# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_hmg-3-1-8
_database_code_depnum_ccdc_archive 'CCDC 2291138'
loop_
_audit_author_name
_audit_author_address
'Mao-gui Huang'
;Hubei university
China
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 N3 O2'
_chemical_formula_weight         330.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9810(5)
_cell_length_b                   10.9216(9)
_cell_length_c                   19.0174(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.715(7)
_cell_angle_gamma                90
_cell_volume                     1646.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11451
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.677
_diffrn_reflns_theta_max         76.625
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             3222
_reflns_number_gt                1894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3222
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_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
O001 O 0.7599(2) 0.72889(19) 0.57750(12) 0.0603(6) Uani 1 1 d . . . . .
O002 O 0.2517(2) 0.5812(2) 0.53723(13) 0.0697(6) Uani 1 1 d . . . . .
N003 N 0.5063(3) 0.5526(2) 0.60268(13) 0.0549(6) Uani 1 1 d . . . . .
N004 N 0.6549(3) 0.8525(2) 0.48020(14) 0.0572(7) Uani 1 1 d . . . . .
N005 N 0.7564(3) 0.4801(2) 0.69522(15) 0.0647(7) Uani 1 1 d . . . . .
C006 C 0.4752(3) 0.7084(3) 0.51406(16) 0.0505(7) Uani 1 1 d . . . . .
C007 C 0.3902(3) 0.7792(3) 0.45651(16) 0.0523(7) Uani 1 1 d . . . . .
C008 C 0.4010(3) 0.6098(3) 0.55070(16) 0.0515(7) Uani 1 1 d . . . . .
C009 C 0.6346(3) 0.7580(3) 0.52543(16) 0.0530(7) Uani 1 1 d . . . . .
C00A C 0.4691(3) 0.4579(3) 0.64799(16) 0.0543(7) Uani 1 1 d . . . . .
C00B C 0.5030(3) 0.8671(3) 0.43683(17) 0.0560(7) Uani 1 1 d . . . . .
C00C C 0.2273(3) 0.7761(3) 0.41893(18) 0.0608(8) Uani 1 1 d . . . . .
H00C H 0.148758 0.718048 0.429510 0.073 Uiso 1 1 calc R U . . .
C00D C 0.6084(4) 0.4209(3) 0.69794(17) 0.0582(7) Uani 1 1 d . . . . .
C00E C 0.3155(4) 0.4004(3) 0.64892(18) 0.0626(8) Uani 1 1 d . . . . .
H00E H 0.223621 0.424045 0.617176 0.075 Uiso 1 1 calc R U . . .
C00F C 0.4623(4) 0.9521(3) 0.3844(2) 0.0700(9) Uani 1 1 d . . . . .
H00F H 0.540274 1.010029 0.373153 0.084 Uiso 1 1 calc R U . . .
C00G C 0.5872(4) 0.3265(3) 0.74622(19) 0.0687(9) Uani 1 1 d . . . . .
C00H C 0.8008(4) 0.9311(3) 0.4800(2) 0.0733(10) Uani 1 1 d . . . . .
H00A H 0.870863 0.923679 0.524387 0.110 Uiso 1 1 calc R U . . .
H00B H 0.764540 1.014507 0.473228 0.110 Uiso 1 1 calc R U . . .
H00D H 0.863853 0.907264 0.442202 0.110 Uiso 1 1 calc R U . . .
C00I C 0.1872(4) 0.8608(3) 0.36634(19) 0.0721(10) Uani 1 1 d . . . . .
H00I H 0.079834 0.859586 0.341387 0.087 Uiso 1 1 calc R U . . .
C00J C 0.3017(4) 0.9481(3) 0.3493(2) 0.0746(10) Uani 1 1 d . . . . .
H00J H 0.269597 1.004614 0.313650 0.090 Uiso 1 1 calc R U . . .
C00K C 0.2980(4) 0.3073(3) 0.6973(2) 0.0746(10) Uani 1 1 d . . . . .
H00K H 0.193511 0.269519 0.697150 0.090 Uiso 1 1 calc R U . . .
C00L C 0.9015(4) 0.6605(4) 0.5558(2) 0.0780(11) Uani 1 1 d . . . . .
H00G H 0.860153 0.597305 0.523158 0.117 Uiso 1 1 calc R U . . .
