# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_zh
_database_code_depnum_ccdc_archive 'CCDC 2128806'
loop_
_audit_author_name
_audit_author_address
'Lingmei Zhang'
;Southeast University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-07
_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         'C18 H12 Co N6 O4'
_chemical_formula_sum            'C18 H12 Co N6 O4'
_chemical_formula_weight         435.27
_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'
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      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                   13.369(2)
_cell_length_b                   16.647(2)
_cell_length_c                   12.2989(18)
_cell_angle_alpha                90
_cell_angle_beta                 115.706(2)
_cell_angle_gamma                90
_cell_volume                     2466.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7553
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2320
_reflns_number_total             2434
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.083
_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)+(0.0494P)²+2.1003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), N2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.34431(2) 0.250000 0.02219(12) Uani 1 2 d S T P . .
C1 C -0.08045(13) 0.26400(9) 0.02078(14) 0.0278(3) Uani 1 1 d . . . . .
C2 C 0.01922(12) 0.21541(9) 0.09736(14) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.05797(14) 0.14199(10) 0.07810(16) 0.0343(4) Uani 1 1 d . . . . .
H3 H 0.025035 0.108714 0.011112 0.041 Uiso 1 1 calc R U . . .
C4 C 0.15610(13) 0.12896(10) 0.17998(15) 0.0298(3) Uani 1 1 d . . . . .
C5 C 0.23520(14) 0.06226(10) 0.20766(16) 0.0322(4) Uani 1 1 d . . . . .
C6 C 0.20889(16) -0.00246(13) 0.1294(2) 0.0610(7) Uani 1 1 d . . . . .
H6 H 0.140498 -0.004168 0.062158 0.073 Uiso 1 1 calc R U . . .
C7 C 0.28345(16) -0.06431(12) 0.1506(2) 0.0588(7) Uani 1 1 d . . . . .
H7 H 0.262734 -0.107687 0.097762 0.071 Uiso 1 1 calc R U . . .
C8 C 0.40830(17) -0.00381(12) 0.31960(17) 0.0476(5) Uani 1 1 d . . . . .
H8 H 0.477150 -0.003771 0.386283 0.057 Uiso 1 1 calc R U . . .
C9 C 0.33761(18) 0.05997(13) 0.30606(18) 0.0499(6) Uani 1 1 d . . . . .
H9 H 0.358958 0.101059 0.362908 0.060 Uiso 1 1 calc R U . . .
N1 N 0.08796(10) 0.24628(7) 0.20413(12) 0.0243(3) Uani 1 1 d . . . . .
N2 N 0.17080(10) 0.19298(8) 0.25377(12) 0.0259(3) Uani 1 1 d . . . . .
H2 H 0.226111 0.198643 0.323395 0.039 Uiso 1 1 calc R U . . .
N3 N 0.38408(12) -0.06493(8) 0.24355(14) 0.0328(3) Uani 1 1 d . . . . .
O1 O -0.14302(11) 0.23880(8) -0.08135(11) 0.0445(3) Uani 1 1 d . . . . .
O2 O -0.09266(10) 0.32935(7) 0.06645(10) 0.0315(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.2225(13) . ?
Co1 N1 2.2224(13) 2 ?
Co1 N3 2.1410(14) 4 ?
Co1 N3 2.1410(13) 3_455 ?
Co1 O2 2.0656(12) . ?
Co1 O2 2.0656(12) 2 ?
C1 C2 1.493(2) . ?
C1 O1 1.242(2) . ?
C1 O2 1.267(2) . ?
C2 C3 1.387(2) . ?
C2 N1 1.336(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(2) . ?
C4 C5 1.468(2) . ?
C4 N2 1.358(2) . ?
C5 C6 1.385(3) . ?
C5 C9 1.379(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(3) . ?
C7 H7 0.9300 . ?
C7 N3 1.335(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C8 N3 1.324(2) . ?
C9 H9 0.9300 . ?
N1 N2 1.3416(17) . ?
N2 H2 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 85.51(7) 2 . ?
N3 Co1 N1 164.34(5) 3_455 . ?
N3 Co1 N1 164.34(5) 4 2 ?
