# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Co1
_database_code_depnum_ccdc_archive 'CCDC 2105336'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-07-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 Cl2 Co N3, C H2 Cl2'
_chemical_formula_sum            'C33 H33 Cl4 Co N3'
_chemical_formula_weight         672.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Co Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8111(2)
_cell_length_b                   14.2113(3)
_cell_length_c                   25.8363(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.520(2)
_cell_angle_gamma                90
_cell_volume                     3220.15(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8467
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.5710
_cell_measurement_theta_min      3.5240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22545
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.461
_diffrn_reflns_theta_min         3.437
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -52.00   0.50    0.07    --  -47.20 -63.00-147.00  120
  2  ω    -60.00  15.00   0.50    0.07    --  -47.20  63.00 -10.00  150
  3  ω    -23.00  63.00   0.50    0.07    --   47.20 -63.00-147.00  172
  4  ω     51.00  77.00   0.50    0.07    --   47.20  63.00 -10.00   52
  5  ω   -167.00-121.00   0.50    0.40    --  -99.00 -63.00-147.00   92
  6  ω    -70.00 -28.00   0.50    0.40    --  -99.00  63.00 -10.00   84
  7  ω    117.00 143.00   0.50    0.40    --  103.25  63.00 -10.00   52
  8  ω     32.00  77.00   0.50    0.40    --  103.25 -63.00-147.00   90
  9  ω   -119.00 -74.00   0.50    0.07    --  -47.20-125.00 -90.00   90
 10  ω   -117.00 -75.00   0.50    0.07    --  -47.20-125.00   0.00   84
 11  ω    -67.00 -42.00   0.50    0.40    --  -99.00  61.00 120.00   50
 12  ω   -167.00 -88.00   0.50    0.40    --  -99.00 -30.00  90.00  158
 13  ω    -52.00 -26.00   0.50    0.40    --  -99.00  61.00-180.00   52
 14  ω    -68.00 -43.00   0.50    0.40    --  -99.00  61.00 -30.00   50
 15  ω   -135.00 -84.00   0.50    0.40    --  -99.00-125.00 -60.00  102
 16  ω    -67.00 -27.00   0.50    0.40    --  -99.00  61.00-150.00   80
 17  ω     91.00 133.00   0.50    0.40    --  103.25  45.00-150.00   84
 18  ω    107.00 168.00   0.50    0.40    --  103.25  61.00 -60.00  122
 19  ω    137.00 167.00   0.50    0.40    --  103.25  77.00-120.00   60
 20  ω     98.00 132.00   0.50    0.40    --  103.25  77.00-120.00   68
 21  ω     34.00  84.00   0.50    0.40    --  103.25-125.00-180.00  100
 22  ω     53.00  80.00   0.50    0.40    --  103.25 -94.00 -90.00   54
 23  ω     91.00 168.00   0.50    0.40    --  103.25  61.00 -90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0906323000
_diffrn_orient_matrix_UB_12      0.0154404000
_diffrn_orient_matrix_UB_13      -0.0533391000
_diffrn_orient_matrix_UB_21      0.0941769000
_diffrn_orient_matrix_UB_22      -0.0775165000
_diffrn_orient_matrix_UB_23      -0.0236765000
_diffrn_orient_matrix_UB_31      -0.1172476000
_diffrn_orient_matrix_UB_32      -0.0741963000
_diffrn_orient_matrix_UB_33      0.0136163000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5539
_reflns_number_total             6376
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+2.7245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H5BC)=Sof(H5BD)=Sof(H7BC)=Sof(H7BD)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(H7AA)=Sof(H7AB)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5AA,H5AB), C5(H5BC,H5BD), C7(H7AA,H7AB), C7(H7BC,H7BD), C33(H33A,H33B),
 C6(H6A,H6B), C9A(H9AA,H9AB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C27(H27), C28(H28), C29(H29), C16(H16), C12(H12), C19(H19),
 C13(H13), C15(H15), C14(H14), C20(H20), C21(H21)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C24(H24A,H24B,
 H24C)
;
_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 0.27889(5) 0.65955(3) 0.62522(2) 0.02746(13) Uani 1 1 d . . . . .
Cl2 Cl 0.35753(9) 0.51815(5) 0.59604(3) 0.04096(18) Uani 1 1 d . . . . .
Cl1 Cl 0.47237(9) 0.75400(5) 0.65657(3) 0.04317(19) Uani 1 1 d . . . . .
Cl4 Cl 0.88559(14) 0.92206(9) 0.56263(5) 0.0800(3) Uani 1 1 d . . . . .
Cl3 Cl 0.9238(2) 0.85462(9) 0.66851(6) 0.0957(4) Uani 1 1 d . . . . .
N2 N 0.0485(3) 0.64461(15) 0.61062(9) 0.0274(5) Uani 1 1 d . . . . .
N1 N 0.2180(3) 0.72139(16) 0.54629(9) 0.0286(5) Uani 1 1 d . . . . .
N3 N 0.2034(3) 0.61533(17) 0.70059(9) 0.0320(5) Uani 1 1 d . . . . .
C9 C -0.0309(3) 0.61181(19) 0.64837(10) 0.0300(6) Uani 1 1 d . . . . .
C1 C -0.0232(3) 0.66713(18) 0.56417(10) 0.0279(6) Uani 1 1 d . . . . .
C10 C 0.0802(3) 0.70684(18) 0.52722(10) 0.0278(5) Uani 1 1 d . . . . .
C8 C 0.0612(3) 0.5962(2) 0.69904(11) 0.0342(6) Uani 1 1 d . . . . .
