) 0.0612(10) Uani 1 1 d . . . . .
O5 O 0.9534(15) 0.9586(8) 0.2367(6) 0.040(2) Uani 0.612(11) 1 d . U P A 1
C5 C 0.4018(3) 0.50005(19) 0.33239(16) 0.0233(7) Uani 1 1 d . . . . .
C6 C 0.3063(3) 0.56694(19) 0.35186(18) 0.0243(7) Uani 1 1 d . . . . .
H6A H 0.2208 0.5602 0.3258 0.029 Uiso 1 1 calc R U . . .
H6B H 0.2916 0.5630 0.4004 0.029 Uiso 1 1 calc R U . . .
C1 C 0.6233(3) 0.4750(2) 0.31661(17) 0.0243(7) Uani 1 1 d . . . . .
C17 C 0.4264(3) 0.7894(2) 0.37888(17) 0.0265(7) Uani 1 1 d . . . . .
C2 C 0.5928(3) 0.3992(2) 0.28476(18) 0.0299(8) Uani 1 1 d . . . . .
H2 H 0.6599 0.3656 0.2672 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3658(3) 0.4246(2) 0.30177(19) 0.0298(8) Uani 1 1 d . . . . .
H4 H 0.2759 0.4082 0.2965 0.036 Uiso 1 1 calc R U . . .
C14 C 0.7139(3) 0.6407(2) 0.25490(18) 0.0296(8) Uani 1 1 d . . . . .
H14A H 0.7043 0.7027 0.2594 0.036 Uiso 1 1 calc R U . . .
H14B H 0.6259 0.6180 0.2405 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8804(3) 0.6315(2) 0.42720(19) 0.0285(7) Uani 1 1 d . . . . .
C28 C 0.3963(3) 0.6112(2) 0.51622(18) 0.0300(8) Uani 1 1 d . . . . .
C16 C 0.3187(3) 0.72334(19) 0.37179(18) 0.0252(7) Uani 1 1 d . . . . .
H16A H 0.2924 0.7065 0.4169 0.030 Uiso 1 1 calc R U . . .
H16B H 0.2406 0.7471 0.3462 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7589(3) 0.51262(19) 0.32348(18) 0.0261(7) Uani 1 1 d . . . . .
H15A H 0.8048 0.4936 0.3662 0.031 Uiso 1 1 calc R U . . .
H15B H 0.8103 0.4932 0.2859 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3696(3) 0.6628(2) 0.26315(17) 0.0277(7) Uani 1 1 d . . . . .
H7A H 0.4203 0.6159 0.2445 0.033 Uiso 1 1 calc R U . . .
H7B H 0.4193 0.7155 0.2561 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4635(4) 0.3734(2) 0.2790(2) 0.0340(8) Uani 1 1 d . . . . .
H3 H 0.4413 0.3202 0.2592 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6503(4) 0.8200(2) 0.39163(19) 0.0319(8) Uani 1 1 d . . . . .
H21 H 0.7387 0.8005 0.3954 0.038 Uiso 1 1 calc R U . . .
C27 C 0.7676(4) 0.6189(2) 0.5240(2) 0.0353(8) Uani 1 1 d . . . . .
H27 H 0.6862 0.6145 0.5445 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3966(4) 0.8753(2) 0.38062(19) 0.0327(8) Uani 1 1 d . . . . .
H18 H 0.3076 0.8937 0.3763 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8742(3) 0.6419(2) 0.35223(18) 0.0278(7) Uani 1 1 d . . . . .
H22A H 0.8798 0.7026 0.3407 0.033 Uiso 1 1 calc R U . . .
H22B H 0.9495 0.6123 0.3337 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4981(4) 0.9337(2) 0.3887(2) 0.0375(9) Uani 1 1 d . . . . .
H19 H 0.4790 0.9924 0.3903 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2382(4) 0.6692(2) 0.22153(19) 0.0353(8) Uani 1 1 d . . . . .
H8A H 0.1915 0.6143 0.2221 0.042 Uiso 1 1 calc R U . . .
H8B H 0.1820 0.7126 0.2411 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8039(4) 0.6247(2) 0.19788(19) 0.0356(8) Uani 1 1 d . . . . .
H13A H 0.8934 0.6464 0.2104 0.043 Uiso 1 1 calc R U . . .
H13B H 0.8102 0.5633 0.1892 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8825(4) 0.6167(3) 0.5646(2) 0.0433(10) Uani 1 1 d . . . . .
H26 H 0.8805 0.6114 0.6120 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7468(4) 0.6695(3) 0.1354(2) 0.0416(9) Uani 1 1 d . . . . .
H12A H 0.7417 0.7311 0.1440 0.050 Uiso 1 1 calc R U . . .
H12B H 0.8042 0.6605 0.0978 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6278(4) 0.9059(2) 0.3943(2) 0.0370(9) Uani 1 1 d . . . . .
H20 H 0.6988 0.9449 0.3998 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9990(4) 0.6290(3) 0.4654(2) 0.0421(10) Uani 1 1 d . . . . .
H24 H 1.0794 0.6319 0.4439 0.050 Uiso 1 1 calc R U . . .
C25 C 1.0011(4) 0.6223(3) 0.5346(2) 0.0473(11) Uani 1 1 d . . . . .
H25 H 1.0822 0.6216 0.5610 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2638(4) 0.6929(3) 0.1495(2) 0.0419(9) Uani 1 1 d . . . . .
H9A H 0.1793 0.6995 0.1225 0.050 Uiso 1 1 calc R U . . .
H9B H 0.3117 0.7474 0.1489 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5363(4) 0.6939(2) 0.0796(2) 0.0425(10) Uani 1 1 d . . . . .
H11A H 0.5770 0.7085 0.0374 0.051 Uiso 1 1 calc R U . . .
H11B H 0.5252 0.7466 0.1054 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4057(5) 0.6536(3) 0.0639(2) 0.0431(10) Uani 1 1 d . . . . .
H10A H 0.3485 0.6941 0.0377 0.052 Uiso 1 1 calc R U . . .
H10B H 0.4178 0.6036 0.0350 0.052 Uiso 1 1 calc R U . . .
O3 O 0.9204(9) 0.8714(5) 0.3379(5) 0.096(3) Uani 0.612(11) 1 d . U P A 1
O4 O 0.9276(7) 0.8134(3) 0.2344(4) 0.069(3) Uani 0.612(11) 1 d . U P A 1
O3A O 0.8893(7) 0.8373(7) 0.2946(7) 0.060(4) Uani 0.388(11) 1 d . U P A 2
Cl1A Cl 0.9952(12) 0.8773(8) 0.2629(6) 0.0336(16) Uani 0.388(11) 1 d . U P A 2
O4A O 1.0256(15) 0.8301(7) 0.2054(5) 0.083(4) Uani 0.388(11) 1 d . U P A 2
O5A O 0.947(3) 0.9619(14) 0.2577(11) 0.056(5) Uani 0.388(11) 1 d . U P A 2
O6A O 1.1075(19) 0.879(2) 0.3061(10) 0.050(4) Uani 0.388(11) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.068(3) . ?
Co1 N2 2.433(3) . ?
Co1 N6 2.015(3) . ?
Co1 N3 2.350(3) . ?
Co1 N4 2.108(3) . ?
Co1 N5 2.166(3) . ?
Cl1 O6 1.431(17) . ?
Cl1 O5 1.509(16) . ?
Cl1 O3 1.389(9) . ?
Cl1 O4 1.426(10) . ?
O2 C12 1.425(5) . ?
O2 C11 1.415(5) . ?
O1 C9 1.428(5) . ?
O1 C10 1.425(5) . ?
N1 C5 1.349(4) . ?
N1 C1 1.339(4) . ?
N2 C6 1.481(4) . ?
N2 C16 1.468(4) . ?
N2 C7 1.477(4) . ?
N6 C28 1.182(5) . ?
N3 C14 1.480(4) . ?
N3 C15 1.487(4) . ?
N3 C22 1.467(4) . ?
N4 C17 1.351(4) . ?
N4 C21 1.357(4) . ?
N5 C23 1.348(4) . ?
N5 C27 1.342(5) . ?
O42 C28 1.192(4) . ?
C5 C6 1.505(4) . ?
C5 C4 1.379(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1 C2 1.382(5) . ?
C1 C15 1.502(4) . ?
C17 C16 1.514(5) . ?
C17 C18 1.393(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.527(5) . ?
C23 C22 1.499(5) . ?
C23 C24 1.385(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.531(5) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.390(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.515(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 H20 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.381(6) . ?