N3 Co1 N1 94.21(5) 3_455 2 ?
N3 Co1 N1 94.21(5) 4 . ?
N3 Co1 N3 90.24(8) 4 3_455 ?
O2 Co1 N1 93.23(5) . 2 ?
O2 Co1 N1 76.50(5) . . ?
O2 Co1 N1 76.50(5) 2 2 ?
O2 Co1 N1 93.23(5) 2 . ?
O2 Co1 N3 87.90(5) 2 4 ?
O2 Co1 N3 87.90(5) . 3_455 ?
O2 Co1 N3 101.94(6) 2 3_455 ?
O2 Co1 N3 101.94(6) . 4 ?
O2 Co1 O2 166.14(6) 2 . ?
O1 C1 C2 118.73(14) . . ?
O1 C1 O2 125.36(14) . . ?
O2 C1 C2 115.91(13) . . ?
C3 C2 C1 131.82(15) . . ?
N1 C2 C1 117.18(13) . . ?
N1 C2 C3 110.98(14) . . ?
C2 C3 H3 127.4 . . ?
C4 C3 C2 105.14(14) . . ?
C4 C3 H3 127.4 . . ?
C3 C4 C5 129.33(15) . . ?
N2 C4 C3 106.74(14) . . ?
N2 C4 C5 123.90(14) . . ?
C6 C5 C4 119.15(16) . . ?
C9 C5 C4 124.43(15) . . ?
C9 C5 C6 116.40(16) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.35(18) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 118.5 . . ?
N3 C7 C6 123.09(18) . . ?
N3 C7 H7 118.5 . . ?
C9 C8 H8 118.0 . . ?
N3 C8 H8 118.0 . . ?
N3 C8 C9 124.07(17) . . ?
C5 C9 C8 119.55(17) . . ?
C5 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C2 N1 Co1 108.53(9) . . ?
C2 N1 N2 105.84(12) . . ?
N2 N1 Co1 142.50(10) . . ?
C4 N2 H2 124.3 . . ?
N1 N2 C4 111.30(13) . . ?
N1 N2 H2 124.3 . . ?
C7 N3 Co1 118.80(12) . 3_545 ?
C8 N3 Co1 124.40(12) . 3_545 ?
C8 N3 C7 116.47(15) . . ?
C1 O2 Co1 117.17(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 N2 C4 156.12(14) . . . . ?
C1 C2 C3 C4 178.21(17) . . . . ?
C1 C2 N1 Co1 16.52(17) . . . . ?
C1 C2 N1 N2 -178.74(13) . . . . ?
C2 C1 O2 Co1 -15.34(19) . . . . ?
C2 C3 C4 C5 -177.53(18) . . . . ?
C2 C3 C4 N2 0.4(2) . . . . ?
C2 N1 N2 C4 0.32(18) . . . . ?
C3 C2 N1 Co1 -164.79(12) . . . . ?
C3 C2 N1 N2 -0.05(19) . . . . ?
C3 C4 C5 C6 -6.2(3) . . . . ?
C3 C4 C5 C9 171.7(2) . . . . ?
C3 C4 N2 N1 -0.5(2) . . . . ?
C4 C5 C6 C7 177.4(2) . . . . ?
C4 C5 C9 C8 -176.2(2) . . . . ?
C5 C4 N2 N1 177.61(16) . . . . ?
C5 C6 C7 N3 -1.7(4) . . . . ?
C6 C5 C9 C8 1.8(3) . . . . ?
C6 C7 N3 Co1 -170.7(2) . . . 3_545 ?
C6 C7 N3 C8 2.9(4) . . . . ?
C9 C5 C6 C7 -0.7(4) . . . . ?
C9 C8 N3 Co1 171.41(19) . . . 3_545 ?
C9 C8 N3 C7 -1.8(4) . . . . ?
N1 C2 C3 C4 -0.2(2) . . . . ?
N2 C4 C5 C6 176.1(2) . . . . ?
N2 C4 C5 C9 -5.9(3) . . . . ?
N3 C8 C9 C5 -0.6(4) . . . . ?
O1 C1 C2 C3 -1.8(3) . . . . ?
