# 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. 
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data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2080698'
loop_
_audit_author_name
_audit_author_address
jianyong
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Co N2 O4'
_chemical_formula_sum            'C22 H14 Co N2 O4'
_chemical_formula_weight         429.28
_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'
H H 0.0000 0.0000 '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      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                   27.0844(11)
_cell_length_b                   27.0844(11)
_cell_length_c                   22.219(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14115.3(18)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    297
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    4.457
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.8743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3942
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11473
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.579
_diffrn_reflns_theta_max         66.579
_diffrn_reflns_theta_min         4.263
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_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                3769
_reflns_number_total             5527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (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  (Sheldrick, 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.035
_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)+(0.0841P)²+37.7020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1891
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_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 0.47951(2) -0.00097(2) 0.91137(3) 0.0455(2) Uani 1 1 d . . . . .
O1 O 0.41539(13) 0.00853(13) 0.86396(16) 0.0573(8) Uani 1 1 d . . . . .
O2 O 0.47363(13) -0.00937(13) 0.81309(17) 0.0637(9) Uani 1 1 d . . . . .
O3 O 0.32890(13) 0.10733(13) 0.65664(17) 0.0609(9) Uani 1 1 d . . . . .
O4 O 0.33464(12) 0.11129(12) 0.75515(17) 0.0548(8) Uani 1 1 d . . . . .
N1 N 0.43677(13) -0.09113(13) 0.91569(17) 0.0471(9) Uani 1 1 d . . . . .
N2 N 0.53038(14) 0.09089(13) 0.90932(19) 0.0508(10) Uani 1 1 d . . . . .
C1 C 0.43422(19) 0.00193(17) 0.8147(3) 0.0535(12) Uani 1 1 d . . . . .
C2 C 0.40892(17) 0.00854(18) 0.7564(2) 0.0532(12) Uani 1 1 d . . . . .
C3 C 0.38248(17) 0.04161(16) 0.7571(2) 0.0502(12) Uani 1 1 d . . . . .
H3 H 0.378305 0.056492 0.793185 0.060 Uiso 1 1 calc R U . . .
C4 C 0.36277(17) 0.05211(17) 0.7048(2) 0.0498(12) Uani 1 1 d . . . . .
C5 C 0.3678(2) 0.02846(19) 0.6512(3) 0.0596(13) Uani 1 1 d . . . . .
H5 H 0.354293 0.035247 0.615441 0.072 Uiso 1 1 calc R U . . .
C6 C 0.3930(2) -0.0052(2) 0.6511(3) 0.0693(15) Uani 1 1 d . . . . .
H6 H 0.395137 -0.022117 0.615554 0.083 Uiso 1 1 calc R U . . .
C7 C 0.4147(2) -0.0138(2) 0.7033(3) 0.0653(14) Uani 1 1 d . . . . .
H7 H 0.433385 -0.034689 0.702569 0.078 Uiso 1 1 calc R U . . .
C8 C 0.34000(16) 0.09256(17) 0.7054(3) 0.0494(12) Uani 1 1 d . . . . .
C9 C 0.46003(18) -0.11832(18) 0.8877(2) 0.0578(13) Uani 1 1 d . . . . .
H9 H 0.494309 -0.096401 0.867433 0.069 Uiso 1 1 calc R U . . .
C10 C 0.43631(17) -0.17710(17) 0.8868(3) 0.0590(14) Uani 1 1 d . . . . .
H10 H 0.454322 -0.193666 0.866368 0.071 Uiso 1 1 calc R U . . .
C11 C 0.38566(16) -0.21063(16) 0.9167(2) 0.0478(11) Uani 1 1 d . . . . .
C12 C 0.36135(16) -0.18295(16) 0.9462(2) 0.0510(12) Uani 1 1 d . . . . .
H12 H 0.327099 -0.203891 0.966772 0.061 Uiso 1 1 calc R U . . .
C13 C 0.38800(16) -0.12446(17) 0.9450(2) 0.0541(13) Uani 1 1 d . . . . .
H13 H 0.371121 -0.106961 0.965841 0.065 Uiso 1 1 calc R U . . .
C14 C 0.35857(17) -0.27376(16) 0.9181(2) 0.0476(11) Uani 1 1 d . . . . .
C15 C 0.29960(17) -0.30788(17) 0.9183(2) 0.0506(12) Uani 1 1 d . . . . .
H15 H 0.276949 -0.291022 0.918602 0.061 Uiso 1 1 calc R U . . .
C16 C 0.51296(17) 0.12363(17) 0.9368(2) 0.0523(12) Uani 1 1 d . . . . .
H16 H 0.477249 0.105625 0.954957 0.063 Uiso 1 1 calc R U . . .
C17 C 0.54467(17) 0.18235(17) 0.9398(2) 0.0541(12) Uani 1 1 d . . . . .
H17 H 0.530584 0.202860 0.959808 0.065 Uiso 1 1 calc R U . . .
C18 C 0.59787(16) 0.21038(16) 0.9124(2) 0.0467(11) Uani 1 1 d . . . . .
C19 C 0.61570(17) 0.17726(16) 0.8825(2) 0.0511(12) Uani 1 1 d . . . . .
H19 H 0.650359 0.194169 0.862146 0.061 Uiso 1 1 calc R U . . .
C20 C 0.58116(18) 0.11861(17) 0.8832(2) 0.0526(12) Uani 1 1 d . . . . .
H20 H 0.594498 0.097046 0.863968 0.063 Uiso 1 1 calc R U . . .
C21 C 0.63345(16) 0.27386(16) 0.9140(2) 0.0463(11) Uani 1 1 d . . . . .
C22 C 0.60766(16) 0.30723(16) 0.9140(2) 0.0477(11) Uani 1 1 d . . . . .
H22 H 0.568102 0.289750 0.914010 0.057 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 2.154(3) . ?
Co1 O2 2.193(4) . ?
Co1 O3 2.019(4) 6 ?
Co1 O4 2.060(3) 18_546 ?
Co1 N1 2.118(3) . ?
Co1 N2 2.159(3) . ?
Co1 C1 2.495(5) . ?
O1 C1 1.258(6) . ?
O2 C1 1.249(5) . ?
O3 C8 1.242(6) . ?
O4 C8 1.255(6) . ?
N1 C9 1.339(5) . ?
N1 C13 1.338(5) . ?
N2 C16 1.341(5) . ?
N2 C20 1.327(5) . ?
C1 C2 1.516(7) . ?
C2 C3 1.399(6) . ?
C2 C7 1.371(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(6) . ?
C4 C5 1.391(7) . ?
C4 C8 1.502(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(7) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.387(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(6) . ?
C11 C12 1.385(6) . ?
C11 C14 1.486(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(5) 3_655 ?
C14 C15 1.389(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.380(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(6) . ?
C18 C19 1.384(6) . ?
C18 C21 1.493(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(5) . ?
C21 C22 1.394(5) 2_655 ?
C22 H22 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 60.28(12) . . ?
O1 Co1 N2 86.56(12) . . ?
O1 Co1 C1 30.28(12) . . ?
O2 Co1 C1 30.04(13) . . ?
O3 Co1 O1 89.16(14) 6 . ?
O3 Co1 O2 148.93(12) 6 . ?
O3 Co1 O4 119.66(14) 6 18_546 ?
O3 Co1 N1 92.20(13) 6 . ?
O3 Co1 N2 89.22(14) 6 . ?
O3 Co1 C1 119.37(15) 6 . ?
O4 Co1 O1 149.75(14) 18_546 . ?
O4 Co1 O2 91.41(13) 18_546 . ?
O4 Co1 N1 89.77(12) 18_546 . ?
O4 Co1 N2 84.97(12) 18_546 . ?
O4 Co1 C1 120.53(16) 18_546 . ?
N1 Co1 O1 98.70(12) . . ?
N1 Co1 O2 87.48(14) . . ?
N1 Co1 N2 174.56(13) . . ?
N1 Co1 C1 94.67(14) . . ?
N2 Co1 O2 94.01(14) . . ?
N2 Co1 C1 89.20(14) . . ?
C1 O1 Co1 90.0(3) . . ?
C1 O2 Co1 88.5(3) . . ?
C8 O3 Co1 164.0(3) . 8_544 ?
C8 O4 Co1 117.8(3) . 17_556 ?
C9 N1 Co1 118.5(3) . . ?
C9 N1 C13 115.6(3) . . ?
C13 N1 Co1 125.9(3) . . ?
C16 N2 Co1 121.3(3) . . ?
C20 N2 Co1 123.0(3) . . ?
C20 N2 C16 115.6(3) . . ?
O1 C1 Co1 59.7(3) . . ?
O1 C1 C2 119.1(4) . . ?
O2 C1 Co1 61.5(3) . . ?
O2 C1 O1 121.1(5) . . ?