C4 C -0.1874(3) 0.5968(2) 0.64160(12) 0.0357(6) Uani 1 1 d . . . . .
C3 C -0.2610(3) 0.6201(2) 0.59324(12) 0.0372(6) Uani 1 1 d . . . . .
H3 H -0.365806 0.611414 0.586928 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0190(3) 0.7269(2) 0.47246(10) 0.0327(6) Uani 1 1 d . . . . .
C2 C -0.1800(3) 0.6559(2) 0.55450(12) 0.0349(6) Uani 1 1 d . . . . .
H2 H -0.229713 0.672371 0.522386 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5204(4) 0.7221(3) 0.45574(12) 0.0434(8) Uani 1 1 d . . . . .
H27 H 0.561803 0.683067 0.431848 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3979(4) 0.8416(2) 0.52603(12) 0.0364(7) Uani 1 1 d . . . . .
C25 C 0.3354(3) 0.7521(2) 0.51544(10) 0.0316(6) Uani 1 1 d . . . . .
C18 C 0.3723(4) 0.5198(2) 0.76083(12) 0.0401(7) Uani 1 1 d . . . . .
C26 C 0.3948(4) 0.6909(2) 0.47961(11) 0.0368(6) Uani 1 1 d . . . . .
C31 C 0.3272(4) 0.9091(2) 0.56182(13) 0.0437(7) Uani 1 1 d . . . . .
H31A H 0.239043 0.937863 0.543640 0.066 Uiso 1 1 calc R U . . .
H31B H 0.400043 0.956854 0.573124 0.066 Uiso 1 1 calc R U . . .
H31C H 0.297662 0.875515 0.591494 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5843(4) 0.8071(3) 0.46611(13) 0.0465(8) Uani 1 1 d . . . . .
H28 H 0.669347 0.825375 0.449871 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5235(4) 0.8674(2) 0.50095(13) 0.0445(8) Uani 1 1 d . . . . .
H29 H 0.567812 0.926100 0.507583 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3003(4) 0.6054(2) 0.74815(11) 0.0380(7) Uani 1 1 d . . . . .
C16 C 0.0422(4) 0.8142(2) 0.45033(12) 0.0436(7) Uani 1 1 d . . . . .
H16 H 0.096186 0.860557 0.469644 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0600(4) 0.6578(2) 0.44273(12) 0.0426(7) Uani 1 1 d . . . . .
H12 H -0.076886 0.599325 0.457293 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3419(4) 0.4330(2) 0.72806(13) 0.0469(8) Uani 1 1 d . . . . .
H23A H 0.237033 0.414938 0.728383 0.070 Uiso 1 1 calc R U . . .
H23B H 0.406359 0.382711 0.741920 0.070 Uiso 1 1 calc R U . . .
H23C H 0.363036 0.445928 0.692998 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4732(5) 0.5157(3) 0.80555(13) 0.0520(9) Uani 1 1 d . . . . .
H19 H 0.522534 0.459493 0.814752 0.062 Uiso 1 1 calc R U . . .
C32 C 0.3267(4) 0.5963(2) 0.46579(13) 0.0460(8) Uani 1 1 d . . . . .
H32A H 0.255808 0.601941 0.435317 0.069 Uiso 1 1 calc R U . . .
H32B H 0.274427 0.573272 0.494178 0.069 Uiso 1 1 calc R U . . .
H32C H 0.406225 0.553107 0.459042 0.069 Uiso 1 1 calc R U . . .
C5 C -0.2697(4) 0.5591(3) 0.68571(14) 0.0475(8) Uani 1 1 d . . . . .
H5AA H -0.373136 0.583279 0.682799 0.057 Uiso 0.692(11) 1 calc R U P A 1
H5AB H -0.275001 0.491019 0.683450 0.057 Uiso 0.692(11) 1 calc R U P A 1
H5BC H -0.345254 0.513220 0.672483 0.057 Uiso 0.308(11) 1 calc R U P A 2
H5BD H -0.322150 0.610062 0.701504 0.057 Uiso 0.308(11) 1 calc R U P A 2
C7 C -0.0231(4) 0.5625(3) 0.74325(14) 0.0556(10) Uani 1 1 d . . . . .
H7AA H 0.022524 0.590434 0.775311 0.067 Uiso 0.692(11) 1 calc R U P A 1
H7AB H -0.011931 0.494811 0.746328 0.067 Uiso 0.692(11) 1 calc R U P A 1
H7BC H 0.045161 0.524272 0.766209 0.067 Uiso 0.308(11) 1 calc R U P A 2
H7BD H -0.052046 0.616687 0.762948 0.067 Uiso 0.308(11) 1 calc R U P A 2
C22 C 0.3266(5) 0.6859(3) 0.77937(13) 0.0532(9) Uani 1 1 d . . . . .
C13 C -0.1136(4) 0.6758(3) 0.39140(13) 0.0548(10) Uani 1 1 d . . . . .
H13 H -0.164046 0.628999 0.371327 0.066 Uiso 1 1 calc R U . . .
C15 C -0.0157(5) 0.8322(3) 0.39910(14) 0.0585(10) Uani 1 1 d . . . . .
H15 H -0.002429 0.891111 0.384551 0.070 Uiso 1 1 calc R U . . .
C14 C -0.0919(5) 0.7632(3) 0.37027(14) 0.0642(12) Uani 1 1 d . . . . .
H14 H -0.129416 0.775372 0.336050 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5010(6) 0.5945(3) 0.83657(14) 0.0697(13) Uani 1 1 d . . . . .
H20 H 0.569448 0.590843 0.866249 0.084 Uiso 1 1 calc R U . . .
