# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_l-lj-02-300k
_database_code_depnum_ccdc_archive 'CCDC 2116990'
loop_
_audit_author_name
_audit_author_address
'Jin-Mei Peng'
;School of Chemistry and Pharmacy of Guangxi Normal University
China
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Br2 Co N2 O2'
_chemical_formula_sum            'C20 H18 Br2 Co N2 O2'
_chemical_formula_weight         537.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.7025(3)
_cell_length_b                   9.6198(3)
_cell_length_c                   14.7802(5)
_cell_angle_alpha                80.313(3)
_cell_angle_beta                 75.682(3)
_cell_angle_gamma                67.038(4)
_cell_volume                     973.89(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    300.81(10)
_cell_measurement_theta_max      30.2760
_cell_measurement_theta_min      2.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.81(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  73.00   0.50    1.50    --   -1.58  19.00 -60.00   86
  2  ω    -14.00  32.00   0.50    1.50    --   -1.58 -99.00 -30.00   92
  3  ω    -11.00  65.00   0.50    1.50    --   -1.58  37.00-180.00  152
  4  ω     42.00  73.00   0.50    1.50    --    4.16  37.00 -60.00   62
  5  ω     21.00  48.00   0.50    1.50    --    4.16  19.00  60.00   54
  6  ω    -17.00  71.00   0.50    1.50    --   -1.74  57.00  60.00  176
  7  ω    -70.00 -45.00   0.50    1.50    --    4.16 -19.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0859827000
_diffrn_orient_matrix_UB_12      -0.0018843000
_diffrn_orient_matrix_UB_13      -0.0081601000
_diffrn_orient_matrix_UB_21      -0.0048416000
_diffrn_orient_matrix_UB_22      -0.0509824000
_diffrn_orient_matrix_UB_23      0.0403952000
_diffrn_orient_matrix_UB_31      -0.0548008000
_diffrn_orient_matrix_UB_32      0.0620608000
_diffrn_orient_matrix_UB_33      0.0277610000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2718
_reflns_number_total             3442
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+0.1416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C15(H15), C6(H6), C13(H13), C14(H14), C20(H20), C3(H3), C2(H2),
 C18(H18), C19(H19), C7(H7), C1(H1)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br2 Br 0.71634(6) 0.82918(4) 0.09686(3) 0.04676(13) Uani 1 1 d . . . . .
Br1 Br 0.84667(6) 0.63228(4) 0.34371(3) 0.04824(13) Uani 1 1 d . . . . .
Co1 Co 0.58783(6) 0.71232(5) 0.24965(3) 0.03592(14) Uani 1 1 d . . . . .
O1 O 0.3941(4) 0.6579(3) 0.38495(17) 0.0451(6) Uani 1 1 d . . . . .
O2 O 0.3342(3) 0.7147(3) 0.19782(19) 0.0456(6) Uani 1 1 d . . . . .
N1 N 0.4317(4) 0.9169(3) 0.3164(2) 0.0399(7) Uani 1 1 d . . . . .
N2 N 0.6739(4) 0.4990(3) 0.1969(2) 0.0353(7) Uani 1 1 d . . . . .
C5 C 0.3443(5) 0.9055(4) 0.4087(2) 0.0356(8) Uani 1 1 d . . . . .
C12 C 0.3635(5) 0.5870(4) 0.1569(2) 0.0370(8) Uani 1 1 d . . . . .
C9 C 0.3235(5) 0.7668(4) 0.4471(3) 0.0371(8) Uani 1 1 d . . . . .
C17 C 0.5473(5) 0.4725(4) 0.1573(2) 0.0345(8) Uani 1 1 d . . . . .
C16 C 0.5965(5) 0.3379(4) 0.1147(2) 0.0413(9) Uani 1 1 d . . . . .
C8 C 0.2358(5) 0.7505(4) 0.5373(3) 0.0457(9) Uani 1 1 d . . . . .
H8 H 0.2190 0.6600 0.5618 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4612(6) 0.3189(5) 0.0749(3) 0.0500(10) Uani 1 1 d . . . . .
H15 H 0.4913 0.2298 0.0477 0.060 Uiso 1 1 calc R U . . .
C4 C 0.2728(5) 1.0278(4) 0.4653(3) 0.0412(9) Uani 1 1 d . . . . .
C6 C 0.1863(6) 1.0073(5) 0.5601(3) 0.0528(10) Uani 1 1 d . . . . .
H6 H 0.1410 1.0860 0.5989 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2350(6) 0.5662(5) 0.1177(3) 0.0463(9) Uani 1 1 d . . . . .
H13 H 0.1137 0.6410 0.1183 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2857(6) 0.4308(5) 0.0760(3) 0.0524(11) Uani 1 1 d . . . . .
H14 H 0.1972 0.4176 0.0486 0.063 Uiso 1 1 calc R U . . .
C20 C 0.8486(5) 0.3961(4) 0.1919(3) 0.0427(9) Uani 1 1 d . . . . .
H20 H 0.9351 0.4136 0.2185 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3329(6) 0.5310(4) 0.4084(3) 0.0483(10) Uani 1 1 d . . . . .
H10A H 0.3932 0.4632 0.3595 0.072 Uiso 1 1 calc R U . . .
H10B H 0.1956 0.5661 0.4154 0.072 Uiso 1 1 calc R U . . .