O1 C1 C2 N1 176.54(16) . . . . ?
O1 C1 O2 Co1 165.85(15) . . . . ?
O2 C1 C2 C3 179.28(18) . . . . ?
O2 C1 C2 N1 -2.4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.171 -0.250 -0.921 469.8 79.7 '8 H2O'
2 -0.330 0.250 -0.580 469.8 79.7 '8 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zh_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2048840'
loop_
_audit_author_name
_audit_author_address
'Lingmei Zhang'
;Southeast University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H8 Cl Co N3 O3'
_chemical_formula_weight         300.56

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'
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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   8.6637(4)
_cell_length_b                   19.5196(8)
_cell_length_c                   6.8599(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.970(5)
_cell_angle_gamma                90.00
_cell_volume                     1142.57(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      3.6740
_cell_measurement_theta_max      27.6750

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3484
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1871
_reflns_number_gt                1744
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0424P)²+0.0417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_number_reflns         1871
_refine_ls_number_parameters     154
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.19999(5) 0.70472(2) 0.83328(6) 0.02304(15) Uani 1 1 d . . .
C1 C 0.4050(5) 0.80553(19) 1.0499(6) 0.0247(9) Uani 1 1 d . . .
C2 C 0.2636(5) 0.84551(19) 0.9628(6) 0.0246(9) Uani 1 1 d . . .
C3 C 0.2310(5) 0.91592(19) 0.9668(6) 0.0271(9) Uani 1 1 d . . .
H3 H 0.2983 0.9507 1.0216 0.033 Uiso 1 1 calc R . .
C4 C 0.0788(5) 0.92242(19) 0.8729(6) 0.0227(9) Uani 1 1 d . . .
C5 C -0.0176(5) 0.98482(19) 0.8448(6) 0.0228(9) Uani 1 1 d . . .
C6 C 0.0590(5) 1.0481(2) 0.8569(7) 0.0280(9) Uani 1 1 d . . .
H6 H 0.1678 1.0501 0.8748 0.034 Uiso 1 1 calc R . .
C7 C -0.0274(5) 1.1070(2) 0.8423(7) 0.0277(10) Uani 1 1 d . . .
H7 H 0.0251 1.1487 0.8468 0.033 Uiso 1 1 calc R . .
C8 C -0.2570(5) 1.04750(19) 0.8090(8) 0.0316(10) Uani 1 1 d . . .
H8 H -0.3658 1.0473 0.7930 0.038 Uiso 1 1 calc R . .
C9 C -0.1792(5) 0.9850(2) 0.8185(7) 0.0288(10) Uani 1 1 d . . .
H9 H -0.2350 0.9440 0.8074 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.11342(16) 0.67472(7) 1.14521(18) 0.0456(3) Uani 1 1 d . . .
N1 N 0.1398(4) 0.81150(17) 0.8675(6) 0.0254(8) Uani 1 1 d . . .
N2 N 0.0279(4) 0.85877(15) 0.8158(5) 0.0238(8) Uani 1 1 d . . .
H2A H -0.0649 0.8497 0.7540 0.036 Uiso 1 1 calc R . .
N3 N -0.1834(4) 1.10780(16) 0.8218(5) 0.0270(8) Uani 1 1 d . . .
O1 O 0.5086(3) 0.83676(14) 1.1621(4) 0.0291(7) Uani 1 1 d . . .
O2 O 0.4039(3) 0.74313(13) 1.0049(5) 0.0302(7) Uani 1 1 d . . .
O3 O 0.2898(4) 0.73580(18) 0.5726(5) 0.0448(9) Uani 1 1 d . . .
H3A H 0.3577 0.7642 0.5840 0.067 Uiso 1 1 d R . .
H3B H 0.2777 0.7109 0.5028 0.067 Uiso 1 1 d 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 O1 2.027(3) 4_464 ?
Co1 O2 2.085(3) . ?
Co1 N3 2.152(3) 3_545 ?
Co1 O3 2.157(4) . ?
Co1 N1 2.171(3) . ?
Co1 Cl1 2.4576(14) . ?
C1 O1 1.238(5) . ?
