# 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 2180178'
loop_
_audit_author_name
_audit_author_address
'Jiong-Peng Zhao'
;Tianjin University Of Technology
China
;
_audit_update_record             
;
2022-06-19 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H24 Co6 N24 O18, 1(O)'
_chemical_formula_sum            'C36 H26 Co6 N24 O19'
_chemical_formula_weight         1452.39
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.260(3)
_cell_length_b                   20.260(3)
_cell_length_c                   10.904(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3876.3(14)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5503
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      5.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10959
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         3.483
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                1193
_reflns_number_total             1514
_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       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+16.1232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 N3, N2, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.53422(5) 0.24364(5) 0.24001(8) 0.0342(4) Uani 1 1 d . . . . .
O1 O 0.4659(3) 0.1259(3) 0.2470(4) 0.0451(13) Uani 1 1 d . . . . .
O3 O 0.3860(3) -0.1865(3) 0.3850(4) 0.0472(13) Uani 1 1 d . . . . .
O2 O 0.5224(3) 0.0954(2) 0.3952(4) 0.0410(12) Uani 1 1 d . . . . .
N4 N 0.3777(3) -0.1334(3) 0.3280(5) 0.0414(14) Uani 1 1 d . . . . .
N1 N 0.5947(3) 0.3668(3) 0.2304(5) 0.0347(13) Uani 1 1 d . U . . .
C1 C 0.4730(4) 0.0796(4) 0.3128(6) 0.0368(16) Uani 1 1 d . . . . .
C6 C 0.4260(4) -0.0585(4) 0.3505(6) 0.0355(16) Uani 1 1 d . . . . .
H6 H 0.464994 -0.044090 0.407459 0.043 Uiso 1 1 calc R U . . .
N2 N 0.5539(4) 0.3825(4) 0.1612(7) 0.0588(17) Uani 1 1 d . U . . .
C2 C 0.4178(4) -0.0035(4) 0.2897(6) 0.0384(16) Uani 1 1 d . . . . .
N3 N 0.5162(5) 0.3966(5) 0.0965(8) 0.091(3) Uani 1 1 d . U . . .
C3 C 0.3580(6) -0.0250(5) 0.2081(9) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.352014 0.011508 0.165695 0.103 Uiso 1 1 calc R U . . .
C5 C 0.3188(6) -0.1552(5) 0.2502(8) 0.080(3) Uani 1 1 d . . . . .
H5 H 0.285293 -0.206701 0.236190 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3081(7) -0.1006(5) 0.1910(12) 0.133(6) Uani 1 1 d . . . . .
H4 H 0.266505 -0.115799 0.139214 0.159 Uiso 1 1 calc R U . . .
O1W O 0.333333 0.666667 0.166667 0.265(18) Uani 1 6 d S TU P . .