C21 C 0.4283(6) 0.6777(3) 0.82378(15) 0.0733(14) Uani 1 1 d . . . . .
H21 H 0.447326 0.729813 0.845221 0.088 Uiso 1 1 calc R U . . .
C24 C 0.2429(6) 0.7762(3) 0.76637(16) 0.0671(12) Uani 1 1 d . . . . .
H24A H 0.263899 0.796941 0.732432 0.101 Uiso 1 1 calc R U . . .
H24B H 0.275882 0.823262 0.791609 0.101 Uiso 1 1 calc R U . . .
H24C H 0.135260 0.765973 0.766745 0.101 Uiso 1 1 calc R U . . .
C33 C 0.7925(5) 0.8945(3) 0.61829(18) 0.0689(11) Uani 1 1 d . . . . .
H33A H 0.740890 0.949996 0.629680 0.083 Uiso 1 1 calc R U . . .
H33B H 0.716403 0.846241 0.609672 0.083 Uiso 1 1 calc R U . . .
C6 C -0.1908(6) 0.5866(6) 0.7366(2) 0.060(2) Uani 0.692(11) 1 d . . P A 1
H6A H -0.240493 0.555727 0.763938 0.072 Uiso 0.692(11) 1 calc R U P A 1
H6B H -0.202076 0.653953 0.741058 0.072 Uiso 0.692(11) 1 calc R U P A 1
C9A C -0.1515(12) 0.5111(9) 0.7282(4) 0.041(4) Uani 0.308(11) 1 d . . P A 2
H9AA H -0.203617 0.497862 0.758779 0.049 Uiso 0.308(11) 1 calc R U P A 2
H9AB H -0.120167 0.451314 0.714555 0.049 Uiso 0.308(11) 1 calc R 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 Cl2 2.2775(8) . ?
Co1 Cl1 2.2579(8) . ?
Co1 N2 2.040(2) . ?
Co1 N1 2.238(2) . ?
Co1 N3 2.209(2) . ?
Cl4 C33 1.767(5) . ?
Cl3 C33 1.747(5) . ?
N2 C9 1.338(3) . ?
N2 C1 1.340(3) . ?
N1 C10 1.282(4) . ?
N1 C25 1.433(4) . ?
N3 C8 1.279(4) . ?
N3 C17 1.434(4) . ?
C9 C8 1.489(4) . ?
C9 C4 1.389(4) . ?
C1 C10 1.492(4) . ?
C1 C2 1.389(4) . ?
C10 C11 1.492(4) . ?
C8 C7 1.500(4) . ?
C4 C3 1.392(4) . ?
C4 C5 1.507(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.382(4) . ?
C11 C16 1.389(4) . ?
C11 C12 1.391(4) . ?
C2 H2 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.391(4) . ?
C27 C28 1.349(5) . ?
C30 C25 1.402(4) . ?
C30 C31 1.508(5) . ?
C30 C29 1.385(5) . ?
C25 C26 1.408(4) . ?
C18 C17 1.397(5) . ?
C18 C23 1.506(5) . ?
C18 C19 1.389(4) . ?
C26 C32 1.501(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9300 . ?
C17 C22 1.406(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.396(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.384(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C6 1.481(7) . ?
C5 C9A 1.592(12) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 C6 1.510(7) . ?
C7 C9A 1.371(11) . ?
C22 C21 1.391(6) . ?
C22 C24 1.501(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.368(6) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.371(7) . ?
C21 H21 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 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
Cl1 Co1 Cl2 113.58(3) . . ?
N2 Co1 Cl2 100.14(7) . . ?
N2 Co1 Cl1 146.28(7) . . ?
N2 Co1 N1 74.06(9) . . ?
N2 Co1 N3 75.80(9) . . ?
N1 Co1 Cl2 95.67(6) . . ?
N1 Co1 Cl1 101.54(6) . . ?
N3 Co1 Cl2 99.66(7) . . ?
N3 Co1 Cl1 97.68(7) . . ?
N3 Co1 N1 148.11(9) . . ?
C9 N2 Co1 118.84(18) . . ?
C9 N2 C1 120.1(2) . . ?
C1 N2 Co1 121.03(18) . . ?
C10 N1 Co1 114.95(18) . . ?
C10 N1 C25 122.9(2) . . ?
C25 N1 Co1 120.26(17) . . ?
C8 N3 Co1 114.20(18) . . ?
C8 N3 C17 120.4(2) . . ?
C17 N3 Co1 125.37(19) . . ?
N2 C9 C8 114.5(2) . . ?
N2 C9 C4 123.0(3) . . ?
C4 C9 C8 122.5(3) . . ?
N2 C1 C10 113.5(2) . . ?
N2 C1 C2 120.6(3) . . ?
C2 C1 C10 125.9(2) . . ?
N1 C10 C1 115.4(2) . . ?
N1 C10 C11 125.2(2) . . ?
C11 C10 C1 119.4(2) . . ?
N3 C8 C9 116.4(2) . . ?
N3 C8 C7 126.8(3) . . ?
C9 C8 C7 116.7(3) . . ?
C9 C4 C3 116.6(3) . . ?
C9 C4 C5 120.2(3) . . ?
C3 C4 C5 123.1(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C16 C11 C10 120.4(3) . . ?
C16 C11 C12 119.2(3) . . ?
C12 C11 C10 120.3(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C28 C27 C26 122.2(3) . . ?
C25 C30 C31 121.3(3) . . ?
C29 C30 C25 117.8(3) . . ?
C29 C30 C31 120.9(3) . . ?
C30 C25 N1 117.3(3) . . ?