H10C H 0.3688 0.4788 0.4662 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2817(6) 1.1667(4) 0.4225(3) 0.0550(11) Uani 1 1 d . . . . .
H3 H 0.2350 1.2506 0.4573 0.066 Uiso 1 1 calc R U . . .
C2 C 0.3589(7) 1.1779(5) 0.3303(3) 0.0630(13) Uani 1 1 d . . . . .
H2 H 0.3602 1.2708 0.3006 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7849(6) 0.2321(4) 0.1122(3) 0.0519(10) Uani 1 1 d . . . . .
H18 H 0.8234 0.1412 0.0855 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9103(6) 0.2618(4) 0.1486(3) 0.0501(10) Uani 1 1 d . . . . .
H19 H 1.0363 0.1935 0.1449 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1699(6) 0.8728(5) 0.5939(3) 0.0561(11) Uani 1 1 d . . . . .
H7 H 0.1133 0.8601 0.6565 0.067 Uiso 1 1 calc R U . . .
C1 C 0.4364(6) 1.0503(4) 0.2796(3) 0.0557(11) Uani 1 1 d . . . . .
H1 H 0.4942 1.0597 0.2169 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1676(6) 0.8457(5) 0.1856(3) 0.0630(12) Uani 1 1 d . . . . .
H11A H 0.1548 0.9221 0.2236 0.094 Uiso 1 1 calc R U . . .
H11B H 0.0553 0.8189 0.2040 0.094 Uiso 1 1 calc R U . . .
H11C H 0.1807 0.8840 0.1209 0.094 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
Br2 Co1 2.5004(6) . ?
Br1 Co1 2.5126(6) . ?
Co1 O1 2.298(2) . ?
Co1 O2 2.259(2) . ?
Co1 N1 2.124(3) . ?
Co1 N2 2.117(3) . ?
O1 C9 1.367(4) . ?
O1 C10 1.435(4) . ?
O2 C12 1.376(4) . ?
O2 C11 1.430(4) . ?
N1 C5 1.371(4) . ?
N1 C1 1.318(5) . ?
N2 C17 1.372(4) . ?
N2 C20 1.316(4) . ?
C5 C9 1.412(5) . ?
C5 C4 1.409(5) . ?
C12 C17 1.415(5) . ?
C12 C13 1.354(5) . ?
C9 C8 1.351(5) . ?
C17 C16 1.411(5) . ?
C16 C15 1.397(5) . ?
C16 C18 1.406(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.413(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.358(6) . ?
C4 C6 1.411(5) . ?
C4 C3 1.399(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.349(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.408(5) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.398(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.350(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.393(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.352(6) . ?
C19 H19 0.9300 . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Co1 Br1 105.44(2) . . ?
O1 Co1 Br2 164.55(7) . . ?
O1 Co1 Br1 86.61(7) . . ?
O2 Co1 Br2 92.80(7) . . ?
O2 Co1 Br1 159.53(7) . . ?
O2 Co1 O1 77.22(10) . . ?
N1 Co1 Br2 96.74(8) . . ?
N1 Co1 Br1 92.61(8) . . ?
N1 Co1 O1 72.66(10) . . ?
N1 Co1 O2 94.44(10) . . ?
N2 Co1 Br2 93.46(8) . . ?
N2 Co1 Br1 95.54(8) . . ?
N2 Co1 O1 94.97(9) . . ?
N2 Co1 O2 73.75(10) . . ?
N2 Co1 N1 164.78(11) . . ?
C9 O1 Co1 113.74(19) . . ?
C9 O1 C10 117.9(3) . . ?
C10 O1 Co1 128.3(2) . . ?
C12 O2 Co1 115.53(19) . . ?
C12 O2 C11 117.6(3) . . ?
C11 O2 Co1 125.4(2) . . ?
C5 N1 Co1 117.4(2) . . ?
C1 N1 Co1 124.2(3) . . ?
C1 N1 C5 117.7(3) . . ?
C17 N2 Co1 118.2(2) . . ?
C20 N2 Co1 123.3(2) . . ?
C20 N2 C17 118.1(3) . . ?
N1 C5 C9 118.4(3) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 C9 119.5(3) . . ?
O2 C12 C17 114.0(3) . . ?
C13 C12 O2 125.7(3) . . ?
C13 C12 C17 120.3(3) . . ?
O1 C9 C5 114.2(3) . . ?
C8 C9 O1 125.2(3) . . ?
C8 C9 C5 120.7(3) . . ?
N2 C17 C12 118.4(3) . . ?
N2 C17 C16 122.3(3) . . ?
C16 C17 C12 119.3(3) . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 C18 123.8(3) . . ?
C18 C16 C17 116.8(3) . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C5 C4 C6 119.0(3) . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C6 123.3(3) . . ?
C4 C6 H6 120.2 . . ?
C7 C6 C4 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N2 C20 H20 118.5 . . ?
N2 C20 C19 123.1(3) . . ?
C19 C20 H20 118.5 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C1 C2 H2 120.0 . . ?
C16 C18 H18 119.8 . . ?
C19 C18 C16 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.1(4) . . ?
C6 C7 H7 118.9 . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C9 C5 14.1(4) . . . . ?
Co1 O1 C9 C8 -167.6(3) . . . . ?
Co1 O2 C12 C17 2.2(4) . . . . ?
Co1 O2 C12 C13 -177.1(3) . . . . ?
