# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_C-1
_database_code_depnum_ccdc_archive 'CCDC 2320472'
loop_
_audit_author_name
_audit_author_address
'Subash Ch Sahoo'
;Panjab University
India
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C9 H6 N O4), Co H15 N6 O2, 2(H2 O)'
_chemical_formula_sum            'C18 H31 Co N8 O12'
_chemical_compound_source        synthesized
_chemical_formula_weight         610.44
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'Co C H N O'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2165(3)
_cell_length_b                   6.20030(11)
_cell_length_c                   28.4449(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.0239(18)
_cell_angle_gamma                90
_cell_volume                     2505.75(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2720
_cell_measurement_theta_min      3.3570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.348
_diffrn_reflns_theta_min         3.251
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -55.00   0.50    5.00    --   -9.95 169.00 -44.00   50
  2  ω    -52.00   5.00   0.50    5.00    --   -9.95 115.00 171.00  114
  3  ω     12.00  52.00   0.50    5.00    --   10.22-115.00  82.00   80
  4  ω     31.00  57.00   0.50    5.00    --   10.22-169.00 -61.00   52
  5  ω    -19.00  52.00   0.50    5.00    --   -9.95  38.00 -30.00  142
  6  ω     19.00  53.00   0.50    5.00    --   -9.95  57.00   0.00   68
  7  ω    -22.00  60.00   0.50    5.00    --   -9.95  19.00  90.00  164
  8  ω    -17.00   9.00   0.50    5.00    --   -9.95  57.00   0.00   52
  9  ω     -9.00  50.00   0.50    5.00    --   -9.95  38.00   0.00  118
 10  ω    -58.00 -33.00   0.50    5.00    --   -9.95 125.00  90.00   50
 11  ω    -20.00   5.00   0.50    5.00    --   -9.95  38.00 120.00   50
 12  ω     17.00  51.00   0.50    5.00    --   -9.95  38.00 120.00   68
 13  ω    -56.00 -22.00   0.50    5.00    --   -9.95 125.00 -60.00   68
 14  ω    -44.00 -19.00   0.50    5.00    --   -9.95 125.00-120.00   50
 15  ω      5.00  54.00   0.50    5.00    --   10.22-125.00 -60.00   98
 16  ω    -37.00  -6.00   0.50    5.00    --   10.22 128.00 135.90   62
 17  ω    -31.00   1.00   0.50    5.00    --   10.22 118.00 -25.06   64
 18  ω     -8.00  74.00   0.50    5.00    --   10.22  57.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0386677000
_diffrn_orient_matrix_UB_12      0.0097751000
_diffrn_orient_matrix_UB_13      0.0149403000
_diffrn_orient_matrix_UB_21      -0.0315311000
_diffrn_orient_matrix_UB_22      -0.0168621000
_diffrn_orient_matrix_UB_23      -0.0195386000
_diffrn_orient_matrix_UB_31      0.0013872000
_diffrn_orient_matrix_UB_32      -0.1127260000
_diffrn_orient_matrix_UB_33      0.0042282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4948
_reflns_number_total             5424
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.163
_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)+14.1336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 C16, C17
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C17A, C16A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
2. Others
 Fixed Sof: C17(0.8) H17(0.8) C16(0.8) H16(0.8) C16A(0.2) H16A(0.2) C17A(0.2)
 H17A(0.2)
3.a Free rotating group:
 O11(H11A,H11B), O12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C5(H5), C2(H2), C8(H8), C11(H11), C15(H15), C12(H12),
 C17(H17), C16(H16), C14(H14), C16A(H16A), C17A(H17A)
3.c Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N6(H6A,H6B,H6C), N5(H5A,H5B,H5C), N2(H2A,H2B,H2C), N3(H3A,
 H3B,H3C)
;
_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 0.52552(3) 0.17500(8) 0.74592(2) 0.01090(12) Uani 1 1 d . . . . .
O2 O 0.5821(2) -0.2501(4) 0.75168(10) 0.0221(6) Uani 1 1 d . . . . .
