# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2368431'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur
India
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H32 Co2 N6 O9, N O3, 2(H2 O)'
_chemical_formula_sum            'C20 H36 Co2 N7 O14'
_chemical_formula_weight         716.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2636(12)
_cell_length_b                   9.3983(19)
_cell_length_c                   17.871(3)
_cell_angle_alpha                85.111(8)
_cell_angle_beta                 87.555(6)
_cell_angle_gamma                69.989(5)
_cell_volume                     1456.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11291
_cell_measurement_theta_min      2.313
_cell_measurement_theta_max      33.312

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.217
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45212
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         33.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11291
_reflns_number_gt                8689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+2.1763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9640
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.27516(2) 0.73990(2) 0.23319(2) 0.00750(5) Uani 1 1 d . . . . .
Co2 Co 0.62108(3) 0.60600(3) 0.27538(2) 0.01477(6) Uani 1 1 d . . . . .
O2 O 0.40421(12) 0.57782(12) 0.29463(6) 0.01002(19) Uani 1 1 d . . . . .
O1 O 0.45392(12) 0.78833(13) 0.20942(6) 0.01042(19) Uani 1 1 d . . . . .
O7 O 0.67341(14) 0.74027(14) 0.35715(7) 0.0152(2) Uani 1 1 d . . . . .
O5 O 0.73047(14) 0.50612(15) 0.16218(7) 0.0167(2) Uani 1 1 d . . . . .
N3 N 0.10072(15) 0.68006(15) 0.27668(8) 0.0101(2) Uani 1 1 d . . . . .
N2 N 0.30751(15) 0.61443(14) 0.14811(7) 0.0096(2) Uani 1 1 d . . . . .
O3 O 0.76410(15) 0.38869(15) 0.32265(8) 0.0166(2) Uani 1 1 d . . . . .
O4 O 0.82327(15) 0.65714(16) 0.21334(7) 0.0187(2) Uani 1 1 d . . . . .
N4 N 0.22144(15) 0.87356(14) 0.31501(7) 0.0096(2) Uani 1 1 d . . . . .
O12 O 0.88981(16) 0.15366(16) 0.22349(8) 0.0217(3) Uani 1 1 d . . . . .
N1 N 0.16823(15) 0.90542(15) 0.15588(8) 0.0108(2) Uani 1 1 d . . . . .
O8 O 0.57994(17) 0.60947(17) 0.43986(8) 0.0237(3) Uani 1 1 d . . . . .
C6 C 0.41500(17) 0.47550(17) 0.14327(9) 0.0113(3) Uani 1 1 d . . . . .
H6 H 0.482188 0.431694 0.184141 0.014 Uiso 1 1 calc R U . . .
C3 C 0.22036(19) 0.60340(19) 0.02494(9) 0.0146(3) Uani 1 1 d . . . . .
H3 H 0.152334 0.649511 -0.015365 0.017 Uiso 1 1 calc R U . . .
N5 N 0.64246(17) 0.70699(17) 0.42652(8) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.10011(18) 0.83289(18) 0.10239(9) 0.0136(3) Uani 1 1 d . . . . .
H1A H 0.077440 0.895999 0.054220 0.016 Uiso 1 1 calc R U . . .
H1B H 0.002844 0.823816 0.123547 0.016 Uiso 1 1 calc R U . . .
C10 C 0.44643(18) 0.85968(18) 0.13610(9) 0.0126(3) Uani 1 1 d . . . . .
H10A H 0.468172 0.782725 0.098759 0.015 Uiso 1 1 calc R U . . .
H10B H 0.524814 0.909797 0.129660 0.015 Uiso 1 1 calc R U . . .
C16 C 0.31421(18) 0.93803(17) 0.34411(9) 0.0124(3) Uani 1 1 d . . . . .
H16 H 0.416618 0.914851 0.325454 0.015 Uiso 1 1 calc R U . . .
C11 C -0.01104(17) 0.81879(17) 0.30752(10) 0.0131(3) Uani 1 1 d . . . . .