O2 C1 C2 119.8(5) . . ?
C2 C1 Co1 175.7(3) . . ?
C3 C2 C1 118.2(4) . . ?
C7 C2 C1 121.7(4) . . ?
C7 C2 C3 119.9(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 C8 119.3(5) . . ?
C5 C4 C8 120.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
O3 C8 O4 122.9(4) . . ?
O3 C8 C4 118.7(5) . . ?
O4 C8 C4 118.4(5) . . ?
N1 C9 H9 117.9 . . ?
N1 C9 C10 124.2(4) . . ?
C10 C9 H9 117.9 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 117.2(4) . . ?
C10 C11 C14 121.6(4) . . ?
C12 C11 C14 121.2(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
N1 C13 C12 124.0(4) . . ?
N1 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C15 C14 C11 120.5(4) . . ?
C15 C14 C11 120.2(4) 3_655 . ?
C15 C14 C15 119.3(4) . 3_655 ?
C14 C15 C14 120.7(4) . 2_545 ?
C14 C15 H15 119.6 . . ?
C14 C15 H15 119.6 2_545 . ?
N2 C16 H16 117.9 . . ?
N2 C16 C17 124.2(4) . . ?
C17 C16 H16 117.9 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C21 121.0(4) . . ?
C19 C18 C17 117.3(4) . . ?
C19 C18 C21 121.6(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
N2 C20 C19 124.7(4) . . ?
N2 C20 H20 117.6 . . ?
C19 C20 H20 117.6 . . ?
C22 C21 C18 120.2(3) . . ?
C22 C21 C18 120.5(4) 2_655 . ?
C22 C21 C22 119.2(4) . 2_655 ?
C21 C22 C21 120.8(4) . 3_665 ?
C21 C22 H22 119.6 3_665 . ?
C21 C22 H22 119.6 . . ?

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 4.1(4) . . . . ?
Co1 O1 C1 C2 -175.2(3) . . . . ?
Co1 O2 C1 O1 -4.0(4) . . . . ?
Co1 O2 C1 C2 175.3(3) . . . . ?
Co1 O3 C8 O4 94.2(12) 8_544 . . . ?
Co1 O3 C8 C4 -83.6(12) 8_544 . . . ?
Co1 O4 C8 O3 -19.8(5) 17_556 . . . ?
Co1 O4 C8 C4 158.1(3) 17_556 . . . ?
Co1 N1 C9 C10 -179.7(4) . . . . ?
Co1 N1 C13 C12 179.4(3) . . . . ?
Co1 N2 C16 C17 176.6(4) . . . . ?
Co1 N2 C20 C19 -178.0(4) . . . . ?
O1 C1 C2 C3 23.8(6) . . . . ?
O1 C1 C2 C7 -160.5(4) . . . . ?
O2 C1 C2 C3 -155.5(4) . . . . ?
O2 C1 C2 C7 20.2(6) . . . . ?
N1 C9 C10 C11 -0.3(8) . . . . ?
N2 C16 C17 C18 0.7(8) . . . . ?
C1 C2 C3 C4 175.3(4) . . . . ?
C1 C2 C7 C6 -177.7(4) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C2 C3 C4 C8 -173.8(4) . . . . ?
C3 C2 C7 C6 -2.1(7) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C3 C4 C8 O3 171.1(4) . . . . ?
C3 C4 C8 O4 -6.8(6) . . . . ?
C4 C5 C6 C7 -2.2(8) . . . . ?
C5 C4 C8 O3 -4.3(6) . . . . ?
C5 C4 C8 O4 177.8(4) . . . . ?
C5 C6 C7 C2 3.5(8) . . . . ?
C7 C2 C3 C4 -0.5(6) . . . . ?
C8 C4 C5 C6 175.0(4) . . . . ?
C9 N1 C13 C12 -1.6(7) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C9 C10 C11 C14 -179.2(5) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C10 C11 C14 C15 -146.0(5) . . . . ?
C10 C11 C14 C15 33.1(7) . . . 3_655 ?
C11 C12 C13 N1 1.2(7) . . . . ?
C11 C14 C15 C14 178.4(3) . . . 2_545 ?
C12 C11 C14 C15 35.0(7) . . . . ?
C12 C11 C14 C15 -146.0(5) . . . 3_655 ?
C13 N1 C9 C10 1.1(7) . . . . ?
C14 C11 C12 C13 178.8(4) . . . . ?
C15 C14 C15 C14 -0.7(10) 3_655 . . 2_545 ?
C16 N2 C20 C19 -0.4(7) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
C16 C17 C18 C21 179.5(4) . . . . ?
C17 C18 C19 C20 -2.5(7) . . . . ?
C17 C18 C21 C22 -32.5(7) . . . . ?
C17 C18 C21 C22 149.2(5) . . . 2_655 ?
C18 C19 C20 N2 2.2(8) . . . . ?
C18 C21 C22 C21 -178.4(3) . . . 3_665 ?
C19 C18 C21 C22 -32.6(7) . . . 2_655 ?
C19 C18 C21 C22 145.8(5) . . . . ?
C20 N2 C16 C17 -1.1(7) . . . . ?
C21 C18 C19 C20 179.2(4) . . . . ?
C22 C21 C22 C21 0.0(10) 2_655 . . 3_665 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 -0.008 -0.006 -0.002 7130 1783 ' '

_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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2080699'
loop_
_audit_author_name
_audit_author_address
Jian-Yong
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H18 Co N3 O5'
_chemical_formula_sum            'C29 H19 Co N3 O5'
_chemical_formula_weight         548.40
_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 0.0181 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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.1587(7)
_cell_length_b                   12.6586(3)
_cell_length_c                   16.9319(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.447(3)
_cell_angle_gamma                90
_cell_volume                     5265.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    297
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    5.478
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.513
_diffrn_reflns_theta_min         3.598
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3571
_reflns_number_total             4928
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (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  (Sheldrick, 2015)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4928
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+9.0867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1741
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C24A)
\\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Sof(N2A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(C23A)=
 Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(N2)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(H23)=
 Sof(C24)=Sof(H24)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C20A(H20A), C21(H21), C21A(H21A), C23(H23),
 C23A(H23A), C24(H24), C24A(H24A), C25(H25), C26(H26), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_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 0.23072(2) 0.27634(4) 0.11084(3) 0.0305(2) Uani 1 1 d . . . . .
O1 O 0.28389(13) 0.1059(2) -0.03058(17) 0.0470(7) Uani 1 1 d . . . . .
O2 O 0.27639(12) 0.1529(2) 0.09352(18) 0.0457(7) Uani 1 1 d . . . . .
O3 O 0.31041(12) -0.1276(3) 0.31186(18) 0.0526(8) Uani 1 1 d . . . . .
O4 O 0.27580(13) -0.2805(2) 0.26576(19) 0.0516(8) Uani 1 1 d . . . . .
O5 O 0.32773(18) -0.2787(3) -0.0131(2) 0.0810(13) Uani 1 1 d . . . . .
N1 N 0.30454(13) 0.3557(3) 0.1689(2) 0.0385(8) Uani 1 1 d . . . . .
N2 N 0.5098(6) 0.9973(11) 0.3235(11) 0.115(5) Uani 0.467(8) 1 d . U P A 1
N2A N 0.4928(5) 1.0154(9) 0.3936(10) 0.120(5) Uani 0.533(8) 1 d . U P A 2
N3 N 0.65959(13) 0.3105(2) 0.55320(19) 0.0347(7) Uani 1 1 d . . . . .
C1 C 0.28485(15) 0.0872(3) 0.0420(2) 0.0340(9) Uani 1 1 d . . . . .
C2 C 0.29687(16) -0.0248(3) 0.0705(2) 0.0357(9) Uani 1 1 d . . . . .
C3 C 0.29547(17) -0.0546(3) 0.1490(2) 0.0398(10) Uani 1 1 d . . . . .
H3 H 0.290281 -0.004084 0.186453 0.048 Uiso 1 1 calc R U . . .
C4 C 0.30187(18) -0.1606(3) 0.1714(3) 0.0432(10) Uani 1 1 d . . . . .
C5 C 0.3109(2) -0.2353(4) 0.1156(3) 0.0521(12) Uani 1 1 d . . . . .
H5 H 0.314162 -0.306288 0.129893 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3152(2) -0.2039(3) 0.0382(3) 0.0500(12) Uani 1 1 d . . . . .
C7 C 0.30719(17) -0.0996(3) 0.0162(2) 0.0411(10) Uani 1 1 d . . . . .
H7 H 0.308703 -0.079099 -0.036045 0.049 Uiso 1 1 calc R U . . .
C8 C 0.29622(18) -0.1920(4) 0.2539(3) 0.0476(11) Uani 1 1 d . . . . .