O5 O 0.1365(2) 0.1007(4) 0.66745(9) 0.0210(6) Uani 1 1 d . . . . .
O6 O 0.0749(2) -0.1935(5) 0.63361(9) 0.0253(6) Uani 1 1 d . . . . .
O4 O 0.0786(2) 0.6196(5) 0.36206(9) 0.0298(7) Uani 1 1 d . . . . .
O11 O 0.2746(2) 0.4113(5) 0.67242(10) 0.0261(6) Uani 1 1 d G . . . .
H11A H 0.313820 0.385607 0.651265 0.039 Uiso 1 1 d G U . . .
H11B H 0.227270 0.328531 0.668608 0.039 Uiso 1 1 d G U . . .
O9 O 0.5061(2) 0.6265(5) 0.64215(11) 0.0302(7) Uani 1 1 d . . . . .
O12 O 0.2822(2) -0.1616(5) 0.71052(11) 0.0289(7) Uani 1 1 d G . . . .
H12A H 0.236210 -0.087013 0.699663 0.043 Uiso 1 1 d G U . . .
H12B H 0.275952 -0.291546 0.701364 0.043 Uiso 1 1 d G U . . .
N4 N 0.4680(2) 0.0414(5) 0.68957(10) 0.0150(6) Uani 1 1 d . . . . .
H4A H 0.460149 0.140477 0.667136 0.018 Uiso 1 1 calc R U . . .
H4B H 0.412399 -0.014085 0.696405 0.018 Uiso 1 1 calc R U . . .
H4C H 0.505344 -0.062941 0.679551 0.018 Uiso 1 1 calc R U . . .
O10 O 0.4260(2) 0.3429(5) 0.61448(10) 0.0305(7) Uani 1 1 d . . . . .
O1 O 0.6951(2) -0.0260(5) 0.76242(11) 0.0284(7) Uani 1 1 d . . . . .
N6 N 0.4369(2) 0.4201(5) 0.74005(10) 0.0148(6) Uani 1 1 d . . . . .
H6A H 0.462355 0.524229 0.723097 0.018 Uiso 1 1 calc R U . . .
H6B H 0.425003 0.470397 0.768533 0.018 Uiso 1 1 calc R U . . .
H6C H 0.383507 0.376121 0.725864 0.018 Uiso 1 1 calc R U . . .
O3 O 0.1315(2) 0.9107(5) 0.39558(11) 0.0335(8) Uani 1 1 d . . . . .
N1 N 0.6114(2) -0.0615(5) 0.75398(10) 0.0154(6) Uani 1 1 d . . . . .
N5 N 0.4350(2) 0.0303(5) 0.78523(11) 0.0171(6) Uani 1 1 d . . . . .
H5A H 0.384225 -0.005681 0.767757 0.020 Uiso 1 1 calc R U . . .
H5B H 0.418434 0.118691 0.808157 0.020 Uiso 1 1 calc R U . . .
H5C H 0.461039 -0.088089 0.797677 0.020 Uiso 1 1 calc R U . . .
N2 N 0.5867(2) 0.3142(5) 0.80090(10) 0.0182(6) Uani 1 1 d . . . . .
H2A H 0.595558 0.453349 0.794824 0.022 Uiso 1 1 calc R U . . .
H2B H 0.641977 0.251402 0.807276 0.022 Uiso 1 1 calc R U . . .
H2C H 0.550261 0.300865 0.825551 0.022 Uiso 1 1 calc R U . . .
N3 N 0.6147(2) 0.3191(5) 0.70533(10) 0.0180(6) Uani 1 1 d . . . . .
H3A H 0.583702 0.409448 0.686040 0.022 Uiso 1 1 calc R U . . .
H3B H 0.644380 0.220845 0.688508 0.022 Uiso 1 1 calc R U . . .
H3C H 0.656553 0.392412 0.723002 0.022 Uiso 1 1 calc R U . . .
N7 N 0.1086(2) 0.7202(6) 0.39650(11) 0.0212(7) Uani 1 1 d . . . . .
