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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_n191209b
_audit_block_doi                 10.5517/ccdc.csd.cc28llyf
_database_code_depnum_ccdc_archive 'CCDC 2103255'
loop_
_audit_author_name
_audit_author_address
'Li Tian '
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-08-15 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H7 Co0.50 N3 O4'
_chemical_formula_weight         214.61

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.385(3)
_cell_length_b                   7.980(3)
_cell_length_c                   8.186(3)
_cell_angle_alpha                65.269(8)
_cell_angle_beta                 89.120(9)
_cell_angle_gamma                70.156(9)
_cell_volume                     407.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    488
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      24.78

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             219
_exptl_transmission_factor_min   0.792
_exptl_transmission_factor_max   0.825
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.112
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2648
_diffrn_reflns_av_unetI/netI     0.1470
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         26.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1674
_reflns_number_gt                1296
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1322P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1674
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.2435
_refine_ls_wR_factor_gt          0.2255
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Co1 Co 1.0000 0.5000 0.5000 0.0192(4) Uani 1 2 d S . P . .
O1 O 0.8240(6) 0.4258(7) 0.3714(6) 0.0263(10) Uani 1 1 d . . . . .
O2 O 1.0106(6) 0.2697(8) 0.2251(7) 0.0441(14) Uani 1 1 d . . . . .
O3 O 1.2385(6) 0.3989(7) 0.3715(6) 0.0338(11) Uani 1 1 d . . . . .
H3A H 1.3532 0.3409 0.4300 0.051 Uiso 1 1 d R U . . .
H3B H 1.2111 0.3155 0.3476 0.051 Uiso 1 1 d R U . . .
O4 O 0.6082(8) 0.1963(9) 0.5803(8) 0.0530(15) Uani 1 1 d . . . . .
H4A H 0.6636 0.1060 0.6859 0.079 Uiso 1 1 d R U . . .
H4B H 0.6697 0.2752 0.5465 0.079 Uiso 1 1 d R U . . .
N1 N 0.9030(7) -0.2108(7) 0.2754(7) 0.0262(11) Uani 1 1 d . . . . .
N2 N 0.7440(6) 0.1042(7) 0.1131(7) 0.0229(11) Uani 1 1 d . . . . .
N3 N 0.7716(7) 0.0215(8) -0.0075(7) 0.0247(11) Uani 1 1 d . . . . .
C1 C 0.8534(8) 0.3629(9) 0.2496(8) 0.0240(13) Uani 1 1 d . . . . .
C2 C 0.5393(8) 0.6141(9) 0.0715(9) 0.0240(13) Uani 1 1 d . . . . .
H2 H 0.5629 0.6930 0.1196 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6697(7) 0.4221(9) 0.1271(8) 0.0197(12) Uani 1 1 d . . . . .
C4 C 0.6266(7) 0.3078(8) 0.0547(8) 0.0211(12) Uani 1 1 d . . . . .
C5 C 0.8216(8) -0.0375(9) 0.2803(8) 0.0267(13) Uani 1 1 d . . . . .
H5 H 0.8192 -0.0180 0.3847 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8683(8) -0.1634(8) 0.0966(8) 0.0233(13) Uani 1 1 d . . . . .
H6 H 0.9112 -0.2577 0.0519 0.028 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 O1 2.058(4) 2_766 ?
Co1 O1 2.058(4) . ?
Co1 O3 2.133(4) 2_766 ?
Co1 O3 2.133(4) . ?
Co1 N1 2.142(5) 2_756 ?
Co1 N1 2.142(5) 1_565 ?
O1 C1 1.277(7) . ?
O2 C1 1.214(7) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8501 . ?
O4 H4A 0.8504 . ?
O4 H4B 0.8502 . ?
N1 C5 1.325(7) . ?
N1 C6 1.354(8) . ?
N1 Co1 2.142(5) 1_545 ?
N2 C5 1.330(8) . ?
N2 N3 1.378(6) . ?
N2 C4 1.424(7) . ?
N3 C6 1.291(8) . ?
C1 C3 1.510(7) . ?
C2 C3 1.382(8) . ?
C2 C4 1.392(8) 2_665 ?
C2 H2 0.9300 . ?
C3 C4 1.393(7) . ?
C4 C2 1.392(8) 2_665 ?
C5 H5 0.9300 . ?
C6 H6 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
O1 Co1 O1 180.0 2_766 . ?
O1 Co1 O3 91.22(16) 2_766 2_766 ?
O1 Co1 O3 88.78(16) . 2_766 ?
O1 Co1 O3 88.78(16) 2_766 . ?
O1 Co1 O3 91.22(16) . . ?
O3 Co1 O3 180.0 2_766 . ?
O1 Co1 N1 88.54(19) 2_766 2_756 ?
O1 Co1 N1 91.46(19) . 2_756 ?
O3 Co1 N1 90.58(19) 2_766 2_756 ?
O3 Co1 N1 89.42(19) . 2_756 ?
O1 Co1 N1 91.46(19) 2_766 1_565 ?
O1 Co1 N1 88.54(19) . 1_565 ?
O3 Co1 N1 89.42(19) 2_766 1_565 ?
O3 Co1 N1 90.58(19) . 1_565 ?
N1 Co1 N1 180.0 2_756 1_565 ?
C1 O1 Co1 131.1(4) . . ?
Co1 O3 H3A 119.6 . . ?
Co1 O3 H3B 102.8 . . ?
H3A O3 H3B 107.4 . . ?
H4A O4 H4B 107.4 . . ?
C5 N1 C6 103.1(5) . . ?
C5 N1 Co1 127.6(4) . 1_545 ?
C6 N1 Co1 127.7(4) . 1_545 ?
C5 N2 N3 109.4(5) . . ?
C5 N2 C4 129.6(5) . . ?
N3 N2 C4 120.6(5) . . ?
C6 N3 N2 102.4(5) . . ?
O2 C1 O1 125.8(5) . . ?
O2 C1 C3 120.8(5) . . ?
O1 C1 C3 113.4(5) . . ?
C3 C2 C4 121.5(5) . 2_665 ?
C3 C2 H2 119.2 . . ?
C4 C2 H2 119.2 2_665 . ?
C2 C3 C4 117.3(5) . . ?
C2 C3 C1 116.1(5) . . ?
C4 C3 C1 126.4(5) . . ?
C2 C4 C3 121.1(5) 2_665 . ?
C2 C4 N2 117.2(5) 2_665 . ?
C3 C4 N2 121.6(5) . . ?
N1 C5 N2 109.7(5) . . ?
N1 C5 H5 125.2 . . ?
N2 C5 H5 125.2 . . ?
N3 C6 N1 115.4(5) . . ?
N3 C6 H6 122.3 . . ?
N1 C6 H6 122.3 . . ?

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
C5 N2 N3 C6 -1.5(6) . . . . ?
C4 N2 N3 C6 -174.5(5) . . . . ?