C9 C 0.44453(16) 0.5097(3) 0.3130(2) 0.0376(9) Uani 1 1 d . . . . .
C10 C 0.44890(17) 0.6183(4) 0.3147(3) 0.0542(13) Uani 1 1 d . . . . .
H10 H 0.421804 0.658502 0.282187 0.065 Uiso 1 1 calc R U . . .
C11 C 0.49292(19) 0.6695(4) 0.3641(4) 0.0644(15) Uani 1 1 d . U . . .
C12 C 0.53351(18) 0.6082(4) 0.4110(3) 0.0549(13) Uani 1 1 d . . . . .
H12 H 0.563533 0.641536 0.442956 0.066 Uiso 1 1 calc R U . . .
C13 C 0.53063(16) 0.4983(3) 0.4116(2) 0.0372(9) Uani 1 1 d . . . . .
C14 C 0.48549(16) 0.4509(3) 0.3622(2) 0.0381(9) Uani 1 1 d . . . . .
H14 H 0.482607 0.377690 0.361991 0.046 Uiso 1 1 calc R U . . .
C15 C 0.30336(18) 0.4571(3) 0.1910(3) 0.0489(12) Uani 1 1 d . . . . .
H15 H 0.271182 0.494674 0.173710 0.059 Uiso 1 1 calc R U . . .
C16 C 0.34715(18) 0.5088(3) 0.2377(3) 0.0474(11) Uani 1 1 d . . . . .
H16 H 0.343672 0.578540 0.253053 0.057 Uiso 1 1 calc R U . . .
C17 C 0.39653(16) 0.4567(3) 0.2621(2) 0.0386(9) Uani 1 1 d . . . . .
C18 C 0.39789(18) 0.3534(4) 0.2370(3) 0.0545(13) Uani 1 1 d . . . . .
H18 H 0.430148 0.315139 0.250293 0.065 Uiso 1 1 calc R U . . .
C19 C 0.35180(18) 0.3066(4) 0.1925(3) 0.0498(11) Uani 1 1 d . . . . .
H19 H 0.353900 0.236080 0.178062 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5507(5) 0.9396(10) 0.3486(10) 0.081(4) Uani 0.467(8) 1 d . U P A 1
H20 H 0.584366 0.972242 0.365235 0.097 Uiso 0.467(8) 1 calc R U P A 1
C20A C 0.5377(7) 0.9569(13) 0.4184(13) 0.126(6) Uani 0.533(8) 1 d . U P A 2
H20A H 0.569372 0.990415 0.445064 0.151 Uiso 0.533(8) 1 calc R U P A 2
C21 C 0.5487(5) 0.8292(9) 0.3530(8) 0.059(3) Uani 0.467(8) 1 d . U P A 1
H21 H 0.581086 0.791272 0.365490 0.071 Uiso 0.467(8) 1 calc R U P A 1
C21A C 0.5392(6) 0.8476(10) 0.4062(11) 0.092(4) Uani 0.533(8) 1 d . U P A 2
H21A H 0.572288 0.812103 0.415753 0.110 Uiso 0.533(8) 1 calc R U P A 2
C22 C 0.5033(5) 0.7792(10) 0.3402(8) 0.054(3) Uani 0.467(8) 1 d . U P A 1
C22A C 0.4922(4) 0.7941(7) 0.3803(8) 0.047(3) Uani 0.533(8) 1 d . U P A 2
C23 C 0.4568(7) 0.8385(12) 0.3157(12) 0.096(5) Uani 0.467(8) 1 d . U P A 1
H23 H 0.422493 0.807445 0.305501 0.115 Uiso 0.467(8) 1 calc R U P A 1
C23A C 0.4450(4) 0.8521(7) 0.3663(6) 0.048(2) Uani 0.533(8) 1 d . U P A 2
H23A H 0.411550 0.817929 0.353534 0.058 Uiso 0.533(8) 1 calc R U P A 2
C24 C 0.4630(9) 0.9464(16) 0.3069(15) 0.132(7) Uani 0.467(8) 1 d . U P A 1
H24 H 0.431761 0.985967 0.287750 0.159 Uiso 0.467(8) 1 calc R U P A 1
C24A C 0.4471(5) 0.9618(8) 0.3712(9) 0.079(4) Uani 0.533(8) 1 d . U P A 2
H24A H 0.414539 0.999204 0.358085 0.095 Uiso 0.533(8) 1 calc R U P A 2
C25 C 0.61756(18) 0.2670(3) 0.5025(3) 0.0496(12) Uani 1 1 d . . . . .
H25 H 0.616681 0.193776 0.497565 0.060 Uiso 1 1 calc R U . . .
C26 C 0.57532(19) 0.3240(3) 0.4571(3) 0.0548(13) Uani 1 1 d . . . . .
H26 H 0.547164 0.288874 0.422421 0.066 Uiso 1 1 calc R U . . .
C27 C 0.57420(16) 0.4335(3) 0.4623(2) 0.0355(9) Uani 1 1 d . . . . .
C28 C 0.61720(17) 0.4782(3) 0.5171(3) 0.0426(10) Uani 1 1 d . . . . .
H28 H 0.618534 0.550978 0.524786 0.051 Uiso 1 1 calc R U . . .
C29 C 0.65782(17) 0.4157(3) 0.5602(3) 0.0413(10) Uani 1 1 d . . . . .
H29 H 0.685935 0.448448 0.596639 0.050 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 1.997(3) 7 ?
Co1 O2 1.998(3) . ?
Co1 O3 2.201(3) 4 ?
Co1 O4 2.249(3) 4 ?
Co1 N1 2.153(3) . ?
Co1 N3 2.147(3) 8_455 ?
O1 C1 1.247(5) . ?
O2 C1 1.257(5) . ?
O3 C8 1.267(6) . ?
O4 C8 1.267(5) . ?
O5 C6 1.366(5) . ?
N1 C15 1.339(5) . ?
N1 C19 1.325(5) . ?
N2 C20 1.259(18) . ?
N2 C24 1.32(2) . ?
N2A C20A 1.340(18) . ?
N2A C24A 1.320(16) . ?
N3 C25 1.329(5) . ?
N3 C29 1.338(5) . ?
C1 C2 1.506(5) . ?
C2 C3 1.389(5) . ?
C2 C7 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C4 C5 1.389(6) . ?
C4 C8 1.488(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(7) . ?
C6 C7 1.375(6) . ?
C7 H7 0.9300 . ?
C9 C10 1.379(6) . ?
C9 C14 1.393(5) . ?
C9 C17 1.484(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(6) . ?
C11 C12 1.387(6) . ?
C11 C22 1.486(13) . ?
C11 C22A 1.603(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(6) . ?
C13 C14 1.393(6) . ?
C13 C27 1.485(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(6) . ?
C17 C18 1.378(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.400(16) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.400(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.284(17) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.350(16) . ?
C22 C23 1.38(2) . ?
C22A C23A 1.372(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.39(2) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.391(13) . ?
C24 H24 0.9300 . ?
C24A H24A 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.375(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(6) . ?
C27 C28 1.385(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(6) . ?
C29 H29 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 120.73(13) 7 . ?
O1 Co1 O3 87.21(13) 7 4 ?
O1 Co1 O4 146.25(12) 7 4 ?
O1 Co1 N1 88.68(12) 7 . ?
O1 Co1 N3 93.43(12) 7 8_455 ?
O2 Co1 O3 151.40(13) . 4 ?
O2 Co1 O4 92.61(12) . 4 ?
O2 Co1 N1 88.01(12) . . ?
O2 Co1 N3 88.97(12) . 8_455 ?
O3 Co1 O4 59.11(12) 4 4 ?
N1 Co1 O3 86.59(12) . 4 ?
N1 Co1 O4 87.32(12) . 4 ?
N3 Co1 O3 95.77(12) 8_455 4 ?
N3 Co1 O4 92.16(12) 8_455 4 ?
N3 Co1 N1 176.91(12) 8_455 . ?
C1 O1 Co1 140.8(3) . 7 ?
C1 O2 Co1 144.0(3) . . ?
C8 O3 Co1 90.9(3) . 4_545 ?
C8 O4 Co1 88.7(3) . 4_545 ?
C15 N1 Co1 120.4(3) . . ?
C19 N1 Co1 123.3(3) . . ?
C19 N1 C15 116.0(4) . . ?
C20 N2 C24 114.5(14) . . ?
C24A N2A C20A 115.4(12) . . ?
C25 N3 Co1 123.4(3) . 8_556 ?
C25 N3 C29 115.7(3) . . ?
C29 N3 Co1 120.6(3) . 8_556 ?
O1 C1 O2 126.0(4) . . ?
O1 C1 C2 117.0(3) . . ?
O2 C1 C2 117.0(3) . . ?
C3 C2 C1 121.2(4) . . ?