H11A H -0.078575 0.789813 0.345721 0.016 Uiso 1 1 calc R U . . .
H11B H -0.076145 0.884292 0.266767 0.016 Uiso 1 1 calc R U . . .
O11 O 0.65345(17) 0.16974(19) 0.20369(10) 0.0323(3) Uani 1 1 d . . . . .
C2 C 0.21294(18) 0.67840(17) 0.08950(9) 0.0113(3) Uani 1 1 d . . . . .
C7 C 0.28499(18) 0.97867(17) 0.12304(9) 0.0122(3) Uani 1 1 d . . . . .
C12 C 0.07696(17) 0.90312(17) 0.34239(9) 0.0115(3) Uani 1 1 d . . . . .
C18 C 0.1854(2) 0.40078(18) 0.28923(10) 0.0159(3) Uani 1 1 d . . . . .
H18A H 0.251693 0.401483 0.245079 0.024 Uiso 1 1 calc R U . . .
H18B H 0.232233 0.308145 0.321734 0.024 Uiso 1 1 calc R U . . .
H18C H 0.084576 0.403717 0.273088 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3297(2) 0.45915(19) 0.02059(9) 0.0156(3) Uani 1 1 d . . . . .
H4 H 0.335989 0.404808 -0.022587 0.019 Uiso 1 1 calc R U . . .
C20 C 0.32251(17) 0.54121(18) 0.35794(9) 0.0120(3) Uani 1 1 d . . . . .
H20A H 0.306611 0.617162 0.395388 0.014 Uiso 1 1 calc R U . . .
H20B H 0.382451 0.440207 0.381684 0.014 Uiso 1 1 calc R U . . .
N7 N 0.78751(19) 0.14998(17) 0.17905(9) 0.0204(3) Uani 1 1 d . . . . .
C19 C 0.0624(2) 0.5384(2) 0.40172(10) 0.0174(3) Uani 1 1 d . . . . .
H19A H 0.049936 0.627359 0.429620 0.026 Uiso 1 1 calc R U . . .
H19B H -0.038330 0.541286 0.385501 0.026 Uiso 1 1 calc R U . . .
H19C H 0.109327 0.445714 0.434146 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2623(2) 1.11834(18) 0.16699(10) 0.0168(3) Uani 1 1 d . . . . .
H9A H 0.276119 1.086943 0.220678 0.025 Uiso 1 1 calc R U . . .
H9B H 0.337818 1.166099 0.149614 0.025 Uiso 1 1 calc R U . . .
H9C H 0.158370 1.191128 0.158741 0.025 Uiso 1 1 calc R U . . .
C5 C 0.42964(18) 0.39517(18) 0.08000(9) 0.0134(3) Uani 1 1 d . . . . .
H5 H 0.506640 0.298111 0.077283 0.016 Uiso 1 1 calc R U . . .
C17 C 0.16617(17) 0.53994(17) 0.33270(9) 0.0116(3) Uani 1 1 d . . . . .
N6 N 0.83002(17) 0.57117(19) 0.16028(8) 0.0181(3) Uani 1 1 d . . . . .
O9 O 0.6767(2) 0.77277(19) 0.47612(9) 0.0324(4) Uani 1 1 d . . . . .
C15 C 0.2639(2) 1.03726(19) 0.40055(9) 0.0156(3) Uani 1 1 d . . . . .
H15 H 0.331695 1.079153 0.421384 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2630(2) 1.0296(2) 0.03917(10) 0.0196(3) Uani 1 1 d . . . . .
H8A H 0.277266 0.941125 0.010615 0.029 Uiso 1 1 calc R U . . .
H8B H 0.159071 1.102588 0.031232 0.029 Uiso 1 1 calc R U . . .
H8C H 0.338519 1.077559 0.022104 0.029 Uiso 1 1 calc R U . . .
O10 O 0.8221(2) 0.12518(19) 0.11209(9) 0.0355(4) Uani 1 1 d . . . . .