Co1 O1 C1 O2 27.1(10) . . . . ?
Co1 O1 C1 C3 -150.8(4) . . . . ?
C4 C2 C3 C4 -1.3(10) 2_665 . . . ?
C4 C2 C3 C1 174.0(5) 2_665 . . . ?
O2 C1 C3 C2 -136.2(7) . . . . ?
O1 C1 C3 C2 41.8(8) . . . . ?
O2 C1 C3 C4 38.6(10) . . . . ?
O1 C1 C3 C4 -143.4(6) . . . . ?
C2 C3 C4 C2 1.3(10) . . . 2_665 ?
C1 C3 C4 C2 -173.4(5) . . . 2_665 ?
C2 C3 C4 N2 -175.4(5) . . . . ?
C1 C3 C4 N2 9.9(9) . . . . ?
C5 N2 C4 C2 -133.9(6) . . . 2_665 ?
N3 N2 C4 C2 37.5(7) . . . 2_665 ?
C5 N2 C4 C3 42.9(9) . . . . ?
N3 N2 C4 C3 -145.7(5) . . . . ?
C6 N1 C5 N2 -0.3(6) . . . . ?
Co1 N1 C5 N2 -166.6(4) 1_545 . . . ?
N3 N2 C5 N1 1.2(6) . . . . ?
C4 N2 C5 N1 173.3(5) . . . . ?
N2 N3 C6 N1 1.5(6) . . . . ?
C5 N1 C6 N3 -0.8(6) . . . . ?
Co1 N1 C6 N3 165.5(4) 1_545 . . . ?

_refine_diff_density_max         0.924
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.218

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_n210607a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc28lmfy
_database_code_depnum_ccdc_archive 'CCDC 2103270'
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Co N12 O8'
_chemical_formula_sum            'C24 H14 Co N12 O8'
_chemical_formula_weight         657.40
_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      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                   7.1998(11)
_cell_length_b                   10.3460(16)
_cell_length_c                   12.6281(19)
_cell_angle_alpha                73.713(3)
_cell_angle_beta                 84.815(3)
_cell_angle_gamma                79.798(3)
_cell_volume                     887.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2623
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1423 before and 0.0359 after correction. The Ratio of minimum to maximum transmission is 0.8257. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0487
_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       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5828
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_min         1.682
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                3175
_reflns_number_total             3655
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.125
_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)+(0.0429P)²+0.3957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0992
_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) groups
2. Restrained distances
 O3-C6 = O3A-C6
 1.2 with sigma of 0.01
 O4A-C6 = O4-C6
 1.26 with sigma of 0.005
3. Restrained planarity
 C5, C6, O3, O4
 with sigma of 0.001
 C5, C6, O3A, O4A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O3A) = Uanis(O3)
Uanis(O4A) = Uanis(O4)
5. Others
 Sof(O3A)=Sof(O4A)=Sof(H4A)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(H4)=FVAR(1)
6.a Riding coordinates:
 O4(H4), O4A(H4A)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C11(H11)
;
_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 0.500000 1.000000 0.000000 0.01335(12) Uani 1 2 d S T P . .
O1 O 0.6977(2) 0.82405(13) -0.00244(11) 0.0202(3) Uani 1 1 d . . . . .
O2 O 0.5967(2) 0.74735(17) -0.13006(14) 0.0386(5) Uani 1 1 d . . . . .
O3 O 0.3655(14) 0.5546(8) 0.2248(7) 0.0714(13) Uani 0.277(6) 1 d D U . A 1
O4 O 0.5347(13) 0.3408(6) 0.2785(8) 0.0550(12) Uani 0.277(6) 1 d D U . A 1
H4 H 0.514850 0.333158 0.217837 0.083 Uiso 0.277(6) 1 d R . . A 1
N1 N 0.4585(3) 0.89941(17) 0.17206(13) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.4414(3) 0.73624(17) 0.32263(13) 0.0234(4) Uani 1 1 d . . . . .
N3 N 0.3007(3) 0.8378(2) 0.33520(16) 0.0385(6) Uani 1 1 d . . . . .
N4 N 1.1140(2) 0.75546(16) -0.04160(14) 0.0189(4) Uani 1 1 d . . . . .
N5 N 1.0682(3) 0.85945(19) -0.13346(16) 0.0300(4) Uani 1 1 d . . . . .
N6 N 1.2679(2) 0.91456(16) -0.03243(14) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.5346(3) 0.7757(2) 0.22611(16) 0.0234(5) Uani 1 1 d . . . . .
H1 H 0.638257 0.723418 0.200571 0.028 Uiso 1 1 calc R . . . .
C2 C 0.3171(4) 0.9329(2) 0.24240(19) 0.0342(6) Uani 1 1 d . . . . .
H2 H 0.237816 1.016605 0.226319 0.041 Uiso 1 1 calc R . . . .
C3 C 0.4895(4) 0.6276(2) 0.51373(17) 0.0294(5) Uani 1 1 d . . . . .
H3 H 0.481342 0.714820 0.522339 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4732(3) 0.6124(2) 0.40998(16) 0.0252(5) Uani 1 1 d . . . . .
C5 C 0.4819(3) 0.4847(2) 0.39381(17) 0.0269(5) Uani 1 1 d . . . . .
C6 C 0.4580(2) 0.4563(2) 0.28585(18) 0.0379(6) Uani 1 1 d D . . . .
C7 C 1.2313(3) 0.7908(2) 0.01617(17) 0.0214(4) Uani 1 1 d . . . . .
H7 H 1.281314 0.735660 0.082212 0.026 Uiso 1 1 calc R . . . .
C8 C 1.1646(3) 0.9512(2) -0.12327(19) 0.0301(5) Uani 1 1 d . . . . .
H8 H 1.162111 1.035519 -0.174946 0.036 Uiso 1 1 calc R . . . .
C9 C 1.0509(3) 0.62701(19) -0.02034(16) 0.0180(4) Uani 1 1 d . . . . .
C10 C 0.8637(3) 0.61868(19) -0.03165(16) 0.0170(4) Uani 1 1 d . . . . .
C11 C 0.8154(3) 0.4892(2) -0.01065(17) 0.0197(4) Uani 1 1 d . . . . .
H11 H 0.691005 0.480430 -0.017536 0.024 Uiso 1 1 calc R . . . .
C12 C 0.7075(3) 0.74080(19) -0.05829(16) 0.0178(4) Uani 1 1 d . . . . .
O3A O 0.4627(7) 0.5372(3) 0.1959(2) 0.0714(13) Uani 0.723(6) 1 d D U . A 2
O4A O 0.4307(7) 0.3339(3) 0.2954(3) 0.0550(12) Uani 0.723(6) 1 d D U . A 2
H4A H 0.412643 0.324759 0.235184 0.083 Uiso 0.723(6) 1 d R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.1088(13) 2_675 ?
Co1 O1 2.1088(13) . ?
Co1 N1 2.1489(16) . ?