H00H H 0.964498 0.624197 0.596583 0.117 Uiso 1 1 calc R U . . .
H00L H 0.973187 0.714833 0.533191 0.117 Uiso 1 1 calc R U . . .
C00M C 0.8860(4) 0.4458(4) 0.7409(2) 0.0761(10) Uani 1 1 d . . . . .
H00M H 0.988278 0.486074 0.739471 0.091 Uiso 1 1 calc R U . . .
C00N C 0.4280(5) 0.2696(3) 0.7446(2) 0.0805(11) Uani 1 1 d . . . . .
H00N H 0.412318 0.206383 0.775967 0.097 Uiso 1 1 calc R U . . .
C00O C 0.7307(5) 0.2947(4) 0.7934(2) 0.0886(12) Uani 1 1 d . . . . .
H00O H 0.723287 0.232929 0.826581 0.106 Uiso 1 1 calc R U . . .
C00P C 0.8789(5) 0.3537(4) 0.7905(2) 0.0919(12) Uani 1 1 d . . . . .
H00P H 0.973981 0.332865 0.821242 0.110 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
O001 C009 1.360(4) . ?
O001 C00L 1.454(4) . ?
O002 C008 1.229(3) . ?
N003 C008 1.371(4) . ?
N003 C00A 1.401(4) . ?
N004 C009 1.365(4) . ?
N004 C00B 1.393(4) . ?
N004 C00H 1.447(4) . ?
N005 C00M 1.325(4) . ?
N005 C00D 1.352(4) . ?
C006 C009 1.376(4) . ?
C006 C007 1.443(4) . ?
C006 C008 1.447(4) . ?
C007 C00B 1.397(4) . ?
C007 C00C 1.409(4) . ?
C00A C00E 1.379(4) . ?
C00A C00D 1.434(4) . ?
C00B C00F 1.373(5) . ?
C00C C00I 1.373(5) . ?
C00C H00C 0.9300 . ?
C00D C00G 1.404(5) . ?
C00E C00K 1.389(5) . ?
C00E H00E 0.9300 . ?
C00F C00J 1.376(5) . ?
C00F H00F 0.9300 . ?
C00G C00N 1.412(5) . ?
C00G C00O 1.413(5) . ?
C00H H00A 0.9600 . ?
C00H H00B 0.9600 . ?
C00H H00D 0.9600 . ?
C00I C00J 1.385(5) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K C00N 1.356(5) . ?
C00K H00K 0.9300 . ?
C00L H00G 0.9600 . ?
C00L H00H 0.9600 . ?
C00L H00L 0.9600 . ?
C00M C00P 1.386(6) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C00P 1.354(6) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?

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
C009 O001 C00L 116.3(3) . . ?
C008 N003 C00A 128.6(2) . . ?
C009 N004 C00B 107.5(2) . . ?
C009 N004 C00H 127.2(3) . . ?
C00B N004 C00H 125.1(3) . . ?
C00M N005 C00D 117.3(3) . . ?
C009 C006 C007 104.6(3) . . ?
C009 C006 C008 129.8(3) . . ?
C007 C006 C008 125.5(2) . . ?
C00B C007 C00C 117.8(3) . . ?
C00B C007 C006 108.1(2) . . ?
C00C C007 C006 134.1(3) . . ?
O002 C008 N003 122.1(3) . . ?
O002 C008 C006 122.0(3) . . ?
N003 C008 C006 115.8(2) . . ?
O001 C009 N004 120.3(2) . . ?
O001 C009 C006 127.6(3) . . ?
N004 C009 C006 112.0(3) . . ?
C00E C00A N003 126.6(3) . . ?
C00E C00A C00D 119.0(3) . . ?
N003 C00A C00D 114.3(2) . . ?
C00F C00B N004 128.5(3) . . ?
C00F C00B C007 123.6(3) . . ?
N004 C00B C007 107.8(3) . . ?
C00I C00C C007 118.4(3) . . ?
C00I C00C H00C 120.8 . . ?
C007 C00C H00C 120.8 . . ?
N005 C00D C00G 123.3(3) . . ?
N005 C00D C00A 116.9(3) . . ?
C00G C00D C00A 119.8(3) . . ?
C00A C00E C00K 120.0(3) . . ?
C00A C00E H00E 120.0 . . ?
C00K C00E H00E 120.0 . . ?
C00B C00F C00J 117.4(3) . . ?
