# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2177958'
loop_
_audit_author_name
_audit_author_address
'Sihuai Chen'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2017-01-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H12 Cl2 Co N8, 2(H2 O)'
_chemical_formula_sum            'C14 H14 Cl2 Co N8 O2'
_chemical_formula_weight         456.16
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0159(5)
_cell_length_b                   7.6491(6)
_cell_length_c                   15.2205(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.218(6)
_cell_angle_gamma                90
_cell_volume                     930.71(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5240
_cell_measurement_theta_min      3.6680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71209
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3395
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.684
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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                1548
_reflns_number_total             1819
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.050
_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)+(0.0570P)²+0.4490P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C0AA(H0AB), C1AA(H1AA), C2AA(H2AA), C3AA(H3AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.0000 0.5000 0.0000 0.02975(18) Uani 1 2 d S T P . .
Cl2 Cl 0.15301(8) 0.76424(9) 0.05422(4) 0.0399(2) Uani 1 1 d . . . . .
N2AA N 0.1775(3) 0.4662(3) -0.09604(13) 0.0321(5) Uani 1 1 d . . . . .
C3 C 0.3127(3) 0.3700(3) -0.06723(15) 0.0313(5) Uani 1 1 d . . . . .
C5 C 0.3233(3) 0.3045(3) 0.02360(15) 0.0302(5) Uani 1 1 d . . . . .
N0AA N 0.1895(3) 0.5109(3) -0.17889(14) 0.0362(5) Uani 1 1 d . . . . .
O1 O -0.1189(3) 1.0101(3) 0.12643(15) 0.0522(6) Uani 1 1 d . . . . .
H1A H -0.0439 0.9364 0.1153 0.078 Uiso 1 1 d G . . . .
H1B H -0.1288 1.0856 0.0854 0.078 Uiso 1 1 d G . . . .
N1 N 0.1913(2) 0.3484(3) 0.06944(12) 0.0307(5) Uani 1 1 d . . . . .
N1AA N 0.3337(3) 0.4429(4) -0.20148(15) 0.0407(5) Uani 1 1 d . . . . .
C1 C 0.4143(3) 0.3553(4) -0.13511(17) 0.0390(6) Uani 1 1 d . . . . .
H1 H 0.5163 0.2974 -0.1352 0.047 Uiso 1 1 calc R . . . .
C0AA C 0.1939(3) 0.2985(4) 0.15414(16) 0.0391(6) Uani 1 1 d . . . . .
H0AB H 0.1043 0.3287 0.1865 0.047 Uiso 1 1 calc R . . . .
C1AA C 0.3241(4) 0.2043(4) 0.19495(18) 0.0465(7) Uani 1 1 d . . . . .
H1AA H 0.3236 0.1742 0.2541 0.056 Uiso 1 1 calc R . . . .
C2AA C 0.4567(3) 0.2079(4) 0.05944(18) 0.0431(7) Uani 1 1 d . . . . .
H2AA H 0.5453 0.1786 0.0261 0.052 Uiso 1 1 calc R . . . .
C3AA C 0.4551(4) 0.1555(4) 0.14650(19) 0.0494(7) Uani 1 1 d . . . . .
H3AA H 0.5419 0.0878 0.1721 0.059 Uiso 1 1 calc R . . . .
H0AA H 0.352(5) 0.449(5) -0.253(2) 0.057(10) Uiso 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 Cl2 2.4742(7) 3_565 ?
Co1 Cl2 2.4742(7) . ?
Co1 N2AA 2.130(2) 3_565 ?
Co1 N2AA 2.130(2) . ?
Co1 N1 2.139(2) . ?
Co1 N1 2.1387(19) 3_565 ?
N2AA C3 1.356(3) . ?
N2AA N0AA 1.317(3) . ?
C3 C5 1.467(3) . ?
C3 C1 1.366(3) . ?
C5 N1 1.352(3) . ?
C5 C2AA 1.379(3) . ?
N0AA N1AA 1.335(3) . ?
N1 C0AA 1.343(3) . ?
N1AA C1 1.338(4) . ?
C0AA C1AA 1.378(4) . ?
C1AA C3AA 1.378(4) . ?
C2AA C3AA 1.385(4) . ?

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
Cl2 Co1 Cl2 180.0 . 3_565 ?
N2AA Co1 Cl2 89.33(6) 3_565 3_565 ?