_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 2.077(5) . ?
Co1 O3 2.070(5) 8_544 ?
Co1 O2 2.126(4) 17 ?
Co1 N1 2.164(5) . ?
Co1 N1 2.193(6) 18_545 ?
Co1 N1 2.185(5) 2_655 ?
O1 C1 1.245(8) . ?
O3 N4 1.323(7) . ?
O2 C1 1.261(8) . ?
N4 C6 1.355(8) . ?
N4 C5 1.347(10) . ?
N1 N2 1.271(9) . ?
C1 C2 1.505(9) . ?
C6 H6 0.9300 . ?
C6 C2 1.377(9) . ?
N2 N3 1.174(9) . ?
C2 C3 1.386(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(12) . ?
C5 H5 0.9300 . ?
C5 C4 1.388(13) . ?
C4 H4 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 O2 82.55(19) . 17 ?
O1 Co1 N1 96.9(2) . 18_545 ?
O1 Co1 N1 174.05(19) . . ?
O1 Co1 N1 88.1(2) . 2_655 ?
O3 Co1 O1 89.30(19) 8_544 . ?
O3 Co1 O2 92.35(18) 8_544 17 ?
O3 Co1 N1 89.3(2) 8_544 . ?
O3 Co1 N1 173.4(2) 8_544 18_545 ?
O3 Co1 N1 93.8(2) 8_544 2_655 ?
O2 Co1 N1 168.75(19) 17 2_655 ?
O2 Co1 N1 91.7(2) 17 . ?
O2 Co1 N1 90.70(19) 17 18_545 ?
N1 Co1 N1 84.7(2) . 18_545 ?
N1 Co1 N1 97.8(3) . 2_655 ?
N1 Co1 N1 84.2(2) 2_655 18_545 ?
C1 O1 Co1 128.6(4) . . ?
N4 O3 Co1 122.5(4) . 6 ?
C1 O2 Co1 128.0(4) . 18_545 ?
O3 N4 C6 120.8(6) . . ?
O3 N4 C5 118.8(6) . . ?
C5 N4 C6 120.4(6) . . ?
Co1 N1 Co1 91.7(2) . 17 ?
Co1 N1 Co1 91.1(2) 3_665 17 ?
Co1 N1 Co1 141.7(3) . 3_665 ?
N2 N1 Co1 104.7(4) . . ?
N2 N1 Co1 113.8(5) . 17 ?
N2 N1 Co1 109.0(4) . 3_665 ?
O1 C1 O2 126.6(6) . . ?
O1 C1 C2 116.3(6) . . ?
O2 C1 C2 117.1(6) . . ?
N4 C6 H6 119.7 . . ?
N4 C6 C2 120.6(6) . . ?
C2 C6 H6 119.7 . . ?
N3 N2 N1 179.5(9) . . ?
C6 C2 C1 120.1(6) . . ?
C6 C2 C3 119.6(6) . . ?
C3 C2 C1 120.3(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
N4 C5 H5 120.1 . . ?
N4 C5 C4 119.9(8) . . ?
C4 C5 H5 120.1 . . ?
C3 C4 C5 120.6(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?

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
Co1 O1 C1 O2 3.8(10) . . . . ?
Co1 O1 C1 C2 -175.1(4) . . . . ?
Co1 O3 N4 C6 62.8(7) 6 . . . ?
Co1 O3 N4 C5 -115.0(7) 6 . . . ?
Co1 O2 C1 O1 -14.5(10) 18_545 . . . ?
Co1 O2 C1 C2 164.4(4) 18_545 . . . ?
O1 C1 C2 C6 174.1(6) . . . . ?
O1 C1 C2 C3 -6.5(11) . . . . ?
O3 N4 C6 C2 179.1(6) . . . . ?
O3 N4 C5 C4 178.9(10) . . . . ?
O2 C1 C2 C6 -4.9(9) . . . . ?
O2 C1 C2 C3 174.5(8) . . . . ?
N4 C6 C2 C1 -178.3(6) . . . . ?
N4 C6 C2 C3 2.3(11) . . . . ?
N4 C5 C4 C3 2(2) . . . . ?
C1 C2 C3 C4 -178.7(10) . . . . ?
C6 N4 C5 C4 1.1(15) . . . . ?
C6 C2 C3 C4 0.7(16) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C5 N4 C6 C2 -3.2(11) . . . . ?

############## end
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check   
RESPONSE: The hydrogen of the water was not added.
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2180179'
loop_
_audit_author_name
_audit_author_address
'Jiong-Peng Zhao'
;Tianjin University Of Technology
China
;
_audit_update_record             
;
2022-06-19 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Co4 N19 O12, H3 O, 4(O)'
_chemical_formula_sum            'C24 H27 Co4 N19 O17'
_chemical_formula_weight         1089.37
_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 0.0030 0.0020 '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 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'