C25 H25 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.489(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O3A Cl1A 1.433(13) . ?
Cl1A O4A 1.418(15) . ?
Cl1A O5A 1.43(3) . ?
Cl1A O6A 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 70.04(9) . . ?
N1 Co1 N3 73.77(10) . . ?
N1 Co1 N4 136.84(11) . . ?
N1 Co1 N5 116.76(10) . . ?
N6 Co1 N1 101.80(11) . . ?
N6 Co1 N2 85.37(11) . . ?
N6 Co1 N3 157.00(11) . . ?
N6 Co1 N4 97.00(11) . . ?
N6 Co1 N5 90.12(12) . . ?
N3 Co1 N2 113.08(10) . . ?
N4 Co1 N2 73.25(10) . . ?
N4 Co1 N3 101.35(10) . . ?
N4 Co1 N5 101.54(11) . . ?
N5 Co1 N2 172.59(10) . . ?
N5 Co1 N3 72.79(11) . . ?
O6 Cl1 O5 105.0(11) . . ?
O3 Cl1 O6 111.9(9) . . ?
O3 Cl1 O5 117.9(8) . . ?
O3 Cl1 O4 106.9(7) . . ?
O4 Cl1 O6 110.9(10) . . ?
O4 Cl1 O5 103.9(8) . . ?
C11 O2 C12 113.9(3) . . ?
C10 O1 C9 113.7(3) . . ?
C5 N1 Co1 120.1(2) . . ?
C1 N1 Co1 119.6(2) . . ?
C1 N1 C5 120.3(3) . . ?
C6 N2 Co1 99.58(18) . . ?
C16 N2 Co1 100.48(19) . . ?
C16 N2 C6 116.5(2) . . ?
C16 N2 C7 112.8(3) . . ?
C7 N2 Co1 114.82(19) . . ?
C7 N2 C6 111.6(3) . . ?
C28 N6 Co1 164.0(3) . . ?
C14 N3 Co1 110.7(2) . . ?
C14 N3 C15 112.6(3) . . ?
C15 N3 Co1 101.62(19) . . ?
C22 N3 Co1 109.6(2) . . ?
C22 N3 C14 112.5(3) . . ?
C22 N3 C15 109.2(3) . . ?
C17 N4 Co1 116.8(2) . . ?
C17 N4 C21 118.6(3) . . ?
C21 N4 Co1 123.8(2) . . ?
C23 N5 Co1 119.7(2) . . ?
C27 N5 Co1 121.5(2) . . ?
C27 N5 C23 118.9(3) . . ?
N1 C5 C6 114.4(3) . . ?
N1 C5 C4 121.0(3) . . ?
C4 C5 C6 124.4(3) . . ?
N2 C6 C5 106.3(2) . . ?
N2 C6 H6A 110.5 . . ?
N2 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
N1 C1 C2 121.0(3) . . ?
N1 C1 C15 114.7(3) . . ?
C2 C1 C15 124.2(3) . . ?
N4 C17 C16 117.6(3) . . ?
N4 C17 C18 121.2(3) . . ?
C18 C17 C16 121.2(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
N3 C14 H14A 107.4 . . ?
N3 C14 H14B 107.4 . . ?
N3 C14 C13 119.5(3) . . ?
H14A C14 H14B 107.0 . . ?
C13 C14 H14A 107.4 . . ?
C13 C14 H14B 107.4 . . ?
N5 C23 C22 117.4(3) . . ?
N5 C23 C24 120.7(4) . . ?
C24 C23 C22 121.9(3) . . ?
N6 C28 O42 178.2(4) . . ?
N2 C16 C17 109.5(3) . . ?
N2 C16 H16A 109.8 . . ?
N2 C16 H16B 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N3 C15 C1 110.0(3) . . ?
N3 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C1 C15 H15A 109.7 . . ?
C1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N2 C7 H7A 107.8 . . ?
N2 C7 H7B 107.8 . . ?
N2 C7 C8 118.1(3) . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N4 C21 H21 118.4 . . ?
N4 C21 C20 123.2(3) . . ?
C20 C21 H21 118.4 . . ?
N5 C27 H27 118.5 . . ?
N5 C27 C26 123.0(4) . . ?
C26 C27 H27 118.5 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
N3 C22 C23 109.6(3) . . ?
N3 C22 H22A 109.7 . . ?
N3 C22 H22B 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C7 109.2(3) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C12 C13 C14 108.4(3) . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C27 C26 H26 120.8 . . ?
C27 C26 C25 118.4(4) . . ?
C25 C26 H26 120.8 . . ?
O2 C12 C13 109.3(3) . . ?
O2 C12 H12A 109.8 . . ?
O2 C12 H12B 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C21 C20 C19 117.8(3) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.6(4) . . ?
C24 C25 H25 120.7 . . ?
O1 C9 C8 108.7(3) . . ?
O1 C9 H9A 109.9 . . ?
O1 C9 H9B 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O2 C11 H11A 109.8 . . ?
O2 C11 H11B 109.8 . . ?
O2 C11 C10 109.3(3) . . ?
H11A C11 H11B 108.3 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
O1 C10 C11 114.3(3) . . ?
O1 C10 H10A 108.7 . . ?
O1 C10 H10B 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O4A Cl1A O3A 109.5(12) . . ?
O4A Cl1A O5A 121.8(13) . . ?
O5A Cl1A O3A 100.5(14) . . ?
O6A Cl1A O3A 110.3(14) . . ?
O6A Cl1A O4A 107.1(14) . . ?
O6A Cl1A O5A 107(2) . . ?

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 C5 C6 10.7(4) . . . . ?
Co1 N1 C5 C4 -174.6(2) . . . . ?
Co1 N1 C1 C2 175.4(3) . . . . ?
Co1 N1 C1 C15 -6.9(4) . . . . ?
Co1 N2 C6 C5 -52.0(3) . . . . ?
Co1 N2 C16 C17 45.9(3) . . . . ?
Co1 N2 C7 C8 176.0(2) . . . . ?
Co1 N3 C14 C13 -174.3(2) . . . . ?
Co1 N3 C15 C1 44.8(3) . . . . ?
Co1 N3 C22 C23 35.3(3) . . . . ?
Co1 N4 C17 C16 -8.7(4) . . . . ?
Co1 N4 C17 C18 170.9(3) . . . . ?
Co1 N4 C21 C20 -169.6(3) . . . . ?
Co1 N5 C23 C22 1.8(4) . . . . ?
Co1 N5 C23 C24 -179.8(3) . . . . ?
Co1 N5 C27 C26 -179.7(3) . . . . ?
O2 C11 C10 O1 57.7(4) . . . . ?
N1 C5 C6 N2 33.8(4) . . . . ?
N1 C5 C4 C3 -2.1(5) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
N1 C1 C15 N3 -29.8(4) . . . . ?
N2 C7 C8 C9 173.6(3) . . . . ?
N3 C14 C13 C12 -177.6(3) . . . . ?
N4 C17 C16 N2 -30.5(4) . . . . ?
N4 C17 C18 C19 -1.0(6) . . . . ?
N4 C21 C20 C19 0.0(6) . . . . ?
N5 C23 C22 N3 -26.2(4) . . . . ?
N5 C23 C24 C25 -0.5(6) . . . . ?
N5 C27 C26 C25 -0.5(6) . . . . ?
C5 N1 C1 C2 -5.0(5) . . . . ?
C5 N1 C1 C15 172.7(3) . . . . ?
C5 C4 C3 C2 -2.4(6) . . . . ?
C6 N2 C16 C17 152.2(3) . . . . ?
C6 N2 C7 C8 63.7(4) . . . . ?
C6 C5 C4 C3 172.0(3) . . . . ?
C1 N1 C5 C6 -168.9(3) . . . . ?
C1 N1 C5 C4 5.8(5) . . . . ?
C1 C2 C3 C4 3.1(6) . . . . ?
C17 N4 C21 C20 -0.3(5) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C2 C1 C15 N3 147.9(3) . . . . ?
C4 C5 C6 N2 -140.7(3) . . . . ?
C14 N3 C15 C1 -73.7(3) . . . . ?
C14 N3 C22 C23 159.0(3) . . . . ?
C14 C13 C12 O2 -60.1(4) . . . . ?
C23 N5 C27 C26 1.2(5) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
C16 N2 C6 C5 -158.9(3) . . . . ?
C16 N2 C7 C8 -69.7(4) . . . . ?
C16 C17 C18 C19 178.6(3) . . . . ?
C15 N3 C14 C13 -61.3(4) . . . . ?