C30 C25 C26 121.7(3) . . ?
C26 C25 N1 120.8(3) . . ?
C17 C18 C23 122.0(3) . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 C23 119.9(3) . . ?
C27 C26 C25 117.2(3) . . ?
C27 C26 C32 119.8(3) . . ?
C25 C26 C32 123.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C18 C17 N3 120.4(3) . . ?
C18 C17 C22 121.9(3) . . ?
C22 C17 N3 117.6(3) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 C5 H5AA 109.4 . . ?
C4 C5 H5AB 109.4 . . ?
C4 C5 H5BC 109.7 . . ?
C4 C5 H5BD 109.7 . . ?
C4 C5 C9A 110.0(4) . . ?
H5AA C5 H5AB 108.0 . . ?
H5BC C5 H5BD 108.2 . . ?
C6 C5 C4 111.1(3) . . ?
C6 C5 H5AA 109.4 . . ?
C6 C5 H5AB 109.4 . . ?
C9A C5 H5BC 109.7 . . ?
C9A C5 H5BD 109.7 . . ?
C8 C7 H7AA 109.0 . . ?
C8 C7 H7AB 109.0 . . ?
C8 C7 H7BC 108.7 . . ?
C8 C7 H7BD 108.7 . . ?
C8 C7 C6 113.1(3) . . ?
H7AA C7 H7AB 107.8 . . ?
H7BC C7 H7BD 107.6 . . ?
C6 C7 H7AA 109.0 . . ?
C6 C7 H7AB 109.0 . . ?
C9A C7 C8 114.2(5) . . ?
C9A C7 H7BC 108.7 . . ?
C9A C7 H7BD 108.7 . . ?
C17 C22 C24 121.1(3) . . ?
C21 C22 C17 117.6(4) . . ?
C21 C22 C24 121.3(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl4 C33 H33A 109.5 . . ?
Cl4 C33 H33B 109.5 . . ?
Cl3 C33 Cl4 110.5(2) . . ?
Cl3 C33 H33A 109.5 . . ?
Cl3 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C5 C6 C7 114.3(5) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C5 C9A H9AA 108.3 . . ?
C5 C9A H9AB 108.3 . . ?
C7 C9A C5 115.8(7) . . ?
C7 C9A H9AA 108.3 . . ?
C7 C9A H9AB 108.3 . . ?
H9AA C9A H9AB 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C9 C8 4.2(3) . . . . ?
Co1 N2 C9 C4 -178.1(2) . . . . ?
Co1 N2 C1 C10 -2.7(3) . . . . ?
Co1 N2 C1 C2 179.5(2) . . . . ?
Co1 N1 C10 C1 10.7(3) . . . . ?
Co1 N1 C10 C11 -169.6(2) . . . . ?
Co1 N1 C25 C30 -81.9(3) . . . . ?
Co1 N1 C25 C26 92.1(3) . . . . ?
Co1 N3 C8 C9 -3.4(3) . . . . ?
Co1 N3 C8 C7 178.6(3) . . . . ?
Co1 N3 C17 C18 -89.4(3) . . . . ?
Co1 N3 C17 C22 86.8(3) . . . . ?
N2 C9 C8 N3 -0.2(4) . . . . ?
N2 C9 C8 C7 178.0(3) . . . . ?
N2 C9 C4 C3 -1.7(4) . . . . ?
N2 C9 C4 C5 179.6(3) . . . . ?
N2 C1 C10 N1 -5.9(3) . . . . ?
N2 C1 C10 C11 174.4(2) . . . . ?
N2 C1 C2 C3 -0.8(4) . . . . ?
N1 C10 C11 C16 -50.4(4) . . . . ?
N1 C10 C11 C12 128.6(3) . . . . ?
N1 C25 C26 C27 -172.5(3) . . . . ?
N1 C25 C26 C32 8.8(4) . . . . ?
N3 C8 C7 C6 154.6(4) . . . . ?
N3 C8 C7 C9A -153.9(7) . . . . ?
N3 C17 C22 C21 -175.9(4) . . . . ?
N3 C17 C22 C24 6.6(5) . . . . ?
C9 N2 C1 C10 177.3(2) . . . . ?
C9 N2 C1 C2 -0.6(4) . . . . ?
C9 C8 C7 C6 -23.4(6) . . . . ?
C9 C8 C7 C9A 28.1(8) . . . . ?
C9 C4 C3 C2 0.2(4) . . . . ?
C9 C4 C5 C6 28.5(5) . . . . ?
C9 C4 C5 C9A -18.7(7) . . . . ?
C1 N2 C9 C8 -175.8(2) . . . . ?
C1 N2 C9 C4 1.9(4) . . . . ?
C1 C10 C11 C16 129.2(3) . . . . ?
C1 C10 C11 C12 -51.8(4) . . . . ?
C10 N1 C25 C30 114.7(3) . . . . ?
C10 N1 C25 C26 -71.3(4) . . . . ?
C10 C1 C2 C3 -178.4(3) . . . . ?
C10 C11 C16 C15 -180.0(3) . . . . ?
C10 C11 C12 C13 -178.4(3) . . . . ?
C8 N3 C17 C18 89.1(4) . . . . ?
C8 N3 C17 C22 -94.8(4) . . . . ?
C8 C9 C4 C3 175.8(3) . . . . ?
C8 C9 C4 C5 -2.8(5) . . . . ?
C8 C7 C6 C5 50.8(7) . . . . ?
C8 C7 C9A C5 -52.5(10) . . . . ?
C4 C9 C8 N3 -177.9(3) . . . . ?
C4 C9 C8 C7 0.3(4) . . . . ?