_cell_length_a                   13.702(3)
_cell_length_b                   13.702(3)
_cell_length_c                   11.139(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2091.3(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      5.0
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    1.650
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2468
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16424
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.706
_diffrn_reflns_theta_max         24.706
_diffrn_reflns_theta_min         2.973
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                1047
_reflns_number_total             1789
_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       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1789
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+2.3734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
2. Others
 Fixed Sof: H1W(0.75) O2W(0.5) O3W(0.5)
3.a Riding coordinates:
 O1W(H1W)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.15758(9) 0.11188(8) 0.78773(11) 0.0474(5) Uani 1 1 d . . . . .
O1 O 0.2132(5) 0.0184(4) 0.9178(5) 0.0579(18) Uani 1 1 d . . . . .
N1 N 0.250000 0.250000 0.8617(14) 0.050(4) Uani 1 4 d S T P . .
C1 C 0.2984(7) 0.0153(6) 0.9614(9) 0.048(3) Uani 1 1 d . . . . .
O2 O 0.3734(5) 0.0495(5) 0.9155(6) 0.062(2) Uani 1 1 d . . . . .
O1W O 0.250000 0.250000 0.5321(10) 0.075(4) Uani 1 4 d S T P . .
H1W H 0.213700 0.289970 0.494541 0.090 Uiso 0.75 1 d R U P . .
N2 N 0.250000 0.250000 0.9741(17) 0.056(5) Uani 1 4 d S T P . .
C2 C 0.3086(7) -0.0324(6) 1.0815(8) 0.043(2) Uani 1 1 d . . . . .
O3 O 0.4977(4) -0.0817(4) 1.2959(5) 0.0566(18) Uani 1 1 d . . . . .
N3 N 0.250000 0.250000 1.0769(16) 0.076(6) Uani 1 4 d S T P . .
C3 C 0.2284(8) -0.0676(8) 1.1422(9) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.166363 -0.064206 1.108451 0.08(3) Uiso 1 1 calc R . . . .
N4 N 0.0989(6) 0.2191(5) 0.6770(7) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.2423(8) -0.1075(8) 1.2532(10) 0.080(4) Uani 1 1 d . . . . .
H4 H 0.188562 -0.131435 1.294812 0.04(2) Uiso 1 1 calc R . . . .
N5 N 0.0208(8) 0.2081(6) 0.6276(8) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.3322(7) -0.1135(8) 1.3053(10) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.340407 -0.141094 1.380912 0.05(3) Uiso 1 1 calc R . . . .
N6 N -0.0536(7) 0.1961(8) 0.5779(9) 0.093(3) Uani 1 1 d . . . . .
C6 C 0.3965(7) -0.0378(6) 1.1355(9) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.450519 -0.012412 1.095869 0.05(3) Uiso 1 1 calc R . . . .
N7 N 0.4090(6) -0.0778(5) 1.2427(7) 0.047(2) Uani 1 1 d . . . . .
O2W O 0.655(2) 0.815(3) 0.6232(19) 0.251(14) Uani 0.5 1 d . U P A 2
O3W O 0.5314(14) 0.9082(12) 0.5580(13) 0.117(7) Uani 0.5 1 d . . P B 1


_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 2.078(6) . ?
Co1 N1 2.422(6) . ?
Co1 O2 2.064(6) 4 ?
Co1 O3 2.097(6) 8_557 ?
Co1 N4 2.100(7) 2 ?
Co1 N4 2.080(7) . ?
O1 C1 1.265(10) . ?
N1 N2 1.25(2) . ?
C1 O2 1.239(10) . ?
C1 C2 1.496(12) . ?
O1W H1W 0.8500 . ?
O1W H1W 0.8500 3 ?
O1W H1W 0.8500 2 ?
O1W H1W 0.8500 4 ?
N2 N3 1.145(19) . ?
C2 C3 1.378(12) . ?
C2 C6 1.348(11) . ?
O3 N7 1.353(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(12) . ?
N4 N5 1.213(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(13) . ?
N5 N6 1.173(10) . ?
C5 H5 0.9300 . ?
C5 N7 1.355(11) . ?
C6 H6 0.9300 . ?
C6 N7 1.324(10) . ?