Co1 N1 C5 C9 -14.8(4) . . . . ?
Co1 N1 C5 C4 166.2(3) . . . . ?
Co1 N1 C1 C2 -169.1(3) . . . . ?
Co1 N2 C17 C12 -2.2(4) . . . . ?
Co1 N2 C17 C16 175.6(3) . . . . ?
Co1 N2 C20 C19 -173.5(3) . . . . ?
O1 C9 C8 C7 179.9(3) . . . . ?
O2 C12 C17 N2 -0.1(5) . . . . ?
O2 C12 C17 C16 -178.0(3) . . . . ?
O2 C12 C13 C14 178.4(3) . . . . ?
N1 C5 C9 O1 -0.6(5) . . . . ?
N1 C5 C9 C8 -179.0(3) . . . . ?
N1 C5 C4 C6 -179.3(4) . . . . ?
N1 C5 C4 C3 4.3(5) . . . . ?
N2 C17 C16 C15 -179.4(3) . . . . ?
N2 C17 C16 C18 -1.5(5) . . . . ?
N2 C20 C19 C18 -2.1(6) . . . . ?
C5 N1 C1 C2 0.6(6) . . . . ?
C5 C9 C8 C7 -1.9(6) . . . . ?
C5 C4 C6 C7 -1.5(6) . . . . ?
C5 C4 C3 C2 -0.6(6) . . . . ?
C12 C17 C16 C15 -1.6(5) . . . . ?
C12 C17 C16 C18 176.3(3) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C9 C5 C4 C6 1.7(5) . . . . ?
C9 C5 C4 C3 -174.7(3) . . . . ?
C9 C8 C7 C6 2.1(6) . . . . ?
C17 N2 C20 C19 -0.1(5) . . . . ?
C17 C12 C13 C14 -0.9(6) . . . . ?
C17 C16 C15 C14 1.3(6) . . . . ?
C17 C16 C18 C19 -0.8(6) . . . . ?
C16 C15 C14 C13 -0.8(6) . . . . ?
C16 C18 C19 C20 2.5(6) . . . . ?
C15 C16 C18 C19 177.0(4) . . . . ?
C4 C5 C9 O1 178.5(3) . . . . ?
C4 C5 C9 C8 0.0(5) . . . . ?
C4 C6 C7 C8 -0.3(6) . . . . ?
C4 C3 C2 C1 -2.9(7) . . . . ?
C6 C4 C3 C2 -176.8(4) . . . . ?
C13 C12 C17 N2 179.2(3) . . . . ?
C13 C12 C17 C16 1.4(5) . . . . ?
C20 N2 C17 C12 -175.9(3) . . . . ?
C20 N2 C17 C16 1.9(5) . . . . ?
C10 O1 C9 C5 -162.7(3) . . . . ?
C10 O1 C9 C8 15.6(5) . . . . ?
C3 C4 C6 C7 174.6(4) . . . . ?
C3 C2 C1 N1 3.0(7) . . . . ?
C18 C16 C15 C14 -176.4(4) . . . . ?
C1 N1 C5 C9 174.7(3) . . . . ?
C1 N1 C5 C4 -4.3(5) . . . . ?
C11 O2 C12 C17 169.0(3) . . . . ?
C11 O2 C12 C13 -10.4(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 1.674
_oxdiff_exptl_absorpt_empirical_full_min 0.716
####################################################################### 
# 
# 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_l-lj-01-300k
_database_code_depnum_ccdc_archive 'CCDC 2116991'
loop_
_audit_author_name
_audit_author_address
'Jin-Mei Peng'
;School of Chemistry and Pharmacy of Guangxi Normal University
China
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Co I2 N2 O2'
_chemical_formula_sum            'C20 H18 Co I2 N2 O2'
_chemical_formula_weight         631.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8982(3)
_cell_length_b                   11.2700(7)
_cell_length_c                   12.5221(5)
_cell_angle_alpha                74.391(4)
_cell_angle_beta                 88.386(3)
_cell_angle_gamma                77.493(4)
_cell_volume                     1047.51(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10453
_cell_measurement_temperature    300.99(10)
_cell_measurement_theta_max      29.7830
_cell_measurement_theta_min      1.9280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18911
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.922
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  11.00   0.50    0.42    --   -1.74 -47.00  87.00  170
  2  ω    -15.00  71.00   0.50    0.42    --   -1.74  47.00-123.00  172
  3  ω    -14.00  38.00   0.50    0.42    --    4.16 -99.00  30.00  104
  4  ω    -14.00  38.00   0.50    0.42    --    4.16 -99.00  90.00  104
  5  ω    -11.00  77.00   0.50    0.42    --    4.16  57.00  30.00  176
  6  ω    -14.00  38.00   0.50    0.42    --    4.16 -99.00-120.00  104
  7  ω    -18.00  77.00   0.50    0.42    --    4.16  77.00 -60.00  190
  8  ω    -70.00 -43.00   0.50    0.42    --    4.16 -19.00 -30.00   54
  9  ω    -14.00  38.00   0.50    0.42    --    4.16 -99.00-180.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0779866000
_diffrn_orient_matrix_UB_12      0.0239561000
_diffrn_orient_matrix_UB_13      -0.0327522000
_diffrn_orient_matrix_UB_21      -0.0066435000
_diffrn_orient_matrix_UB_22      0.0595109000
_diffrn_orient_matrix_UB_23      0.0106816000
_diffrn_orient_matrix_UB_31      0.0484200000
_diffrn_orient_matrix_UB_32      0.0191296000
_diffrn_orient_matrix_UB_33      -0.0477042000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3231
_reflns_number_total             3694
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+0.4963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C15(H15), C1(H1), C19(H19), C13(H13), C3(H3), C14(H14), C18(H18),
 C2(H2), C6(H6), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_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
I2 I -0.12439(3) 0.39394(2) 0.69660(2) 0.05480(8) Uani 1 1 d . . . . .
