# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2529850'
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_audit_creation_date             2026-02-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 Co N5 O6'
_chemical_formula_sum            'C21 H15 Co N5 O6'
_chemical_formula_weight         492.31
_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      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                   11.5665(9)
_cell_length_b                   14.0305(9)
_cell_length_c                   13.2812(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.648(4)
_cell_angle_gamma                90
_cell_volume                     2029.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.897
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30029
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.765
_diffrn_reflns_theta_min         2.367
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2120
_reflns_number_total             2361
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.077
_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)+(0.0259P)²+1.8662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0688
_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:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C1(H1), C11(H11)
;
_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 0.500000 0.62598(2) 0.750000 0.02905(10) Uani 1 2 d S T P . .
O1 O 0.60676(14) 0.61828(9) 0.63249(11) 0.0538(3) Uani 1 1 d . . . . .
O2 O 0.57103(16) 0.75008(11) 0.69040(13) 0.0658(4) Uani 1 1 d . . . . .
O3 O 0.68200(14) 0.74652(12) 0.58715(13) 0.0667(4) Uani 1 1 d . . . . .
N2 N 0.17235(12) -0.11353(9) 0.38257(10) 0.0338(3) Uani 1 1 d . . . . .
N1 N 0.500000 0.47334(12) 0.750000 0.0325(4) Uani 1 2 d S T P . .
N3 N 0.62331(13) 0.70664(11) 0.63550(11) 0.0402(3) Uani 1 1 d . . . . .
C2 C 0.18529(15) -0.14386(11) 0.48132(13) 0.0355(3) Uani 1 1 d . . . . .
H2 H 0.134013 -0.192418 0.488744 0.043 Uiso 1 1 calc R U . . .
C3 C 0.48583(17) 0.32521(11) 0.65757(13) 0.0390(4) Uani 1 1 d . . . . .
H3 H 0.475600 0.293783 0.593492 0.047 Uiso 1 1 calc R U . . .
C4 C 0.42785(13) 0.01824(10) 0.65994(11) 0.0291(3) Uani 1 1 d . . . . .
C5 C 0.33646(14) -0.00344(12) 0.46168(12) 0.0352(3) Uani 1 1 d . . . . .
H5 H 0.387215 0.044493 0.451908 0.042 Uiso 1 1 calc R U . . .
C6 C 0.34553(14) -0.03226(10) 0.56430(12) 0.0301(3) Uani 1 1 d . . . . .
C7 C 0.27068(15) -0.10705(11) 0.57306(12) 0.0354(3) Uani 1 1 d . . . . .
H7 H 0.277863 -0.132064 0.639742 0.043 Uiso 1 1 calc R U . . .
C8 C 0.500000 -0.03147(15) 0.750000 0.0308(4) Uani 1 2 d S T P . .
H8 H 0.499999 -0.097759 0.750002 0.037 Uiso 1 2 calc R U P . .
C9 C 0.25158(15) -0.04650(12) 0.37447(13) 0.0381(4) Uani 1 1 d . . . . .
H9 H 0.249153 -0.028102 0.306517 0.046 Uiso 1 1 calc R U . . .
C1 C 0.42969(14) 0.11745(10) 0.65963(12) 0.0315(3) Uani 1 1 d . . . . .
H1 H 0.383644 0.150516 0.598639 0.038 Uiso 1 1 calc R U . . .
C11 C 0.48696(17) 0.42322(11) 0.66104(13) 0.0382(4) Uani 1 1 d . . . . .
H11 H 0.478201 0.456413 0.598290 0.046 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.16751(14) 0.750000 0.0302(4) Uani 1 2 d S T P . .
C13 C 0.500000 0.27335(15) 0.750000 0.0309(4) Uani 1 2 d S T 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 2.2953(15) . ?
Co1 O1 2.2953(15) 2_656 ?
Co1 O2 2.1842(16) . ?
Co1 O2 2.1842(16) 2_656 ?
Co1 N2 2.1781(12) 8_556 ?
Co1 N2 2.1781(12) 7_556 ?
Co1 N1 2.1416(18) . ?
O1 N3 1.2531(19) . ?
O2 N3 1.251(2) . ?
O3 N3 1.216(2) . ?
N2 C2 1.339(2) . ?
N2 C9 1.342(2) . ?