C7 C2 C1 119.0(4) . . ?
C7 C2 C3 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C8 118.9(4) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 C8 121.3(4) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
O5 C6 C5 118.4(4) . . ?
O5 C6 C7 122.2(4) . . ?
C7 C6 C5 119.4(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
O3 C8 O4 120.1(4) . . ?
O3 C8 C4 119.2(4) . . ?
O4 C8 C4 120.6(4) . . ?
C10 C9 C14 118.3(4) . . ?
C10 C9 C17 121.0(4) . . ?
C14 C9 C17 120.6(4) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C22 115.7(6) . . ?
C10 C11 C22A 121.5(5) . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 C22 121.9(6) . . ?
C12 C11 C22A 119.1(5) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.9(4) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C27 121.5(4) . . ?
C14 C13 C12 117.5(4) . . ?
C14 C13 C27 120.9(4) . . ?
C9 C14 C13 122.1(4) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
N1 C15 H15 118.2 . . ?
N1 C15 C16 123.6(4) . . ?
C16 C15 H15 118.2 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C9 121.4(4) . . ?
C18 C17 C9 122.5(4) . . ?
C18 C17 C16 116.1(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
N1 C19 C18 124.0(4) . . ?
N1 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
N2 C20 H20 117.9 . . ?
N2 C20 C21 124.1(12) . . ?
C21 C20 H20 117.9 . . ?
N2A C20A H20A 118.4 . . ?
N2A C20A C21A 123.2(14) . . ?
C21A C20A H20A 118.4 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(12) . . ?
C22 C21 H21 119.2 . . ?
C20A C21A H21A 120.2 . . ?
C22A C21A C20A 119.6(13) . . ?
C22A C21A H21A 120.2 . . ?
C21 C22 C11 128.1(10) . . ?
C21 C22 C23 116.7(12) . . ?
C23 C22 C11 113.9(11) . . ?
C21A C22A C11 120.5(9) . . ?
C21A C22A C23A 116.9(10) . . ?
C23A C22A C11 122.6(7) . . ?
C22 C23 H23 121.3 . . ?
C22 C23 C24 117.5(16) . . ?
C24 C23 H23 121.3 . . ?
C22A C23A H23A 119.9 . . ?
C22A C23A C24A 120.3(9) . . ?
C24A C23A H23A 119.9 . . ?
N2 C24 C23 125.1(18) . . ?
N2 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
N2A C24A C23A 123.3(10) . . ?
N2A C24A H24A 118.4 . . ?
C23A C24A H24A 118.4 . . ?
N3 C25 H25 118.2 . . ?
N3 C25 C26 123.7(4) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C13 122.5(4) . . ?
C28 C27 C13 122.3(4) . . ?
C28 C27 C26 115.2(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
N3 C29 C28 124.2(4) . . ?
N3 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?

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 -2.5(7) 7 . . . ?
Co1 O1 C1 C2 177.0(3) 7 . . . ?
Co1 O2 C1 O1 39.1(7) . . . . ?
Co1 O2 C1 C2 -140.4(4) . . . . ?
Co1 O3 C8 O4 -10.8(4) 4_545 . . . ?
Co1 O3 C8 C4 166.9(4) 4_545 . . . ?
Co1 O4 C8 O3 10.5(4) 4_545 . . . ?
Co1 O4 C8 C4 -167.1(4) 4_545 . . . ?
Co1 N1 C15 C16 170.9(4) . . . . ?
Co1 N1 C19 C18 -172.9(4) . . . . ?
Co1 N3 C25 C26 -170.9(4) 8_556 . . . ?
Co1 N3 C29 C28 171.1(3) 8_556 . . . ?
O1 C1 C2 C3 -176.0(4) . . . . ?
O1 C1 C2 C7 1.3(6) . . . . ?
O2 C1 C2 C3 3.6(6) . . . . ?
O2 C1 C2 C7 -179.1(4) . . . . ?
O5 C6 C7 C2 -177.2(4) . . . . ?
N1 C15 C16 C17 2.5(7) . . . . ?
N2 C20 C21 C22 -8(3) . . . . ?
N2A C20A C21A C22A -11(3) . . . . ?
N3 C25 C26 C27 -0.4(8) . . . . ?
C1 C2 C3 C4 174.2(4) . . . . ?
C1 C2 C7 C6 -176.2(4) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C2 C3 C4 C8 -175.6(4) . . . . ?
C3 C2 C7 C6 1.1(7) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
C3 C4 C8 O3 -32.1(6) . . . . ?
C3 C4 C8 O4 145.6(4) . . . . ?
C4 C5 C6 O5 175.8(5) . . . . ?
C4 C5 C6 C7 -3.9(8) . . . . ?
C5 C4 C8 O3 150.8(5) . . . . ?
C5 C4 C8 O4 -31.6(7) . . . . ?
C5 C6 C7 C2 2.4(7) . . . . ?
C7 C2 C3 C4 -3.1(6) . . . . ?
C8 C4 C5 C6 179.0(4) . . . . ?
C9 C10 C11 C12 1.3(9) . . . . ?
C9 C10 C11 C22 159.1(8) . . . . ?
C9 C10 C11 C22A -167.1(7) . . . . ?
C9 C17 C18 C19 177.5(4) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C10 C9 C17 C16 -23.0(6) . . . . ?
C10 C9 C17 C18 157.8(5) . . . . ?
C10 C11 C12 C13 -1.8(9) . . . . ?
C10 C11 C22 C21 -152.0(14) . . . . ?
C10 C11 C22 C23 41.6(15) . . . . ?
C10 C11 C22A C21A -159.5(12) . . . . ?
C10 C11 C22A C23A 18.2(15) . . . . ?
C11 C12 C13 C14 0.9(8) . . . . ?
C11 C12 C13 C27 -179.7(5) . . . . ?
C11 C22 C23 C24 168.3(17) . . . . ?
C11 C22A C23A C24A -171.6(11) . . . . ?
C12 C11 C22 C21 5(2) . . . . ?
C12 C11 C22 C23 -161.5(12) . . . . ?
C12 C11 C22A C21A 32.2(16) . . . . ?
C12 C11 C22A C23A -150.1(10) . . . . ?
C12 C13 C14 C9 0.5(6) . . . . ?
C12 C13 C27 C26 -172.5(5) . . . . ?
C12 C13 C27 C28 6.2(7) . . . . ?
C13 C27 C28 C29 -177.1(4) . . . . ?
C14 C9 C10 C11 0.0(8) . . . . ?
C14 C9 C17 C16 154.9(4) . . . . ?
C14 C9 C17 C18 -24.3(6) . . . . ?
C14 C13 C27 C26 6.9(6) . . . . ?
C14 C13 C27 C28 -174.4(4) . . . . ?
C15 N1 C19 C18 0.1(7) . . . . ?
C15 C16 C17 C9 -179.6(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C17 C9 C10 C11 178.0(5) . . . . ?
C17 C9 C14 C13 -179.0(4) . . . . ?
C17 C18 C19 N1 2.0(8) . . . . ?
C19 N1 C15 C16 -2.3(7) . . . . ?
C20 N2 C24 C23 0(4) . . . . ?
C20 C21 C22 C11 -161.2(14) . . . . ?
C20 C21 C22 C23 5(2) . . . . ?
C20A N2A C24A C23A -6(3) . . . . ?
C20A C21A C22A C11 178.7(14) . . . . ?
C20A C21A C22A C23A 1(2) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C21A C22A C23A C24A 6.2(19) . . . . ?
C22 C11 C12 C13 -158.2(9) . . . . ?
C22 C23 C24 N2 -3(4) . . . . ?
C22A C11 C12 C13 166.9(7) . . . . ?
C22A C23A C24A N2A -4(2) . . . . ?
C24 N2 C20 C21 5(3) . . . . ?
C24A N2A C20A C21A 13(3) . . . . ?
C25 N3 C29 C28 -2.3(7) . . . . ?
C25 C26 C27 C13 177.2(4) . . . . ?
C25 C26 C27 C28 -1.6(7) . . . . ?
C26 C27 C28 C29 1.7(7) . . . . ?
C27 C13 C14 C9 -178.9(4) . . . . ?
C27 C28 C29 N3 0.3(7) . . . . ?