Co1 N1 2.1489(16) 2_675 ?
Co1 N6 2.1431(18) 2_775 ?
Co1 N6 2.1431(18) 1_455 ?
O1 C12 1.247(2) . ?
O2 C12 1.241(3) . ?
O3 C6 1.218(8) . ?
O4 H4 0.8200 . ?
O4 C6 1.249(5) . ?
N1 C1 1.317(2) . ?
N1 C2 1.353(3) . ?
N2 N3 1.357(3) . ?
N2 C1 1.331(3) . ?
N2 C4 1.435(2) . ?
N3 C2 1.313(3) . ?
N4 N5 1.362(2) . ?
N4 C7 1.323(3) . ?
N4 C9 1.427(3) . ?
N5 C8 1.310(3) . ?
N6 C7 1.317(3) . ?
N6 C8 1.350(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C3 C5 1.398(3) 2_666 ?
C4 C5 1.382(3) . ?
C5 C6 1.503(3) . ?
C6 O3A 1.209(4) . ?
C6 O4A 1.287(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.388(3) . ?
C9 C11 1.385(3) 2_765 ?
C10 C11 1.391(3) . ?
C10 C12 1.517(3) . ?
C11 H11 0.9300 . ?
O4A H4A 0.8163 . ?

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 2_675 . ?
O1 Co1 N1 95.27(6) . 2_675 ?
O1 Co1 N1 84.73(6) 2_675 2_675 ?
O1 Co1 N1 84.73(6) . . ?
O1 Co1 N1 95.27(6) 2_675 . ?
O1 Co1 N6 93.46(6) 2_675 2_775 ?
O1 Co1 N6 86.54(6) 2_675 1_455 ?
O1 Co1 N6 93.46(6) . 1_455 ?
O1 Co1 N6 86.54(6) . 2_775 ?
N1 Co1 N1 180.00(10) 2_675 . ?
N6 Co1 N1 88.16(7) 2_775 2_675 ?
N6 Co1 N1 91.84(7) 2_775 . ?
N6 Co1 N1 91.84(7) 1_455 2_675 ?
N6 Co1 N1 88.16(7) 1_455 . ?
N6 Co1 N6 180.0 2_775 1_455 ?
C12 O1 Co1 131.05(14) . . ?
C6 O4 H4 108.9 . . ?
C1 N1 Co1 127.65(14) . . ?
C1 N1 C2 103.03(17) . . ?
C2 N1 Co1 127.53(14) . . ?
N3 N2 C4 119.52(17) . . ?
C1 N2 N3 109.81(16) . . ?
C1 N2 C4 130.62(18) . . ?
C2 N3 N2 102.33(17) . . ?
N5 N4 C9 122.59(18) . . ?
C7 N4 N5 109.50(17) . . ?
C7 N4 C9 127.77(17) . . ?
C8 N5 N4 102.06(18) . . ?
C7 N6 Co1 125.82(15) . 1_655 ?
C7 N6 C8 102.33(18) . . ?
C8 N6 Co1 129.06(14) . 1_655 ?
N1 C1 N2 110.11(19) . . ?
N1 C1 H1 124.9 . . ?
N2 C1 H1 124.9 . . ?
N1 C2 H2 122.7 . . ?
N3 C2 N1 114.70(19) . . ?
N3 C2 H2 122.7 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C5 121.7(2) . 2_666 ?
C5 C3 H3 119.1 2_666 . ?
C3 C4 N2 115.98(19) . . ?
C3 C4 C5 121.00(19) . . ?
C5 C4 N2 123.00(19) . . ?
C3 C5 C6 117.1(2) 2_666 . ?
C4 C5 C3 117.3(2) . 2_666 ?
C4 C5 C6 125.62(18) . . ?
O3 C6 O4 134.8(7) . . ?
O3 C6 C5 110.4(4) . . ?
O4 C6 C5 114.8(5) . . ?
O3A C6 C5 125.5(2) . . ?
O3A C6 O4A 120.4(3) . . ?
O4A C6 C5 114.0(2) . . ?
N4 C7 H7 124.6 . . ?
N6 C7 N4 110.86(18) . . ?
N6 C7 H7 124.6 . . ?
N5 C8 N6 115.26(18) . . ?
N5 C8 H8 122.4 . . ?
N6 C8 H8 122.4 . . ?
C10 C9 N4 121.43(17) . . ?
C11 C9 N4 117.25(19) 2_765 . ?
C11 C9 C10 121.31(19) 2_765 . ?
C9 C10 C11 117.47(18) . . ?
C9 C10 C12 124.19(18) . . ?
C11 C10 C12 118.22(18) . . ?
C9 C11 C10 121.2(2) 2_765 . ?
C9 C11 H11 119.4 2_765 . ?
C10 C11 H11 119.4 . . ?
O1 C12 C10 116.44(18) . . ?
O2 C12 O1 125.47(18) . . ?
O2 C12 C10 118.03(18) . . ?
C6 O4A H4A 110.3 . . ?

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 C12 O2 1.6(3) . . . . ?
Co1 O1 C12 C10 -175.55(12) . . . . ?
Co1 N1 C1 N2 -164.41(15) . . . . ?
Co1 N1 C2 N3 165.06(19) . . . . ?
Co1 N6 C7 N4 -162.43(13) 1_655 . . . ?
Co1 N6 C8 N5 161.71(16) 1_655 . . . ?
N2 N3 C2 N1 -0.3(3) . . . . ?
N2 C4 C5 C3 -179.0(2) . . . 2_666 ?
N2 C4 C5 C6 -0.7(4) . . . . ?
N3 N2 C1 N1 -1.4(3) . . . . ?
N3 N2 C4 C3 -50.8(3) . . . . ?
N3 N2 C4 C5 127.4(3) . . . . ?
N4 N5 C8 N6 -0.1(3) . . . . ?
N4 C9 C10 C11 179.14(18) . . . . ?
N4 C9 C10 C12 -4.8(3) . . . . ?
N5 N4 C7 N6 -0.1(2) . . . . ?
N5 N4 C9 C10 -47.0(3) . . . . ?
N5 N4 C9 C11 132.2(2) . . . 2_765 ?
C1 N1 C2 N3 -0.5(3) . . . . ?
C1 N2 N3 C2 1.0(3) . . . . ?
C1 N2 C4 C3 126.2(3) . . . . ?
C1 N2 C4 C5 -55.6(4) . . . . ?
C2 N1 C1 N2 1.1(3) . . . . ?
C3 C4 C5 C3 -0.9(4) . . . 2_666 ?
C3 C4 C5 C6 177.3(2) . . . . ?
C3 C5 C6 O3 153.7(5) 2_666 . . . ?
C3 C5 C6 O4 -26.2(5) 2_666 . . . ?
C3 C5 C6 O3A -167.3(3) 2_666 . . . ?
C3 C5 C6 O4A 12.6(3) 2_666 . . . ?