O8 O 0.3069(2) 1.1067(6) 0.34382(10) 0.0378(8) Uani 1 1 d . . . . .
O7 O 0.2747(3) 1.3980(6) 0.38131(12) 0.0481(10) Uani 1 1 d . . . . .
N8 N 0.3032(2) 1.2120(6) 0.38028(12) 0.0259(8) Uani 1 1 d . . . . .
C9 C 0.1060(3) -0.0045(6) 0.63193(13) 0.0164(7) Uani 1 1 d . . . . .
C3 C 0.1648(3) 0.6052(6) 0.52299(13) 0.0166(7) Uani 1 1 d . . . . .
H3 H 0.193885 0.672391 0.548867 0.020 Uiso 1 1 calc R U . . .
C6 C 0.0799(3) 0.4015(6) 0.44509(13) 0.0173(7) Uani 1 1 d . . . . .
H6 H 0.052421 0.334211 0.418799 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1266(3) 0.3993(6) 0.52797(12) 0.0156(7) Uani 1 1 d . . . . .
C7 C 0.1292(3) 0.2983(6) 0.57481(13) 0.0180(8) Uani 1 1 d . . . . .
H7 H 0.149646 0.383675 0.600033 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3329(3) 1.1093(7) 0.42462(13) 0.0185(8) Uani 1 1 d . . . . .
C5 C 0.0847(3) 0.2991(6) 0.48827(13) 0.0181(7) Uani 1 1 d . . . . .
H5 H 0.059771 0.161194 0.491056 0.022 Uiso 1 1 calc R U . . .
C2 C 0.1600(3) 0.7112(6) 0.47990(13) 0.0173(7) Uani 1 1 d . . . . .
H2 H 0.185098 0.848677 0.476637 0.021 Uiso 1 1 calc R U . . .
C1 C 0.1169(3) 0.6067(6) 0.44214(12) 0.0163(7) Uani 1 1 d . . . . .
C8 C 0.1051(3) 0.0971(6) 0.58441(13) 0.0182(8) Uani 1 1 d . . . . .
H8 H 0.085845 0.011029 0.559090 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4567(3) 0.5320(7) 0.61142(14) 0.0251(9) Uani 1 1 d . . . . .
C13 C 0.3879(3) 0.9211(8) 0.50889(15) 0.0314(11) Uani 1 1 d . . . . .
C11 C 0.3217(3) 1.2195(7) 0.46614(14) 0.0231(8) Uani 1 1 d . . . . .
H11 H 0.296020 1.357407 0.465870 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3709(3) 0.9047(7) 0.42386(15) 0.0251(9) Uani 1 1 d . . . . .
H15 H 0.377641 0.831388 0.395652 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3490(3) 1.1230(8) 0.50795(14) 0.0296(10) Uani 1 1 d . . . . .
H12 H 0.340901 1.196227 0.536061 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4315(3) 0.6263(9) 0.56386(19) 0.0203(9) Uani 0.8 1 d . . P A 1
H17 H 0.425696 0.532970 0.538326 0.024 Uiso 0.8 1 calc R U P A 1
C16 C 0.4172(3) 0.8347(8) 0.55635(17) 0.0180(9) Uani 0.8 1 d . . P A 1
H16 H 0.425665 0.930383 0.581321 0.022 Uiso 0.8 1 calc R U P A 1
C14 C 0.3989(3) 0.8119(8) 0.46640(17) 0.0346(11) Uani 1 1 d . . . . .
H14 H 0.425327 0.674714 0.466717 0.042 Uiso 1 1 calc R U . . .
C16A C 0.4118(12) 0.702(3) 0.5379(7) 0.014(3) Uani 0.2 1 d . . P A 2
H16A H 0.412535 0.564894 0.524555 0.017 Uiso 0.2 1 calc R U P A 2
C17A C 0.4295(15) 0.742(3) 0.5816(7) 0.022(4) Uani 0.2 1 d . . P A 2
H17A H 0.426810 0.879148 0.594573 0.026 Uiso 0.2 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.957(3) . ?
Co1 N6 1.977(3) . ?
Co1 N1 1.917(3) . ?