C1 O2 1.256(4) . ?
C1 C2 1.487(6) . ?
C2 N1 1.333(5) . ?
C2 C3 1.404(5) . ?
C3 C4 1.369(6) . ?
C4 N2 1.353(5) . ?
C4 C5 1.471(5) . ?
C5 C9 1.380(6) . ?
C5 C6 1.398(6) . ?
C6 C7 1.367(6) . ?
C7 N3 1.334(5) . ?
C8 N3 1.334(5) . ?
C8 C9 1.390(5) . ?
N1 N2 1.341(5) . ?
N3 Co1 2.152(3) 3_455 ?
O1 Co1 2.027(3) 4_565 ?

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
O1 Co1 O2 176.96(13) 4_464 . ?
O1 Co1 N3 88.26(12) 4_464 3_545 ?
O2 Co1 N3 88.84(11) . 3_545 ?
O1 Co1 O3 90.48(13) 4_464 . ?
O2 Co1 O3 88.56(13) . . ?
N3 Co1 O3 88.74(14) 3_545 . ?
O1 Co1 N1 104.97(12) 4_464 . ?
O2 Co1 N1 77.86(11) . . ?
N3 Co1 N1 166.11(13) 3_545 . ?
O3 Co1 N1 86.99(14) . . ?
O1 Co1 Cl1 93.84(10) 4_464 . ?
O2 Co1 Cl1 87.17(10) . . ?
N3 Co1 Cl1 92.20(11) 3_545 . ?
O3 Co1 Cl1 175.60(10) . . ?
N1 Co1 Cl1 91.11(11) . . ?
O1 C1 O2 127.2(4) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 C2 116.1(4) . . ?
N1 C2 C3 110.5(3) . . ?
N1 C2 C1 118.2(3) . . ?
C3 C2 C1 131.3(4) . . ?
C4 C3 C2 105.2(3) . . ?
N2 C4 C3 106.9(3) . . ?
N2 C4 C5 125.0(3) . . ?
C3 C4 C5 128.1(3) . . ?
C9 C5 C6 117.8(3) . . ?
C9 C5 C4 124.0(4) . . ?
C6 C5 C4 118.1(3) . . ?
C7 C6 C5 119.4(4) . . ?
N3 C7 C6 123.3(4) . . ?
N3 C8 C9 123.3(4) . . ?
C5 C9 C8 118.7(4) . . ?
C2 N1 N2 105.7(3) . . ?
C2 N1 Co1 110.1(2) . . ?
N2 N1 Co1 143.9(3) . . ?
N1 N2 C4 111.8(3) . . ?
C8 N3 C7 117.4(3) . . ?
C8 N3 Co1 123.8(3) . 3_455 ?
C7 N3 Co1 118.6(3) . 3_455 ?
C1 O1 Co1 126.6(2) . 4_565 ?
C1 O2 Co1 117.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_check
_database_code_depnum_ccdc_archive 'CCDC 2132156'
loop_
_audit_author_name
_audit_author_address
'Lingmei Zhang'
;Southeast University
China
;
_audit_update_record             
;
2022-01-03 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Co N6 O6'
_chemical_formula_weight         471.30

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   10.8901(8)
_cell_length_b                   8.7895(8)
_cell_length_c                   19.6844(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6150(10)
_cell_angle_gamma                90.00
_cell_volume                     1851.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5005
_cell_measurement_theta_min      2.9985
_cell_measurement_theta_max      27.4775

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6436
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1635
_reflns_number_gt                1565
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0278P)²+2.7833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1635
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.20108(4) 0.2500 0.02213(12) Uani 1 2 d S . .
C1 C 0.32253(16) 0.0177(2) 0.15834(9) 0.0276(4) Uani 1 1 d . . .
C2 C 0.39226(15) 0.1026(2) 0.11147(9) 0.0240(4) Uani 1 1 d . . .
C3 C 0.37759(17) 0.1150(2) 0.03976(9) 0.0309(4) Uani 1 1 d . . .
H3 H 0.3167 0.0687 0.0069 0.037 Uiso 1 1 calc R . .