C13 C 0.0174(2) 1.00535(19) 0.39726(10) 0.0162(3) Uani 1 1 d . . . . .
H13 H -0.085800 1.027589 0.414651 0.019 Uiso 1 1 calc R U . . .
O6 O 0.9287(2) 0.5536(3) 0.11062(10) 0.0421(5) Uani 1 1 d . . . . .
C14 C 0.1122(2) 1.07438(19) 0.42613(10) 0.0180(3) Uani 1 1 d . . . . .
H14 H 0.073806 1.146006 0.462882 0.022 Uiso 1 1 calc R U . . .
O1W O 0.67813(18) 0.25812(19) 0.45050(10) 0.0260(3) Uani 1 1 d . . . . .
O2W O 0.6111(2) 0.0747(2) 0.35581(12) 0.0347(4) Uani 1 1 d . . . . .
H1 H 0.054(3) 0.650(3) 0.2481(15) 0.023(6) Uiso 1 1 d . . . . .
H2 H 0.094(3) 0.979(3) 0.1744(16) 0.027(7) Uiso 1 1 d . . . . .
H2W H 0.736(4) 0.353(4) 0.3644(19) 0.041(8) Uiso 1 1 d . . . . .
H4W H 0.650(3) 0.211(4) 0.4308(17) 0.026(8) Uiso 1 1 d . . . . .
H1W H 0.796(4) 0.326(4) 0.300(2) 0.046(10) Uiso 1 1 d . . . . .
H3W H 0.615(4) 0.312(4) 0.4724(18) 0.036(8) Uiso 1 1 d . . . . .
H6W H 0.622(4) 0.104(4) 0.309(2) 0.049(10) Uiso 1 1 d . . . . .
H5W H 0.635(4) -0.016(5) 0.359(2) 0.054(10) Uiso 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 O2 1.8804(11) . ?
Co1 O1 1.8849(11) . ?
Co1 N4 1.9459(13) . ?
Co1 N2 1.9537(13) . ?
Co1 N3 1.9930(13) . ?
Co1 N1 2.0015(13) . ?
Co2 O2 2.1246(11) . ?
Co2 O3 2.1424(13) . ?
Co2 O1 2.1723(12) . ?
Co2 O7 2.1809(13) . ?
Co2 O4 2.3058(13) . ?
Co2 O5 2.3450(13) . ?
O2 C20 1.4179(18) . ?
O1 C10 1.4133(19) . ?
O7 N5 1.2969(19) . ?
O5 N6 1.2670(19) . ?
N3 C11 1.492(2) . ?
N3 C17 1.544(2) . ?
N3 H1 0.81(3) . ?
N2 C6 1.3513(19) . ?
N2 C2 1.3553(19) . ?
O3 H2W 0.86(3) . ?
O3 H1W 0.71(4) . ?
O4 N6 1.2834(19) . ?
N4 C12 1.3494(19) . ?
N4 C16 1.3507(19) . ?
O12 N7 1.273(2) . ?
N1 C1 1.495(2) . ?
N1 C7 1.541(2) . ?
N1 H2 0.86(3) . ?
O8 N5 1.244(2) . ?
C6 C5 1.389(2) . ?
C6 H6 0.9500 . ?
C3 C2 1.390(2) . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
N5 O9 1.2328(19) . ?
C1 C2 1.500(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C10 C7 1.543(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C16 C15 1.388(2) . ?
C16 H16 0.9500 . ?
C11 C12 1.500(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O11 N7 1.257(2) . ?
C7 C8 1.534(2) . ?
C7 C9 1.535(2) . ?
C12 C13 1.393(2) . ?
C18 C17 1.532(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C20 C17 1.539(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N7 O10 1.246(2) . ?
C19 C17 1.533(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5 0.9500 . ?
N6 O6 1.226(2) . ?
C15 C14 1.393(3) . ?
C15 H15 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O1W H4W 0.71(3) . ?
O1W H3W 0.75(3) . ?
O2W H6W 0.88(4) . ?
O2W H5W 0.80(4) . ?