C15 N3 C22 C23 -75.2(3) . . . . ?
C15 C1 C2 C3 -177.0(3) . . . . ?
C7 N2 C6 C5 69.6(3) . . . . ?
C7 N2 C16 C17 -76.8(3) . . . . ?
C7 C8 C9 O1 61.8(4) . . . . ?
C21 N4 C17 C16 -178.7(3) . . . . ?
C21 N4 C17 C18 0.8(5) . . . . ?
C27 N5 C23 C22 -179.0(3) . . . . ?
C27 N5 C23 C24 -0.7(5) . . . . ?
C27 C26 C25 C24 -0.6(7) . . . . ?
C18 C17 C16 N2 149.9(3) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C22 N3 C14 C13 62.6(4) . . . . ?
C22 N3 C15 C1 160.5(3) . . . . ?
C22 C23 C24 C25 177.8(4) . . . . ?
C12 O2 C11 C10 179.8(3) . . . . ?
C24 C23 C22 N3 155.4(3) . . . . ?
C9 O1 C10 C11 86.3(4) . . . . ?
C11 O2 C12 C13 155.7(3) . . . . ?
C10 O1 C9 C8 -161.0(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 0.000 0.000 0.500 208.3 35.3 '2 CH3OH'
2 0.000 0.500 0.000 208.3 35.3 '2 CH3OH'

_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_05
_database_code_depnum_ccdc_archive 'CCDC 2344176'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-03-28
_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         'C27 H35 Co N8 O2, Cl O4'
_chemical_formula_sum            'C27 H35 Cl Co N8 O6'
_chemical_formula_weight         662.01
_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      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                   10.2781(4)
_cell_length_b                   15.7954(4)
_cell_length_c                   19.6987(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.297(3)
_cell_angle_gamma                90
_cell_volume                     3184.36(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6415
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      68.6650
_cell_measurement_theta_min      3.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48095
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16491
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.917
_diffrn_reflns_theta_min         3.593
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -56.00   0.50    5.00    --  -43.75 149.00-101.00   68
  2  ω   -107.00 -59.00   0.50    5.00    --  -43.75-149.00-147.00   96
  3  ω     11.00  89.00   0.50    5.00    --   45.32-122.00  14.00  156
  4  ω     64.00  90.00   0.50    5.00    --   45.32 149.00-101.00   52
  5  ω     52.00  77.00   0.50    5.00    --   45.32-149.00-147.00   50
  6  ω   -111.00 -86.00   0.50   13.00    --  -95.95-149.00-147.00   50
  7  ω   -103.00 -78.00   0.50   13.00    --  -95.95 149.00-101.00   50
  8  ω   -143.00-118.00   0.50   13.00    --  -95.95-122.00  14.00   50
  9  ω     71.00 104.00   0.50   13.00    --   97.51-122.00  14.00   66
 10  ω    100.00 162.00   0.50   13.00    --   97.51 122.00  95.00  124
 11  ω    -74.00 -30.00   0.50    5.00    --  -43.75 -43.00  30.00   88
 12  ω   -111.00 -25.00   0.50    5.00    --  -43.75 -77.00   0.00  172
 13  ω    -25.00  26.00   0.50    5.00    --  -43.75  11.00 -30.00  102
 14  ω   -107.00 -80.00   0.50    5.00    --  -43.75 -43.00  30.00   54
 15  ω    -25.00  30.00   0.50    5.00    --  -43.75  11.00  90.00  110
 16  ω    -24.00  26.00   0.50    5.00    --   45.32 -21.00-120.00  100
 17  ω    -69.00 -29.00   0.50   13.00    --  -95.95  59.00 -90.00   80
 18  ω   -162.00 -87.00   0.50   13.00    --  -95.95 -42.00  90.00  150
 19  ω    -55.00 -29.00   0.50   13.00    --  -95.95  50.00 150.00   52
 20  ω    -81.00 -32.00   0.50   13.00    --  -95.95  68.00 -60.00   98
 21  ω    -54.00 -29.00   0.50   13.00    --  -95.95  50.00 -60.00   50
 22  ω   -162.00 -84.00   0.50   13.00    --  -95.95 -42.00-150.00  156
 23  ω    -57.00 -29.00   0.50   13.00    --  -95.95  50.00-120.00   56
 24  ω     84.00 169.00   0.50   13.00    --   97.51  17.00 150.00  170
 25  ω     31.00  68.00   0.50   13.00    --   97.51 -59.00 150.00   74
 26  ω     41.00  82.00   0.50   13.00    --   97.51 -68.00   0.00   82
 27  ω     32.00 126.00   0.50   13.00    --   97.51 -86.00   0.00  188
 28  ω   -113.00 -64.00   0.50   13.00    --  -95.95 125.00  -1.00   98
 29  ω    109.00 153.00   0.50   13.00    --   97.51  33.00-150.00   88
;
_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                4143
_reflns_number_total             5884
_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 1.171.42.57a (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    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0639
_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)+(0.1230P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 O4, O4A, O3A, O6, Cl1A, Cl1, O5A, O3, O5, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C12A, O2A, O2, C11A, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Cl1A)=Sof(O4A)=Sof(O6A)=Sof(O5A)=Sof(O3A)=1-FVAR(1)
 Sof(Cl1)=Sof(O3)=Sof(O5)=Sof(O6)=Sof(O4)=FVAR(1)
 Sof(H13C)=Sof(H13D)=Sof(H10C)=Sof(H10D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=
 Sof(O2A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=1-FVAR(2)
 Sof(O2)=Sof(H13A)=Sof(H13B)=Sof(H10A)=Sof(H10B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C15(H15A,H15B), C6(H6A,H6B), C14(H14A,H14B), C7(H7A,H7B),
 C16(H16A,H16B), C8(H8A,H8B), C13(H13A,H13B), C13(H13C,H13D), C9(H9A,H9B),
 C10(H10A,H10B), C10(H10C,H10D), C12(H12A,H12B), C11(H11A,H11B), C12A(H12C,
 H12D), C11A(H11C,H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C2(H2), C24(H24), C4(H4), C21(H21), C25(H25), C3(H3), C26(H26),
 C18(H18), C20(H20), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.58755(6) 0.37453(3) 0.39656(3) 0.0353(2) Uani 1 1 d . . . . .
Cl1 Cl 0.9850(4) 0.1265(3) 0.2724(2) 0.0671(12) Uani 0.803(8) 1 d . U P A 1
N1 N 0.5335(3) 0.48548(17) 0.34612(15) 0.0376(7) Uani 1 1 d . . . . .
O1 O 0.6066(4) 0.37118(18) 0.11558(16) 0.0639(9) Uani 1 1 d . . . . .
N5 N 0.5568(3) 0.24376(18) 0.38276(15) 0.0397(7) Uani 1 1 d . . . . .
N2 N 0.7493(3) 0.40088(18) 0.32278(16) 0.0393(7) Uani 1 1 d . . . . .
N3 N 0.3721(3) 0.35888(17) 0.33980(16) 0.0399(7) Uani 1 1 d . . . . .
N4 N 0.7733(3) 0.37078(18) 0.45744(16) 0.0419(8) Uani 1 1 d . . . . .
N6 N 0.5044(4) 0.3881(2) 0.48626(18) 0.0487(8) Uani 1 1 d . . . . .
N7 N 0.4070(4) 0.3908(2) 0.51200(18) 0.0541(9) Uani 1 1 d . . . . .
C1 C 0.4076(4) 0.5087(2) 0.33795(18) 0.0382(8) Uani 1 1 d . . . . .
O3 O 1.1135(4) 0.1327(2) 0.2908(3) 0.0740(17) Uani 0.803(8) 1 d . U P A 1
O5 O 0.9539(5) 0.0480(3) 0.2375(3) 0.0659(14) Uani 0.803(8) 1 d . U P A 1
C5 C 0.6254(4) 0.5338(2) 0.32113(18) 0.0397(9) Uani 1 1 d . . . . .
C23 C 0.4311(4) 0.2171(2) 0.37859(18) 0.0388(9) Uani 1 1 d . . . . .
C22 C 0.3265(4) 0.2836(2) 0.37421(19) 0.0398(9) Uani 1 1 d . . . . .
H22A H 0.2465 0.2613 0.3485 0.048 Uiso 1 1 calc R U . . .
H22B H 0.3049 0.2988 0.4206 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3135(4) 0.4411(2) 0.3569(2) 0.0389(8) Uani 1 1 d . . . . .
H15A H 0.3018 0.4438 0.4062 0.047 Uiso 1 1 calc R U . . .