C4 C 0.47184(16) 0.2098(2) 0.02771(9) 0.0254(4) Uani 1 1 d . . .
C5 C 0.50470(17) 0.2668(2) -0.03701(9) 0.0267(4) Uani 1 1 d . . .
C6 C 0.4356(2) 0.2269(2) -0.10101(10) 0.0384(5) Uani 1 1 d . . .
H6 H 0.3682 0.1607 -0.1039 0.046 Uiso 1 1 calc R . .
C7 C 0.4676(2) 0.2859(3) -0.16044(10) 0.0405(5) Uani 1 1 d . . .
H7 H 0.4201 0.2574 -0.2027 0.049 Uiso 1 1 calc R . .
C8 C 0.6285(2) 0.4162(3) -0.09911(11) 0.0555(7) Uani 1 1 d . . .
H8 H 0.6963 0.4811 -0.0979 0.067 Uiso 1 1 calc R . .
C9 C 0.6040(2) 0.3636(3) -0.03694(10) 0.0488(6) Uani 1 1 d . . .
H9 H 0.6540 0.3931 0.0045 0.059 Uiso 1 1 calc R . .
N1 N 0.48952(13) 0.18492(17) 0.14204(7) 0.0237(3) Uani 1 1 d . . .
N2 N 0.53740(14) 0.24920(18) 0.09074(7) 0.0257(3) Uani 1 1 d . . .
H2 H 0.6016 0.3080 0.0971 0.039(6) Uiso 1 1 calc R . .
N3 N 0.56201(16) 0.3808(2) -0.16061(8) 0.0379(4) Uani 1 1 d . . .
O1 O 0.35796(12) 0.03953(15) 0.22226(6) 0.0316(3) Uani 1 1 d . . .
O2 O 0.23585(13) -0.06772(18) 0.13214(8) 0.0468(4) Uani 1 1 d . . .
O3 O 0.63649(12) 0.37528(15) 0.26461(7) 0.0333(3) Uani 1 1 d . . .
H3A H 0.6071 0.4522 0.2789 0.050 Uiso 1 1 d R . .
H3B H 0.6792 0.3955 0.2343 0.050 Uiso 1 1 d 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 O1 2.0967(13) . ?
Co1 O1 2.0967(13) 2_655 ?
Co1 N1 2.1118(14) 2_655 ?
Co1 N1 2.1118(14) . ?
Co1 O3 2.1163(13) . ?
Co1 O3 2.1163(13) 2_655 ?
C1 O2 1.242(2) . ?
C1 O1 1.261(2) . ?
C1 C2 1.497(2) . ?
C2 N1 1.332(2) . ?
C2 C3 1.395(2) . ?
C3 C4 1.377(2) . ?
C3 H3 0.9300 . ?
C4 N2 1.357(2) . ?
C4 C5 1.473(2) . ?
C5 C9 1.376(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9300 . ?
C7 N3 1.325(3) . ?
C7 H7 0.9300 . ?
C8 N3 1.328(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
N1 N2 1.3434(19) . ?
N2 H2 0.8600 . ?
O3 H3A 0.8200 . ?
O3 H3B 0.8399 . ?

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
O1 Co1 O1 94.74(8) . 2_655 ?
O1 Co1 N1 96.72(5) . 2_655 ?
O1 Co1 N1 77.98(5) 2_655 2_655 ?
O1 Co1 N1 77.98(5) . . ?
O1 Co1 N1 96.72(5) 2_655 . ?
N1 Co1 N1 172.28(8) 2_655 . ?
O1 Co1 O3 172.46(5) . . ?
O1 Co1 O3 89.35(5) 2_655 . ?
N1 Co1 O3 90.31(5) 2_655 . ?
N1 Co1 O3 95.27(5) . . ?
O1 Co1 O3 89.35(5) . 2_655 ?
O1 Co1 O3 172.46(5) 2_655 2_655 ?
N1 Co1 O3 95.27(5) 2_655 2_655 ?
N1 Co1 O3 90.31(5) . 2_655 ?
O3 Co1 O3 87.32(7) . 2_655 ?
O2 C1 O1 125.15(17) . . ?
O2 C1 C2 118.58(16) . . ?