C4 C3 C2 C1 1.0(5) . . . . ?
C4 C5 C6 C7 -52.4(6) . . . . ?
C4 C5 C9A C7 47.9(10) . . . . ?
C3 C4 C5 C6 -150.1(4) . . . . ?
C3 C4 C5 C9A 162.8(6) . . . . ?
C11 C16 C15 C14 -1.6(6) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C2 C1 C10 N1 171.9(3) . . . . ?
C2 C1 C10 C11 -7.8(4) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C30 C25 C26 C27 1.2(4) . . . . ?
C30 C25 C26 C32 -177.5(3) . . . . ?
C25 N1 C10 C1 174.9(2) . . . . ?
C25 N1 C10 C11 -5.4(4) . . . . ?
C25 C30 C29 C28 0.7(5) . . . . ?
C18 C17 C22 C21 0.2(6) . . . . ?
C18 C17 C22 C24 -177.3(4) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C31 C30 C25 N1 -10.1(4) . . . . ?
C31 C30 C25 C26 176.0(3) . . . . ?
C31 C30 C29 C28 -176.9(3) . . . . ?
C28 C27 C26 C25 0.1(5) . . . . ?
C28 C27 C26 C32 178.9(3) . . . . ?
C29 C30 C25 N1 172.3(3) . . . . ?
C29 C30 C25 C26 -1.6(4) . . . . ?
C17 N3 C8 C9 178.0(3) . . . . ?
C17 N3 C8 C7 0.0(5) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C17 C22 C21 C20 0.4(7) . . . . ?
C16 C11 C12 C13 0.6(5) . . . . ?
C16 C15 C14 C13 0.6(7) . . . . ?
C12 C11 C16 C15 1.0(5) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C23 C18 C17 N3 -5.3(5) . . . . ?
C23 C18 C17 C22 178.7(3) . . . . ?
C23 C18 C19 C20 -179.1(4) . . . . ?
C19 C18 C17 N3 175.6(3) . . . . ?
C19 C18 C17 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 -0.7(8) . . . . ?
C5 C4 C3 C2 178.8(3) . . . . ?
C24 C22 C21 C20 177.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.709
####################################################################### 
# 
# 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_Co4
_database_code_depnum_ccdc_archive 'CCDC 2105337'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H35 Cl2 Co N3, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H39 Cl6 Co N3'
_chemical_formula_weight         785.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Co Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.8374(6)
_cell_length_b                   12.2282(2)
_cell_length_c                   17.1691(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.4370(10)
_cell_angle_gamma                90
_cell_volume                     7731.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13230
_cell_measurement_temperature    220.00(13)
_cell_measurement_theta_max      75.1440
_cell_measurement_theta_min      3.7780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32855
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.466
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  29.00   0.50    0.60    --   47.20 -19.00 120.00  110
  2  ω     31.00  56.00   0.50    3.00    --  103.25 -61.00  60.00   50
  3  ω     32.00  83.00   0.50    3.00    --  103.25-125.00 150.00  102
  4  ω     81.00 126.00   0.50    3.00    --  103.25-152.00 128.00   90
  5  ω     53.00  78.00   0.50    0.60    --   47.20-152.00 128.00   50
  6  ω     34.00  76.00   0.50    3.00    --  103.25-152.00 128.00   84
  7  ω     35.00  74.00   0.50    3.00    --  103.25 -61.00 150.00   78
  8  ω     92.00 169.00   0.50    3.00    --  103.25  30.00 120.00  154
  9  ω     96.00 168.00   0.50    3.00    --  103.25 122.00  10.00  144
 10  ω     66.00 119.00   0.50    0.60    --   47.20 152.00 171.00  106
 11  ω     41.00  73.00   0.50    3.00    --  103.25 -61.00 -60.00   64
 12  ω     79.00 106.00   0.50    3.00    --  103.25 -77.00 -90.00   54
 13  ω     70.00  95.00   0.50    3.00    --  103.25-122.00 -71.00   50
 14  ω     69.00  95.00   0.50    3.00    --  103.25 -94.00 -90.00   52
 15  ω     31.00  73.00   0.50    3.00    --  103.25 -61.00 -30.00   84
 16  ω     32.00  70.00   0.50    3.00    --  103.25 -77.00 -90.00   76
 17  ω     17.00  87.00   0.50    0.60    --   47.20-122.00 -71.00  140
 18  ω     27.00 120.00   0.50    0.60    --   47.20  77.00-180.00  186
 19  ω    -58.00 -32.00   0.50    3.00    --  -99.00 125.00 -90.00   52
 20  ω    -76.00 -51.00   0.50    0.60    --  -47.20 122.00  10.00   50
 21  ω    -92.00 -67.00   0.50    3.00    --  -99.00 122.00  10.00   50
 22  ω    -81.00 -26.00   0.50    3.00    --  -99.00  77.00  30.00  110
 23  ω    -94.00 -67.00   0.50    3.00    --  -99.00 152.00 171.00   54
 24  ω   -121.00 -80.00   0.50    3.00    --  -99.00 138.00 -95.62   82
 25  ω   -112.00 -63.00   0.50    3.00    --  -99.00 125.00 -90.00   98
 26  ω    -65.00 -27.00   0.50    3.00    --  -99.00  61.00-180.00   76
 27  ω   -146.00-121.00   0.50    3.00    --  -99.00-122.00 -71.00   50
 28  ω   -116.00 -75.00   0.50    0.60    --  -47.20-125.00   0.00   82
 29  ω   -112.00 -87.00   0.50    0.60    --  -47.20-152.00 128.00   50
 30  ω   -168.00 -89.00   0.50    3.00    --  -99.00 -49.00 -68.15  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0193209000
_diffrn_orient_matrix_UB_12      0.1071397000
_diffrn_orient_matrix_UB_13      -0.0215378000
_diffrn_orient_matrix_UB_21      0.0346585000
_diffrn_orient_matrix_UB_22      -0.0649136000
_diffrn_orient_matrix_UB_23      -0.0178700000
_diffrn_orient_matrix_UB_31      -0.0132507000
_diffrn_orient_matrix_UB_32      -0.0134787000
_diffrn_orient_matrix_UB_33      -0.0852758000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6293
_reflns_number_total             7691
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1460P)²+8.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C5(H5A,H5B), C6(H6A,H6B), C36(H36A,H36B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C28(H28), C30(H30), C16(H16), C12(H12), C13(H13), C15(H15),
 C19(H19), C14(H14), C21(H21)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C23(H23A,H23B,H23C), C34(H34A,H34B,
 H34C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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 0.62726(2) 0.54011(5) 0.49759(3) 0.03933(19) Uani 1 1 d . . . . .