C00B C00F H00F 121.3 . . ?
C00J C00F H00F 121.3 . . ?
C00D C00G C00N 119.1(3) . . ?
C00D C00G C00O 116.4(3) . . ?
C00N C00G C00O 124.5(3) . . ?
N004 C00H H00A 109.5 . . ?
N004 C00H H00B 109.5 . . ?
H00A C00H H00B 109.5 . . ?
N004 C00H H00D 109.5 . . ?
H00A C00H H00D 109.5 . . ?
H00B C00H H00D 109.5 . . ?
C00C C00I C00J 122.1(3) . . ?
C00C C00I H00I 119.0 . . ?
C00J C00I H00I 119.0 . . ?
C00F C00J C00I 120.7(3) . . ?
C00F C00J H00J 119.6 . . ?
C00I C00J H00J 119.6 . . ?
C00N C00K C00E 122.2(3) . . ?
C00N C00K H00K 118.9 . . ?
C00E C00K H00K 118.9 . . ?
O001 C00L H00G 109.5 . . ?
O001 C00L H00H 109.5 . . ?
H00G C00L H00H 109.5 . . ?
O001 C00L H00L 109.5 . . ?
H00G C00L H00L 109.5 . . ?
H00H C00L H00L 109.5 . . ?
N005 C00M C00P 124.1(4) . . ?
N005 C00M H00M 117.9 . . ?
C00P C00M H00M 117.9 . . ?
C00K C00N C00G 119.8(3) . . ?
C00K C00N H00N 120.1 . . ?
C00G C00N H00N 120.1 . . ?
C00P C00O C00G 120.3(4) . . ?
C00P C00O H00O 119.9 . . ?
C00G C00O H00O 119.9 . . ?
C00O C00P C00M 118.6(4) . . ?
C00O C00P H00P 120.7 . . ?
C00M C00P H00P 120.7 . . ?

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
C009 C006 C007 C00B -0.2(3) . . . . ?
C008 C006 C007 C00B 178.6(3) . . . . ?
C009 C006 C007 C00C 179.4(3) . . . . ?
C008 C006 C007 C00C -1.8(5) . . . . ?
C00A N003 C008 O002 -0.4(5) . . . . ?
C00A N003 C008 C006 177.9(3) . . . . ?
C009 C006 C008 O002 175.0(3) . . . . ?
C007 C006 C008 O002 -3.5(5) . . . . ?
C009 C006 C008 N003 -3.2(5) . . . . ?
C007 C006 C008 N003 178.3(3) . . . . ?
C00L O001 C009 N004 -77.5(4) . . . . ?
C00L O001 C009 C006 107.9(3) . . . . ?
C00B N004 C009 O001 -175.3(2) . . . . ?
C00H N004 C009 O001 0.0(5) . . . . ?
C00B N004 C009 C006 0.1(3) . . . . ?
C00H N004 C009 C006 175.4(3) . . . . ?
C007 C006 C009 O001 175.0(3) . . . . ?
C008 C006 C009 O001 -3.7(5) . . . . ?
C007 C006 C009 N004 0.0(3) . . . . ?
C008 C006 C009 N004 -178.7(3) . . . . ?
C008 N003 C00A C00E 0.8(5) . . . . ?
C008 N003 C00A C00D -178.5(3) . . . . ?
C009 N004 C00B C00F 178.5(3) . . . . ?
C00H N004 C00B C00F 3.1(5) . . . . ?
C009 N004 C00B C007 -0.2(3) . . . . ?
C00H N004 C00B C007 -175.6(3) . . . . ?
C00C C007 C00B C00F 1.8(5) . . . . ?
C006 C007 C00B C00F -178.6(3) . . . . ?
C00C C007 C00B N004 -179.4(3) . . . . ?
C006 C007 C00B N004 0.2(3) . . . . ?
C00B C007 C00C C00I -1.4(4) . . . . ?
C006 C007 C00C C00I 179.1(3) . . . . ?
C00M N005 C00D C00G 0.0(5) . . . . ?
C00M N005 C00D C00A -179.5(3) . . . . ?
C00E C00A C00D N005 -179.8(3) . . . . ?
N003 C00A C00D N005 -0.4(4) . . . . ?
C00E C00A C00D C00G 0.7(5) . . . . ?
N003 C00A C00D C00G -179.9(3) . . . . ?