C29 N3 C25 C26 2.3(7) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.603 0.165 0.114 62 17 ' '
2 0.397 0.165 0.386 62 17 ' '
3 0.500 0.183 0.250 7 7 ' '
4 0.103 0.334 0.614 62 17 ' '
5 0.897 0.334 0.886 62 17 ' '
6 0.000 0.317 0.750 7 7 ' '
7 0.103 0.665 0.114 62 17 ' '
8 0.897 0.665 0.386 62 17 ' '
9 0.000 0.683 0.250 7 7 ' '
10 0.603 0.834 0.614 62 17 ' '
11 0.397 0.834 0.886 62 17 ' '
12 0.500 0.817 0.750 7 7 ' '

_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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2080700'
loop_
_audit_author_name
_audit_author_address
jianyong
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H40 Co3 N6 O14'
_chemical_formula_sum            'C60 H40 Co3 N6 O14'
_chemical_formula_weight         1245.77
_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                   10.1206(3)
_cell_length_b                   13.6770(5)
_cell_length_c                   15.8965(5)
_cell_angle_alpha                70.3830(10)
_cell_angle_beta                 78.2210(10)
_cell_angle_gamma                83.4580(10)
_cell_volume                     2026.56(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.566
_cell_measurement_theta_min      2.658
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.9476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             635
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79835
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.629
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_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                8499
_reflns_number_total             9323
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         9323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.080
_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)+(0.0532P)²+0.3988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26),
  C28(H28), C30(H30)
;
_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 0.32660(2) -0.08786(2) 0.57831(2) 0.02307(6) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 0.000000 0.02644(6) Uani 1 2 d S . P . .
O1 O 0.35712(10) 0.03789(9) 0.46809(7) 0.0475(3) Uani 1 1 d . . . . .
O2 O 0.50592(8) 0.14313(7) 0.36819(6) 0.0328(2) Uani 1 1 d . . . . .
O3 O 0.37459(9) 0.43016(7) 0.12243(6) 0.0336(2) Uani 1 1 d . . . . .
O4 O 0.17206(13) 0.43937(13) 0.08656(9) 0.0819(5) Uani 1 1 d . . . . .
O5 O -0.18722(9) 0.20763(8) 0.31573(7) 0.0406(2) Uani 1 1 d . . . . .
O6 O -0.12171(8) 0.08975(7) 0.43313(6) 0.0327(2) Uani 1 1 d . . . . .
O7 O 0.63449(13) 0.52901(9) 0.07333(8) 0.0526(3) Uani 1 1 d . . . . .
H7A H 0.715007 0.542312 0.039710 0.079 Uiso 1 1 d R U . . .
H7B H 0.650604 0.472806 0.117918 0.079 Uiso 1 1 d R U . . .
N1 N 0.27640(11) 0.01320(9) 0.66192(8) 0.0340(2) Uani 1 1 d . . . . .
N2 N -0.37623(11) 0.18904(9) 0.50417(8) 0.0341(2) Uani 1 1 d . . . . .
N3 N -0.39584(12) 0.35044(9) 1.00995(8) 0.0356(2) Uani 1 1 d . . . . .
C1 C 0.38767(11) 0.11393(9) 0.40065(7) 0.0223(2) Uani 1 1 d . . . . .
C2 C 0.27792(10) 0.17562(9) 0.35143(7) 0.0227(2) Uani 1 1 d . . . . .
C3 C 0.31027(11) 0.26152(9) 0.27532(8) 0.0254(2) Uani 1 1 d . . . . .
H3 H 0.398865 0.282251 0.257388 0.030 Uiso 1 1 calc R U . . .
C4 C 0.21263(11) 0.31706(9) 0.22548(8) 0.0279(2) Uani 1 1 d . . . . .
C5 C 0.07936(11) 0.28634(10) 0.25396(8) 0.0288(2) Uani 1 1 d . . . . .
H5 H 0.012937 0.322971 0.221221 0.035 Uiso 1 1 calc R U . . .
C6 C 0.04561(11) 0.20134(9) 0.33095(8) 0.0256(2) Uani 1 1 d . . . . .
C7 C 0.14492(11) 0.14541(9) 0.37978(8) 0.0250(2) Uani 1 1 d . . . . .
H7 H 0.122492 0.088184 0.431046 0.030 Uiso 1 1 calc R U . . .
C8 C 0.25441(13) 0.40334(11) 0.13807(9) 0.0358(3) Uani 1 1 d . . . . .
C9 C -0.09636(11) 0.16542(10) 0.36166(8) 0.0275(2) Uani 1 1 d . . . . .
C10 C 0.14843(13) 0.04655(12) 0.68405(10) 0.0377(3) Uani 1 1 d . . . . .
H10 H 0.081526 0.024153 0.663444 0.045 Uiso 1 1 calc R U . . .
C11 C 0.10953(14) 0.11219(12) 0.73561(11) 0.0415(3) Uani 1 1 d . . . . .
C12 C 0.21035(17) 0.14480(16) 0.76618(14) 0.0551(4) Uani 1 1 d . . . . .
H12 H 0.189050 0.188331 0.801627 0.066 Uiso 1 1 calc R U . . .
C13 C 0.34287(17) 0.11160(16) 0.74313(15) 0.0600(5) Uani 1 1 d . . . . .
H13 H 0.411912 0.133026 0.762547 0.072 Uiso 1 1 calc R U . . .
C14 C 0.37158(14) 0.04679(13) 0.69136(12) 0.0465(4) Uani 1 1 d . . . . .
H14 H 0.461156 0.025276 0.676073 0.056 Uiso 1 1 calc R U . . .
C15 C -0.45973(17) 0.27369(13) 0.48644(12) 0.0468(4) Uani 1 1 d . . . . .
H15 H -0.503472 0.289024 0.437112 0.056 Uiso 1 1 calc R U . . .
C16 C -0.4837(2) 0.33908(15) 0.53808(15) 0.0609(5) Uani 1 1 d . . . . .
H16 H -0.544249 0.396234 0.524462 0.073 Uiso 1 1 calc R U . . .
C17 C -0.41730(19) 0.31927(14) 0.61012(14) 0.0553(4) Uani 1 1 d . . . . .
H17 H -0.431515 0.363298 0.645099 0.066 Uiso 1 1 calc R U . . .
C18 C -0.32847(14) 0.23215(12) 0.62974(10) 0.0397(3) Uani 1 1 d . . . . .
C19 C -0.31331(13) 0.16955(11) 0.57496(9) 0.0346(3) Uani 1 1 d . . . . .
H19 H -0.255886 0.110411 0.588269 0.042 Uiso 1 1 calc R U . . .
C20 C -0.36797(16) 0.28607(12) 1.08915(10) 0.0444(3) Uani 1 1 d . . . . .
H20 H -0.399542 0.304833 1.141068 0.053 Uiso 1 1 calc R U . . .
C21 C -0.2947(2) 0.19330(14) 1.09738(11) 0.0581(5) Uani 1 1 d . . . . .
H21 H -0.277740 0.150204 1.153741 0.070 Uiso 1 1 calc R U . . .
C22 C -0.24676(19) 0.16522(13) 1.02049(12) 0.0534(4) Uani 1 1 d . . . . .
H22 H -0.196693 0.102931 1.024516 0.064 Uiso 1 1 calc R U . . .
C23 C -0.27388(15) 0.23073(11) 0.93706(10) 0.0387(3) Uani 1 1 d . . . . .
C24 C -0.34936(14) 0.32263(11) 0.93593(9) 0.0360(3) Uani 1 1 d . . . . .
H24 H -0.368516 0.367138 0.880608 0.043 Uiso 1 1 calc R U . . .
C25 C -0.03462(14) 0.14784(12) 0.75494(11) 0.0417(3) Uani 1 1 d . . . . .
C26 C -0.11581(14) 0.16725(13) 0.68995(11) 0.0429(3) Uani 1 1 d . . . . .
H26 H -0.081021 0.152934 0.636250 0.052 Uiso 1 1 calc R U . . .
C27 C -0.24835(14) 0.20773(12) 0.70331(11) 0.0404(3) Uani 1 1 d . . . . .
C28 C -0.29967(15) 0.22822(12) 0.78420(11) 0.0410(3) Uani 1 1 d . . . . .
H28 H -0.387565 0.255985 0.793677 0.049 Uiso 1 1 calc R U . . .
C29 C -0.22096(15) 0.20762(12) 0.85105(10) 0.0404(3) Uani 1 1 d . . . . .
C30 C -0.08829(15) 0.16731(12) 0.83603(11) 0.0433(3) Uani 1 1 d . . . . .
H30 H -0.035396 0.153359 0.880558 0.052 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 2.0001(10) . ?
Co1 O2 2.0082(8) 2_656 ?
Co1 O5 2.2833(10) 2_556 ?
Co1 O6 2.1219(8) 2_556 ?
Co1 N1 2.1756(11) . ?
Co1 N2 2.1627(12) 2_556 ?
Co2 O3 2.0810(8) 2_665 ?
Co2 O3 2.0810(8) . ?
Co2 O7 2.1096(11) . ?
Co2 O7 2.1096(11) 2_665 ?
Co2 N3 2.1633(11) 2_566 ?
Co2 N3 2.1633(11) 1_654 ?
O1 C1 1.2312(15) . ?
O2 C1 1.2555(13) . ?