H15B H 0.2273 0.4486 0.3308 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6531(4) 0.1855(2) 0.3881(2) 0.0475(10) Uani 1 1 d . . . . .
H27 H 0.7412 0.2043 0.3906 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7591(4) 0.4951(2) 0.3271(2) 0.0426(9) Uani 1 1 d . . . . .
H6A H 0.8089 0.5165 0.2899 0.051 Uiso 1 1 calc R U . . .
H6B H 0.8066 0.5115 0.3711 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8839(4) 0.3676(2) 0.4266(2) 0.0472(10) Uani 1 1 d . . . . .
C2 C 0.3693(4) 0.5856(2) 0.3090(2) 0.0461(10) Uani 1 1 d . . . . .
H2 H 0.2802 0.6023 0.3041 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3683(4) 0.3470(2) 0.2649(2) 0.0452(10) Uani 1 1 d . . . . .
H14A H 0.4185 0.2951 0.2566 0.054 Uiso 1 1 calc R U . . .
H14B H 0.4154 0.3951 0.2462 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4003(5) 0.1319(2) 0.3799(2) 0.0483(10) Uani 1 1 d . . . . .
H24 H 0.3117 0.1141 0.3772 0.058 Uiso 1 1 calc R U . . .
O2 O 0.3393(5) 0.3820(2) 0.12108(19) 0.0581(16) Uani 0.733(9) 1 d . U P B 1
C7 C 0.7078(4) 0.3698(2) 0.25376(19) 0.0443(10) Uani 1 1 d . . . . .
H7A H 0.6210 0.3947 0.2398 0.053 Uiso 1 1 calc R U . . .
H7B H 0.6953 0.3078 0.2569 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8731(4) 0.3639(2) 0.3509(2) 0.0432(9) Uani 1 1 d . . . . .
H16A H 0.9466 0.3953 0.3336 0.052 Uiso 1 1 calc R U . . .
H16B H 0.8782 0.3043 0.3359 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5936(5) 0.6115(2) 0.2917(2) 0.0512(11) Uani 1 1 d . . . . .
H4 H 0.6591 0.6461 0.2748 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7810(5) 0.3716(3) 0.5265(2) 0.0521(11) Uani 1 1 d . . . . .
H21 H 0.7024 0.3741 0.5482 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5004(5) 0.0728(2) 0.3852(2) 0.0585(12) Uani 1 1 d . . . . .
H25 H 0.4807 0.0140 0.3855 0.070 Uiso 1 1 calc R U . . .
C3 C 0.4669(5) 0.6375(2) 0.2873(2) 0.0525(11) Uani 1 1 d . . . . .
H3 H 0.4446 0.6919 0.2692 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6285(5) 0.0995(3) 0.3901(2) 0.0594(12) Uani 1 1 d . . . . .
H26 H 0.6983 0.0599 0.3948 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7961(5) 0.3864(3) 0.1958(2) 0.0536(11) Uani 1 1 d . . . . .
H8A H 0.8018 0.4479 0.1870 0.064 Uiso 1 1 calc R U . . .
H8B H 0.8853 0.3647 0.2087 0.064 Uiso 1 1 calc R U . . .
C18 C 1.0043(5) 0.3664(3) 0.4650(3) 0.0620(13) Uani 1 1 d . . . . .
H18 H 1.0825 0.3661 0.4428 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2373(5) 0.3399(3) 0.2245(2) 0.0583(12) Uani 1 1 d . . . . .
H13A H 0.1895 0.3943 0.2255 0.070 Uiso 0.733(9) 1 calc R U P B 1
H13B H 0.1842 0.2953 0.2439 0.070 Uiso 0.733(9) 1 calc R U P B 1
H13C H 0.1999 0.2842 0.2352 0.070 Uiso 0.267(9) 1 calc R U P B 2
H13D H 0.1798 0.3837 0.2417 0.070 Uiso 0.267(9) 1 calc R U P B 2
C9 C 0.7369(5) 0.3415(3) 0.1326(2) 0.0600(13) Uani 1 1 d . . . . .
H9A H 0.7904 0.3525 0.0942 0.072 Uiso 1 1 calc R U . . .
H9B H 0.7359 0.2797 0.1408 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5246(6) 0.3152(3) 0.0748(2) 0.0649(13) Uani 1 1 d . . . . .
H10A H 0.5144 0.2610 0.0990 0.078 Uiso 0.733(9) 1 calc R U P B 1
H10B H 0.5622 0.3032 0.0313 0.078 Uiso 0.733(9) 1 calc R U P B 1
H10C H 0.5479 0.2568 0.0897 0.078 Uiso 0.267(9) 1 calc R U P B 2
H10D H 0.5480 0.3207 0.0273 0.078 Uiso 0.267(9) 1 calc R U P B 2
C20 C 0.8968(5) 0.3691(3) 0.5660(3) 0.0667(14) Uani 1 1 d . . . . .
H20 H 0.8988 0.3697 0.6143 0.080 Uiso 1 1 calc R U . . .
O6 O 0.9234(8) 0.1950(3) 0.2352(4) 0.109(3) Uani 0.803(8) 1 d . U P A 1
N8 N 0.3121(5) 0.3929(4) 0.5375(2) 0.113(2) Uani 1 1 d . . . . .
C19 C 1.0106(5) 0.3656(3) 0.5348(3) 0.0730(15) Uani 1 1 d . . . . .
H19 H 1.0926 0.3628 0.5613 0.088 Uiso 1 1 calc R U . . .
C12 C 0.2637(10) 0.3163(5) 0.1473(4) 0.054(2) Uani 0.733(9) 1 d . U P B 1
H12A H 0.3114 0.2618 0.1466 0.065 Uiso 0.733(9) 1 calc R U P B 1
H12B H 0.1797 0.3102 0.1189 0.065 Uiso 0.733(9) 1 calc R U P B 1
C11 C 0.3971(11) 0.3585(5) 0.0619(4) 0.062(2) Uani 0.733(9) 1 d . U P B 1
H11A H 0.4092 0.4100 0.0345 0.075 Uiso 0.733(9) 1 calc R U P B 1
H11B H 0.3362 0.3206 0.0344 0.075 Uiso 0.733(9) 1 calc R U P B 1
O4 O 0.9149(10) 0.1323(6) 0.3322(5) 0.146(3) Uani 0.803(8) 1 d . U P A 1
Cl1A Cl 0.9824(10) 0.1326(10) 0.2814(10) 0.046(3) Uani 0.197(8) 1 d . U P A 2
O4A O 0.938(2) 0.0550(13) 0.2761(13) 0.070(5) Uani 0.197(8) 1 d . U P A 2
O6A O 1.065(2) 0.1678(11) 0.2207(11) 0.086(7) Uani 0.197(8) 1 d . U P A 2
O5A O 1.002(2) 0.1610(15) 0.3562(12) 0.087(6) Uani 0.197(8) 1 d . U P A 2
O3A O 0.8912(15) 0.1756(12) 0.2805(12) 0.057(4) Uani 0.197(8) 1 d . U P A 2
C12A C 0.229(3) 0.3472(12) 0.1561(12) 0.045(5) Uani 0.267(9) 1 d . U P B 2
H12C H 0.2312 0.4075 0.1425 0.054 Uiso 0.267(9) 1 calc R U P B 2
H12D H 0.1474 0.3214 0.1352 0.054 Uiso 0.267(9) 1 calc R U P B 2
O2A O 0.3391(15) 0.3038(8) 0.1356(7) 0.059(5) Uani 0.267(9) 1 d . U P B 2
C11A C 0.383(3) 0.3226(14) 0.0729(12) 0.064(6) Uani 0.267(9) 1 d . U P B 2
H11C H 0.3572 0.3811 0.0596 0.077 Uiso 0.267(9) 1 calc R U P B 2
H11D H 0.3422 0.2836 0.0379 0.077 Uiso 0.267(9) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 N1 2.065(3) . ?
Co01 N5 2.103(3) . ?
Co01 N2 2.344(3) . ?
Co01 N3 2.400(4) . ?
Co01 N4 2.159(4) . ?
Co01 N6 2.044(3) . ?
Cl1 O3 1.341(6) . ?
Cl1 O5 1.439(6) . ?
Cl1 O6 1.422(7) . ?
Cl1 O4 1.439(8) . ?
N1 C1 1.340(5) . ?
N1 C5 1.343(4) . ?
O1 C9 1.429(6) . ?
O1 C10 1.419(6) . ?
N5 C23 1.354(5) . ?
N5 C27 1.348(5) . ?