C4 N2 N3 C2 178.6(2) . . . . ?
C4 N2 C1 N1 -178.6(2) . . . . ?
C4 C5 C6 O3 -24.5(5) . . . . ?
C4 C5 C6 O4 155.6(5) . . . . ?
C4 C5 C6 O3A 14.5(3) . . . . ?
C4 C5 C6 O4A -165.6(3) . . . . ?
C5 C3 C4 N2 179.1(2) 2_666 . . . ?
C5 C3 C4 C5 0.9(4) 2_666 . . . ?
C7 N4 N5 C8 0.1(2) . . . . ?
C7 N4 C9 C10 138.0(2) . . . . ?
C7 N4 C9 C11 -42.9(3) . . . 2_765 ?
C7 N6 C8 N5 0.1(3) . . . . ?
C8 N6 C7 N4 0.0(2) . . . . ?
C9 N4 N5 C8 -175.73(18) . . . . ?
C9 N4 C7 N6 175.51(17) . . . . ?
C9 C10 C11 C9 0.0(3) . . . 2_765 ?
C9 C10 C12 O1 -48.2(3) . . . . ?
C9 C10 C12 O2 134.4(2) . . . . ?
C11 C9 C10 C11 0.0(3) 2_765 . . . ?
C11 C9 C10 C12 176.05(19) 2_765 . . . ?
C11 C10 C12 O1 127.8(2) . . . . ?
C11 C10 C12 O2 -49.6(3) . . . . ?
C12 C10 C11 C9 -176.29(18) . . . 2_765 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
3 1 0 8.580
1 2 0 4.667
0 -3 1 6.893
1 2 1 4.518
-2 1 2 7.118
1 3 4 7.921

_platon_squeeze_details          
;
TITL N210607A         P -1         R = 0.10
CELL    7.1998   10.3460   12.6281     73.71     84.82     79.80
SPGR P-1
# Solvent Accessible Volume =       321
# Electrons Found in S.A.V. =        91
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.875 0.909 0.423 !       5.49 eA-3
C102 0.786 0.905 0.487 !       3.07 eA-3
C103 0.834 0.816 0.371 !       2.84 eA-3
C104 0.067 0.147 0.443 !       1.82 eA-3
Q105 0.018 0.625 0.288 !       1.59 eA-3
C106 0.966 0.534 0.301 !       1.55 eA-3
C107 0.658 1.005 0.433 !       1.31 eA-3
Q108 0.487 0.307 0.298 !       1.11 eA-3
C109 0.899 0.065 0.423 !       1.08 eA-3
C110 0.987 0.314 0.331 !       0.99 eA-3
C111 1.000 0.404 0.408 !       0.94 eA-3
Q112 0.291 0.558 0.223 !       0.94 eA-3
Q113 0.539 0.537 0.180 !       0.93 eA-3
C114 1.009 0.528 0.466 !       0.85 eA-3
Q115 0.496 0.938 0.013 !       0.63 eA-3
Q116 0.327 0.383 0.277 !       0.63 eA-3
Q117 0.411 0.339 0.209 !       0.61 eA-3
C118 1.000 1.000 0.500 !       0.56 eA-3
Q119 0.533 1.001 0.044 !       0.54 eA-3
Q120 0.440 0.503 0.275 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 -0.026 0.500 321 91 ' '

_platon_squeeze_void_probe_radius 1.20

_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_a210714c_sq
_audit_block_doi                 10.5517/ccdc.csd.cc28lmdx
_database_code_depnum_ccdc_archive 'CCDC 2103269'
_audit_update_record             
;
2021-08-16 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 Co3 N18 O14'
_chemical_formula_sum            'C36 H22 Co3 N18 O14'
_chemical_formula_weight         1107.50
_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      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                   10.3709(7)
_cell_length_b                   10.4034(8)
_cell_length_c                   13.8572(9)
_cell_angle_alpha                71.806(6)
_cell_angle_beta                 86.047(6)
_cell_angle_gamma                88.735(6)
_cell_volume                     1416.97(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4130
_cell_measurement_theta_min      2.4270
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             557
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10585
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_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    -41.00 -15.00   1.00   44.58    --  -10.61  77.00  90.00   26
  2  ω     -7.00  28.00   1.00   44.58    --  -10.61 -99.00-120.00   35
  3  ω     -9.00  51.00   1.00   44.58    --   11.47 -99.00  30.00   60
  4  ω     -2.00  86.00   1.00   44.58    --   11.47  38.00 -90.00   88
  5  ω    -68.00  39.00   1.00   44.58    --   11.47 -19.00  90.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0010484000
_diffrn_orient_matrix_UB_12      -0.0636640000
_diffrn_orient_matrix_UB_13      0.0385914000
_diffrn_orient_matrix_UB_21      0.0680284000
_diffrn_orient_matrix_UB_22      -0.0050789000
_diffrn_orient_matrix_UB_23      -0.0075433000
_diffrn_orient_matrix_UB_31      0.0084268000
_diffrn_orient_matrix_UB_32      0.0327360000
_diffrn_orient_matrix_UB_33      0.0370043000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3605
_reflns_number_total             4995
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.003
_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)+(0.0886P)²+0.9055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1571
_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. Restrained distances
 N8-N7 = N8A-N7A
 1.36 with sigma of 0.01
 N8A-C14A = N8-C14
 1.32 with sigma of 0.01
 N9-C14 = N9A-C14A
 1.34 with sigma of 0.01
 N9-C13 = N9A-C13A
 1.33 with sigma of 0.01
 N7-C13 = N7A-C13A
 1.3 with sigma of 0.01
 N7-C15 = N7A-C15
 1.44 with sigma of 0.01
 C9-C10
 2.12 with sigma of 0.005
 C14-C13
 2.12 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(N7) = Uanis(N7A)
Uanis(N8A) = Uanis(N8)
Uanis(C14A) = Uanis(C14)
Uanis(N9) = Uanis(N9A)
Uanis(C13) = Uanis(C13A)
4. Others
 Sof(N7A)=Sof(N8A)=Sof(C14A)=Sof(H14A)=Sof(N9A)=Sof(C13A)=Sof(H13A)=1-FVAR(1)
 Sof(N7)=Sof(N8)=Sof(N9)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
5.a Riding coordinates:
 O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C16(H16), C14A(H14A), C13A(H13A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.57727(6) 0.93033(6) 0.28578(5) 0.0286(2) Uani 1 1 d . . . . .
Co2 Co 0.000000 1.000000 0.500000 0.0151(2) Uani 1 2 d S T P . .
O1 O 0.5300(4) 0.7353(4) 0.3053(3) 0.0542(11) Uani 1 1 d . . . . .
O2 O 0.4216(4) 0.8134(4) 0.4153(3) 0.0463(9) Uani 1 1 d . . . . .
O3 O 0.2850(3) 0.0895(3) 0.6059(2) 0.0354(8) Uani 1 1 d . . . . .