I1 I 0.17884(3) 0.00616(2) 0.82381(2) 0.05641(8) Uani 1 1 d . . . . .
Co1 Co 0.20234(5) 0.25314(4) 0.75042(3) 0.04084(10) Uani 1 1 d . . . . .
O1 O 0.4945(3) 0.1817(2) 0.76467(17) 0.0547(6) Uani 1 1 d . . . . .
O2 O 0.2975(3) 0.4367(2) 0.71575(16) 0.0521(5) Uani 1 1 d . . . . .
N2 N 0.2031(3) 0.2961(2) 0.90370(18) 0.0406(5) Uani 1 1 d . . . . .
N1 N 0.2776(3) 0.2340(2) 0.59248(19) 0.0460(6) Uani 1 1 d . . . . .
C17 C 0.2444(4) 0.4081(3) 0.9053(2) 0.0407(6) Uani 1 1 d . . . . .
C12 C 0.2935(4) 0.4851(3) 0.8053(2) 0.0443(7) Uani 1 1 d . . . . .
C5 C 0.4489(4) 0.1842(3) 0.5801(3) 0.0473(7) Uani 1 1 d . . . . .
C16 C 0.2359(4) 0.4491(3) 1.0026(2) 0.0451(7) Uani 1 1 d . . . . .
C20 C 0.1537(4) 0.2272(3) 0.9966(2) 0.0497(8) Uani 1 1 d . . . . .
H20 H 0.1234 0.1522 0.9960 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2776(5) 0.5656(3) 0.9980(3) 0.0574(8) Uani 1 1 d . . . . .
H15 H 0.2731 0.5936 1.0617 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5662(4) 0.1555(3) 0.6710(3) 0.0516(8) Uani 1 1 d . . . . .
C1 C 0.1687(5) 0.2586(3) 0.5078(3) 0.0577(9) Uani 1 1 d . . . . .
H1 H 0.0525 0.2930 0.5159 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5108(5) 0.1609(3) 0.4788(3) 0.0567(9) Uani 1 1 d . . . . .
C19 C 0.1443(5) 0.2614(3) 1.0964(3) 0.0578(9) Uani 1 1 d . . . . .
H19 H 0.1100 0.2091 1.1604 0.069 Uiso 1 1 calc R U . . .
C13 C 0.3324(5) 0.5976(3) 0.8032(3) 0.0560(8) Uani 1 1 d . . . . .
H13 H 0.3642 0.6482 0.7374 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3888(6) 0.1866(4) 0.3923(3) 0.0696(11) Uani 1 1 d . . . . .
H3 H 0.4239 0.1702 0.3252 0.084 Uiso 1 1 calc R U . . .
C14 C 0.3243(5) 0.6370(3) 0.9011(3) 0.0625(9) Uani 1 1 d . . . . .
H14 H 0.3516 0.7138 0.8992 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1857(5) 0.3711(3) 1.0991(3) 0.0557(8) Uani 1 1 d . . . . .
H18 H 0.1805 0.3944 1.1652 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2199(6) 0.2351(4) 0.4061(3) 0.0684(11) Uani 1 1 d . . . . .
H2 H 0.1386 0.2528 0.3485 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3351(6) 0.5132(4) 0.6111(3) 0.0694(11) Uani 1 1 d . . . . .
H11A H 0.3208 0.4735 0.5541 0.104 Uiso 1 1 calc R U . . .
H11B H 0.4526 0.5233 0.6128 0.104 Uiso 1 1 calc R U . . .
H11C H 0.2573 0.5945 0.5958 0.104 Uiso 1 1 calc R U . . .
C6 C 0.6893(6) 0.1116(4) 0.4713(4) 0.0771(12) Uani 1 1 d . . . . .
H6 H 0.7329 0.0971 0.4051 0.092 Uiso 1 1 calc R U . . .
C8 C 0.7380(5) 0.1056(4) 0.6618(4) 0.0687(10) Uani 1 1 d . . . . .
H8 H 0.8151 0.0853 0.7221 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7960(6) 0.0856(4) 0.5598(4) 0.0840(14) Uani 1 1 d . . . . .
H7 H 0.9134 0.0530 0.5534 0.101 Uiso 1 1 calc R U . . .
C10 C 0.5989(5) 0.1357(4) 0.8654(3) 0.0727(11) Uani 1 1 d . . . . .
H10A H 0.5314 0.1570 0.9252 0.109 Uiso 1 1 calc R U . . .
H10B H 0.6978 0.1737 0.8567 0.109 Uiso 1 1 calc R U . . .
H10C H 0.6372 0.0457 0.8817 0.109 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
I2 Co1 2.7167(5) . ?
I1 Co1 2.7321(5) . ?
Co1 O1 2.269(2) . ?