N1 C11 1.3392(18) 2_656 ?
N1 C11 1.3392(18) . ?
C2 H2 0.9300 . ?
C2 C7 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C11 1.376(2) . ?
C3 C13 1.3885(19) . ?
C4 C6 1.4861(19) . ?
C4 C8 1.3937(17) . ?
C4 C1 1.392(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(2) . ?
C5 C9 1.381(2) . ?
C6 C7 1.390(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C1 C12 1.3925(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.485(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 174.60(7) 2_656 . ?
O2 Co1 O1 55.75(5) . . ?
O2 Co1 O1 129.63(5) 2_656 . ?
O2 Co1 O1 55.75(5) 2_656 2_656 ?
O2 Co1 O1 129.63(5) . 2_656 ?
O2 Co1 O2 74.27(8) 2_656 . ?
N2 Co1 O1 90.11(5) 7_556 . ?
N2 Co1 O1 90.11(5) 8_556 2_656 ?
N2 Co1 O1 89.45(5) 8_556 . ?
N2 Co1 O1 89.45(5) 7_556 2_656 ?
N2 Co1 O2 90.19(6) 8_556 . ?
N2 Co1 O2 90.19(6) 7_556 2_656 ?
N2 Co1 O2 97.15(6) 8_556 2_656 ?
N2 Co1 O2 97.15(6) 7_556 . ?
N2 Co1 N2 170.80(7) 7_556 8_556 ?
N1 Co1 O1 87.30(3) . 2_656 ?
N1 Co1 O1 87.30(3) . . ?
N1 Co1 O2 142.86(4) . 2_656 ?
N1 Co1 O2 142.86(4) . . ?
N1 Co1 N2 85.40(3) . 8_556 ?
N1 Co1 N2 85.40(3) . 7_556 ?
N3 O1 Co1 92.46(10) . . ?
N3 O2 Co1 97.89(11) . . ?
C2 N2 Co1 122.47(11) . 7_556 ?
C2 N2 C9 116.54(13) . . ?
C9 N2 Co1 117.09(10) . 7_556 ?
C11 N1 Co1 121.68(9) 2_656 . ?
C11 N1 Co1 121.68(9) . . ?
C11 N1 C11 116.65(18) . 2_656 ?
O2 N3 O1 113.71(15) . . ?
O3 N3 O1 122.99(17) . . ?
O3 N3 O2 123.27(17) . . ?
N2 C2 H2 118.1 . . ?
N2 C2 C7 123.72(15) . . ?
C7 C2 H2 118.1 . . ?
C11 C3 H3 120.1 . . ?
C11 C3 C13 119.81(15) . . ?
C13 C3 H3 120.1 . . ?
C8 C4 C6 121.44(14) . . ?
C1 C4 C6 118.70(13) . . ?
C1 C4 C8 119.84(14) . . ?
C6 C5 H5 120.2 . . ?
C9 C5 H5 120.2 . . ?
C9 C5 C6 119.52(15) . . ?
C5 C6 C4 120.94(14) . . ?
C7 C6 C4 121.77(14) . . ?
C7 C6 C5 117.23(14) . . ?
C2 C7 C6 119.21(15) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C4 C8 C4 119.94(19) 2_656 . ?
C4 C8 H8 120.0 2_656 . ?
C4 C8 H8 120.0 . . ?
N2 C9 C5 123.47(15) . . ?
N2 C9 H9 118.3 . . ?
C5 C9 H9 118.3 . . ?
C4 C1 H1 119.8 . . ?
C4 C1 C12 120.46(14) . . ?
C12 C1 H1 119.8 . . ?
N1 C11 C3 123.46(15) . . ?
N1 C11 H11 118.3 . . ?
C3 C11 H11 118.3 . . ?
C1 C12 C1 119.41(19) . 2_656 ?
C1 C12 C13 120.30(9) 2_656 . ?
C1 C12 C13 120.29(9) . . ?
C3 C13 C3 116.8(2) 2_656 . ?
C3 C13 C12 121.60(10) . . ?
C3 C13 C12 121.60(10) 2_656 . ?

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 N3 O2 -4.08(15) . . . . ?
Co1 O1 N3 O3 177.80(15) . . . . ?
Co1 O2 N3 O1 4.32(16) . . . . ?