O4 O 0.1401(3) 0.1520(3) 0.4907(2) 0.0291(7) Uani 1 1 d . . . . .
O5 O 0.7177(4) 0.9423(5) 0.1778(3) 0.0697(14) Uani 1 1 d . . . . .
O6 O 0.7749(5) 1.1525(6) 0.1479(4) 0.0852(16) Uani 1 1 d . . . . .
O7 O 0.4489(4) 0.9705(5) 0.1547(3) 0.0733(14) Uani 1 1 d . . . . .
H7A H 0.454424 0.904430 0.129185 0.110 Uiso 1 1 d R . . . .
H7B H 0.372724 0.987770 0.176795 0.110 Uiso 1 1 d R . . . .
N1 N 0.2286(3) 0.6470(4) 0.5386(3) 0.0230(8) Uani 1 1 d . . . . .
N2 N 0.2653(4) 0.6660(4) 0.6252(3) 0.0336(10) Uani 1 1 d . . . . .
N3 N 0.1302(3) 0.8319(4) 0.5427(3) 0.0220(8) Uani 1 1 d . . . . .
N4 N 0.4230(3) 0.2681(4) 0.3538(3) 0.0259(8) Uani 1 1 d . . . . .
N5 N 0.4351(5) 0.3226(5) 0.2504(3) 0.0541(13) Uani 1 1 d . . . . .
N6 N 0.5066(4) 0.1097(4) 0.3021(3) 0.0305(9) Uani 1 1 d . . . . .
N7 N 1.050(5) 1.032(10) 0.187(2) 0.0299(13) Uani 0.21(2) 1 d D . . A 1
N8 N 1.171(4) 1.063(5) 0.206(2) 0.073(4) Uani 0.21(2) 1 d D . . A 1
N9 N 1.042(4) 1.008(6) 0.346(2) 0.018(2) Uani 0.21(2) 1 d D . . A 1
C1 C 0.2033(4) 0.7795(5) 0.6233(3) 0.0325(11) Uani 1 1 d . . . . .
H1 H 0.209495 0.820325 0.673715 0.039 Uiso 1 1 calc R . . . .
C2 C 0.1510(4) 0.7453(5) 0.4907(3) 0.0275(10) Uani 1 1 d . . . . .
H2 H 0.115919 0.752474 0.429263 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2869(4) 0.5465(4) 0.4976(3) 0.0229(10) Uani 1 1 d . . . . .
C4 C 0.3818(4) 0.5838(4) 0.4195(3) 0.0240(10) Uani 1 1 d . . . . .
C5 C 0.4267(4) 0.4870(4) 0.3759(3) 0.0258(10) Uani 1 1 d . . . . .
H5 H 0.489835 0.509831 0.322395 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3788(4) 0.3577(4) 0.4111(3) 0.0206(9) Uani 1 1 d . . . . .
C7 C 0.2880(4) 0.3169(4) 0.4936(3) 0.0189(9) Uani 1 1 d . . . . .
C8 C 0.2424(4) 0.4151(4) 0.5360(3) 0.0213(9) Uani 1 1 d . . . . .
H8 H 0.181101 0.392015 0.590780 0.026 Uiso 1 1 calc R . . . .
C9 C 0.4847(6) 0.2211(6) 0.2229(3) 0.0525(16) Uani 1 1 d D . . . .
H9 H 0.502968 0.225401 0.155293 0.063 Uiso 1 1 calc R . . . .
C10 C 0.4657(4) 0.1475(5) 0.3831(3) 0.0263(10) Uani 1 1 d D . . . .
H10 H 0.468174 0.093589 0.450641 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4443(5) 0.7229(5) 0.3777(4) 0.0359(12) Uani 1 1 d . . . . .
C12 C 0.2340(4) 0.1739(4) 0.5341(3) 0.0196(9) Uani 1 1 d . . . . .
C13 C 0.974(3) 1.002(6) 0.270(3) 0.0227(19) Uani 0.21(2) 1 d D . . A 1
H13 H 0.886401 0.980721 0.274947 0.027 Uiso 0.21(2) 1 calc R . . A 1
C14 C 1.163(3) 1.035(6) 0.305(2) 0.059(4) Uani 0.21(2) 1 d D . . A 1
H14 H 1.233767 1.034783 0.343458 0.071 Uiso 0.21(2) 1 calc R . . A 1
C15 C 1.0255(4) 1.0212(5) 0.0886(3) 0.0279(11) Uani 1 1 d D . . . .
C16 C 1.1259(4) 1.0055(6) 0.0234(3) 0.0371(13) Uani 1 1 d . . . . .
H16 H 1.210690 1.010127 0.039907 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8984(4) 1.0172(5) 0.0670(3) 0.0306(11) Uani 1 1 d . . . . .
C18 C 0.7853(5) 1.0416(7) 0.1356(4) 0.0421(14) Uani 1 1 d . . . . .
N7A N 1.0561(15) 1.040(2) 0.1832(7) 0.0299(13) Uani 0.79(2) 1 d D . . A 2
N8A N 1.1499(11) 1.1301(16) 0.1843(6) 0.073(4) Uani 0.79(2) 1 d D . . A 2
C14A C 1.1447(9) 1.1163(16) 0.2825(6) 0.059(4) Uani 0.79(2) 1 d D . . A 2
H14A H 1.201516 1.162048 0.309319 0.071 Uiso 0.79(2) 1 calc R . . A 2
N9A N 1.0540(10) 1.0335(14) 0.3415(6) 0.018(2) Uani 0.79(2) 1 d D . . A 2
C13A C 1.0025(10) 0.9869(12) 0.2758(7) 0.0227(19) Uani 0.79(2) 1 d D . . A 2
H13A H 0.935940 0.923689 0.292403 0.027 Uiso 0.79(2) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.028(4) . ?
Co1 O2 2.373(4) . ?
Co1 O3 2.104(3) 2_666 ?
Co1 O5 1.992(4) . ?
Co1 O7 2.254(4) . ?
Co1 N6 2.061(4) 1_565 ?
Co2 O4 2.139(3) 2_566 ?
Co2 O4 2.139(3) 1_565 ?
Co2 N3 2.142(3) 2_576 ?
Co2 N3 2.142(3) . ?
Co2 N9 2.13(3) 2_676 ?
Co2 N9 2.13(3) 1_455 ?
Co2 N9A 2.150(7) 1_455 ?
Co2 N9A 2.150(7) 2_676 ?
O1 C11 1.271(6) . ?
O2 C11 1.222(6) . ?
O3 C12 1.244(5) . ?
O4 C12 1.241(5) . ?
O5 C18 1.224(7) . ?
O6 C18 1.220(7) . ?
N1 N2 1.356(5) . ?
N1 C2 1.322(5) . ?
N1 C3 1.441(5) . ?
N2 C1 1.326(6) . ?
N3 C1 1.356(5) . ?
N3 C2 1.324(5) . ?