Co1 O2 2.281(2) . ?
Co1 N2 2.103(2) . ?
Co1 N1 2.102(2) . ?
O1 C9 1.364(4) . ?
O1 C10 1.436(4) . ?
O2 C12 1.369(4) . ?
O2 C11 1.425(4) . ?
N2 C17 1.375(4) . ?
N2 C20 1.315(4) . ?
N1 C5 1.369(4) . ?
N1 C1 1.316(4) . ?
C17 C12 1.416(4) . ?
C17 C16 1.409(4) . ?
C12 C13 1.362(4) . ?
C5 C9 1.410(5) . ?
C5 C4 1.416(4) . ?
C16 C15 1.408(5) . ?
C16 C18 1.394(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.399(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.354(5) . ?
C9 C8 1.366(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(5) . ?
C4 C3 1.398(6) . ?
C4 C6 1.409(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.355(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.407(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.353(6) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C2 H2 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.341(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.403(6) . ?
C7 H7 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Co1 I1 107.498(16) . . ?
O1 Co1 I2 164.70(6) . . ?
O1 Co1 I1 86.81(6) . . ?
O1 Co1 O2 78.16(9) . . ?
O2 Co1 I2 88.20(6) . . ?
O2 Co1 I1 163.45(6) . . ?
N2 Co1 I2 92.18(7) . . ?
N2 Co1 I1 99.38(7) . . ?
N2 Co1 O1 90.73(9) . . ?
N2 Co1 O2 74.19(8) . . ?
N1 Co1 I2 98.98(7) . . ?
N1 Co1 I1 92.24(7) . . ?
N1 Co1 O1 74.50(9) . . ?
N1 Co1 O2 90.40(9) . . ?
N1 Co1 N2 160.71(10) . . ?
C9 O1 Co1 113.91(19) . . ?
C9 O1 C10 118.1(3) . . ?
C10 O1 Co1 126.3(2) . . ?
C12 O2 Co1 114.12(16) . . ?
C12 O2 C11 117.5(3) . . ?
C11 O2 Co1 127.7(2) . . ?
C17 N2 Co1 118.05(18) . . ?
C20 N2 Co1 123.9(2) . . ?
C20 N2 C17 117.8(2) . . ?
C5 N1 Co1 117.4(2) . . ?
C1 N1 Co1 124.0(2) . . ?
C1 N1 C5 118.4(3) . . ?
N2 C17 C12 118.6(2) . . ?
N2 C17 C16 122.0(3) . . ?
C16 C17 C12 119.4(3) . . ?
O2 C12 C17 114.8(3) . . ?
C13 C12 O2 125.0(3) . . ?
C13 C12 C17 120.3(3) . . ?
N1 C5 C9 118.8(3) . . ?
N1 C5 C4 121.8(3) . . ?
C9 C5 C4 119.4(3) . . ?
C15 C16 C17 119.1(3) . . ?
C18 C16 C17 117.7(3) . . ?
C18 C16 C15 123.3(3) . . ?
N2 C20 H20 118.4 . . ?
N2 C20 C19 123.2(3) . . ?
C19 C20 H20 118.4 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
O1 C9 C5 115.1(3) . . ?
O1 C9 C8 124.4(3) . . ?
C8 C9 C5 120.5(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(4) . . ?
C2 C1 H1 118.5 . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 C6 123.9(4) . . ?
C6 C4 C5 118.7(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C18 H18 120.1 . . ?
C19 C18 C16 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C6 H6 120.1 . . ?
C7 C6 C4 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C9 C8 H8 120.6 . . ?
C9 C8 C7 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C6 C7 C8 122.7(4) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C9 C5 3.6(3) . . . . ?
Co1 O1 C9 C8 -176.7(3) . . . . ?
Co1 O2 C12 C17 4.7(3) . . . . ?
Co1 O2 C12 C13 -175.3(3) . . . . ?
Co1 N2 C17 C12 -3.5(4) . . . . ?
Co1 N2 C17 C16 175.3(2) . . . . ?
Co1 N2 C20 C19 -175.8(3) . . . . ?
Co1 N1 C5 C9 -3.6(4) . . . . ?
Co1 N1 C5 C4 176.4(2) . . . . ?
Co1 N1 C1 C2 -174.5(3) . . . . ?
O1 C9 C8 C7 -178.6(3) . . . . ?
O2 C12 C13 C14 -179.7(3) . . . . ?
N2 C17 C12 O2 -1.1(4) . . . . ?
N2 C17 C12 C13 178.9(3) . . . . ?
N2 C17 C16 C15 -179.1(3) . . . . ?
N2 C17 C16 C18 0.7(4) . . . . ?
N2 C20 C19 C18 0.8(6) . . . . ?
N1 C5 C9 O1 -0.2(4) . . . . ?
N1 C5 C9 C8 180.0(3) . . . . ?
N1 C5 C4 C3 -2.2(5) . . . . ?
N1 C5 C4 C6 178.8(3) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
C17 N2 C20 C19 -1.2(5) . . . . ?
C17 C12 C13 C14 0.2(5) . . . . ?
C17 C16 C15 C14 0.3(5) . . . . ?
C17 C16 C18 C19 -1.1(5) . . . . ?
C12 C17 C16 C15 -0.4(4) . . . . ?
C12 C17 C16 C18 179.5(3) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C5 N1 C1 C2 0.5(5) . . . . ?