O3 C8 1.2620(16) . ?
O4 C8 1.2336(17) . ?
O5 C9 1.2578(15) . ?
O6 C9 1.2568(15) . ?
O7 H7A 0.8795 . ?
O7 H7B 0.8790 . ?
N1 C10 1.3403(17) . ?
N1 C14 1.3369(18) . ?
N2 C15 1.3376(19) . ?
N2 C19 1.3399(17) . ?
N3 C20 1.3357(19) . ?
N3 C24 1.3356(17) . ?
C1 C2 1.5020(15) . ?
C2 C3 1.3865(16) . ?
C2 C7 1.3927(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.3877(16) . ?
C4 C5 1.3974(15) . ?
C4 C8 1.5083(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.3894(17) . ?
C6 C7 1.3938(16) . ?
C6 C9 1.5025(14) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.384(2) . ?
C11 C12 1.388(2) . ?
C11 C25 1.4886(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.377(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(2) . ?
C18 C19 1.390(2) . ?
C18 C27 1.483(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.375(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(2) . ?
C23 C24 1.3912(19) . ?
C23 C29 1.4862(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(2) . ?
C25 C30 1.393(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.3944(19) . ?
C27 C28 1.392(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(2) . ?
C29 C30 1.397(2) . ?
C30 H30 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 113.13(4) . 2_656 ?
O1 Co1 O5 150.93(4) . 2_556 ?
O1 Co1 O6 91.80(4) . 2_556 ?
O1 Co1 N1 89.20(5) . . ?
O1 Co1 N2 91.10(5) . 2_556 ?
O2 Co1 O5 95.92(3) 2_656 2_556 ?
O2 Co1 O6 154.95(4) 2_656 2_556 ?
O2 Co1 N1 90.47(4) 2_656 . ?
O2 Co1 N2 89.43(4) 2_656 2_556 ?
O6 Co1 O5 59.25(3) 2_556 2_556 ?
O6 Co1 N1 92.34(4) 2_556 . ?
O6 Co1 N2 87.62(4) 2_556 2_556 ?
N1 Co1 O5 89.34(4) . 2_556 ?
N2 Co1 O5 90.38(4) 2_556 2_556 ?
N2 Co1 N1 179.70(4) 2_556 . ?
O3 Co2 O3 180.00(5) 2_665 . ?
O3 Co2 O7 88.94(4) . . ?
O3 Co2 O7 91.05(4) 2_665 . ?
O3 Co2 O7 91.06(4) . 2_665 ?
O3 Co2 O7 88.94(4) 2_665 2_665 ?
O3 Co2 N3 88.79(4) 2_665 2_566 ?
O3 Co2 N3 91.21(4) . 2_566 ?
O3 Co2 N3 91.21(4) 2_665 1_654 ?
O3 Co2 N3 88.79(4) . 1_654 ?
O7 Co2 O7 180.0 . 2_665 ?
O7 Co2 N3 89.33(5) . 1_654 ?
O7 Co2 N3 90.67(5) 2_665 1_654 ?
O7 Co2 N3 90.67(5) . 2_566 ?
O7 Co2 N3 89.33(5) 2_665 2_566 ?
N3 Co2 N3 180.0 2_566 1_654 ?
C1 O1 Co1 174.44(9) . . ?
C1 O2 Co1 127.54(8) . 2_656 ?
C8 O3 Co2 130.23(9) . . ?
C9 O5 Co1 86.46(7) . 2_556 ?
C9 O6 Co1 93.86(7) . 2_556 ?
Co2 O7 H7A 111.1 . . ?
Co2 O7 H7B 110.9 . . ?
H7A O7 H7B 102.9 . . ?
C10 N1 Co1 121.06(9) . . ?
C14 N1 Co1 121.69(9) . . ?
C14 N1 C10 117.22(12) . . ?
C15 N2 Co1 124.51(10) . 2_556 ?
C15 N2 C19 117.31(13) . . ?
C19 N2 Co1 118.05(9) . 2_556 ?
C20 N3 Co2 121.14(9) . 1_456 ?
C20 N3 C24 117.84(12) . . ?
C24 N3 Co2 120.87(9) . 1_456 ?
O1 C1 O2 124.52(11) . . ?
O1 C1 C2 118.69(10) . . ?
O2 C1 C2 116.77(10) . . ?
C3 C2 C1 119.57(9) . . ?
C3 C2 C7 119.78(10) . . ?
C7 C2 C1 120.63(10) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.09(10) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.98(11) . . ?
C3 C4 C8 119.38(10) . . ?
C5 C4 C8 121.45(11) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.33(11) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 120.14(10) . . ?
C5 C6 C9 121.27(10) . . ?
C7 C6 C9 118.56(10) . . ?
C2 C7 C6 119.68(10) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O3 C8 C4 116.11(11) . . ?
O4 C8 O3 125.27(12) . . ?
O4 C8 C4 118.58(12) . . ?
O5 C9 C6 121.08(11) . . ?
O6 C9 O5 120.43(10) . . ?
O6 C9 C6 118.46(10) . . ?
N1 C10 H10 117.9 . . ?
N1 C10 C11 124.16(13) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 117.34(13) . . ?
C10 C11 C25 120.67(13) . . ?
C12 C11 C25 121.97(13) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.01(15) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.40(15) . . ?
C14 C13 H13 120.3 . . ?
N1 C14 C13 122.86(13) . . ?
N1 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
N2 C15 H15 118.6 . . ?
N2 C15 C16 122.81(15) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.55(15) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.97(15) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C27 122.47(14) . . ?
C19 C18 C17 117.22(14) . . ?
C19 C18 C27 120.27(13) . . ?
N2 C19 C18 124.11(13) . . ?
N2 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
N3 C20 H20 118.5 . . ?
N3 C20 C21 122.94(14) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.86(15) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.51(14) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 117.24(13) . . ?
C22 C23 C29 122.46(13) . . ?
C24 C23 C29 120.25(13) . . ?
N3 C24 C23 123.60(13) . . ?
N3 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C26 C25 C11 120.08(13) . . ?
C26 C25 C30 118.94(13) . . ?
C30 C25 C11 120.90(13) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.52(13) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C18 119.35(13) . . ?
C28 C27 C18 121.84(13) . . ?
C28 C27 C26 118.75(13) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.75(13) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C23 121.24(13) . . ?
C28 C29 C30 119.45(13) . . ?
C30 C29 C23 119.28(13) . . ?
C25 C30 C29 120.56(14) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 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 O2 C1 O1 -7.51(19) 2_656 . . . ?
Co1 O2 C1 C2 174.02(8) 2_656 . . . ?
Co1 O5 C9 O6 -0.42(12) 2_556 . . . ?
Co1 O5 C9 C6 177.32(11) 2_556 . . . ?
Co1 O6 C9 O5 0.45(13) 2_556 . . . ?
Co1 O6 C9 C6 -177.35(10) 2_556 . . . ?
Co1 N1 C10 C11 -178.89(12) . . . . ?
Co1 N1 C14 C13 179.12(15) . . . . ?
Co1 N2 C15 C16 -176.70(15) 2_556 . . . ?
Co1 N2 C19 C18 175.41(11) 2_556 . . . ?
Co2 O3 C8 O4 -22.5(3) . . . . ?
Co2 O3 C8 C4 154.87(9) . . . . ?
Co2 N3 C20 C21 -175.84(15) 1_456 . . . ?
Co2 N3 C24 C23 175.55(11) 1_456 . . . ?
O1 C1 C2 C3 180.00(12) . . . . ?
O1 C1 C2 C7 -2.07(18) . . . . ?
O2 C1 C2 C3 -1.44(16) . . . . ?
O2 C1 C2 C7 176.49(11) . . . . ?
N1 C10 C11 C12 -0.2(3) . . . . ?
N1 C10 C11 C25 178.30(15) . . . . ?
N2 C15 C16 C17 1.6(3) . . . . ?
N3 C20 C21 C22 0.4(3) . . . . ?
C1 C2 C3 C4 176.62(11) . . . . ?
C1 C2 C7 C6 -177.42(11) . . . . ?
C2 C3 C4 C5 1.13(19) . . . . ?
C2 C3 C4 C8 -173.97(12) . . . . ?
C3 C2 C7 C6 0.50(18) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C3 C4 C8 O3 -10.4(2) . . . . ?
C3 C4 C8 O4 167.17(16) . . . . ?
C4 C5 C6 C7 -0.69(19) . . . . ?
C4 C5 C6 C9 -178.60(12) . . . . ?
C5 C4 C8 O3 174.67(13) . . . . ?
C5 C4 C8 O4 -7.8(2) . . . . ?
C5 C6 C7 C2 0.50(19) . . . . ?
C5 C6 C9 O5 4.04(19) . . . . ?