N4 N5 1.365(5) . ?
N4 C6 1.449(5) . ?
N4 C10 1.272(6) . ?
N5 C9 1.314(7) . ?
N6 C9 1.352(6) . ?
N6 C10 1.342(5) . ?
N7 N8 1.363(10) . ?
N7 C13 1.305(10) . ?
N7 C15 1.441(10) . ?
N8 C14 1.321(10) . ?
N9 C13 1.324(10) . ?
N9 C14 1.337(10) . ?
C3 C4 1.378(6) . ?
C3 C8 1.381(6) . ?
C4 C5 1.385(6) . ?
C4 C11 1.522(7) . ?
C5 C6 1.372(6) . ?
C6 C7 1.393(6) . ?
C7 C8 1.387(5) . ?
C7 C12 1.521(6) . ?
C15 C16 1.373(6) . ?
C15 C17 1.376(6) . ?
C15 N7A 1.443(6) . ?
C16 C17 1.384(6) 2_775 ?
C17 C18 1.525(6) . ?
N7A N8A 1.368(9) . ?
N7A C13A 1.317(7) . ?
N8A C14A 1.319(7) . ?
C14A N9A 1.337(7) . ?
N9A C13A 1.304(7) . ?

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 58.71(13) . . ?
O1 Co1 O3 102.60(15) . 2_666 ?
O1 Co1 O7 82.56(17) . . ?
O1 Co1 N6 143.47(16) . 1_565 ?
O3 Co1 O2 90.78(13) 2_666 . ?
O3 Co1 O7 172.28(16) 2_666 . ?
O5 Co1 O1 95.71(19) . . ?
O5 Co1 O2 153.98(18) . . ?
O5 Co1 O3 90.50(16) . 2_666 ?
O5 Co1 O7 83.21(18) . . ?
O5 Co1 N6 117.24(19) . 1_565 ?
O7 Co1 O2 96.84(16) . . ?
N6 Co1 O2 88.64(14) 1_565 . ?
N6 Co1 O3 92.97(14) 1_565 2_666 ?
N6 Co1 O7 85.98(16) 1_565 . ?
O4 Co2 O4 180.0 1_565 2_566 ?
O4 Co2 N3 95.99(13) 2_566 2_576 ?
O4 Co2 N3 84.01(13) 1_565 2_576 ?
O4 Co2 N3 95.99(13) 1_565 . ?
O4 Co2 N3 84.01(13) 2_566 . ?
O4 Co2 N9A 94.4(3) 2_566 1_455 ?
O4 Co2 N9A 85.6(3) 2_566 2_676 ?
O4 Co2 N9A 94.4(3) 1_565 2_676 ?
O4 Co2 N9A 85.6(3) 1_565 1_455 ?
N3 Co2 N3 180.0 . 2_576 ?
N3 Co2 N9A 89.0(4) 2_576 1_455 ?
N3 Co2 N9A 91.0(4) . 1_455 ?
N3 Co2 N9A 91.0(4) 2_576 2_676 ?
N3 Co2 N9A 89.0(4) . 2_676 ?
N9 Co2 O4 92.7(11) 2_676 2_566 ?
N9 Co2 O4 87.3(11) 2_676 1_565 ?
N9 Co2 O4 92.7(11) 1_455 1_565 ?
N9 Co2 O4 87.3(11) 1_455 2_566 ?
N9 Co2 N3 87.9(18) 1_455 . ?
N9 Co2 N3 87.9(18) 2_676 2_576 ?
N9 Co2 N3 92.1(18) 2_676 . ?
N9 Co2 N3 92.1(18) 1_455 2_576 ?
N9 Co2 N9 180.0 2_676 1_455 ?
N9 Co2 N9A 7.5(16) 2_676 2_676 ?
N9 Co2 N9A 172.5(16) 1_455 2_676 ?
N9 Co2 N9A 7.5(16) 1_455 1_455 ?
N9 Co2 N9A 172.5(16) 2_676 1_455 ?
C11 O1 Co1 97.0(3) . . ?
C11 O2 Co1 82.4(3) . . ?
C12 O3 Co1 142.5(3) . 2_666 ?
C12 O4 Co2 141.6(3) . 1_545 ?
C18 O5 Co1 125.7(4) . . ?
N2 N1 C3 122.7(3) . . ?
C2 N1 N2 110.8(3) . . ?
C2 N1 C3 125.6(3) . . ?
C1 N2 N1 101.3(3) . . ?
C1 N3 Co2 133.9(3) . . ?
C2 N3 Co2 123.7(3) . . ?
C2 N3 C1 102.2(4) . . ?
N5 N4 C6 116.9(4) . . ?
C10 N4 N5 111.7(3) . . ?
C10 N4 C6 131.0(4) . . ?
C9 N5 N4 101.8(4) . . ?
C9 N6 Co1 123.7(3) . 1_545 ?
C10 N6 Co1 133.2(3) . 1_545 ?
C10 N6 C9 103.0(4) . . ?
N8 N7 C15 120(3) . . ?
C13 N7 N8 111(2) . . ?
C13 N7 C15 129(4) . . ?
C14 N8 N7 103(2) . . ?
C13 N9 Co2 136(2) . 1_655 ?
C13 N9 C14 105.6(9) . . ?
C14 N9 Co2 119(2) . 1_655 ?
N2 C1 N3 115.3(4) . . ?
N1 C2 N3 110.4(4) . . ?
C4 C3 N1 119.8(4) . . ?
C4 C3 C8 121.6(4) . . ?
C8 C3 N1 118.6(4) . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C11 125.5(4) . . ?
C5 C4 C11 116.5(4) . . ?
C6 C5 C4 120.5(4) . . ?
C5 C6 N4 116.0(4) . . ?
C5 C6 C7 122.0(4) . . ?
C7 C6 N4 122.0(4) . . ?
C6 C7 C12 122.9(3) . . ?
C8 C7 C6 117.0(4) . . ?
C8 C7 C12 120.0(4) . . ?
C3 C8 C7 120.8(4) . . ?
N5 C9 N6 113.7(4) . . ?
N4 C10 N6 109.8(4) . . ?
O1 C11 C4 115.0(4) . . ?
O2 C11 O1 121.8(5) . . ?
O2 C11 C4 123.0(4) . . ?
O3 C12 C7 119.4(3) . . ?
O4 C12 O3 125.3(4) . . ?
O4 C12 C7 115.3(4) . . ?
N7 C13 N9 108.3(18) . . ?
N8 C14 N9 112.1(18) . . ?
C16 C15 N7 121(3) . . ?
C16 C15 C17 122.1(3) . . ?
C16 C15 N7A 118.1(8) . . ?
C17 C15 N7 117(2) . . ?
C17 C15 N7A 119.8(7) . . ?
C15 C16 C17 120.3(4) . 2_775 ?
C15 C17 C16 117.6(4) . 2_775 ?
C15 C17 C18 123.1(4) . . ?