N2AA Co1 Cl2 89.33(6) . . ?
N2AA Co1 Cl2 90.67(6) . 3_565 ?
N2AA Co1 Cl2 90.67(6) 3_565 . ?
N2AA Co1 N2AA 180.0 . 3_565 ?
N2AA Co1 N1 102.57(7) 3_565 . ?
N2AA Co1 N1 102.57(7) . 3_565 ?
N2AA Co1 N1 77.43(7) 3_565 3_565 ?
N2AA Co1 N1 77.43(7) . . ?
N1 Co1 Cl2 92.39(6) 3_565 . ?
N1 Co1 Cl2 87.61(6) . . ?
N1 Co1 Cl2 87.61(6) 3_565 3_565 ?
N1 Co1 Cl2 92.39(6) . 3_565 ?
N1 Co1 N1 180.0 . 3_565 ?
C3 N2AA Co1 113.74(15) . . ?
N0AA N2AA Co1 136.49(16) . . ?
N0AA N2AA C3 109.74(19) . . ?
N2AA C3 C5 118.7(2) . . ?
N2AA C3 C1 107.9(2) . . ?
C1 C3 C5 133.5(2) . . ?
N1 C5 C3 114.1(2) . . ?
N1 C5 C2AA 122.9(2) . . ?
C2AA C5 C3 123.1(2) . . ?
N2AA N0AA N1AA 105.7(2) . . ?
C5 N1 Co1 116.08(15) . . ?
C0AA N1 Co1 126.05(17) . . ?
C0AA N1 C5 117.8(2) . . ?
N0AA N1AA C1 112.3(2) . . ?
N1AA C1 C3 104.4(2) . . ?
N1 C0AA C1AA 122.6(2) . . ?
C3AA C1AA C0AA 118.8(2) . . ?
C5 C2AA C3AA 118.2(3) . . ?
C1AA C3AA C2AA 119.6(3) . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2177960'
loop_
_audit_author_name
_audit_author_address
'Sihuai Chen'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_audit_creation_date             2017-09-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 Co N8 O2, 2(Cl)'
_chemical_formula_sum            'C14 H16 Cl2 Co N8 O2'
_chemical_formula_weight         458.18
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.0384(8)
_cell_length_b                   10.3897(8)
_cell_length_c                   12.6776(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.857(10)
_cell_angle_gamma                90
_cell_volume                     922.25(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8110
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.249
_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            ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             466
_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  0.0205
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3522
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.970
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_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                1596
_reflns_number_total             1805
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.064
_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)+(0.0288P)²+0.4056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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 0.0000 0.5000 0.0000 0.03057(13) Uani 1 2 d S T P . .
O1 O 0.1521(3) 0.44018(18) 0.14234(14) 0.0523(5) Uani 1 1 d . . . . .
H1A H 0.178(4) 0.487(3) 0.185(2) 0.055(9) Uiso 1 1 d . . . . .
H1B H 0.195(5) 0.372(3) 0.152(2) 0.074(10) Uiso 1 1 d . . . . .
N1 N -0.1283(2) 0.65129(15) 0.08207(12) 0.0314(4) Uani 1 1 d . . . . .
N2 N 0.1897(2) 0.65223(15) -0.01365(13) 0.0351(4) Uani 1 1 d . . . . .
N3 N 0.3425(3) 0.67009(16) -0.06356(14) 0.0400(4) Uani 1 1 d . . . . .
N4 N 0.3857(3) 0.79398(17) -0.05119(15) 0.0409(4) Uani 1 1 d . . . . .
H4 H 0.481(4) 0.825(2) -0.0807(19) 0.047(7) Uiso 1 1 d . . . . .
C2 C -0.3624(3) 0.7443(2) 0.18222(18) 0.0440(5) Uani 1 1 d . . . . .
H2 H -0.475(4) 0.730(3) 0.213(2) 0.064(8) Uiso 1 1 d . . . . .
C5 C -0.0346(3) 0.76445(17) 0.08625(14) 0.0316(4) Uani 1 1 d . . . . .
C1 C -0.2895(3) 0.6427(2) 0.12958(17) 0.0377(5) Uani 1 1 d . . . . .
H1 H -0.357(3) 0.562(2) 0.1221(16) 0.033(5) Uiso 1 1 d . . . . .
C4 C -0.0996(3) 0.87048(19) 0.13778(17) 0.0392(5) Uani 1 1 d . . . . .