Co1 N5 1.953(3) . ?
Co1 N2 1.962(3) . ?
Co1 N3 1.960(3) . ?
O2 N1 1.243(4) . ?
O5 C9 1.266(5) . ?
O6 C9 1.254(5) . ?
O4 N7 1.225(4) . ?
O11 H11A 0.8502 . ?
O11 H11B 0.8499 . ?
O9 C18 1.248(5) . ?
O12 H12A 0.8498 . ?
O12 H12B 0.8502 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
O10 C18 1.255(6) . ?
O1 N1 1.225(4) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
O3 N7 1.226(5) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N7 C1 1.478(5) . ?
O8 N8 1.228(5) . ?
O7 N8 1.223(5) . ?
N8 C10 1.462(5) . ?
C9 C8 1.491(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(5) . ?
C3 C2 1.390(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(5) . ?
C6 C1 1.381(5) . ?
C4 C7 1.472(5) . ?
C4 C5 1.403(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.324(6) . ?
C10 C11 1.379(5) . ?
C10 C15 1.379(6) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.379(5) . ?
C8 H8 0.9300 . ?
C18 C17 1.505(6) . ?
C18 C17A 1.59(2) . ?
C13 C12 1.369(7) . ?
C13 C16 1.498(6) . ?
C13 C14 1.399(7) . ?
C13 C16A 1.62(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.385(6) . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.324(7) . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.29(3) . ?
C17A H17A 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
N4 Co1 N6 90.55(13) . . ?
N4 Co1 N2 177.83(14) . . ?
N4 Co1 N3 88.32(13) . . ?
N1 Co1 N4 91.15(13) . . ?
N1 Co1 N6 177.98(13) . . ?
N1 Co1 N5 90.58(14) . . ?
N1 Co1 N2 88.77(13) . . ?
N1 Co1 N3 89.80(14) . . ?
N5 Co1 N4 90.56(13) . . ?
N5 Co1 N6 88.32(13) . . ?
N5 Co1 N2 91.61(13) . . ?
N5 Co1 N3 178.82(13) . . ?
N2 Co1 N6 89.56(13) . . ?
N3 Co1 N6 91.33(13) . . ?
N3 Co1 N2 89.51(14) . . ?
H11A O11 H11B 109.4 . . ?
H12A O12 H12B 109.5 . . ?
Co1 N4 H4A 109.5 . . ?
Co1 N4 H4B 109.5 . . ?
Co1 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Co1 N6 H6A 109.5 . . ?
Co1 N6 H6B 109.5 . . ?
Co1 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
O2 N1 Co1 120.2(2) . . ?
O1 N1 Co1 119.8(3) . . ?
O1 N1 O2 120.1(3) . . ?
Co1 N5 H5A 109.5 . . ?
Co1 N5 H5B 109.5 . . ?
Co1 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
Co1 N2 H2A 109.5 . . ?
Co1 N2 H2B 109.5 . . ?
Co1 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
Co1 N3 H3A 109.5 . . ?
Co1 N3 H3B 109.5 . . ?
Co1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
O4 N7 O3 124.0(3) . . ?
O4 N7 C1 118.4(3) . . ?
O3 N7 C1 117.7(3) . . ?
O8 N8 C10 118.5(4) . . ?
O7 N8 O8 123.1(4) . . ?
O7 N8 C10 118.4(4) . . ?
O5 C9 C8 119.8(3) . . ?
O6 C9 O5 124.3(3) . . ?
O6 C9 C8 116.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C5 C6 H6 121.0 . . ?
C1 C6 H6 121.0 . . ?
C1 C6 C5 118.0(3) . . ?
C3 C4 C7 118.9(3) . . ?
C3 C4 C5 118.6(3) . . ?
C5 C4 C7 122.4(3) . . ?
C4 C7 H7 116.9 . . ?
C8 C7 C4 126.1(4) . . ?
C8 C7 H7 116.9 . . ?
C11 C10 N8 119.0(4) . . ?
C11 C10 C15 121.8(4) . . ?