C16 C17 C18 119.3(4) 2_775 . ?
O5 C18 C17 114.9(5) . . ?
O6 C18 O5 126.5(5) . . ?
O6 C18 C17 118.5(6) . . ?
N8A N7A C15 120.4(8) . . ?
C13A N7A C15 129.9(10) . . ?
C13A N7A N8A 109.6(6) . . ?
C14A N8A N7A 100.2(5) . . ?
N8A C14A N9A 116.8(5) . . ?
C13A N9A C14A 101.5(5) . . ?
N9A C13A N7A 111.8(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
Co1 O1 C11 O2 -4.1(6) . . . . ?
Co1 O1 C11 C4 -178.8(3) . . . . ?
Co1 O2 C11 O1 3.5(5) . . . . ?
Co1 O2 C11 C4 177.8(4) . . . . ?
Co1 O3 C12 O4 -171.5(3) 2_666 . . . ?
Co1 O3 C12 C7 8.6(7) 2_666 . . . ?
Co1 O5 C18 O6 -4.1(9) . . . . ?
Co1 O5 C18 C17 171.4(3) . . . . ?
Co1 N6 C9 N5 177.6(4) 1_545 . . . ?
Co1 N6 C10 N4 -176.0(3) 1_545 . . . ?
Co2 O4 C12 O3 6.4(7) 1_545 . . . ?
Co2 O4 C12 C7 -173.7(3) 1_545 . . . ?
Co2 N3 C1 N2 175.2(3) . . . . ?
Co2 N3 C2 N1 -175.6(3) . . . . ?
Co2 N9 C13 N7 171(6) 1_655 . . . ?
Co2 N9 C14 N8 -168(4) 1_655 . . . ?
Co2 N9A C13A N7A 174.3(14) 1_655 . . . ?
N1 N2 C1 N3 0.5(5) . . . . ?
N1 C3 C4 C5 -174.1(4) . . . . ?
N1 C3 C4 C11 7.2(6) . . . . ?
N1 C3 C8 C7 174.8(3) . . . . ?
N2 N1 C2 N3 -1.1(5) . . . . ?
N2 N1 C3 C4 -98.8(5) . . . . ?
N2 N1 C3 C8 83.4(5) . . . . ?
N4 N5 C9 N6 -1.5(7) . . . . ?
N4 C6 C7 C8 -173.3(3) . . . . ?
N4 C6 C7 C12 3.7(6) . . . . ?
N5 N4 C6 C5 -39.3(5) . . . . ?
N5 N4 C6 C7 137.4(4) . . . . ?
N5 N4 C10 N6 -1.6(5) . . . . ?
N7 N8 C14 N9 -9(7) . . . . ?
N7 C15 C16 C17 174(4) . . . 2_775 ?
N7 C15 C17 C16 -174(4) . . . 2_775 ?
N7 C15 C17 C18 8(4) . . . . ?
N8 N7 C13 N9 -2(9) . . . . ?
N8 N7 C15 C16 18(10) . . . . ?
N8 N7 C15 C17 -167(6) . . . . ?
C1 N3 C2 N1 1.3(5) . . . . ?
C2 N1 N2 C1 0.3(5) . . . . ?
C2 N1 C3 C4 69.4(6) . . . . ?
C2 N1 C3 C8 -108.4(5) . . . . ?
C2 N3 C1 N2 -1.1(6) . . . . ?
C3 N1 N2 C1 170.0(4) . . . . ?
C3 N1 C2 N3 -170.4(4) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C11 O1 180.0(4) . . . . ?
C3 C4 C11 O2 5.3(7) . . . . ?
C4 C3 C8 C7 -2.9(6) . . . . ?
C4 C5 C6 N4 174.2(4) . . . . ?
C4 C5 C6 C7 -2.6(6) . . . . ?
C5 C4 C11 O1 1.3(6) . . . . ?
C5 C4 C11 O2 -173.4(4) . . . . ?
C5 C6 C7 C8 3.3(6) . . . . ?
C5 C6 C7 C12 -179.8(4) . . . . ?
C6 N4 N5 C9 175.6(4) . . . . ?
C6 N4 C10 N6 -174.2(4) . . . . ?
C6 C7 C8 C3 -0.5(6) . . . . ?
C6 C7 C12 O3 94.3(5) . . . . ?
C6 C7 C12 O4 -85.6(5) . . . . ?
C8 C3 C4 C5 3.6(6) . . . . ?
C8 C3 C4 C11 -175.0(4) . . . . ?
C8 C7 C12 O3 -88.8(5) . . . . ?
C8 C7 C12 O4 91.3(4) . . . . ?
C9 N6 C10 N4 0.7(5) . . . . ?
C10 N4 N5 C9 1.9(6) . . . . ?
C10 N4 C6 C5 132.9(5) . . . . ?
C10 N4 C6 C7 -50.3(6) . . . . ?
C10 N6 C9 N5 0.6(6) . . . . ?
C11 C4 C5 C6 177.9(4) . . . . ?
C12 C7 C8 C3 -177.6(4) . . . . ?
C13 N7 N8 C14 7(8) . . . . ?
C13 N7 C15 C16 -154(7) . . . . ?
C13 N7 C15 C17 21(11) . . . . ?
C13 N9 C14 N8 8(6) . . . . ?
C14 N9 C13 N7 -3(8) . . . . ?
C15 N7 N8 C14 -167(7) . . . . ?
C15 N7 C13 N9 170(8) . . . . ?
C15 C17 C18 O5 -112.4(6) . . . . ?
C15 C17 C18 O6 63.6(8) . . . . ?
C15 N7A N8A C14A 179.4(18) . . . . ?
C15 N7A C13A N9A -177(2) . . . . ?
C16 C15 C17 C16 0.9(9) . . . 2_775 ?
C16 C15 C17 C18 -176.8(6) . . . . ?
C16 C15 N7A N8A 46(2) . . . . ?
C16 C15 N7A C13A -137(2) . . . . ?
C16 C17 C18 O5 70.0(7) 2_775 . . . ?
C16 C17 C18 O6 -114.1(6) 2_775 . . . ?
C17 C15 C16 C17 -1.0(9) . . . 2_775 ?
C17 C15 N7A N8A -134.6(15) . . . . ?
C17 C15 N7A C13A 42(3) . . . . ?
N7A C15 C16 C17 178.0(11) . . . 2_775 ?
N7A C15 C17 C16 -178.0(12) . . . 2_775 ?
N7A C15 C17 C18 4.3(13) . . . . ?
N7A N8A C14A N9A -3.4(15) . . . . ?
N8A N7A C13A N9A 0(2) . . . . ?
N8A C14A N9A Co2 -172.7(10) . . . 1_655 ?
N8A C14A N9A C13A 3.1(14) . . . . ?
C14A N9A C13A N7A -1.5(17) . . . . ?