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
O2 Co1 O1 85.20(5) . . ?
O2 Co1 N4 92.36(5) . . ?
O1 Co1 N4 91.81(5) . . ?
O2 Co1 N2 92.03(5) . . ?
O1 Co1 N2 92.26(5) . . ?
N4 Co1 N2 174.25(5) . . ?
O2 Co1 N3 86.93(5) . . ?
O1 Co1 N3 169.85(5) . . ?
N4 Co1 N3 82.13(6) . . ?
N2 Co1 N3 94.40(6) . . ?
O2 Co1 N1 170.33(5) . . ?
O1 Co1 N1 87.08(5) . . ?
N4 Co1 N1 93.69(6) . . ?
N2 Co1 N1 82.47(6) . . ?
N3 Co1 N1 101.37(6) . . ?
O2 Co2 O3 98.57(5) . . ?
O2 Co2 O1 72.75(4) . . ?
O3 Co2 O1 164.37(5) . . ?
O2 Co2 O7 113.28(5) . . ?
O3 Co2 O7 96.52(5) . . ?
O1 Co2 O7 98.86(5) . . ?
O2 Co2 O4 160.23(5) . . ?
O3 Co2 O4 93.43(5) . . ?
O1 Co2 O4 91.80(5) . . ?
O7 Co2 O4 80.65(5) . . ?
O2 Co2 O5 110.23(4) . . ?
O3 Co2 O5 82.87(5) . . ?
O1 Co2 O5 87.97(5) . . ?
O7 Co2 O5 136.04(5) . . ?
O4 Co2 O5 55.65(4) . . ?
C20 O2 Co1 111.07(9) . . ?
C20 O2 Co2 135.87(9) . . ?
Co1 O2 Co2 101.96(5) . . ?
C10 O1 Co1 110.88(9) . . ?
C10 O1 Co2 136.76(9) . . ?
Co1 O1 Co2 100.08(5) . . ?
N5 O7 Co2 115.20(10) . . ?
N6 O5 Co2 93.11(9) . . ?
C11 N3 C17 116.74(12) . . ?
C11 N3 Co1 106.29(9) . . ?
C17 N3 Co1 108.30(9) . . ?
C11 N3 H1 107.1(19) . . ?
C17 N3 H1 102.2(19) . . ?
Co1 N3 H1 116.7(19) . . ?
C6 N2 C2 119.42(13) . . ?
C6 N2 Co1 125.85(11) . . ?
C2 N2 Co1 114.72(10) . . ?
Co2 O3 H2W 119(2) . . ?
Co2 O3 H1W 121(3) . . ?
H2W O3 H1W 107(3) . . ?
N6 O4 Co2 94.49(9) . . ?
C12 N4 C16 119.49(13) . . ?
C12 N4 Co1 114.79(10) . . ?
C16 N4 Co1 125.70(11) . . ?
C1 N1 C7 116.90(12) . . ?
C1 N1 Co1 105.74(9) . . ?
C7 N1 Co1 108.04(9) . . ?
C1 N1 H2 107.9(19) . . ?
C7 N1 H2 105.3(19) . . ?
Co1 N1 H2 113.2(19) . . ?
N2 C6 C5 121.61(14) . . ?
N2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 C3 C4 118.60(15) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
O9 N5 O8 123.06(16) . . ?
O9 N5 O7 118.69(15) . . ?
O8 N5 O7 118.25(14) . . ?
N1 C1 C2 108.60(12) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O1 C10 C7 109.72(12) . . ?
O1 C10 H10A 109.7 . . ?
C7 C10 H10A 109.7 . . ?
O1 C10 H10B 109.7 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N4 C16 C15 121.75(15) . . ?
N4 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N3 C11 C12 108.60(12) . . ?
N3 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
N3 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N2 C2 C3 121.85(14) . . ?
N2 C2 C1 113.70(13) . . ?
C3 C2 C1 124.44(14) . . ?
C8 C7 C9 108.86(13) . . ?
C8 C7 N1 113.47(13) . . ?