N2 C6 1.494(4) . ?
N2 C7 1.471(5) . ?
N2 C16 1.462(5) . ?
N3 C22 1.467(4) . ?
N3 C15 1.483(4) . ?
N3 C14 1.483(5) . ?
N4 C17 1.339(5) . ?
N4 C21 1.354(5) . ?
N6 N7 1.164(5) . ?
N7 N8 1.138(5) . ?
C1 C15 1.510(5) . ?
C1 C2 1.384(5) . ?
C5 C6 1.498(5) . ?
C5 C4 1.385(5) . ?
C23 C22 1.499(5) . ?
C23 C24 1.384(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C26 1.383(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C17 C16 1.487(6) . ?
C17 C18 1.389(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.504(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(6) . ?
O2 C12 1.423(9) . ?
O2 C11 1.406(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.546(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.361(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.362(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(7) . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C12 1.612(10) . ?
C13 C12A 1.35(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.480(11) . ?
C10 C11A 1.45(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.371(7) . ?
C19 H19 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
Cl1A O4A 1.31(3) . ?
Cl1A O6A 1.63(2) . ?
Cl1A O5A 1.54(3) . ?
Cl1A O3A 1.16(2) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A O2A 1.41(2) . ?
O2A C11A 1.39(3) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co01 N5 137.77(12) . . ?
N1 Co01 N2 74.09(11) . . ?
N1 Co01 N3 70.57(11) . . ?
N1 Co01 N4 118.38(12) . . ?
N5 Co01 N2 101.59(11) . . ?
N5 Co01 N3 73.59(11) . . ?
N5 Co01 N4 99.17(12) . . ?
N2 Co01 N3 113.96(11) . . ?
N4 Co01 N2 73.03(12) . . ?
N4 Co01 N3 170.54(11) . . ?
N6 Co01 N1 102.21(13) . . ?
N6 Co01 N5 98.33(12) . . ?
N6 Co01 N2 153.44(14) . . ?
N6 Co01 N3 88.40(13) . . ?
N6 Co01 N4 86.64(14) . . ?
O3 Cl1 O5 111.2(4) . . ?
O3 Cl1 O6 117.7(5) . . ?
O3 Cl1 O4 109.2(6) . . ?
O5 Cl1 O4 109.9(5) . . ?
O6 Cl1 O5 109.9(4) . . ?
O6 Cl1 O4 98.1(6) . . ?
C1 N1 Co01 120.3(2) . . ?
C1 N1 C5 120.3(3) . . ?
C5 N1 Co01 119.4(3) . . ?
C10 O1 C9 115.0(3) . . ?
C23 N5 Co01 116.4(2) . . ?
C27 N5 Co01 124.0(3) . . ?
C27 N5 C23 118.8(3) . . ?
C6 N2 Co01 101.0(2) . . ?
C7 N2 Co01 110.6(2) . . ?
C7 N2 C6 113.4(3) . . ?
C16 N2 Co01 109.7(2) . . ?
C16 N2 C6 109.0(3) . . ?
C16 N2 C7 112.6(3) . . ?
C22 N3 Co01 100.9(2) . . ?
C22 N3 C15 116.8(3) . . ?
C22 N3 C14 112.1(3) . . ?
C15 N3 Co01 100.4(2) . . ?
C15 N3 C14 111.3(3) . . ?
C14 N3 Co01 114.5(2) . . ?
C17 N4 Co01 119.6(3) . . ?
C17 N4 C21 118.8(4) . . ?
C21 N4 Co01 121.6(3) . . ?
N7 N6 Co01 145.6(3) . . ?
N8 N7 N6 179.5(6) . . ?
N1 C1 C15 114.2(3) . . ?
N1 C1 C2 121.6(3) . . ?
C2 C1 C15 123.9(4) . . ?
N1 C5 C6 114.3(3) . . ?
N1 C5 C4 120.7(4) . . ?
C4 C5 C6 125.0(3) . . ?
N5 C23 C22 117.5(3) . . ?
N5 C23 C24 121.3(4) . . ?
C24 C23 C22 121.2(4) . . ?
N3 C22 C23 109.7(3) . . ?
N3 C22 H22A 109.7 . . ?
N3 C22 H22B 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N3 C15 C1 106.3(3) . . ?
N3 C15 H15A 110.5 . . ?
N3 C15 H15B 110.5 . . ?
C1 C15 H15A 110.5 . . ?
C1 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
N5 C27 H27 118.7 . . ?
N5 C27 C26 122.6(4) . . ?
C26 C27 H27 118.7 . . ?
N2 C6 C5 110.2(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 . . ?
N4 C17 C16 117.9(4) . . ?
N4 C17 C18 120.3(4) . . ?
C18 C17 C16 121.8(4) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.3(4) . . ?
C3 C2 H2 121.4 . . ?
N3 C14 H14A 107.7 . . ?
N3 C14 H14B 107.7 . . ?
N3 C14 C13 118.4(4) . . ?
H14A C14 H14B 107.1 . . ?
C13 C14 H14A 107.7 . . ?
C13 C14 H14B 107.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C11 O2 C12 113.2(6) . . ?
N2 C7 H7A 107.5 . . ?
N2 C7 H7B 107.5 . . ?
N2 C7 C8 119.1(4) . . ?
H7A C7 H7B 107.0 . . ?
C8 C7 H7A 107.5 . . ?
C8 C7 H7B 107.5 . . ?
N2 C16 C17 110.3(3) . . ?
N2 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
N4 C21 H21 118.6 . . ?
N4 C21 C20 122.8(4) . . ?
C20 C21 H21 118.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C27 C26 H26 120.8 . . ?
C25 C26 C27 118.3(4) . . ?
C25 C26 H26 120.8 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 C7 108.1(4) . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
C14 C13 H13C 107.4 . . ?
C14 C13 H13D 107.4 . . ?
C14 C13 C12 107.2(5) . . ?
H13A C13 H13B 108.5 . . ?
H13C C13 H13D 107.0 . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
C12A C13 C14 119.5(12) . . ?
C12A C13 H13C 107.4 . . ?
C12A C13 H13D 107.4 . . ?
O1 C9 C8 109.7(3) . . ?
O1 C9 H9A 109.7 . . ?
O1 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O1 C10 H10A 110.5 . . ?
O1 C10 H10B 110.5 . . ?
O1 C10 H10C 107.3 . . ?
O1 C10 H10D 107.3 . . ?
O1 C10 C11 106.2(5) . . ?
O1 C10 C11A 120.2(9) . . ?
H10A C10 H10B 108.7 . . ?
H10C C10 H10D 106.9 . . ?
C11 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
C11A C10 H10C 107.3 . . ?
C11A C10 H10D 107.3 . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.8(5) . . ?
C19 C20 H20 120.6 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
O2 C12 C13 108.6(6) . . ?
O2 C12 H12A 110.0 . . ?
O2 C12 H12B 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O2 C11 C10 114.6(6) . . ?
O2 C11 H11A 108.6 . . ?
O2 C11 H11B 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
O4A Cl1A O6A 117.6(16) . . ?
O4A Cl1A O5A 111.3(16) . . ?
O5A Cl1A O6A 125.1(14) . . ?
O3A Cl1A O4A 105.8(15) . . ?
O3A Cl1A O6A 105.4(17) . . ?
O3A Cl1A O5A 82.9(17) . . ?
C13 C12A H12C 110.6 . . ?
C13 C12A H12D 110.6 . . ?
C13 C12A O2A 106(2) . . ?
H12C C12A H12D 108.8 . . ?
O2A C12A H12C 110.6 . . ?
O2A C12A H12D 110.6 . . ?
C11A O2A C12A 119.2(19) . . ?
C10 C11A H11C 109.3 . . ?
C10 C11A H11D 109.3 . . ?
O2A C11A C10 112(2) . . ?
O2A C11A H11C 109.3 . . ?
O2A C11A H11D 109.3 . . ?
H11C C11A H11D 108.0 . . ?

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
Co01 N1 C1 C15 -10.2(4) . . . . ?
Co01 N1 C1 C2 175.1(3) . . . . ?
Co01 N1 C5 C6 6.1(4) . . . . ?
Co01 N1 C5 C4 -175.1(3) . . . . ?
Co01 N5 C23 C22 8.5(4) . . . . ?
Co01 N5 C23 C24 -170.1(3) . . . . ?
Co01 N5 C27 C26 168.9(3) . . . . ?
Co01 N2 C6 C5 -45.8(3) . . . . ?
Co01 N2 C7 C8 175.7(3) . . . . ?