C5 C6 C9 O6 -178.17(12) . . . . ?
C7 C2 C3 C4 -1.33(18) . . . . ?
C7 C6 C9 O5 -173.90(12) . . . . ?
C7 C6 C9 O6 3.89(18) . . . . ?
C8 C4 C5 C6 174.88(12) . . . . ?
C9 C6 C7 C2 178.46(11) . . . . ?
C10 N1 C14 C13 0.8(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C10 C11 C25 C26 -35.4(2) . . . . ?
C10 C11 C25 C30 147.88(16) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C11 C25 C26 C27 -175.37(15) . . . . ?
C11 C25 C30 C29 175.53(15) . . . . ?
C12 C11 C25 C26 143.00(18) . . . . ?
C12 C11 C25 C30 -33.7(3) . . . . ?
C12 C13 C14 N1 -0.3(3) . . . . ?
C14 N1 C10 C11 -0.6(2) . . . . ?
C15 N2 C19 C18 -0.8(2) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C17 C18 C27 177.18(18) . . . . ?
C17 C18 C19 N2 1.4(2) . . . . ?
C17 C18 C27 C26 -141.67(18) . . . . ?
C17 C18 C27 C28 35.5(2) . . . . ?
C18 C27 C28 C29 -177.95(15) . . . . ?
C19 N2 C15 C16 -0.8(2) . . . . ?
C19 C18 C27 C26 36.0(2) . . . . ?
C19 C18 C27 C28 -146.85(15) . . . . ?
C20 N3 C24 C23 0.0(2) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C21 C22 C23 C29 177.49(17) . . . . ?
C22 C23 C24 N3 0.2(2) . . . . ?
C22 C23 C29 C28 140.84(17) . . . . ?
C22 C23 C29 C30 -41.1(2) . . . . ?
C23 C29 C30 C25 -178.05(15) . . . . ?
C24 N3 C20 C21 -0.3(3) . . . . ?
C24 C23 C29 C28 -41.7(2) . . . . ?
C24 C23 C29 C30 136.38(16) . . . . ?
C25 C11 C12 C13 -177.74(18) . . . . ?
C25 C26 C27 C18 176.85(15) . . . . ?
C25 C26 C27 C28 -0.4(2) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
C26 C27 C28 C29 -0.8(2) . . . . ?
C27 C18 C19 N2 -176.34(13) . . . . ?
C27 C28 C29 C23 179.01(15) . . . . ?
C27 C28 C29 C30 0.9(2) . . . . ?
C28 C29 C30 C25 0.1(2) . . . . ?
C29 C23 C24 N3 -177.40(14) . . . . ?
C30 C25 C26 C27 1.4(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.182 0.315 -0.085 903 227 ' '

_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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2080701'
loop_
_audit_author_name
_audit_author_address
Jian-Yong
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H13 Co N2 O5'
_chemical_formula_sum            'C22 H14 Co N2 O5'
_chemical_formula_weight         445.28
_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                   27.0648(13)
_cell_length_b                   27.0648(13)
_cell_length_c                   22.965(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14568(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    2597
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.8746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4086
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92909
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.986
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_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                4482
_reflns_number_total             5677
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (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  (Sheldrick, 2015)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.040
_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)+(0.0728P)²+46.4323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1585
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C16(H16), C19(H19), C13(H13), C17(H17), C9(H9), C22(H22), C15(H15),
 C10(H10), C12(H12), C7(H7), C3(H3), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_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 0.66610(2) 0.81012(2) 0.41956(2) 0.04623(19) Uani 1 1 d . . . . .
O3 O 0.58946(13) 0.59716(12) 0.13330(14) 0.0727(8) Uani 1 1 d . . . . .
O1 O 0.67029(11) 0.77614(10) 0.34328(13) 0.0642(7) Uani 1 1 d . . . . .
O4 O 0.52853(12) 0.52120(11) 0.18077(15) 0.0746(8) Uani 1 1 d . . . . .
O2 O 0.66362(10) 0.77914(10) 0.24811(12) 0.0566(6) Uani 1 1 d . . . . .
O5 O 0.6114(4) 0.5718(2) 0.3856(2) 0.233(4) Uani 1 1 d . . . . .
N1 N 0.75813(11) 0.85963(12) 0.42168(15) 0.0551(8) Uani 1 1 d . . . . .
N2 N 0.57503(11) 0.76794(11) 0.41685(15) 0.0544(8) Uani 1 1 d . . . . .
C20 C 0.54892(15) 0.79234(16) 0.4425(2) 0.0701(12) Uani 1 1 d . . . . .
H20 H 0.571070 0.827191 0.461039 0.084 Uiso 1 1 calc R U . . .
C16 C 0.54130(14) 0.71796(14) 0.3905(2) 0.0645(11) Uani 1 1 d . . . . .
H16 H 0.558528 0.699686 0.372469 0.077 Uiso 1 1 calc R U . . .
C19 C 0.49030(15) 0.76855(16) 0.4430(2) 0.0709(12) Uani 1 1 d . . . . .
H19 H 0.473975 0.787035 0.462416 0.085 Uiso 1 1 calc R U . . .
C13 C 0.78501(14) 0.90890(15) 0.45163(18) 0.0590(10) Uani 1 1 d . . . . .
H13 H 0.763159 0.919972 0.473321 0.071 Uiso 1 1 calc R U . . .
C17 C 0.48321(14) 0.69216(15) 0.3885(2) 0.0633(11) Uani 1 1 d . . . . .
H17 H 0.462088 0.657497 0.369331 0.076 Uiso 1 1 calc R U . . .
C9 C 0.79124(14) 0.84502(15) 0.3912(2) 0.0629(11) Uani 1 1 d . . . . .
H9 H 0.773670 0.811244 0.369956 0.076 Uiso 1 1 calc R U . . .
C22 C 0.36781(13) 0.72580(14) 0.4142(2) 0.0581(10) Uani 1 1 d . . . . .
H22 H 0.390875 0.765292 0.414136 0.070 Uiso 1 1 calc R U . . .
C15 C 0.97554(13) 0.94125(13) 0.41935(17) 0.0523(9) Uani 1 1 d . . . . .
H15 H 0.959077 0.901755 0.419335 0.063 Uiso 1 1 calc R U . . .
C21 C 0.39273(13) 0.69131(13) 0.41427(19) 0.0551(10) Uani 1 1 d . . . . .
C8 C 0.56920(16) 0.57180(16) 0.1799(2) 0.0621(11) Uani 1 1 d . . . . .
C10 C 0.84978(14) 0.87745(15) 0.3897(2) 0.0624(10) Uani 1 1 d . . . . .
H10 H 0.870894 0.865193 0.368455 0.075 Uiso 1 1 calc R U . . .
C12 C 0.84351(13) 0.94374(14) 0.45162(19) 0.0568(10) Uani 1 1 d . . . . .
H12 H 0.860158 0.977514 0.472877 0.068 Uiso 1 1 calc R U . . .
C6 C 0.59345(16) 0.60193(15) 0.2369(2) 0.0624(10) Uani 1 1 d . . . . .
C2 C 0.63720(15) 0.68988(13) 0.29097(17) 0.0515(9) Uani 1 1 d . . . . .
C18 C 0.45597(13) 0.71766(13) 0.41506(18) 0.0545(9) Uani 1 1 d . . . . .
C14 C 0.94069(12) 0.96544(13) 0.41936(17) 0.0489(8) Uani 1 1 d . . . . .
C1 C 0.65849(12) 0.75278(13) 0.29465(18) 0.0475(8) Uani 1 1 d . . . . .
C11 C 0.87730(13) 0.92873(13) 0.42030(17) 0.0493(8) Uani 1 1 d . . . . .
C7 C 0.61655(14) 0.66122(14) 0.23881(17) 0.0520(9) Uani 1 1 d . . . . .
H7 H 0.618004 0.681158 0.205266 0.062 Uiso 1 1 calc R U . . .
C3 C 0.6358(2) 0.66062(18) 0.3412(2) 0.0797(13) Uani 1 1 d . . . . .
H3 H 0.649484 0.679765 0.376303 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5921(3) 0.57379(18) 0.2860(3) 0.1028(19) Uani 1 1 d . . . . .
H5 H 0.576068 0.534371 0.284494 0.123 Uiso 1 1 calc R U . . .
C4 C 0.6132(3) 0.6010(2) 0.3375(3) 0.113(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.199(3) 6_565 ?
Co1 O1 2.008(3) . ?
Co1 O4 2.178(3) 6_565 ?
Co1 O2 2.048(2) 16_665 ?
Co1 N1 2.160(3) . ?
Co1 N2 2.137(3) . ?
Co1 C8 2.508(4) 6_565 ?
O3 C8 1.242(5) . ?
O1 C1 1.244(4) . ?
O4 C8 1.257(4) . ?