C9 C7 N1 106.53(13) . . ?
C8 C7 C10 110.06(13) . . ?
C9 C7 C10 110.96(13) . . ?
N1 C7 C10 106.91(12) . . ?
N4 C12 C13 121.74(15) . . ?
N4 C12 C11 113.96(13) . . ?
C13 C12 C11 124.29(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C4 C3 119.52(15) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
O2 C20 C17 109.26(12) . . ?
O2 C20 H20A 109.8 . . ?
C17 C20 H20A 109.8 . . ?
O2 C20 H20B 109.8 . . ?
C17 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
O10 N7 O11 121.03(18) . . ?
O10 N7 O12 119.58(17) . . ?
O11 N7 O12 119.39(16) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C5 C4 118.97(15) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C18 C17 C19 109.31(13) . . ?
C18 C17 C20 111.15(13) . . ?
C19 C17 C20 109.51(13) . . ?
C18 C17 N3 106.30(13) . . ?
C19 C17 N3 113.71(13) . . ?
C20 C17 N3 106.82(12) . . ?
O6 N6 O5 122.29(16) . . ?
O6 N6 O4 121.02(16) . . ?
O5 N6 O4 116.69(14) . . ?
C16 C15 C14 118.88(15) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C13 C14 118.65(15) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.35(15) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
H4W O1W H3W 111(3) . . ?
H6W O2W H5W 108(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O2 C20 149.17(10) . . . . ?
N4 Co1 O2 C20 57.55(10) . . . . ?
N2 Co1 O2 C20 -118.73(10) . . . . ?
N3 Co1 O2 C20 -24.43(10) . . . . ?
O1 Co1 O2 Co2 -1.04(5) . . . . ?
N4 Co1 O2 Co2 -92.66(6) . . . . ?
N2 Co1 O2 Co2 91.06(6) . . . . ?
N3 Co1 O2 Co2 -174.64(6) . . . . ?
O2 Co1 O1 C10 150.29(10) . . . . ?
N4 Co1 O1 C10 -117.49(10) . . . . ?
N2 Co1 O1 C10 58.45(10) . . . . ?
N3 Co1 O1 C10 -170.5(3) . . . . ?
N1 Co1 O1 C10 -23.89(10) . . . . ?
O2 Co1 O1 Co2 1.01(5) . . . . ?
N4 Co1 O1 Co2 93.23(5) . . . . ?
N2 Co1 O1 Co2 -90.83(5) . . . . ?
N3 Co1 O1 Co2 40.2(3) . . . . ?
N1 Co1 O1 Co2 -173.17(5) . . . . ?
C2 N2 C6 C5 -1.0(2) . . . . ?
Co1 N2 C6 C5 -179.63(11) . . . . ?
Co2 O7 N5 O9 176.19(13) . . . . ?
Co2 O7 N5 O8 -3.56(19) . . . . ?
C7 N1 C1 C2 80.25(16) . . . . ?
Co1 N1 C1 C2 -40.00(14) . . . . ?
Co1 O1 C10 C7 43.49(14) . . . . ?
Co2 O1 C10 C7 176.26(10) . . . . ?
C12 N4 C16 C15 -1.5(2) . . . . ?
Co1 N4 C16 C15 177.26(12) . . . . ?
C17 N3 C11 C12 82.60(15) . . . . ?
Co1 N3 C11 C12 -38.30(14) . . . . ?
C6 N2 C2 C3 1.8(2) . . . . ?
Co1 N2 C2 C3 -179.46(12) . . . . ?
C6 N2 C2 C1 -179.64(14) . . . . ?
Co1 N2 C2 C1 -0.86(17) . . . . ?
C4 C3 C2 N2 -0.7(2) . . . . ?
C4 C3 C2 C1 -179.18(15) . . . . ?
N1 C1 C2 N2 27.84(18) . . . . ?
N1 C1 C2 C3 -153.60(15) . . . . ?
C1 N1 C7 C8 25.76(18) . . . . ?