C15 C10 N8 119.3(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C3 C2 H2 120.9 . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 H2 120.9 . . ?
C6 C1 N7 118.2(3) . . ?
C2 C1 N7 118.7(3) . . ?
C2 C1 C6 123.1(3) . . ?
C9 C8 H8 116.9 . . ?
C7 C8 C9 126.2(4) . . ?
C7 C8 H8 116.9 . . ?
O9 C18 O10 125.4(4) . . ?
O9 C18 C17 123.8(4) . . ?
O9 C18 C17A 96.3(8) . . ?
O10 C18 C17 110.7(4) . . ?
O10 C18 C17A 136.1(9) . . ?
C12 C13 C16 116.4(4) . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 C16A 148.8(7) . . ?
C14 C13 C16 124.7(5) . . ?
C14 C13 C16A 90.3(8) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C15 H15 121.0 . . ?
C10 C15 C14 117.9(4) . . ?
C14 C15 H15 121.0 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C18 C17 H17 118.2 . . ?
C16 C17 C18 123.7(5) . . ?
C16 C17 H17 118.2 . . ?
C13 C16 H16 119.0 . . ?
C17 C16 C13 122.0(5) . . ?
C17 C16 H16 119.0 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C16A H16A 124.4 . . ?
C17A C16A C13 111.2(17) . . ?
C17A C16A H16A 124.4 . . ?
C18 C17A H17A 123.4 . . ?
C16A C17A C18 113.2(18) . . ?
C16A C17A H17A 123.4 . . ?

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
O5 C9 C8 C7 -3.9(6) . . . . ?
O6 C9 C8 C7 175.7(4) . . . . ?
O4 N7 C1 C6 -7.9(5) . . . . ?
O4 N7 C1 C2 173.1(3) . . . . ?
O9 C18 C17 C16 -33.8(7) . . . . ?
O9 C18 C17A C16A 152.7(16) . . . . ?
O10 C18 C17 C16 150.1(5) . . . . ?
O10 C18 C17A C16A -45(2) . . . . ?
O3 N7 C1 C6 171.5(4) . . . . ?
O3 N7 C1 C2 -7.5(5) . . . . ?
O8 N8 C10 C11 -174.7(4) . . . . ?
O8 N8 C10 C15 5.0(6) . . . . ?
O7 N8 C10 C11 4.5(6) . . . . ?
O7 N8 C10 C15 -175.8(4) . . . . ?
N8 C10 C11 C12 179.6(4) . . . . ?
N8 C10 C15 C14 179.7(4) . . . . ?
C3 C4 C7 C8 -172.5(4) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C3 C2 C1 N7 178.1(3) . . . . ?
C3 C2 C1 C6 -0.9(6) . . . . ?
C4 C3 C2 C1 -0.4(5) . . . . ?
C4 C7 C8 C9 -178.8(4) . . . . ?
C7 C4 C5 C6 177.3(4) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C10 C15 C14 C13 0.7(6) . . . . ?
C5 C6 C1 N7 -177.6(3) . . . . ?
C5 C6 C1 C2 1.4(6) . . . . ?
C5 C4 C7 C8 9.4(6) . . . . ?
C2 C3 C4 C7 -176.9(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C1 C6 C5 C4 -0.4(6) . . . . ?
C18 C17 C16 C13 -177.1(4) . . . . ?
C13 C16A C17A C18 -178.2(11) . . . . ?
C11 C10 C15 C14 -0.6(6) . . . . ?
C15 C10 C11 C12 -0.1(6) . . . . ?
C12 C13 C16 C17 161.4(5) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C12 C13 C16A C17A -34(2) . . . . ?
C16 C13 C12 C11 178.4(4) . . . . ?
C16 C13 C14 C15 -179.1(4) . . . . ?
C14 C13 C12 C11 -0.6(6) . . . . ?
C14 C13 C16 C17 -19.6(7) . . . . ?
C14 C13 C16A C17A 165.8(15) . . . . ?
C16A C13 C12 C11 -158.0(13) . . . . ?
C16A C13 C14 C15 168.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.735