C13A N7A N8A C14A 2.2(18) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 1.550

_platon_squeeze_details          
;
TITL A210714C         P -1         R = 0.14
CELL   10.3709   10.4034   13.8572     71.81     86.05     88.74
SPGR P-1
# Solvent Accessible Volume =       552
# Electrons Found in S.A.V. =       252
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.057 0.662 0.202 !       9.29 eA-3
C102 0.030 0.689 0.294 !       5.73 eA-3
C103 0.574 0.656 0.089 !       4.04 eA-3
C104 0.551 0.801 0.024 !       3.38 eA-3
C105 0.105 0.590 0.263 !       3.29 eA-3
C106 0.080 0.462 0.258 !       2.71 eA-3
C107 0.720 0.661 0.137 !       2.19 eA-3
C108 0.223 0.660 0.174 !       2.19 eA-3
C109 0.907 0.402 0.037 !       1.97 eA-3
C110 0.694 0.687 0.037 !       1.86 eA-3
C111 0.853 0.417 0.033 !       1.83 eA-3
C112 0.273 0.408 0.008 !       1.63 eA-3
C113 0.662 0.585 0.027 !       1.40 eA-3
C114 0.394 0.629 0.113 !       1.36 eA-3
C115 0.249 0.781 0.198 !       1.22 eA-3
C116 0.439 0.587 0.059 !       1.16 eA-3
C117 0.504 0.532 0.039 !       1.14 eA-3
C118 0.317 0.659 0.125 !       1.09 eA-3
C119 0.113 0.631 0.131 !       1.08 eA-3
Q120 0.997 0.060 0.477 !       1.08 eA-3
Q121 0.156 0.370 0.096 !       1.07 eA-3
C122 0.966 0.340 0.133 !       1.06 eA-3
Q123 0.272 0.558 0.205 !       0.97 eA-3
Q124 0.453 0.718 0.405 !       0.95 eA-3
Q125 0.293 0.350 0.476 !       0.95 eA-3
Q126 0.029 0.969 0.484 !       0.95 eA-3
C127 0.090 0.424 0.061 !       0.93 eA-3
Q128 0.430 0.439 0.391 !       0.93 eA-3
C129 0.328 0.561 0.114 !       0.92 eA-3
C130 0.844 0.692 0.149 !       0.91 eA-3
C131 1.000 0.500 0.000 !       0.90 eA-3
Q132 0.414 0.529 0.406 !       0.88 eA-3
Q133 0.819 0.185 0.419 !       0.87 eA-3
Q134 0.400 0.399 0.043 !       0.86 eA-3
Q135 0.484 0.496 0.329 !       0.86 eA-3
Q136 0.118 0.756 0.419 !       0.85 eA-3
C137 0.749 0.500 0.122 !       0.83 eA-3
C138 0.883 0.594 0.149 !       0.82 eA-3
Q139 0.836 0.588 0.428 !       0.82 eA-3
Q140 0.694 0.342 0.027 !       0.81 eA-3
Q141 0.501 0.217 0.163 !       0.79 eA-3
C142 0.927 0.551 0.008 !       0.79 eA-3
Q143 1.003 0.434 0.353 !       0.78 eA-3
Q144 0.453 0.221 0.354 !       0.78 eA-3
Q145 0.770 0.565 0.486 !       0.78 eA-3
Q146 0.341 0.441 0.092 !       0.78 eA-3
Q147 0.759 0.374 0.419 !       0.77 eA-3
Q148 0.595 0.338 0.021 !       0.76 eA-3
Q149 0.504 0.308 0.038 !       0.75 eA-3
C150 0.896 0.475 0.154 !       0.74 eA-3
C151 0.667 0.435 0.039 !       0.74 eA-3
C152 0.638 0.401 0.030 !       0.73 eA-3
C153 0.891 0.588 0.251 !       0.73 eA-3
Q154 0.091 0.729 0.040 !       0.73 eA-3
Q155 0.440 0.283 0.333 !       0.72 eA-3
Q156 0.663 0.405 0.111 !       0.72 eA-3
C157 0.072 0.662 0.063 !       0.71 eA-3
Q158 0.750 0.598 0.419 !       0.70 eA-3
Q159 0.993 0.032 0.095 !       0.68 eA-3
C160 0.835 0.563 0.081 !       0.68 eA-3
C161 0.116 0.466 0.093 !       0.68 eA-3
Q162 0.123 0.163 0.280 !       0.68 eA-3
C163 0.061 0.537 0.105 !       0.67 eA-3
C164 1.008 0.494 0.057 !       0.67 eA-3
Q165 0.102 0.031 0.328 !       0.67 eA-3
Q166 0.225 0.046 0.021 !       0.67 eA-3
Q167 0.105 0.716 0.458 !       0.67 eA-3
Q168 0.785 0.311 0.112 !       0.67 eA-3
Q169 0.930 0.529 0.328 !       0.67 eA-3
Q170 0.465 0.560 0.148 !       0.67 eA-3
Q171 0.435 0.125 0.376 !       0.66 eA-3
Q172 0.877 1.000 0.021 !       0.64 eA-3
Q173 0.767 0.507 0.268 !       0.64 eA-3
Q174 0.222 0.315 0.140 !       0.64 eA-3
Q175 0.157 0.154 0.167 !       0.64 eA-3
Q176 0.471 0.502 0.122 !       0.64 eA-3
Q177 0.866 0.253 0.328 !       0.63 eA-3
Q178 0.909 0.310 0.493 !       0.62 eA-3
Q179 0.443 0.226 0.223 !       0.62 eA-3
Q180 0.604 0.474 0.099 !       0.62 eA-3
C181 0.894 0.666 0.060 !       0.60 eA-3
Q182 0.690 0.877 0.407 !       0.60 eA-3
Q183 0.997 0.041 0.312 !       0.60 eA-3
Q184 0.217 0.651 0.025 !       0.60 eA-3
Q185 0.794 0.278 0.065 !       0.60 eA-3
Q186 0.431 0.714 0.348 !       0.59 eA-3
Q187 0.437 0.089 0.461 !       0.58 eA-3
Q188 0.525 0.224 0.068 !       0.58 eA-3
Q189 0.567 0.437 0.133 !       0.57 eA-3
Q190 0.718 0.344 0.472 !       0.57 eA-3
Q191 0.819 0.884 0.481 !       0.57 eA-3
Q192 0.741 0.286 0.381 !       0.57 eA-3
Q193 0.160 0.182 0.469 !       0.57 eA-3
Q194 0.149 0.463 0.360 !       0.57 eA-3
Q195 0.709 0.161 0.098 !       0.57 eA-3
Q196 0.682 0.281 0.123 !       0.57 eA-3
Q197 0.119 0.152 0.200 !       0.55 eA-3
Q198 0.748 0.439 0.340 !       0.55 eA-3
Q199 0.977 0.468 0.402 !       0.55 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.043 0.500 1.000 552 252 ' '

_platon_squeeze_void_probe_radius 1.20

_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 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.546