Cl1 Cl 0.58487(3) 0.48476(8) 0.58084(5) 0.0527(2) Uani 1 1 d . . . . .
Cl2 Cl 0.67330(3) 0.64739(9) 0.54545(6) 0.0577(3) Uani 1 1 d . . . . .
Cl4 Cl 0.59665(8) 0.8064(3) 0.73229(17) 0.1526(10) Uani 1 1 d . . . . .
Cl3 Cl 0.55616(14) 0.6272(2) 0.79197(17) 0.1982(17) Uani 1 1 d . . . . .
N1 N 0.59476(8) 0.6658(2) 0.43471(15) 0.0384(6) Uani 1 1 d . . . . .
N2 N 0.63797(8) 0.5160(2) 0.38383(16) 0.0408(6) Uani 1 1 d . . . . .
N3 N 0.65777(9) 0.3796(3) 0.49473(17) 0.0468(7) Uani 1 1 d . . . . .
Cl5 Cl 0.71189(13) -0.0111(3) 0.5573(4) 0.281(3) Uani 1 1 d . . . . .
C10 C 0.59863(9) 0.6673(3) 0.36061(18) 0.0381(7) Uani 1 1 d . . . . .
C1 C 0.62556(9) 0.5871(3) 0.33009(18) 0.0381(7) Uani 1 1 d . . . . .
Cl6 Cl 0.76235(13) -0.1430(6) 0.6438(2) 0.296(4) Uani 1 1 d . . . . .
C26 C 0.56607(10) 0.7268(3) 0.47051(19) 0.0411(7) Uani 1 1 d . . . . .
C9 C 0.66046(10) 0.4355(3) 0.3642(2) 0.0437(7) Uani 1 1 d . . . . .
C11 C 0.57831(10) 0.7374(3) 0.3040(2) 0.0428(7) Uani 1 1 d . . . . .
C27 C 0.53116(10) 0.6813(3) 0.46806(19) 0.0423(7) Uani 1 1 d . . . . .
C3 C 0.65884(11) 0.4956(4) 0.2325(2) 0.0509(9) Uani 1 1 d . . . . .
H3 H 0.665893 0.489419 0.181088 0.061 Uiso 1 1 calc R . . . .
C33 C 0.52275(11) 0.5772(3) 0.4250(2) 0.0493(8) Uani 1 1 d . . . . .
H33A H 0.527449 0.586913 0.370699 0.074 Uiso 1 1 calc GR . . . .
H33B H 0.497655 0.558698 0.431139 0.074 Uiso 1 1 calc GR . . . .
H33C H 0.537761 0.519368 0.445643 0.074 Uiso 1 1 calc GR . . . .
C2 C 0.63608(10) 0.5796(3) 0.2534(2) 0.0459(8) Uani 1 1 d . . . . .
H2 H 0.627929 0.630364 0.216615 0.055 Uiso 1 1 calc R . . . .
C31 C 0.57446(11) 0.8229(3) 0.5112(2) 0.0474(8) Uani 1 1 d . . . . .
C28 C 0.50433(11) 0.7351(3) 0.5092(2) 0.0494(8) Uani 1 1 d . . . . .
H28 H 0.481122 0.705217 0.509455 0.059 Uiso 1 1 calc R . . . .
C4 C 0.67139(11) 0.4201(3) 0.2875(2) 0.0515(9) Uani 1 1 d . . . . .
C8 C 0.67087(11) 0.3593(3) 0.4277(2) 0.0502(8) Uani 1 1 d . . . . .
C30 C 0.54598(12) 0.8739(3) 0.5498(2) 0.0531(9) Uani 1 1 d . . . . .
H30 H 0.550719 0.938644 0.576560 0.064 Uiso 1 1 calc R . . . .
C17 C 0.66431(11) 0.3052(3) 0.5583(2) 0.0527(9) Uani 1 1 d . . . . .
C16 C 0.57665(13) 0.8496(3) 0.3131(3) 0.0586(10) Uani 1 1 d . . . . .
H16 H 0.588459 0.883349 0.355120 0.070 Uiso 1 1 calc R . . . .
C29 C 0.51094(12) 0.8317(3) 0.5498(2) 0.0542(9) Uani 1 1 d . . . . .
C12 C 0.55999(11) 0.6890(4) 0.2404(2) 0.0525(9) Uani 1 1 d . . . . .
H12 H 0.560736 0.613502 0.233822 0.063 Uiso 1 1 calc R . . . .