N003 C00A C00E C00K 180.0(3) . . . . ?
C00D C00A C00E C00K -0.7(5) . . . . ?
N004 C00B C00F C00J -179.4(3) . . . . ?
C007 C00B C00F C00J -0.9(5) . . . . ?
N005 C00D C00G C00N -179.5(3) . . . . ?
C00A C00D C00G C00N 0.0(5) . . . . ?
N005 C00D C00G C00O 0.0(5) . . . . ?
C00A C00D C00G C00O 179.5(3) . . . . ?
C007 C00C C00I C00J 0.2(5) . . . . ?
C00B C00F C00J C00I -0.4(5) . . . . ?
C00C C00I C00J C00F 0.7(6) . . . . ?
C00A C00E C00K C00N 0.0(6) . . . . ?
C00D N005 C00M C00P 0.1(6) . . . . ?
C00E C00K C00N C00G 0.7(6) . . . . ?
C00D C00G C00N C00K -0.6(5) . . . . ?
C00O C00G C00N C00K 179.8(4) . . . . ?
C00D C00G C00O C00P -0.2(6) . . . . ?
C00N C00G C00O C00P 179.3(4) . . . . ?
C00G C00O C00P C00M 0.4(7) . . . . ?
N005 C00M C00P C00O -0.3(7) . . . . ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_huangmaogui
_database_code_depnum_ccdc_archive 'CCDC 2291139'
loop_
_audit_author_name
_audit_author_address
'Mao-gui Huang'
;Hubei university
China
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-11-12 downloaded from the CCDC.
;
_audit_creation_date             2023-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 Cl Co0.5 N O3'
_chemical_formula_sum            'C10 Cl Co0.50 N O3'
_chemical_formula_weight         247.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.3806(2)
_cell_length_b                   9.3454(3)
_cell_length_c                   9.8157(2)
_cell_angle_alpha                91.120(2)
_cell_angle_beta                 98.754(2)
_cell_angle_gamma                108.211(3)
_cell_volume                     548.10(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.274
_shelx_estimated_absorpt_T_min   0.274
_exptl_absorpt_coefficient_mu    8.730
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             243
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9647
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.690
_diffrn_reflns_theta_min         4.570
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2063
_reflns_number_total             2166
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.647
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.1024
_refine_ls_restrained_S_all      2.647
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3196
_refine_ls_wR_factor_ref         0.3245
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Co2 Co 0.500000 0.500000 0.000000 0.0423(5) Uiso 1 2 d S . P . .
Cl02 Cl 0.7070(4) 0.3354(3) 0.5706(2) 0.0729(7) Uiso 1 1 d . . . . .
O003 O 0.2576(7) 0.3892(5) 0.1012(5) 0.0507(11) Uiso 1 1 d . . . . .
O004 O 0.4720(8) 0.7131(6) 0.0691(5) 0.0583(12) Uiso 1 1 d . . . . .
O005 O 0.7289(8) 0.5089(6) 0.1772(5) 0.0552(11) Uiso 1 1 d . . . . .
N006 N 0.2758(9) 0.8562(7) 0.1364(6) 0.0511(13) Uiso 1 1 d . . . . .
C007 C 0.2686(10) 0.3385(7) 0.2220(6) 0.0469(13) Uiso 1 1 d . . . . .
C008 C 0.2927(10) 0.7291(7) 0.0859(6) 0.0450(13) Uiso 1 1 d . . . . .
C009 C 0.4754(10) 0.3647(7) 0.3177(6) 0.0451(13) Uiso 1 1 d . . . . .
C00A C 0.6881(11) 0.4527(8) 0.2859(7) 0.0506(14) Uiso 1 1 d . . . . .
C00B C 0.0692(12) 0.2532(9) 0.2651(8) 0.0564(16) Uiso 1 1 d . . . . .
C00C C 0.4639(12) 0.3064(8) 0.4488(7) 0.0541(15) Uiso 1 1 d . . . . .
C00D C 0.0656(14) 0.1957(10) 0.3955(9) 0.068(2) Uiso 1 1 d . . . . .
C00E C 0.2682(14) 0.2233(10) 0.4881(9) 0.0655(19) Uiso 1 1 d . . . . .
C00F C 0.4744(17) 0.9845(12) 0.1863(10) 0.076(2) Uiso 1 1 d . . . . .