C5 C9 C8 C7 1.1(5) . . . . ?
C5 C4 C3 C2 1.8(5) . . . . ?
C5 C4 C6 C7 1.2(6) . . . . ?
C16 C17 C12 O2 -179.9(3) . . . . ?
C16 C17 C12 C13 0.1(5) . . . . ?
C16 C15 C14 C13 0.0(6) . . . . ?
C20 N2 C17 C12 -178.4(3) . . . . ?
C20 N2 C17 C16 0.4(4) . . . . ?
C20 C19 C18 C16 0.4(5) . . . . ?
C15 C16 C18 C19 178.7(3) . . . . ?
C9 C5 C4 C3 177.8(3) . . . . ?
C9 C5 C4 C6 -1.1(5) . . . . ?
C9 C8 C7 C6 -1.1(7) . . . . ?
C1 N1 C5 C9 -178.9(3) . . . . ?
C1 N1 C5 C4 1.1(5) . . . . ?
C4 C5 C9 O1 179.7(3) . . . . ?
C4 C5 C9 C8 0.0(5) . . . . ?
C4 C3 C2 C1 -0.4(6) . . . . ?
C4 C6 C7 C8 -0.1(7) . . . . ?
C3 C4 C6 C7 -177.6(4) . . . . ?
C18 C16 C15 C14 -179.5(3) . . . . ?
C11 O2 C12 C17 176.1(3) . . . . ?
C11 O2 C12 C13 -3.9(5) . . . . ?
C6 C4 C3 C2 -179.3(4) . . . . ?
C10 O1 C9 C5 169.7(3) . . . . ?
C10 O1 C9 C8 -10.6(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 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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_l-lj-1-300k
_database_code_depnum_ccdc_archive 'CCDC 2117012'
loop_
_audit_author_name
_audit_author_address
'Jin-Mei Peng'
;School of Chemistry and Pharmacy of Guangxi Normal University
China
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_audit_creation_date             2022-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Cl2 Co N2 O2'
_chemical_formula_sum            'C20 H18 Cl2 Co N2 O2'
_chemical_formula_weight         448.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.5841(5)
_cell_length_b                   9.5978(6)
_cell_length_c                   14.5635(9)
_cell_angle_alpha                81.650(5)
_cell_angle_beta                 78.574(5)
_cell_angle_gamma                67.050(6)
_cell_volume                     954.11(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    300.71(10)
_cell_measurement_theta_max      25.4400
_cell_measurement_theta_min      2.3020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8340
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.71(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  14.00   0.50    1.00    --    4.08 -37.00 -60.00  142
  2  ω     -5.00  32.00   0.50    1.00    --   -1.58 -99.00  60.00   74
  3  ω    -54.00  23.00   0.50    1.00    --    4.08 -77.00-120.00  154
  4  ω    -53.00  19.00   0.50    1.00    --    4.08   0.00 150.00  144
  5  ω     43.00  76.00   0.50    1.00    --    4.08   0.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0593494000
_diffrn_orient_matrix_UB_12      -0.0659302000
_diffrn_orient_matrix_UB_13      -0.0238182000
_diffrn_orient_matrix_UB_21      0.0054679000
_diffrn_orient_matrix_UB_22      -0.0443444000
_diffrn_orient_matrix_UB_23      0.0435335000
_diffrn_orient_matrix_UB_31      -0.0837727000
_diffrn_orient_matrix_UB_32      -0.0128184000
_diffrn_orient_matrix_UB_33      -0.0045360000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2469
_reflns_number_total             3350
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.078
_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)+(0.1039P)²+1.2934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C8(H8), C13(H13), C20(H20), C6(H6), C15(H15), C1(H1), C7(H7),
 C19(H19), C14(H14), C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.58560(11) 0.70686(8) 0.25578(5) 0.0461(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8340(2) 0.62585(18) 0.34844(12) 0.0598(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7039(3) 0.8149(2) 0.11408(13) 0.0707(5) Uani 1 1 d . . . . .
O2 O 0.3916(6) 0.6592(4) 0.3907(3) 0.0537(10) Uani 1 1 d . . . . .
O1 O 0.3251(6) 0.7069(4) 0.2005(3) 0.0546(10) Uani 1 1 d . . . . .
N2 N 0.4290(7) 0.9159(5) 0.3198(3) 0.0485(11) Uani 1 1 d . . . . .
N1 N 0.6695(7) 0.4928(5) 0.2011(3) 0.0462(11) Uani 1 1 d . . . . .
C17 C 0.3438(8) 0.9089(6) 0.4112(4) 0.0422(12) Uani 1 1 d . . . . .
C16 C 0.2724(8) 1.0339(6) 0.4668(4) 0.0473(13) Uani 1 1 d . . . . .
C12 C 0.3229(8) 0.7716(6) 0.4517(4) 0.0440(13) Uani 1 1 d . . . . .
C5 C 0.5419(8) 0.4676(6) 0.1574(4) 0.0435(12) Uani 1 1 d . . . . .
C9 C 0.3539(8) 0.5805(6) 0.1576(4) 0.0458(13) Uani 1 1 d . . . . .
C4 C 0.5936(9) 0.3336(7) 0.1125(4) 0.0504(14) Uani 1 1 d . . . . .