Co1 O2 N3 O3 -177.56(14) . . . . ?
Co1 N2 C2 C7 -154.11(13) 7_556 . . . ?
Co1 N2 C9 C5 152.98(14) 7_556 . . . ?
Co1 N1 C11 C3 -179.65(13) . . . . ?
N2 C2 C7 C6 2.2(3) . . . . ?
C2 N2 C9 C5 -5.4(2) . . . . ?
C4 C6 C7 C2 172.28(15) . . . . ?
C4 C1 C12 C1 1.08(11) . . . 2_656 ?
C4 C1 C12 C13 -178.92(11) . . . . ?
C5 C6 C7 C2 -4.9(2) . . . . ?
C6 C4 C8 C4 -177.22(16) . . . 2_656 ?
C6 C4 C1 C12 176.18(12) . . . . ?
C6 C5 C9 N2 2.6(3) . . . . ?
C8 C4 C6 C5 -138.03(14) . . . . ?
C8 C4 C6 C7 44.9(2) . . . . ?
C8 C4 C1 C12 -2.2(2) . . . . ?
C9 N2 C2 C7 3.0(2) . . . . ?
C9 C5 C6 C4 -174.50(15) . . . . ?
C9 C5 C6 C7 2.7(2) . . . . ?
C1 C4 C6 C5 43.7(2) . . . . ?
C1 C4 C6 C7 -133.45(16) . . . . ?
C1 C4 C8 C4 1.07(11) . . . 2_656 ?
C1 C12 C13 C3 -32.07(12) . . . . ?
C1 C12 C13 C3 147.93(12) . . . 2_656 ?
C1 C12 C13 C3 -32.07(12) 2_656 . . 2_656 ?
C1 C12 C13 C3 147.93(12) 2_656 . . . ?
C11 N1 C11 C3 0.35(13) 2_656 . . . ?
C11 C3 C13 C3 0.33(12) . . . 2_656 ?
C11 C3 C13 C12 -179.68(12) . . . . ?
C13 C3 C11 N1 -0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2529851'
_audit_update_record             
;
2026-02-08 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_audit_creation_date             2025-11-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 Co N5 O6'
_chemical_formula_sum            'C21 H15 Co N5 O6'
_chemical_formula_weight         492.31
_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      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                   11.680(2)
_cell_length_b                   14.068(3)
_cell_length_c                   13.278(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.880(6)
_cell_angle_gamma                90
_cell_volume                     2051.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8178
_cell_measurement_temperature    400.00
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.888
_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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23896
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      400.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1787
_reflns_number_total             2095
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.045
_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)+(0.0516P)²+1.3601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0971
_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:
 C6(H6), C8(H8), C12(H12), C7(H7), C2(H2), C9(H9), C5(H5), C11(H11)
;
_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 0.5000 0.62371(3) 0.7500 0.04177(16) Uani 1 2 d S T P . .
N2 N 0.17196(17) -0.11177(12) 0.38283(14) 0.0479(4) Uani 1 1 d . . . . .
N1 N 0.5000 0.47201(17) 0.7500 0.0463(6) Uani 1 2 d S T P . .
N3 N 0.62234(19) 0.70743(16) 0.63709(16) 0.0588(5) Uani 1 1 d . . . . .
O1 O 0.6051(2) 0.62099(14) 0.63364(17) 0.0774(6) Uani 1 1 d . . . . .
C1 C 0.34577(18) -0.03196(14) 0.56438(16) 0.0417(4) Uani 1 1 d . . . . .
C4 C 0.42807(18) 0.01854(14) 0.65980(15) 0.0409(4) Uani 1 1 d . . . . .
C6 C 0.42987(19) 0.11710(14) 0.65984(17) 0.0441(5) Uani 1 1 d . . . . .
H6 H 0.3837 0.1501 0.5989 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2716(2) -0.10571(15) 0.57310(18) 0.0500(5) Uani 1 1 d . . . . .
H8 H 0.2792 -0.1306 0.6400 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5000 0.2728(2) 0.7500 0.0431(6) Uani 1 2 d S T P . .
C12 C 0.5000 -0.0310(2) 0.7500 0.0434(6) Uani 1 2 d S T P . .
H12 H 0.5000 -0.0971 0.7500 0.052 Uiso 1 2 calc R U P . .