C18 C 0.63817(13) 0.2248(3) 0.5728(2) 0.0562(9) Uani 1 1 d . . . . .
C22 C 0.69508(12) 0.3169(4) 0.6061(3) 0.0599(11) Uani 1 1 d . . . . .
C7 C 0.69598(14) 0.2666(4) 0.4081(2) 0.0633(11) Uani 1 1 d . . . . .
H7A H 0.691355 0.204928 0.441971 0.076 Uiso 1 1 calc R . . . .
H7B H 0.720954 0.289500 0.417052 0.076 Uiso 1 1 calc R . . . .
C32 C 0.61215(12) 0.8704(4) 0.5149(3) 0.0636(11) Uani 1 1 d . . . . .
H32A H 0.625276 0.840936 0.559062 0.095 Uiso 1 1 calc GR . . . .
H32B H 0.610662 0.948510 0.519746 0.095 Uiso 1 1 calc GR . . . .
H32C H 0.624560 0.852235 0.468084 0.095 Uiso 1 1 calc GR . . . .
C13 C 0.54088(13) 0.7529(4) 0.1876(3) 0.0660(12) Uani 1 1 d . . . . .
H13 H 0.528784 0.719960 0.145577 0.079 Uiso 1 1 calc R . . . .
C15 C 0.55675(17) 0.9123(4) 0.2576(3) 0.0797(17) Uani 1 1 d . . . . .
H15 H 0.555453 0.987805 0.263262 0.096 Uiso 1 1 calc R . . . .
C5 C 0.69536(15) 0.3245(4) 0.2674(3) 0.0717(14) Uani 1 1 d . . . . .
H5A H 0.689416 0.299932 0.214886 0.086 Uiso 1 1 calc R . . . .
H5B H 0.720551 0.347692 0.268926 0.086 Uiso 1 1 calc R . . . .
C19 C 0.64320(15) 0.1579(4) 0.6371(3) 0.0697(13) Uani 1 1 d . . . . .
H19 H 0.626152 0.103833 0.646904 0.084 Uiso 1 1 calc R . . . .
C23 C 0.72355(13) 0.4020(5) 0.5896(3) 0.0741(14) Uani 1 1 d . . . . .
H23A H 0.740701 0.372757 0.553977 0.111 Uiso 1 1 calc GR . . . .
H23B H 0.735939 0.421998 0.637404 0.111 Uiso 1 1 calc GR . . . .
H23C H 0.712119 0.465513 0.567083 0.111 Uiso 1 1 calc GR . . . .
C14 C 0.53942(15) 0.8628(5) 0.1958(3) 0.0745(15) Uani 1 1 d . . . . .
H14 H 0.526578 0.904827 0.159342 0.089 Uiso 1 1 calc R . . . .
C6 C 0.69053(15) 0.2317(4) 0.3233(3) 0.0703(13) Uani 1 1 d . . . . .
H6A H 0.707772 0.174355 0.311696 0.084 Uiso 1 1 calc R . . . .
H6B H 0.666294 0.201757 0.316029 0.084 Uiso 1 1 calc R . . . .
C34 C 0.48122(14) 0.8885(5) 0.5936(3) 0.0729(13) Uani 1 1 d . . . . .
H34A H 0.458409 0.853341 0.582201 0.109 Uiso 1 1 calc GR . . . .
H34B H 0.479872 0.963782 0.577822 0.109 Uiso 1 1 calc GR . . . .
H34C H 0.486530 0.884589 0.648551 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.69866(14) 0.2467(5) 0.6707(3) 0.0729(14) Uani 1 1 d . . . . .
H21 H 0.719102 0.253141 0.703300 0.088 Uiso 1 1 calc R . . . .
C20 C 0.67312(16) 0.1694(4) 0.6874(3) 0.0733(14) Uani 1 1 d . . . . .
C24 C 0.60620(15) 0.2098(4) 0.5191(3) 0.0723(13) Uani 1 1 d . . . . .
H24A H 0.594584 0.279120 0.510128 0.108 Uiso 1 1 calc GR . . . .
H24B H 0.589329 0.160209 0.542056 0.108 Uiso 1 1 calc GR . . . .
H24C H 0.614056 0.180473 0.470476 0.108 Uiso 1 1 calc GR . . . .
C25 C 0.6779(2) 0.0956(6) 0.7584(4) 0.113(3) Uani 1 1 d . . . . .
H25A H 0.655327 0.059899 0.768717 0.169 Uiso 1 1 calc GR . . . .
H25B H 0.685264 0.138857 0.802754 0.169 Uiso 1 1 calc GR . . . .
H25C H 0.696155 0.041675 0.748561 0.169 Uiso 1 1 calc GR . . . .
C36 C 0.7384(2) -0.1251(6) 0.5578(5) 0.106(2) Uani 1 1 d . . . . .
H36A H 0.755321 -0.120244 0.515553 0.128 Uiso 1 1 calc R . . . .
H36B H 0.723137 -0.188655 0.548360 0.128 Uiso 1 1 calc R . . . .
C35 C 0.5678(4) 0.6953(6) 0.7117(5) 0.148(4) Uani 1 1 d . . . . .
H35A H 0.546012 0.721810 0.685095 0.178 Uiso 1 1 calc R . . . .
H35B H 0.579889 0.645480 0.676803 0.178 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2475(10) . ?
Co1 Cl2 2.2808(11) . ?
Co1 N1 2.213(3) . ?
Co1 N2 2.024(3) . ?
Co1 N3 2.263(3) . ?
Cl4 C35 1.754(11) . ?
Cl3 C35 1.676(9) . ?
N1 C10 1.284(4) . ?