C18 C 0.2799(10) 1.1718(7) 0.4211(5) 0.0591(16) Uani 1 1 d . . . . .
H18 H 0.2328 1.2585 0.4539 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2221(10) 0.5601(7) 0.1154(4) 0.0549(15) Uani 1 1 d . . . . .
H8 H 0.0985 0.6343 0.1157 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2390(8) 0.7595(7) 0.5415(4) 0.0522(14) Uani 1 1 d . . . . .
H13 H 0.2230 0.6697 0.5668 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4313(10) 1.0483(7) 0.2807(5) 0.0588(16) Uani 1 1 d . . . . .
H20 H 0.4858 1.0547 0.2179 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4522(11) 0.3153(7) 0.0692(4) 0.0589(16) Uani 1 1 d . . . . .
H6 H 0.4821 0.2275 0.0397 0.071 Uiso 1 1 calc R U . . .
C15 C 0.1916(9) 1.0183(7) 0.5605(4) 0.0572(15) Uani 1 1 d . . . . .
H15 H 0.1487 1.0992 0.5981 0.069 Uiso 1 1 calc R U . . .
C11 C 0.3202(10) 0.5383(7) 0.4124(5) 0.0600(16) Uani 1 1 d . . . . .
H11A H 0.1824 0.5788 0.4135 0.090 Uiso 1 1 calc R U . . .
H11B H 0.3493 0.4888 0.4727 0.090 Uiso 1 1 calc R U . . .
H11C H 0.3810 0.4663 0.3654 0.090 Uiso 1 1 calc R U . . .
C1 C 0.8477(9) 0.3898(7) 0.1964(5) 0.0557(15) Uani 1 1 d . . . . .
H1 H 0.9357 0.4071 0.2250 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2741(11) 0.4260(8) 0.0713(4) 0.0616(17) Uani 1 1 d . . . . .
H7 H 0.1832 0.4128 0.0425 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3562(11) 1.1771(7) 0.3290(5) 0.0668(18) Uani 1 1 d . . . . .
H19 H 0.3579 1.2686 0.2981 0.080 Uiso 1 1 calc R U . . .
C14 C 0.1759(10) 0.8836(8) 0.5967(4) 0.0602(16) Uani 1 1 d . . . . .
H14 H 0.1221 0.8737 0.6593 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7844(10) 0.2280(7) 0.1103(5) 0.0609(16) Uani 1 1 d . . . . .
H3 H 0.8239 0.1383 0.0812 0.073 Uiso 1 1 calc R U . . .
C2 C 0.9104(10) 0.2577(7) 0.1510(5) 0.0619(17) Uani 1 1 d . . . . .
H2 H 1.0381 0.1899 0.1485 0.074 Uiso 1 1 calc R U . . .
C10 C 0.1440(10) 0.8308(8) 0.1960(6) 0.075(2) Uani 1 1 d . . . . .
H10A H 0.1351 0.9090 0.2330 0.112 Uiso 1 1 calc R U . . .
H10B H 0.0397 0.7961 0.2201 0.112 Uiso 1 1 calc R U . . .
H10C H 0.1356 0.8706 0.1320 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.3524(16) . ?
Co1 Cl1 2.348(2) . ?
Co1 O2 2.314(4) . ?
Co1 O1 2.277(4) . ?
Co1 N2 2.134(5) . ?
Co1 N1 2.125(5) . ?
O2 C12 1.372(6) . ?
O2 C11 1.434(7) . ?
O1 C9 1.367(7) . ?
O1 C10 1.429(7) . ?
N2 C17 1.364(7) . ?
N2 C20 1.320(7) . ?
N1 C5 1.367(7) . ?
N1 C1 1.322(8) . ?
C17 C16 1.411(7) . ?
C17 C12 1.417(7) . ?
C16 C18 1.410(8) . ?
C16 C15 1.392(9) . ?
C12 C13 1.346(8) . ?
C5 C9 1.415(8) . ?
C5 C4 1.409(8) . ?
C9 C8 1.359(8) . ?
C4 C6 1.423(9) . ?
C4 C3 1.403(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.353(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.402(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.376(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.352(10) . ?
C15 H15 0.9300 . ?
C15 C14 1.363(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1 H1 0.9300 . ?
C1 C2 1.386(9) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.353(9) . ?
C2 H2 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 105.82(7) . . ?
O2 Co1 Cl2 86.06(11) . . ?
O2 Co1 Cl1 164.00(12) . . ?
O1 Co1 Cl2 157.50(12) . . ?
O1 Co1 Cl1 93.93(12) . . ?
O1 Co1 O2 76.88(15) . . ?
N2 Co1 Cl2 94.42(14) . . ?
N2 Co1 Cl1 95.70(14) . . ?
N2 Co1 O2 72.32(16) . . ?
N2 Co1 O1 94.25(16) . . ?
N1 Co1 Cl2 94.82(13) . . ?
N1 Co1 Cl1 93.27(14) . . ?
N1 Co1 O2 96.41(16) . . ?
N1 Co1 O1 72.97(16) . . ?
N1 Co1 N2 164.88(18) . . ?
C12 O2 Co1 113.8(3) . . ?
C12 O2 C11 117.5(5) . . ?
C11 O2 Co1 128.3(4) . . ?
C9 O1 Co1 115.8(3) . . ?
C9 O1 C10 116.8(5) . . ?
C10 O1 Co1 126.9(4) . . ?