O3 O 0.6809(2) 0.74733(19) 0.5894(2) 0.1026(8) Uani 1 1 d . . . . .
C3 C 0.5000 0.1672(2) 0.7500 0.0432(6) Uani 1 2 d S T P . .
O2 O 0.5701(3) 0.74913(16) 0.6912(2) 0.0976(7) Uani 1 1 d . . . . .
C7 C 0.1860(2) -0.14223(15) 0.48186(17) 0.0498(5) Uani 1 1 d . . . . .
H7 H 0.1354 -0.1906 0.4896 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3360(2) -0.00323(17) 0.46179(16) 0.0491(5) Uani 1 1 d . . . . .
H2 H 0.3865 0.0443 0.4518 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2507(2) -0.04574(17) 0.37476(17) 0.0527(6) Uani 1 1 d . . . . .
H9 H 0.2478 -0.0274 0.3066 0.063 Uiso 1 1 calc R U . . .
C5 C 0.4877(2) 0.42150(16) 0.66145(18) 0.0529(6) Uani 1 1 d . . . . .
H5 H 0.4795 0.4544 0.5986 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4867(2) 0.32431(16) 0.65820(18) 0.0543(6) Uani 1 1 d . . . . .
H11 H 0.4771 0.2929 0.5942 0.065 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 N2 2.1826(17) 7_556 ?
Co1 N2 2.1826(17) 8_556 ?
Co1 N1 2.134(2) . ?
Co1 O1 2.277(2) 2_656 ?
Co1 O1 2.277(2) . ?
Co1 O2 2.197(3) . ?
Co1 O2 2.197(3) 2_656 ?
N2 Co1 2.1826(17) 7_556 ?
N2 C7 1.339(3) . ?
N2 C9 1.337(3) . ?
N1 C5 1.339(3) 2_656 ?
N1 C5 1.339(3) . ?
N3 O1 1.231(3) . ?
N3 O3 1.215(3) . ?
N3 O2 1.237(3) . ?
C1 C4 1.485(3) . ?
C1 C8 1.381(3) . ?
C1 C2 1.388(3) . ?
C4 C6 1.387(3) . ?
C4 C12 1.393(2) . ?
C6 H6 0.9300 . ?
C6 C3 1.390(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.381(3) . ?
C10 C3 1.487(4) . ?
C10 C11 1.380(3) 2_656 ?
C10 C11 1.380(3) . ?
C12 C4 1.393(2) 2_656 ?
C12 H12 0.9300 . ?
C3 C6 1.390(2) 2_656 ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C2 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C5 C11 1.368(3) . ?
C11 H11 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
N2 Co1 N2 171.17(9) 7_556 8_556 ?
N2 Co1 O1 90.62(8) 8_556 2_656 ?
N2 Co1 O1 90.62(8) 7_556 . ?
N2 Co1 O1 89.23(8) 8_556 . ?
N2 Co1 O1 89.23(8) 7_556 2_656 ?
N2 Co1 O2 97.27(9) 8_556 2_656 ?
N2 Co1 O2 89.83(9) 8_556 . ?
N2 Co1 O2 89.83(9) 7_556 2_656 ?
N2 Co1 O2 97.27(9) 7_556 . ?
N1 Co1 N2 85.59(5) . 7_556 ?
N1 Co1 N2 85.59(5) . 8_556 ?
N1 Co1 O1 89.04(5) . . ?
N1 Co1 O1 89.04(5) . 2_656 ?
N1 Co1 O2 143.42(6) . . ?
N1 Co1 O2 143.42(6) . 2_656 ?
O1 Co1 O1 178.07(10) . 2_656 ?
O2 Co1 O1 127.34(8) . 2_656 ?
O2 Co1 O1 54.58(8) 2_656 2_656 ?
O2 Co1 O1 127.34(8) 2_656 . ?
O2 Co1 O1 54.58(8) . . ?
O2 Co1 O2 73.16(13) 2_656 . ?
C7 N2 Co1 122.75(16) . 7_556 ?
C9 N2 Co1 117.24(14) . 7_556 ?
C9 N2 C7 116.30(18) . . ?
C5 N1 Co1 122.04(13) . . ?
C5 N1 Co1 122.05(13) 2_656 . ?