O2 C1 1.254(4) . ?
O5 C4 1.345(6) . ?
N1 C13 1.346(4) . ?
N1 C9 1.343(5) . ?
N2 C20 1.323(5) . ?
N2 C16 1.339(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.376(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(4) 2_665 ?
C22 C21 1.398(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.391(4) . ?
C15 C14 1.389(4) 2_765 ?
C21 C18 1.489(4) . ?
C8 C6 1.507(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(5) . ?
C6 C7 1.401(5) . ?
C6 C5 1.351(6) . ?
C2 C1 1.502(4) . ?
C2 C7 1.384(5) . ?
C2 C3 1.389(6) . ?
C14 C11 1.492(4) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.414(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.359(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
O3 Co1 C8 29.66(11) 6_565 6_565 ?
O1 Co1 O3 90.20(12) . 6_565 ?
O1 Co1 O4 149.52(11) . 6_565 ?
O1 Co1 O2 118.29(11) . 16_665 ?
O1 Co1 N1 89.55(11) . . ?
O1 Co1 N2 92.53(12) . . ?
O1 Co1 C8 119.83(13) . 6_565 ?
O4 Co1 O3 59.70(11) 6_565 6_565 ?
O4 Co1 C8 30.07(12) 6_565 6_565 ?
O2 Co1 O3 150.15(12) 16_665 6_565 ?
O2 Co1 O4 92.18(11) 16_665 6_565 ?
O2 Co1 N1 85.13(10) 16_665 . ?
O2 Co1 N2 89.92(10) 16_665 . ?
O2 Co1 C8 121.40(13) 16_665 6_565 ?
N1 Co1 O3 86.49(11) . 6_565 ?
N1 Co1 O4 92.94(12) . 6_565 ?
N1 Co1 C8 88.48(12) . 6_565 ?
N2 Co1 O3 98.00(11) . 6_565 ?
N2 Co1 O4 87.55(12) . 6_565 ?
N2 Co1 N1 175.04(10) . . ?
N2 Co1 C8 94.38(12) . 6_565 ?
C8 O3 Co1 89.1(2) . 8_654 ?
C1 O1 Co1 163.2(2) . . ?
C8 O4 Co1 89.7(3) . 8_654 ?
C1 O2 Co1 121.8(2) . 16_665 ?
C13 N1 Co1 120.7(2) . . ?
C9 N1 Co1 122.5(2) . . ?
C9 N1 C13 116.6(3) . . ?
C20 N2 Co1 118.8(2) . . ?
C20 N2 C16 116.1(3) . . ?
C16 N2 Co1 125.1(2) . . ?
N2 C20 H20 118.4 . . ?
N2 C20 C19 123.2(4) . . ?
C19 C20 H20 118.4 . . ?
N2 C16 H16 117.9 . . ?
N2 C16 C17 124.1(3) . . ?
C17 C16 H16 117.9 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
N1 C13 H13 118.5 . . ?
N1 C13 C12 123.0(3) . . ?
C12 C13 H13 118.5 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
N1 C9 H9 118.3 . . ?
N1 C9 C10 123.4(3) . . ?
C10 C9 H9 118.3 . . ?
C21 C22 H22 119.8 2_665 . ?
C21 C22 H22 119.8 . . ?
C21 C22 C21 120.5(3) 2_665 . ?
C14 C15 H15 119.5 2_765 . ?
C14 C15 H15 119.5 . . ?
C14 C15 C14 120.9(3) 2_765 . ?
C22 C21 C22 119.5(3) 3_565 . ?
C22 C21 C18 120.3(3) 3_565 . ?
C22 C21 C18 120.2(3) . . ?
O3 C8 Co1 61.2(2) . 8_654 ?
O3 C8 O4 121.3(4) . . ?
O3 C8 C6 119.8(3) . . ?
O4 C8 Co1 60.2(2) . 8_654 ?
O4 C8 C6 118.9(4) . . ?
C6 C8 Co1 176.1(3) . 8_654 ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C7 C6 C8 118.1(4) . . ?
C5 C6 C8 122.5(4) . . ?
C5 C6 C7 119.3(4) . . ?
C7 C2 C1 120.2(3) . . ?
C7 C2 C3 120.7(3) . . ?
C3 C2 C1 119.0(3) . . ?
C19 C18 C17 116.4(3) . . ?
C19 C18 C21 121.6(3) . . ?
C17 C18 C21 122.0(3) . . ?
C15 C14 C15 119.1(3) 3_675 . ?
C15 C14 C11 120.7(3) . . ?
C15 C14 C11 120.2(3) 3_675 . ?
O1 C1 O2 123.3(3) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 C2 117.9(3) . . ?
C10 C11 C14 121.3(3) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C14 121.6(3) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 C6 119.5(4) . . ?
C2 C7 H7 120.2 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.3(4) . . ?
C4 C3 H3 120.8 . . ?
C6 C5 H5 118.8 . . ?
C6 C5 C4 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
O5 C4 C3 119.2(5) . . ?
O5 C4 C5 121.1(5) . . ?
C5 C4 C3 119.6(4) . . ?

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 O3 C8 O4 4.1(4) 8_654 . . . ?
Co1 O3 C8 C6 -175.7(3) 8_654 . . . ?
Co1 O1 C1 O2 83.6(9) . . . . ?
Co1 O1 C1 C2 -96.6(9) . . . . ?
Co1 O4 C8 O3 -4.2(4) 8_654 . . . ?
Co1 O4 C8 C6 175.7(3) 8_654 . . . ?
Co1 O2 C1 O1 -19.9(4) 16_665 . . . ?
Co1 O2 C1 C2 160.3(2) 16_665 . . . ?
Co1 N1 C13 C12 -176.1(3) . . . . ?
Co1 N1 C9 C10 176.7(3) . . . . ?
Co1 N2 C20 C19 179.9(4) . . . . ?
Co1 N2 C16 C17 -178.9(3) . . . . ?
O3 C8 C6 C7 30.3(5) . . . . ?
O3 C8 C6 C5 -151.7(5) . . . . ?
O4 C8 C6 C7 -149.5(4) . . . . ?
O4 C8 C6 C5 28.4(6) . . . . ?
N1 C13 C12 C11 -0.3(6) . . . . ?
N1 C9 C10 C11 -1.1(7) . . . . ?
N2 C20 C19 C18 -1.4(8) . . . . ?
N2 C16 C17 C18 -0.4(7) . . . . ?
C20 N2 C16 C17 0.6(6) . . . . ?
C20 C19 C18 C17 1.5(7) . . . . ?
C20 C19 C18 C21 -179.2(4) . . . . ?
C16 N2 C20 C19 0.3(7) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C16 C17 C18 C21 -179.9(4) . . . . ?
C13 N1 C9 C10 0.3(6) . . . . ?
C13 C12 C11 C10 -0.4(6) . . . . ?
C13 C12 C11 C14 180.0(4) . . . . ?
C9 N1 C13 C12 0.4(6) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C9 C10 C11 C14 -179.4(4) . . . . ?
C22 C21 C18 C19 32.4(6) . . . . ?
C22 C21 C18 C19 -146.9(4) 3_565 . . . ?
C22 C21 C18 C17 32.3(6) 3_565 . . . ?
C22 C21 C18 C17 -148.4(4) . . . . ?
C15 C14 C11 C10 -37.3(6) . . . . ?
C15 C14 C11 C10 143.7(4) 3_675 . . . ?
C15 C14 C11 C12 -36.8(6) 3_675 . . . ?
C15 C14 C11 C12 142.3(4) . . . . ?
C21 C22 C21 C22 0.2(9) 2_665 . . 3_565 ?
C21 C22 C21 C18 -179.1(3) 2_665 . . . ?
C8 C6 C7 C2 177.6(3) . . . . ?
C8 C6 C5 C4 -179.0(6) . . . . ?
C6 C5 C4 O5 -179.7(7) . . . . ?
C6 C5 C4 C3 2.2(11) . . . . ?
C2 C3 C4 O5 -179.9(7) . . . . ?
C2 C3 C4 C5 -1.8(10) . . . . ?
C14 C15 C14 C15 0.0(8) 2_765 . . 3_675 ?
C14 C15 C14 C11 -179.0(3) 2_765 . . . ?
C1 C2 C7 C6 -175.9(3) . . . . ?
C1 C2 C3 C4 177.1(5) . . . . ?
C7 C6 C5 C4 -1.1(9) . . . . ?
C7 C2 C1 O1 171.4(3) . . . . ?
C7 C2 C1 O2 -8.9(5) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
C3 C2 C1 O1 -5.3(5) . . . . ?
C3 C2 C1 O2 174.4(4) . . . . ?
C3 C2 C7 C6 0.7(6) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 -0.008 -0.006 -0.002 7380 2176 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