C17 N2 Co1 117.5(3) . . ?
C20 N2 Co1 123.8(4) . . ?
C20 N2 C17 118.1(5) . . ?
C5 N1 Co1 118.6(4) . . ?
C1 N1 Co1 123.0(4) . . ?
C1 N1 C5 117.8(5) . . ?
N2 C17 C16 122.6(5) . . ?
N2 C17 C12 118.9(5) . . ?
C16 C17 C12 118.5(5) . . ?
C18 C16 C17 116.4(5) . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 C18 123.7(5) . . ?
O2 C12 C17 113.6(5) . . ?
C13 C12 O2 125.3(5) . . ?
C13 C12 C17 121.1(5) . . ?
N1 C5 C9 118.5(5) . . ?
N1 C5 C4 121.7(5) . . ?
C4 C5 C9 119.8(5) . . ?
O1 C9 C5 113.9(5) . . ?
C8 C9 O1 125.6(5) . . ?
C8 C9 C5 120.5(5) . . ?
C5 C4 C6 118.4(6) . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 C6 123.7(6) . . ?
C16 C18 H18 120.3 . . ?
C19 C18 C16 119.5(6) . . ?
C19 C18 H18 120.3 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.4(6) . . ?
C7 C8 H8 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(6) . . ?
C14 C13 H13 120.3 . . ?
N2 C20 H20 118.7 . . ?
N2 C20 C19 122.7(6) . . ?
C19 C20 H20 118.7 . . ?
C4 C6 H6 120.1 . . ?
C7 C6 C4 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C14 C15 H15 120.2 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(6) . . ?
C2 C1 H1 118.2 . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.2(6) . . ?
C6 C7 H7 118.9 . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 H14 119.3 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 H3 120.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C12 C17 14.5(5) . . . . ?
Co1 O2 C12 C13 -166.7(5) . . . . ?
Co1 O1 C9 C5 1.8(6) . . . . ?
Co1 O1 C9 C8 -176.4(5) . . . . ?
Co1 N2 C17 C16 166.3(4) . . . . ?
Co1 N2 C17 C12 -14.8(6) . . . . ?
Co1 N2 C20 C19 -168.9(5) . . . . ?
Co1 N1 C5 C9 -5.2(7) . . . . ?
Co1 N1 C5 C4 174.5(4) . . . . ?
Co1 N1 C1 C2 -172.1(5) . . . . ?
O2 C12 C13 C14 179.6(5) . . . . ?
O1 C9 C8 C7 177.9(5) . . . . ?
N2 C17 C16 C18 4.7(8) . . . . ?
N2 C17 C16 C15 -178.3(5) . . . . ?
N2 C17 C12 O2 -0.9(7) . . . . ?
N2 C17 C12 C13 -179.7(5) . . . . ?
N2 C20 C19 C18 1.7(11) . . . . ?
N1 C5 C9 O1 2.0(7) . . . . ?
N1 C5 C9 C8 -179.7(5) . . . . ?
N1 C5 C4 C6 179.5(5) . . . . ?
N1 C5 C4 C3 -2.6(8) . . . . ?
N1 C1 C2 C3 -1.4(10) . . . . ?
C17 N2 C20 C19 1.8(9) . . . . ?
C17 C16 C18 C19 -1.1(9) . . . . ?
C17 C16 C15 C14 -2.4(9) . . . . ?
C17 C12 C13 C14 -1.7(9) . . . . ?
C16 C17 C12 O2 178.0(5) . . . . ?
C16 C17 C12 C13 -0.8(8) . . . . ?
C16 C18 C19 C20 -1.9(11) . . . . ?
C16 C15 C14 C13 -0.2(10) . . . . ?
C12 C17 C16 C18 -174.2(5) . . . . ?
C12 C17 C16 C15 2.8(8) . . . . ?
C12 C13 C14 C15 2.2(9) . . . . ?
C5 N1 C1 C2 -1.0(9) . . . . ?
C5 C9 C8 C7 -0.2(9) . . . . ?
C5 C4 C6 C7 0.6(9) . . . . ?
C5 C4 C3 C2 0.2(9) . . . . ?
C9 C5 C4 C6 -0.8(8) . . . . ?
C9 C5 C4 C3 177.1(5) . . . . ?
C9 C8 C7 C6 0.0(10) . . . . ?
C4 C5 C9 O1 -177.7(5) . . . . ?
C4 C5 C9 C8 0.6(8) . . . . ?
C4 C6 C7 C8 -0.3(10) . . . . ?
C4 C3 C2 C1 1.8(10) . . . . ?
C18 C16 C15 C14 174.5(6) . . . . ?
C20 N2 C17 C16 -5.0(8) . . . . ?
C20 N2 C17 C12 173.9(5) . . . . ?
C6 C4 C3 C2 177.9(6) . . . . ?
C15 C16 C18 C19 -178.1(6) . . . . ?
C11 O2 C12 C17 -159.0(5) . . . . ?
C11 O2 C12 C13 19.8(8) . . . . ?
C1 N1 C5 C9 -176.7(5) . . . . ?
C1 N1 C5 C4 3.0(8) . . . . ?
C3 C4 C6 C7 -177.1(6) . . . . ?
C10 O1 C9 C5 174.8(6) . . . . ?
C10 O1 C9 C8 -3.4(9) . . . . ?

_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 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.601