Co01 N2 C16 C17 -33.1(4) . . . . ?
Co01 N3 C22 C23 -45.8(3) . . . . ?
Co01 N3 C15 C1 51.1(3) . . . . ?
Co01 N3 C14 C13 -177.7(3) . . . . ?
Co01 N4 C17 C16 -1.9(4) . . . . ?
Co01 N4 C17 C18 179.0(3) . . . . ?
Co01 N4 C21 C20 179.8(3) . . . . ?
N1 C1 C15 N3 -32.9(4) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
N1 C5 C6 N2 31.0(4) . . . . ?
N1 C5 C4 C3 -1.2(6) . . . . ?
O1 C10 C11 O2 -57.0(8) . . . . ?
O1 C10 C11A O2A -65.7(18) . . . . ?
N5 C23 C22 N3 30.2(4) . . . . ?
N5 C23 C24 C25 -0.4(6) . . . . ?
N5 C27 C26 C25 1.2(7) . . . . ?
N2 C7 C8 C9 175.1(4) . . . . ?
N3 C14 C13 C12 -173.2(4) . . . . ?
N3 C14 C13 C12A 165.9(10) . . . . ?
N4 C17 C16 N2 24.9(5) . . . . ?
N4 C17 C18 C19 2.2(7) . . . . ?
N4 C21 C20 C19 0.1(7) . . . . ?
C1 N1 C5 C6 -173.3(3) . . . . ?
C1 N1 C5 C4 5.4(5) . . . . ?
C1 C2 C3 C4 3.0(6) . . . . ?
C5 N1 C1 C15 169.3(3) . . . . ?
C5 N1 C1 C2 -5.5(5) . . . . ?
C5 C4 C3 C2 -3.0(7) . . . . ?
C23 N5 C27 C26 -0.6(6) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C22 N3 C15 C1 159.0(3) . . . . ?
C22 N3 C14 C13 68.1(4) . . . . ?
C22 C23 C24 C25 -178.9(4) . . . . ?
C15 N3 C22 C23 -153.5(3) . . . . ?
C15 N3 C14 C13 -64.8(4) . . . . ?
C15 C1 C2 C3 -172.9(4) . . . . ?
C27 N5 C23 C22 178.7(3) . . . . ?
C27 N5 C23 C24 0.2(5) . . . . ?
C6 N2 C7 C8 63.2(5) . . . . ?
C6 N2 C16 C17 76.5(4) . . . . ?
C6 C5 C4 C3 177.4(4) . . . . ?
C17 N4 C21 C20 -0.2(6) . . . . ?
C17 C18 C19 C20 -2.3(8) . . . . ?
C2 C1 C15 N3 141.6(4) . . . . ?
C14 N3 C22 C23 76.4(4) . . . . ?
C14 N3 C15 C1 -70.4(4) . . . . ?
C14 C13 C12 O2 -60.3(7) . . . . ?
C14 C13 C12A O2A 39.7(18) . . . . ?
C24 C23 C22 N3 -151.3(3) . . . . ?
C24 C25 C26 C27 -1.4(7) . . . . ?
C7 N2 C6 C5 72.5(4) . . . . ?
C7 N2 C16 C17 -156.7(3) . . . . ?
C7 C8 C9 O1 57.8(5) . . . . ?
C16 N2 C6 C5 -161.2(3) . . . . ?
C16 N2 C7 C8 -61.2(4) . . . . ?
C16 C17 C18 C19 -176.8(4) . . . . ?
C4 C5 C6 N2 -147.7(4) . . . . ?
C21 N4 C17 C16 178.1(3) . . . . ?
C21 N4 C17 C18 -0.9(5) . . . . ?
C21 C20 C19 C18 1.2(8) . . . . ?
C18 C17 C16 N2 -156.1(4) . . . . ?
C13 C12A O2A C11A -158.6(16) . . . . ?
C9 O1 C10 C11 -178.7(5) . . . . ?
C9 O1 C10 C11A 159.2(12) . . . . ?
C10 O1 C9 C8 -157.8(4) . . . . ?
C12 O2 C11 C10 -85.9(9) . . . . ?
C11 O2 C12 C13 164.1(6) . . . . ?
C12A O2A C11A C10 146.4(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 197.5 34.1 '2 CH3OH'
2 0.000 0.500 0.000 197.5 34.1 '2 CH3OH'

_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_20240708-CP-EZ9
_database_code_depnum_ccdc_archive 'CCDC 2371458'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.20980(10)
_cell_length_b                   32.9484(3)
_cell_length_c                   9.78030(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2967.81(5)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  'P 2c -2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co -2.3653 3.6143 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C29 H35 Co N7 O2 S2  '
_chemical_formula_moiety         'C29 H35 Co N7 O2 S2  '
_chemical_compound_source        .
_chemical_formula_weight         636.71


_cell_measurement_reflns_used    22492
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      79.74
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    6.171

# Sheldrick geometric approximatio 0.57 0.69 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.69
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_device       Area
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
; 
 'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021) 
;
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            30483
_diffrn_reflns_av_unetI/netI     2.256
_reflns_number_total             6088
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 6088 
# Number of reflections with Friedels Law is 3411 
# Theoretical number of reflections is about 3240 


_diffrn_reflns_theta_min         2.682
# The actual theta max before filtering is 80.023 
_diffrn_reflns_theta_max         73.823
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        80.17
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              42
_reflns_limit_l_min              -12
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   1.75
_oxford_diffrn_Wilson_scale      0.29

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.25
_refine_diff_density_max         0.18


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     1
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5758
_refine_ls_R_factor_ref          0.0274
_refine_ls_wR_factor_ref         0.0733
_refine_ls_goodness_of_fit_ref   0.9526
_refine_ls_shift/su_max          0.0020007
_refine_ls_shift/su_mean         0.0000788


# Computed with I/sigma = -10 
_reflns_number_all               5758
_refine_ls_R_factor_all          0.0274
_refine_ls_wR_factor_all         0.0733

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5642
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_gt          0.0730

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  -0.(0) # for 2157 Friedel pairs 
_oxford_Bijvoet_difference       -0.0264(12) # for 2157 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          -0.0227(19) # for 2677 Friedel pairs 
_refine_ls_abs_structure_Flack   -0.0264(12)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 2157 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 1.45P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.56415(3) 0.349350(8) 0.63910(5) 0.0148 1.0000 Uani . . . . . .
C1 C 0.48168(19) 0.43780(5) 0.6474(2) 0.0159 1.0000 Uani . . . . . .
C2 C 0.3922(2) 0.47070(6) 0.6764(2) 0.0185 1.0000 Uani . . . . . .
C3 C 0.2466(2) 0.46378(6) 0.7038(2) 0.0195 1.0000 Uani . . . . . .
C4 C 0.1921(2) 0.42466(6) 0.6957(2) 0.0186 1.0000 Uani . . . . . .
C5 C 0.28662(19) 0.39304(6) 0.66512(19) 0.0161 1.0000 Uani . . . . . .
C6 C 0.23916(19) 0.34936(6) 0.6485(2) 0.0179 1.0000 Uani . . . . . .
C7 C 0.3266(2) 0.33749(6) 0.4144(2) 0.0178 1.0000 Uani . . . . . .
C8 C 0.1845(2) 0.32433(6) 0.3459(2) 0.0197 1.0000 Uani . . . . . .
C9 C 0.1993(2) 0.32963(6) 0.1924(2) 0.0228 1.0000 Uani . . . . . .
C10 C 0.3129(2) 0.37576(6) 0.0406(2) 0.0225 1.0000 Uani . . . . . .
C11 C 0.3590(2) 0.41944(6) 0.0254(2) 0.0219 1.0000 Uani . . . . . .
C12 C 0.5978(2) 0.41682(6) 0.1222(2) 0.0195 1.0000 Uani . . . . . .
C13 C 0.6439(2) 0.39775(5) 0.2570(2) 0.0188 1.0000 Uani . . . . . .
C14 C 0.6254(2) 0.42776(6) 0.3739(2) 0.0175 1.0000 Uani . . . . . .
C15 C 0.6401(2) 0.44278(5) 0.61389(19) 0.0165 1.0000 Uani . . . . . .
C16 C 0.3406(2) 0.28356(6) 0.5855(2) 0.0196 1.0000 Uani . . . . . .
C17 C 0.4072(2) 0.27365(6) 0.7223(2) 0.0185 1.0000 Uani . . . . . .
C18 C 0.3779(2) 0.23729(6) 0.7880(2) 0.0236 1.0000 Uani . . . . . .