Co1 N1 C7 C8 144.78(11) . . . . ?
C1 N1 C7 C9 145.52(13) . . . . ?
Co1 N1 C7 C9 -95.45(12) . . . . ?
C1 N1 C7 C10 -95.77(15) . . . . ?
Co1 N1 C7 C10 23.25(13) . . . . ?
O1 C10 C7 C8 -166.77(13) . . . . ?
O1 C10 C7 C9 72.67(16) . . . . ?
O1 C10 C7 N1 -43.11(16) . . . . ?
C16 N4 C12 C13 3.6(2) . . . . ?
Co1 N4 C12 C13 -175.28(12) . . . . ?
C16 N4 C12 C11 -177.36(14) . . . . ?
Co1 N4 C12 C11 3.72(17) . . . . ?
N3 C11 C12 N4 23.64(18) . . . . ?
N3 C11 C12 C13 -157.39(15) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
Co1 O2 C20 C17 43.96(14) . . . . ?
Co2 O2 C20 C17 179.70(10) . . . . ?
N2 C6 C5 C4 -0.7(2) . . . . ?
C3 C4 C5 C6 1.7(2) . . . . ?
O2 C20 C17 C18 72.53(16) . . . . ?
O2 C20 C17 C19 -166.59(12) . . . . ?
O2 C20 C17 N3 -43.03(16) . . . . ?
C11 N3 C17 C18 144.52(13) . . . . ?
Co1 N3 C17 C18 -95.65(12) . . . . ?
C11 N3 C17 C19 24.21(18) . . . . ?
Co1 N3 C17 C19 144.04(11) . . . . ?
C11 N3 C17 C20 -96.71(15) . . . . ?
Co1 N3 C17 C20 23.12(14) . . . . ?
Co2 O5 N6 O6 177.50(19) . . . . ?
Co2 O5 N6 O4 -2.38(16) . . . . ?
Co2 O4 N6 O6 -177.46(18) . . . . ?
Co2 O4 N6 O5 2.42(16) . . . . ?
N4 C16 C15 C14 -1.9(2) . . . . ?
N4 C12 C13 C14 -2.2(2) . . . . ?
C11 C12 C13 C14 178.86(15) . . . . ?
C16 C15 C14 C13 3.2(3) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_kssv28_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2421119'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A and M University, College Station 
United States of America
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
sundaravel.k@gmail.com
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H23 Co N4 O2, 2(N O3)'
_chemical_formula_sum            'C16 H23 Co N6 O8'
_chemical_formula_weight         486.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H24CoN4O2
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      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                   9.4192(2)
_cell_length_b                   10.3525(2)
_cell_length_c                   10.7729(3)
_cell_angle_alpha                101.111(2)
_cell_angle_beta                 103.881(2)
_cell_angle_gamma                96.082(2)
_cell_volume                     987.84(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16506
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.4900
_cell_measurement_theta_min      4.8730
_shelx_estimated_absorpt_T_max   0.524
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    7.354
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.68a (Rigaku Oxford Diffraction, 2023) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -6 0.0603
0 6 -4 0.0550
0 6 1 0.0528
-1 3 5 0.0528
-1 -1 7 0.0505
0 -7 0 0.0445
0 1 -7 0.0548
-6 0 4 0.0661
0 -1 7 0.0432
6 0 -2 0.0773

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.101
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.7083 -1.2360 -6.3981 -0.0116 -0.2600 0.9655
0.0234 6.1834 -3.9267 0.0190 0.8890 0.4576
-0.4621 6.3397 0.8710 0.0248 0.9676 -0.2514
-0.7119 3.2992 5.2022 0.0181 0.5580 -0.8297
-0.6249 -1.0338 6.9121 0.0036 -0.0769 -0.9970
0.3511 -6.6359 0.4231 -0.0245 -0.9975 0.0668