C00G C 0.0591(15) 0.8661(10) 0.1600(9) 0.069(2) 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
Co2 O003 1.990(5) 2_665 ?
Co2 O003 1.990(5) . ?
Co2 O004 2.160(5) . ?
Co2 O004 2.160(5) 2_665 ?
Co2 O005 2.076(5) 2_665 ?
Co2 O005 2.076(5) . ?
Cl02 C00C 1.752(7) . ?
O003 C007 1.285(8) . ?
O004 C008 1.234(8) . ?
O005 C00A 1.226(9) . ?
N006 C008 1.320(9) . ?
N006 C00F 1.457(11) . ?
N006 C00G 1.467(10) . ?
C007 C009 1.447(9) . ?
C007 C00B 1.406(10) . ?
C009 C00A 1.434(9) . ?
C009 C00C 1.410(10) . ?
C00B C00D 1.399(11) . ?
C00C C00E 1.366(12) . ?
C00D C00E 1.410(12) . ?

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
O003 Co2 O003 180.0 2_665 . ?
O003 Co2 O004 89.38(19) 2_665 . ?
O003 Co2 O004 90.62(19) . . ?
O003 Co2 O004 90.62(19) 2_665 2_665 ?
O003 Co2 O004 89.38(19) . 2_665 ?
O003 Co2 O005 88.36(19) 2_665 2_665 ?
O003 Co2 O005 91.64(19) 2_665 . ?
O003 Co2 O005 88.36(19) . . ?
O003 Co2 O005 91.64(19) . 2_665 ?
O004 Co2 O004 180.0 2_665 . ?
O005 Co2 O004 89.89(19) . . ?
O005 Co2 O004 90.11(19) . 2_665 ?
O005 Co2 O004 90.11(19) 2_665 . ?
O005 Co2 O004 89.89(19) 2_665 2_665 ?
O005 Co2 O005 180.0(3) 2_665 . ?
C007 O003 Co2 130.3(4) . . ?
C008 O004 Co2 122.9(4) . . ?
C00A O005 Co2 126.8(5) . . ?
C008 N006 C00F 121.0(6) . . ?
C008 N006 C00G 120.8(6) . . ?
C00F N006 C00G 117.7(6) . . ?
O003 C007 C009 123.8(6) . . ?
O003 C007 C00B 118.6(6) . . ?
C00B C007 C009 117.5(6) . . ?
O004 C008 N006 123.4(6) . . ?
C00A C009 C007 122.4(6) . . ?
C00C C009 C007 118.2(6) . . ?
C00C C009 C00A 119.4(6) . . ?
O005 C00A C009 127.9(6) . . ?
C00D C00B C007 122.4(7) . . ?
C009 C00C Cl02 120.8(5) . . ?
C00E C00C Cl02 116.1(6) . . ?
C00E C00C C009 123.2(7) . . ?
C00B C00D C00E 119.4(8) . . ?
C00C C00E C00D 119.2(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
Co2 O003 C007 C009 5.1(10) . . . . ?
Co2 O003 C007 C00B -175.3(5) . . . . ?
Co2 O004 C008 N006 175.5(5) . . . . ?
Co2 O005 C00A C009 1.3(11) . . . . ?
Cl02 C00C C00E C00D 179.8(6) . . . . ?
O003 C007 C009 C00A 0.9(11) . . . . ?
O003 C007 C009 C00C 178.2(6) . . . . ?
O003 C007 C00B C00D -179.1(7) . . . . ?
C007 C009 C00A O005 -4.3(12) . . . . ?
C007 C009 C00C Cl02 -179.3(5) . . . . ?
C007 C009 C00C C00E 1.7(11) . . . . ?
C007 C00B C00D C00E 0.0(13) . . . . ?
C009 C007 C00B C00D 0.5(11) . . . . ?
C009 C00C C00E C00D -1.2(13) . . . . ?
C00A C009 C00C Cl02 -1.9(10) . . . . ?
C00A C009 C00C C00E 179.1(7) . . . . ?
C00B C007 C009 C00A -178.7(6) . . . . ?
C00B C007 C009 C00C -1.4(10) . . . . ?
C00B C00D C00E C00C 0.3(13) . . . . ?
C00C C009 C00A O005 178.4(7) . . . . ?
C00F N006 C008 O004 -4.9(10) . . . . ?
C00G N006 C008 O004 -177.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