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 N1 93.0(3) . . ?
O1 Co1 O3 91.8(2) . 8_557 ?
O1 Co1 N4 172.0(3) . . ?
O1 Co1 N4 93.6(3) . 2 ?
O2 Co1 O1 81.0(3) 4 . ?
O2 Co1 N1 93.7(3) 4 . ?
O2 Co1 O3 91.3(2) 4 8_557 ?
O2 Co1 N4 93.6(3) 4 . ?
O2 Co1 N4 172.3(3) 4 2 ?
O3 Co1 N1 173.5(4) 8_557 . ?
O3 Co1 N4 94.3(3) 8_557 2 ?
N4 Co1 N1 81.5(3) . . ?
N4 Co1 N1 81.1(3) 2 . ?
N4 Co1 O3 94.1(3) . 8_557 ?
N4 Co1 N4 91.3(4) . 2 ?
C1 O1 Co1 128.8(6) . . ?
Co1 N1 Co1 83.4(2) 3 4 ?
Co1 N1 Co1 140.2(7) . 3 ?
Co1 N1 Co1 140.2(7) 4 2 ?
Co1 N1 Co1 83.4(2) . 2 ?
Co1 N1 Co1 83.4(2) 3 2 ?
Co1 N1 Co1 83.4(2) . 4 ?
N2 N1 Co1 109.9(4) . 2 ?
N2 N1 Co1 109.9(4) . 3 ?
N2 N1 Co1 109.9(4) . 4 ?
N2 N1 Co1 109.9(4) . . ?
O1 C1 C2 116.4(9) . . ?
O2 C1 O1 126.5(10) . . ?
O2 C1 C2 117.2(9) . . ?
C1 O2 Co1 129.5(6) . 2 ?
H1W O1W H1W 76.0 . 2 ?
H1W O1W H1W 121.0 2 4 ?
H1W O1W H1W 76.0 3 4 ?
H1W O1W H1W 76.0 2 3 ?
H1W O1W H1W 76.0 . 4 ?
H1W O1W H1W 121.0 . 3 ?
N3 N2 N1 180.000(10) . . ?
C3 C2 C1 121.2(9) . . ?
C6 C2 C1 120.4(9) . . ?
C6 C2 C3 118.3(9) . . ?
N7 O3 Co1 119.7(5) . 6_657 ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(10) . . ?
C4 C3 H3 120.9 . . ?
Co1 N4 Co1 100.8(3) . 4 ?
N5 N4 Co1 116.2(6) . 4 ?
N5 N4 Co1 121.5(6) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(11) . . ?
C5 C4 H4 118.8 . . ?
N6 N5 N4 178.4(11) . . ?
C4 C5 H5 121.3 . . ?
N7 C5 C4 117.4(10) . . ?
N7 C5 H5 121.3 . . ?
C2 C6 H6 118.6 . . ?
N7 C6 C2 122.8(9) . . ?
N7 C6 H6 118.6 . . ?
O3 N7 C5 117.2(8) . . ?
C6 N7 O3 121.9(8) . . ?
C6 N7 C5 120.8(9) . . ?

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 C1 O2 -20.2(14) . . . . ?
Co1 O1 C1 C2 158.3(6) . . . . ?
Co1 O3 N7 C5 121.4(7) 6_657 . . . ?
Co1 O3 N7 C6 -60.8(9) 6_657 . . . ?
O1 C1 O2 Co1 21.7(14) . . . 2 ?
O1 C1 C2 C3 -2.3(13) . . . . ?
O1 C1 C2 C6 -179.1(8) . . . . ?
C1 C2 C3 C4 -177.9(9) . . . . ?
C1 C2 C6 N7 178.8(8) . . . . ?
O2 C1 C2 C3 176.4(9) . . . . ?
O2 C1 C2 C6 -0.5(13) . . . . ?
C2 C1 O2 Co1 -156.8(6) . . . 2 ?
C2 C3 C4 C5 0.0(17) . . . . ?
C2 C6 N7 O3 -179.4(8) . . . . ?
C2 C6 N7 C5 -1.7(13) . . . . ?
C3 C2 C6 N7 1.9(14) . . . . ?
C3 C4 C5 N7 0.2(17) . . . . ?
C4 C5 N7 O3 178.4(9) . . . . ?
C4 C5 N7 C6 0.6(14) . . . . ?
C6 C2 C3 C4 -1.0(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_2                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.247 Report   
RESPONSE: Challenging crystals with very weak diffraction.
;
_vrf_RINTA01_2                   
;
PROBLEM: The value of Rint is greater than 0.18
            Rint given   0.247   
RESPONSE: Challenging crystals with very weak diffraction.
;