N1 C26 1.444(4) . ?
N2 C1 1.339(4) . ?
N2 C9 1.335(5) . ?
N3 C8 1.283(5) . ?
N3 C17 1.437(5) . ?
Cl5 C36 1.702(9) . ?
C10 C1 1.499(5) . ?
C10 C11 1.485(5) . ?
C1 C2 1.385(5) . ?
Cl6 C36 1.716(9) . ?
C26 C27 1.401(5) . ?
C26 C31 1.397(5) . ?
C9 C4 1.400(5) . ?
C9 C8 1.478(5) . ?
C11 C16 1.382(5) . ?
C11 C12 1.401(6) . ?
C27 C33 1.501(5) . ?
C27 C28 1.394(5) . ?
C3 C2 1.379(5) . ?
C3 C4 1.391(6) . ?
C31 C30 1.402(5) . ?
C31 C32 1.505(6) . ?
C28 C29 1.390(6) . ?
C4 C5 1.510(6) . ?
C8 C7 1.506(5) . ?
C30 C29 1.390(6) . ?
C17 C18 1.403(6) . ?
C17 C22 1.389(6) . ?
C16 C15 1.413(7) . ?
C29 C34 1.513(5) . ?
C12 C13 1.377(6) . ?
C18 C19 1.382(6) . ?
C18 C24 1.489(7) . ?
C22 C23 1.510(7) . ?
C22 C21 1.406(6) . ?
C7 C6 1.526(6) . ?
C13 C14 1.353(8) . ?
C15 C14 1.366(9) . ?
C5 C6 1.500(8) . ?
C19 C20 1.391(8) . ?
C21 C20 1.370(8) . ?
C20 C25 1.523(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 117.79(4) . . ?
Cl1 Co1 N3 96.08(9) . . ?
N1 Co1 Cl1 98.24(8) . . ?
N1 Co1 Cl2 99.48(8) . . ?
N1 Co1 N3 148.73(10) . . ?
N2 Co1 Cl1 136.48(10) . . ?
N2 Co1 Cl2 105.69(9) . . ?
N2 Co1 N1 75.31(11) . . ?
N2 Co1 N3 75.15(11) . . ?
N3 Co1 Cl2 98.14(9) . . ?
C10 N1 Co1 114.9(2) . . ?
C10 N1 C26 121.0(3) . . ?
C26 N1 Co1 123.0(2) . . ?
C1 N2 Co1 119.9(2) . . ?
C9 N2 Co1 119.2(2) . . ?
C9 N2 C1 120.5(3) . . ?
C8 N3 Co1 112.7(2) . . ?
C8 N3 C17 120.0(3) . . ?
C17 N3 Co1 127.3(2) . . ?
N1 C10 C1 115.3(3) . . ?
N1 C10 C11 126.2(3) . . ?
C11 C10 C1 118.5(3) . . ?
N2 C1 C10 113.6(3) . . ?
N2 C1 C2 120.9(3) . . ?
C2 C1 C10 125.4(3) . . ?
C27 C26 N1 117.6(3) . . ?
C31 C26 N1 119.5(3) . . ?
C31 C26 C27 122.7(3) . . ?
N2 C9 C4 122.1(3) . . ?
N2 C9 C8 115.5(3) . . ?
C4 C9 C8 122.2(3) . . ?
C16 C11 C10 121.5(4) . . ?
C16 C11 C12 119.1(4) . . ?
C12 C11 C10 119.4(3) . . ?
C26 C27 C33 122.0(3) . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 C33 120.6(3) . . ?
C2 C3 C4 120.8(3) . . ?
C3 C2 C1 118.9(3) . . ?
C26 C31 C30 116.9(4) . . ?
C26 C31 C32 122.6(3) . . ?
C30 C31 C32 120.6(3) . . ?
C29 C28 C27 122.5(4) . . ?
C9 C4 C5 120.2(4) . . ?
C3 C4 C9 116.7(3) . . ?
C3 C4 C5 123.1(3) . . ?
N3 C8 C9 116.3(3) . . ?
N3 C8 C7 126.3(4) . . ?
C9 C8 C7 117.4(3) . . ?
C29 C30 C31 122.7(4) . . ?
C18 C17 N3 118.4(4) . . ?
C22 C17 N3 120.1(4) . . ?
C22 C17 C18 121.4(4) . . ?
C11 C16 C15 119.1(5) . . ?
C28 C29 C30 117.8(3) . . ?
C28 C29 C34 121.3(4) . . ?
C30 C29 C34 120.8(4) . . ?
C13 C12 C11 120.1(4) . . ?
C17 C18 C24 120.8(4) . . ?
C19 C18 C17 118.5(5) . . ?
C19 C18 C24 120.7(5) . . ?
C17 C22 C23 121.4(4) . . ?
C17 C22 C21 117.5(5) . . ?
C21 C22 C23 121.1(4) . . ?
C8 C7 C6 110.9(3) . . ?
C14 C13 C12 121.1(5) . . ?
C14 C15 C16 120.5(5) . . ?
C6 C5 C4 111.1(4) . . ?
C18 C19 C20 121.7(5) . . ?
C13 C14 C15 120.1(4) . . ?
C5 C6 C7 112.6(4) . . ?
C20 C21 C22 122.4(5) . . ?
C19 C20 C25 120.8(6) . . ?
C21 C20 C19 118.5(4) . . ?
C21 C20 C25 120.7(6) . . ?
Cl5 C36 Cl6 113.0(5) . . ?
Cl3 C35 Cl4 112.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.012
_oxdiff_exptl_absorpt_empirical_full_min 0.412
#==END