C19 C 0.4375(2) 0.22999(7) 0.9164(2) 0.0258 1.0000 Uani . . . . . .
C20 C 0.5244(2) 0.25947(6) 0.9753(2) 0.0231 1.0000 Uani . . . . . .
C21 C 0.5523(2) 0.29451(6) 0.9020(2) 0.0188 1.0000 Uani . . . . . .
C22 C 0.8405(2) 0.40636(6) 0.5018(2) 0.0174 1.0000 Uani . . . . . .
C23 C 0.9355(2) 0.44124(6) 0.4536(2) 0.0181 1.0000 Uani . . . . . .
C24 C 1.0385(2) 0.43555(7) 0.3509(2) 0.0241 1.0000 Uani . . . . . .
C25 C 1.1319(3) 0.46727(7) 0.3190(2) 0.0296 1.0000 Uani . . . . . .
C26 C 1.1168(2) 0.50383(7) 0.3860(2) 0.0275 1.0000 Uani . . . . . .
C27 C 1.0091(2) 0.50719(6) 0.4849(2) 0.0231 1.0000 Uani . . . . . .
C28 C 0.7223(2) 0.30227(5) 0.4015(2) 0.0178 1.0000 Uani . . . . . .
C29 C 0.8124(2) 0.37242(5) 0.8541(2) 0.0168 1.0000 Uani . . . . . .
N1 N 0.42964(15) 0.39958(4) 0.64751(18) 0.0153 1.0000 Uani . . . . . .
N2 N 0.34435(17) 0.32750(5) 0.56109(16) 0.0160 1.0000 Uani . . . . . .
N3 N 0.68238(17) 0.41339(5) 0.50700(17) 0.0159 1.0000 Uani . . . . . .
N4 N 0.49569(17) 0.30178(5) 0.77710(18) 0.0179 1.0000 Uani . . . . . .
N5 N 0.92102(17) 0.47669(5) 0.52012(18) 0.0204 1.0000 Uani . . . . . .
N6 N 0.66371(18) 0.31510(5) 0.49834(18) 0.0205 1.0000 Uani . . . . . .
N7 N 0.72093(17) 0.36547(5) 0.77486(19) 0.0201 1.0000 Uani . . . . . .
O1 O 0.23628(15) 0.37104(4) 0.16461(15) 0.0215 1.0000 Uani . . . . . .
O2 O 0.45348(14) 0.43271(4) 0.13166(15) 0.0205 1.0000 Uani . . . . . .
S1 S 0.80401(6) 0.284619(16) 0.26658(7) 0.0269 1.0000 Uani . . . . . .
S2 S 0.93859(5) 0.382089(15) 0.96539(7) 0.0227 1.0000 Uani . . . . . .
H21 H 0.4337 0.4972 0.6764 0.0225 1.0000 Uiso R . . . . .
H31 H 0.1831 0.4857 0.7277 0.0260 1.0000 Uiso R . . . . .
H41 H 0.0936 0.4195 0.7120 0.0242 1.0000 Uiso R . . . . .
H62 H 0.2395 0.3364 0.7373 0.0244 1.0000 Uiso R . . . . .
H61 H 0.1416 0.3496 0.6080 0.0231 1.0000 Uiso R . . . . .
H72 H 0.3370 0.3664 0.4023 0.0239 1.0000 Uiso R . . . . .
H71 H 0.4094 0.3248 0.3674 0.0240 1.0000 Uiso R . . . . .
H82 H 0.0994 0.3399 0.3783 0.0262 1.0000 Uiso R . . . . .
H81 H 0.1672 0.2957 0.3616 0.0255 1.0000 Uiso R . . . . .
H92 H 0.1094 0.3222 0.1480 0.0288 1.0000 Uiso R . . . . .
H91 H 0.2803 0.3124 0.1568 0.0288 1.0000 Uiso R . . . . .
H102 H 0.3957 0.3569 0.0357 0.0288 1.0000 Uiso R . . . . .
H101 H 0.2461 0.3694 -0.0379 0.0290 1.0000 Uiso R . . . . .
H112 H 0.2708 0.4363 0.0289 0.0284 1.0000 Uiso R . . . . .
H111 H 0.4062 0.4224 -0.0627 0.0260 1.0000 Uiso R . . . . .
H122 H 0.6634 0.4392 0.1004 0.0256 1.0000 Uiso R . . . . .
H121 H 0.6063 0.3967 0.0499 0.0248 1.0000 Uiso R . . . . .
H131 H 0.7503 0.3898 0.2482 0.0239 1.0000 Uiso R . . . . .
H132 H 0.5919 0.3734 0.2737 0.0239 1.0000 Uiso R . . . . .
H141 H 0.6699 0.4538 0.3486 0.0243 1.0000 Uiso R . . . . .
H142 H 0.5246 0.4326 0.3856 0.0237 1.0000 Uiso R . . . . .
H151 H 0.6586 0.4709 0.5887 0.0210 1.0000 Uiso R . . . . .
H152 H 0.6973 0.4372 0.6931 0.0196 1.0000 Uiso R . . . . .
H161 H 0.2439 0.2729 0.5810 0.0245 1.0000 Uiso R . . . . .
H162 H 0.3978 0.2706 0.5158 0.0248 1.0000 Uiso R . . . . .
H181 H 0.3193 0.2173 0.7463 0.0306 1.0000 Uiso R . . . . .
H191 H 0.4200 0.2054 0.9624 0.0311 1.0000 Uiso R . . . . .
H201 H 0.5663 0.2565 1.0646 0.0297 1.0000 Uiso R . . . . .
H211 H 0.6146 0.3148 0.9391 0.0243 1.0000 Uiso R . . . . .
H221 H 0.8696 0.3992 0.5933 0.0228 1.0000 Uiso R . . . . .
H222 H 0.8588 0.3833 0.4417 0.0231 1.0000 Uiso R . . . . .
H241 H 1.0414 0.4103 0.3068 0.0311 1.0000 Uiso R . . . . .
H251 H 1.2055 0.4633 0.2534 0.0387 1.0000 Uiso R . . . . .
H261 H 1.1754 0.5260 0.3655 0.0341 1.0000 Uiso R . . . . .