O1 C1 C2 116.26(15) . . ?
N1 C2 C3 110.37(15) . . ?
N1 C2 C1 116.35(15) . . ?
C3 C2 C1 133.29(16) . . ?
C4 C3 C2 105.76(15) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
N2 C4 C3 106.27(15) . . ?
N2 C4 C5 122.22(15) . . ?
C3 C4 C5 131.51(16) . . ?
C9 C5 C6 116.85(17) . . ?
C9 C5 C4 121.71(16) . . ?
C6 C5 C4 121.43(17) . . ?
C7 C6 C5 119.64(19) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N3 C7 C6 123.73(19) . . ?
N3 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N3 C8 C9 124.7(2) . . ?
N3 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
C5 C9 C8 119.12(19) . . ?
C5 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C2 N1 N2 105.99(13) . . ?
C2 N1 Co1 112.48(11) . . ?
N2 N1 Co1 140.50(11) . . ?
N1 N2 C4 111.61(14) . . ?
N1 N2 H2 124.2 . . ?
C4 N2 H2 124.2 . . ?
C7 N3 C8 115.99(17) . . ?
C1 O1 Co1 115.99(11) . . ?
Co1 O3 H3A 109.6 . . ?
Co1 O3 H3B 121.6 . . ?
H3A O3 H3B 111.8 . . ?

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
O2 C1 C2 N1 -175.74(17) . . . . ?
O1 C1 C2 N1 4.1(2) . . . . ?
O2 C1 C2 C3 4.1(3) . . . . ?
O1 C1 C2 C3 -176.1(2) . . . . ?
N1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C4 -179.77(19) . . . . ?
C2 C3 C4 N2 0.1(2) . . . . ?
C2 C3 C4 C5 -179.43(19) . . . . ?
N2 C4 C5 C9 -0.1(3) . . . . ?
C3 C4 C5 C9 179.4(2) . . . . ?
N2 C4 C5 C6 -179.17(18) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C9 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C6 C7 178.31(19) . . . . ?
C5 C6 C7 N3 -0.1(4) . . . . ?
C6 C5 C9 C8 0.7(4) . . . . ?
C4 C5 C9 C8 -178.4(2) . . . . ?
N3 C8 C9 C5 0.3(4) . . . . ?
C3 C2 N1 N2 -0.2(2) . . . . ?
C1 C2 N1 N2 179.66(15) . . . . ?
C3 C2 N1 Co1 170.59(13) . . . . ?
C1 C2 N1 Co1 -9.51(19) . . . . ?
O1 Co1 N1 C2 8.64(12) . . . . ?
O1 Co1 N1 C2 102.08(12) 2_655 . . . ?
N1 Co1 N1 C2 55.82(12) 2_655 . . . ?
O3 Co1 N1 C2 -167.96(12) . . . . ?
O3 Co1 N1 C2 -80.63(12) 2_655 . . . ?
O1 Co1 N1 N2 174.71(19) . . . . ?
O1 Co1 N1 N2 -91.85(19) 2_655 . . . ?
N1 Co1 N1 N2 -138.11(18) 2_655 . . . ?
O3 Co1 N1 N2 -1.89(19) . . . . ?
O3 Co1 N1 N2 85.44(18) 2_655 . . . ?
C2 N1 N2 C4 0.3(2) . . . . ?
Co1 N1 N2 C4 -166.32(14) . . . . ?
C3 C4 N2 N1 -0.2(2) . . . . ?
C5 C4 N2 N1 179.33(16) . . . . ?
C6 C7 N3 C8 1.1(3) . . . . ?
C9 C8 N3 C7 -1.2(4) . . . . ?
O2 C1 O1 Co1 -176.40(16) . . . . ?
C2 C1 O1 Co1 3.8(2) . . . . ?
O1 Co1 O1 C1 -102.66(13) 2_655 . . . ?
N1 Co1 O1 C1 178.91(13) 2_655 . . . ?
N1 Co1 O1 C1 -6.78(13) . . . . ?
O3 Co1 O1 C1 20.0(5) . . . . ?
O3 Co1 O1 C1 83.68(13) 2_655 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.047