H4A H -0.031(3) 0.947(2) 0.1385(18) 0.041(6) Uiso 1 1 d . . . . .
C6 C 0.1377(3) 0.76426(17) 0.03074(15) 0.0325(4) Uani 1 1 d . . . . .
C3 C -0.2663(4) 0.8596(2) 0.18576(18) 0.0448(5) Uani 1 1 d . . . . .
H3 H -0.315(3) 0.930(2) 0.2216(18) 0.046(6) Uiso 1 1 d . . . . .
C7 C 0.2652(3) 0.8556(2) 0.00656(17) 0.0390(5) Uani 1 1 d . . . . .
H7 H 0.274(3) 0.943(2) 0.0227(17) 0.038(6) Uiso 1 1 d . . . . .
Cl1 Cl 0.73264(8) 0.86095(5) -0.17118(4) 0.04105(15) 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 O1 2.0962(17) . ?
Co1 O1 2.0962(17) 3_565 ?
Co1 N1 2.1357(15) 3_565 ?
Co1 N1 2.1357(15) . ?
Co1 N2 2.0882(16) 3_565 ?
Co1 N2 2.0882(16) . ?
O1 H1A 0.74(3) . ?
O1 H1B 0.77(3) . ?
N1 C5 1.346(2) . ?
N1 C1 1.341(3) . ?
N2 N3 1.316(2) . ?
N2 C6 1.359(2) . ?
N3 N4 1.328(2) . ?
N4 H4 0.86(2) . ?
N4 C7 1.339(3) . ?
C2 H2 0.93(3) . ?
C2 C1 1.376(3) . ?
C2 C3 1.374(3) . ?
C5 C4 1.382(3) . ?
C5 C6 1.463(3) . ?
C1 H1 0.96(2) . ?
C4 H4A 0.93(2) . ?
C4 C3 1.380(3) . ?
C6 C7 1.362(3) . ?
C3 H3 0.94(2) . ?
C7 H7 0.94(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 . 3_565 ?
O1 Co1 N1 90.17(7) 3_565 3_565 ?
O1 Co1 N1 90.17(7) . . ?
O1 Co1 N1 89.83(7) 3_565 . ?
O1 Co1 N1 89.83(7) . 3_565 ?
N1 Co1 N1 180.0 3_565 . ?
N2 Co1 O1 88.78(7) 3_565 . ?
N2 Co1 O1 88.78(7) . 3_565 ?
N2 Co1 O1 91.22(7) . . ?
N2 Co1 O1 91.22(7) 3_565 3_565 ?
N2 Co1 N1 77.80(6) 3_565 3_565 ?
N2 Co1 N1 102.20(6) 3_565 . ?
N2 Co1 N1 102.20(6) . 3_565 ?
N2 Co1 N1 77.80(6) . . ?
N2 Co1 N2 180.0 3_565 . ?
Co1 O1 H1A 120(2) . . ?
Co1 O1 H1B 124(2) . . ?
H1A O1 H1B 115(3) . . ?
C5 N1 Co1 115.59(12) . . ?
C1 N1 Co1 126.08(13) . . ?
C1 N1 C5 118.32(16) . . ?
N3 N2 Co1 135.04(13) . . ?
N3 N2 C6 110.27(16) . . ?
C6 N2 Co1 114.38(13) . . ?
N2 N3 N4 105.57(16) . . ?
N3 N4 H4 119.4(17) . . ?
N3 N4 C7 112.18(17) . . ?
C7 N4 H4 128.4(16) . . ?
C1 C2 H2 117.4(17) . . ?
C3 C2 H2 124.1(17) . . ?
C3 C2 C1 118.6(2) . . ?
N1 C5 C4 122.01(19) . . ?
N1 C5 C6 114.00(16) . . ?
C4 C5 C6 123.99(18) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 H1 116.6(13) . . ?
C2 C1 H1 120.5(13) . . ?
C5 C4 H4A 119.4(14) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4A 122.0(14) . . ?
N2 C6 C5 118.15(17) . . ?
N2 C6 C7 106.96(18) . . ?
C7 C6 C5 134.82(18) . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 119.5(15) . . ?
C4 C3 H3 120.8(15) . . ?
N4 C7 C6 105.01(18) . . ?
N4 C7 H7 123.5(13) . . ?
C6 C7 H7 131.5(13) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