C5 N1 C5 115.9(3) 2_656 . ?
O1 N3 O2 112.6(2) . . ?
O3 N3 O1 123.4(3) . . ?
O3 N3 O2 124.0(3) . . ?
N3 O1 Co1 94.42(16) . . ?
C8 C1 C4 122.01(19) . . ?
C8 C1 C2 117.15(18) . . ?
C2 C1 C4 120.76(19) . . ?
C6 C4 C1 118.94(17) . . ?
C6 C4 C12 119.68(18) . . ?
C12 C4 C1 121.35(19) . . ?
C4 C6 H6 119.6 . . ?
C4 C6 C3 120.74(19) . . ?
C3 C6 H6 119.6 . . ?
C1 C8 H8 120.2 . . ?
C7 C8 C1 119.6(2) . . ?
C7 C8 H8 120.2 . . ?
C11 C10 C3 121.64(13) 2_656 . ?
C11 C10 C3 121.63(13) . . ?
C11 C10 C11 116.7(3) 2_656 . ?
C4 C12 C4 120.0(3) . 2_656 ?
C4 C12 H12 120.0 2_656 . ?
C4 C12 H12 120.0 . . ?
C6 C3 C6 119.1(3) . 2_656 ?
C6 C3 C10 120.43(13) . . ?
C6 C3 C10 120.43(13) 2_656 . ?
N3 O2 Co1 98.20(17) . . ?
N2 C7 C8 123.6(2) . . ?
N2 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C1 C2 H2 120.3 . . ?
C9 C2 C1 119.4(2) . . ?
C9 C2 H2 120.3 . . ?
N2 C9 C2 123.7(2) . . ?
N2 C9 H9 118.2 . . ?
C2 C9 H9 118.2 . . ?
N1 C5 H5 118.1 . . ?
N1 C5 C11 123.7(2) . . ?
C11 C5 H5 118.1 . . ?
C10 C11 H11 120.0 . . ?
C5 C11 C10 120.0(2) . . ?
C5 C11 H11 120.0 . . ?

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 N2 C7 C8 -154.22(19) 7_556 . . . ?
Co1 N2 C9 C2 153.2(2) 7_556 . . . ?
Co1 N1 C5 C11 -179.68(19) . . . . ?
N1 C5 C11 C10 -0.6(4) . . . . ?
O1 N3 O2 Co1 5.0(2) . . . . ?
C1 C4 C6 C3 176.06(17) . . . . ?
C1 C4 C12 C4 -176.9(2) . . . 2_656 ?
C1 C8 C7 N2 1.8(4) . . . . ?
C1 C2 C9 N2 2.6(4) . . . . ?
C4 C1 C8 C7 171.9(2) . . . . ?
C4 C1 C2 C9 -174.0(2) . . . . ?
C4 C6 C3 C6 0.94(15) . . . 2_656 ?
C4 C6 C3 C10 -179.06(15) . . . . ?
C6 C4 C12 C4 0.92(15) . . . 2_656 ?
C8 C1 C4 C6 -132.8(2) . . . . ?
C8 C1 C4 C12 45.1(3) . . . . ?
C8 C1 C2 C9 2.8(3) . . . . ?
C12 C4 C6 C3 -1.9(3) . . . . ?
O3 N3 O1 Co1 177.6(2) . . . . ?
O3 N3 O2 Co1 -177.4(2) . . . . ?
C3 C10 C11 C5 -179.70(17) . . . . ?
O2 N3 O1 Co1 -4.7(2) . . . . ?
C7 N2 C9 C2 -5.7(3) . . . . ?
C2 C1 C4 C6 43.9(3) . . . . ?
C2 C1 C4 C12 -138.26(19) . . . . ?
C2 C1 C8 C7 -4.9(3) . . . . ?
C9 N2 C7 C8 3.4(3) . . . . ?
C5 N1 C5 C11 0.32(19) 2_656 . . . ?
C11 C10 C3 C6 -32.85(17) . . . . ?
C11 C10 C3 C6 -32.86(17) 2_656 . . 2_656 ?
C11 C10 C3 C6 147.15(17) 2_656 . . . ?
C11 C10 C3 C6 147.14(17) . . . 2_656 ?
C11 C10 C11 C5 0.30(17) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