H271 H 0.9987 0.5320 0.5305 0.0292 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.106(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 2.0689(15) yes
Co1 . N2 . 2.2799(15) yes
Co1 . N4 . 2.1623(16) yes
Co1 . N6 . 2.0024(17) yes
Co1 . N7 . 2.0323(17) yes
C1 . C2 . 1.391(3) yes
C1 . C15 . 1.505(3) yes
C1 . N1 . 1.348(2) yes
C2 . C3 . 1.387(3) yes
C2 . H21 . 0.953 no
C3 . C4 . 1.385(3) yes
C3 . H31 . 0.958 no
C4 . C5 . 1.390(3) yes
C4 . H41 . 0.936 no
C5 . C6 . 1.513(3) yes
C5 . N1 . 1.346(2) yes
C6 . N2 . 1.479(2) yes
C6 . H62 . 0.968 no
C6 . H61 . 0.982 no
C7 . C8 . 1.533(3) yes
C7 . N2 . 1.481(2) yes
C7 . H72 . 0.964 no
C7 . H71 . 0.984 no
C8 . C9 . 1.518(3) yes
C8 . H82 . 0.990 no
C8 . H81 . 0.967 no
C9 . O1 . 1.432(2) yes
C9 . H92 . 0.966 no
C9 . H91 . 0.999 no
C10 . C11 . 1.508(3) yes
C10 . O1 . 1.412(2) yes
C10 . H102 . 0.984 no
C10 . H101 . 1.006 no
C11 . O2 . 1.424(2) yes
C11 . H112 . 0.985 no
C11 . H111 . 0.970 no
C12 . C13 . 1.521(3) yes
C12 . O2 . 1.432(2) yes
C12 . H122 . 0.976 no
C12 . H121 . 0.972 no
C13 . C14 . 1.522(3) yes
C13 . H131 . 1.017 no
C13 . H132 . 0.950 no
C14 . N3 . 1.481(2) yes
C14 . H141 . 0.981 no
C14 . H142 . 0.949 no
C15 . N3 . 1.477(2) yes
C15 . H151 . 0.974 no
C15 . H152 . 0.955 no
C16 . C17 . 1.508(3) yes
C16 . N2 . 1.468(2) yes
C16 . H161 . 0.957 no
C16 . H162 . 0.962 no
C17 . C18 . 1.386(3) yes
C17 . N4 . 1.346(3) yes
C18 . C19 . 1.392(3) yes
C18 . H181 . 0.943 no
C19 . C20 . 1.385(3) yes
C19 . H191 . 0.941 no
C20 . C21 . 1.383(3) yes
C20 . H201 . 0.959 no
C21 . N4 . 1.349(3) yes
C21 . H211 . 0.953 no
C22 . C23 . 1.519(3) yes
C22 . N3 . 1.475(2) yes
C22 . H221 . 0.965 no
C22 . H222 . 0.975 no
C23 . C24 . 1.394(3) yes
C23 . N5 . 1.344(3) yes
C24 . C25 . 1.389(3) yes
C24 . H241 . 0.936 no
C25 . C26 . 1.379(3) yes
C25 . H251 . 0.941 no
C26 . C27 . 1.390(3) yes
C26 . H261 . 0.929 no
C27 . N5 . 1.337(3) yes
C27 . H271 . 0.937 no
C28 . N6 . 1.169(3) yes
C28 . S1 . 1.627(2) yes
C29 . N7 . 1.167(3) yes
C29 . S2 . 1.624(2) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 74.58(6) yes
N1 . Co1 . N4 . 112.35(6) yes
N2 . Co1 . N4 . 73.81(6) yes
N1 . Co1 . N6 . 138.80(7) yes
N2 . Co1 . N6 . 89.92(6) yes
N4 . Co1 . N6 . 98.87(7) yes
N1 . Co1 . N7 . 100.97(6) yes
N2 . Co1 . N7 . 158.75(6) yes
N4 . Co1 . N7 . 89.36(7) yes
N6 . Co1 . N7 . 105.73(7) yes
C2 . C1 . C15 . 122.27(16) yes
C2 . C1 . N1 . 121.18(17) yes
C15 . C1 . N1 . 116.55(15) yes
C1 . C2 . C3 . 118.95(18) yes
C1 . C2 . H21 . 118.5 no
C3 . C2 . H21 . 122.6 no
C2 . C3 . C4 . 119.52(18) yes
C2 . C3 . H31 . 120.9 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 118.84(18) yes
C3 . C4 . H41 . 120.8 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 123.72(16) yes
C4 . C5 . N1 . 121.36(17) yes
C6 . C5 . N1 . 114.92(16) yes
C5 . C6 . N2 . 109.64(15) yes
C5 . C6 . H62 . 108.8 no
N2 . C6 . H62 . 107.5 no
C5 . C6 . H61 . 107.5 no
N2 . C6 . H61 . 111.7 no
H62 . C6 . H61 . 111.6 no
C8 . C7 . N2 . 117.05(16) yes
C8 . C7 . H72 . 108.1 no
N2 . C7 . H72 . 109.1 no
C8 . C7 . H71 . 109.6 no
N2 . C7 . H71 . 105.8 no
H72 . C7 . H71 . 106.6 no
C7 . C8 . C9 . 108.87(17) yes
C7 . C8 . H82 . 112.9 no
C9 . C8 . H82 . 109.2 no
C7 . C8 . H81 . 110.3 no
C9 . C8 . H81 . 106.5 no
H82 . C8 . H81 . 108.9 no
C8 . C9 . O1 . 108.57(16) yes
C8 . C9 . H92 . 109.8 no
O1 . C9 . H92 . 111.0 no
C8 . C9 . H91 . 110.3 no
O1 . C9 . H91 . 107.3 no
H92 . C9 . H91 . 109.9 no
C11 . C10 . O1 . 109.30(16) yes
C11 . C10 . H102 . 112.3 no
O1 . C10 . H102 . 111.1 no
C11 . C10 . H101 . 107.2 no
O1 . C10 . H101 . 109.1 no
H102 . C10 . H101 . 107.7 no
C10 . C11 . O2 . 113.15(16) yes
C10 . C11 . H112 . 107.7 no
O2 . C11 . H112 . 107.7 no
C10 . C11 . H111 . 108.1 no
O2 . C11 . H111 . 110.1 no
H112 . C11 . H111 . 110.1 no
C13 . C12 . O2 . 110.74(15) yes
C13 . C12 . H122 . 109.2 no
O2 . C12 . H122 . 108.2 no
C13 . C12 . H121 . 109.0 no
O2 . C12 . H121 . 111.8 no
H122 . C12 . H121 . 107.9 no
C12 . C13 . C14 . 110.60(15) yes
C12 . C13 . H131 . 107.6 no
C14 . C13 . H131 . 109.8 no
C12 . C13 . H132 . 111.0 no
C14 . C13 . H132 . 111.3 no
H131 . C13 . H132 . 106.4 no
C13 . C14 . N3 . 114.40(15) yes
C13 . C14 . H141 . 109.3 no
N3 . C14 . H141 . 110.7 no
C13 . C14 . H142 . 108.0 no
N3 . C14 . H142 . 107.1 no
H141 . C14 . H142 . 106.9 no
C1 . C15 . N3 . 109.77(14) yes
C1 . C15 . H151 . 109.2 no
N3 . C15 . H151 . 113.5 no
C1 . C15 . H152 . 109.7 no
N3 . C15 . H152 . 107.7 no
H151 . C15 . H152 . 106.9 no
C17 . C16 . N2 . 110.38(15) yes
C17 . C16 . H161 . 109.9 no
N2 . C16 . H161 . 112.0 no
C17 . C16 . H162 . 108.0 no
N2 . C16 . H162 . 108.1 no
H161 . C16 . H162 . 108.3 no
C16 . C17 . C18 . 121.30(18) yes
C16 . C17 . N4 . 116.78(17) yes
C18 . C17 . N4 . 121.91(18) yes
C17 . C18 . C19 . 119.42(19) yes
C17 . C18 . H181 . 120.9 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 118.85(19) yes
C18 . C19 . H191 . 120.8 no
C20 . C19 . H191 . 120.3 no
C19 . C20 . C21 . 118.5(2) yes
C19 . C20 . H201 . 122.7 no
C21 . C20 . H201 . 118.8 no
C20 . C21 . N4 . 123.11(18) yes
C20 . C21 . H211 . 119.9 no
N4 . C21 . H211 . 117.0 no
C23 . C22 . N3 . 117.42(15) yes
C23 . C22 . H221 . 108.3 no
N3 . C22 . H221 . 106.3 no
C23 . C22 . H222 . 107.6 no
N3 . C22 . H222 . 108.3 no
H221 . C22 . H222 . 108.6 no
C22 . C23 . C24 . 120.92(18) yes
C22 . C23 . N5 . 116.74(17) yes
C24 . C23 . N5 . 122.21(18) yes
C23 . C24 . C25 . 118.9(2) yes
C23 . C24 . H241 . 118.0 no
C25 . C24 . H241 . 123.1 no
C24 . C25 . C26 . 119.2(2) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 121.1 no
C25 . C26 . C27 . 118.20(19) yes
C25 . C26 . H261 . 121.6 no
C27 . C26 . H261 . 120.1 no
C26 . C27 . N5 . 123.5(2) yes
C26 . C27 . H271 . 118.2 no
N5 . C27 . H271 . 118.2 no
N6 . C28 . S1 . 179.74(18) yes
N7 . C29 . S2 . 179.49(18) yes
Co1 . N1 . C1 . 122.32(12) yes
Co1 . N1 . C5 . 117.59(12) yes
C1 . N1 . C5 . 119.85(15) yes
C7 . N2 . C6 . 112.29(15) yes
C7 . N2 . C16 . 111.96(15) yes
C6 . N2 . C16 . 111.77(15) yes
C7 . N2 . Co1 . 110.61(11) yes
C6 . N2 . Co1 . 103.56(11) yes
C16 . N2 . Co1 . 106.15(11) yes
C14 . N3 . C15 . 108.60(14) yes
C14 . N3 . C22 . 111.67(15) yes
C15 . N3 . C22 . 112.79(14) yes
Co1 . N4 . C21 . 125.54(13) yes
Co1 . N4 . C17 . 115.29(13) yes
C21 . N4 . C17 . 118.16(17) yes
C23 . N5 . C27 . 117.95(18) yes
Co1 . N6 . C28 . 166.43(16) yes
Co1 . N7 . C29 . 176.16(15) yes
C9 . O1 . C10 . 112.73(16) yes
C12 . O2 . C11 . 114.06(15) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C2 . H21 . O2 2_665 170 0.95 2.57 3.513(3) yes
C22 . H221 . N7 . 128 0.96 2.50 3.188(3) yes



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
  Maximum value of SINTH/L**2   is    0.38800
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
6 1 4 x .