0.0843 0.5963 -6.7474 0.0871 0.0034 0.9962
-5.6759 0.1237 4.0811 0.8873 -0.0240 -0.4605
0.4081 -0.6250 6.5941 -0.1671 -0.0014 -0.9859
6.1051 -0.3602 -1.8496 -0.9925 0.0247 0.1195

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4493
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.749
_diffrn_reflns_theta_min         4.340
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  42.00   0.50    0.10    --   30.00  55.00 -34.82   52
  2  ω     -1.00  25.00   0.50    0.10    --   18.00  67.00  59.82   52
  3  ω      0.00  26.00   0.50    0.10    --   18.00  66.00 162.17   52
  4  ω     35.00 119.00   0.50    0.10    --   47.47  44.00 169.89  168
  5  ω     46.00  74.00   0.50    0.50    --  113.25 -61.00  60.00   56
  6  ω     43.00  74.00   0.50    0.50    --  113.25 -61.00 120.00   62
  7  ω     43.00  75.00   0.50    0.50    --  113.25 -61.00  30.00   64
  8  ω     43.00  74.00   0.50    0.50    --  113.25 -61.00  90.00   62
  9  ω     43.00  75.00   0.50    0.50    --  113.25 -61.00 -60.00   64
 10  ω     45.00  73.00   0.50    0.50    --  113.25 -61.00-150.00   56
 11  ω     43.00  75.00   0.50    0.50    --  113.25 -61.00-180.00   64
 12  ω     51.00 116.00   0.50    0.10    --   47.47-157.00-105.00  130
 13  ω     46.00  71.00   0.50    0.50    --  113.25-125.00-120.00   50
 14  ω     75.00 111.00   0.50    0.50    --  113.25-125.00-120.00   72
 15  ω     51.00 134.00   0.50    0.50    --  113.25-157.00-105.00  166
 16  ω     44.00  73.00   0.50    0.50    --  113.25-125.00 -30.00   58
 17  ω     77.00 102.00   0.50    0.50    --  113.25-125.00 -30.00   50
 18  ω     44.00 109.00   0.50    0.50    --  113.25-120.00  49.00  130
 19  ω     44.00  70.00   0.50    0.50    --  113.25-125.00 120.00   52
 20  ω     85.00 111.00   0.50    0.50    --  113.25-125.00 120.00   52
 21  ω     55.00 104.00   0.50    0.50    --  113.25 -95.00 150.00   98
 22  ω     78.00 105.00   0.50    0.50    --  113.25 -95.00  90.00   54
 23  ω     42.00 106.00   0.50    0.50    --  113.25 -95.00 -30.00  128
 24  ω     47.00  97.00   0.50    0.50    --  113.25 -95.00 -90.00  100
 25  ω     31.00  90.00   0.50    0.10    --   47.47-120.00  49.00  118
 26  ω    -33.00  -5.00   0.50    0.10    --  -22.00 -61.00  92.29   56
 27  ω    -54.00 -28.00   0.50    0.10    --  -42.00 -50.00 165.36   52
 28  ω    -42.00 -11.00   0.50    0.10    --  -26.00 -55.00  54.78   62
 29  ω    -42.00 -15.00   0.50    0.10    --  -30.00 -55.00  39.11   54
 30  ω    -38.00 -11.00   0.50    0.10    --  -26.00 -57.00 -16.47   54
 31  ω    -57.00 -29.00   0.50    0.10    --  -42.00 -49.00-174.21   56
 32  ω    -42.00 -15.00   0.50    0.10    --  -30.00 -55.00-160.99   54
 33  ω   -117.00 -33.00   0.50    0.10    --  -46.00 -47.00-154.37  168
 34  ω   -117.00 -33.00   0.50    0.10    --  -46.00 -47.00 -99.14  168
 35  ω   -122.00 -37.00   0.50    0.10    --  -50.00 -45.00 -80.90  170
 36  ω   -117.00 -33.00   0.50    0.10    --  -46.00 -47.00 -41.42  168
 37  ω   -117.00 -33.00   0.50    0.10    --  -46.00 -47.00   0.42  168
 38  ω   -117.00 -33.00   0.50    0.10    --  -46.00 -46.00  31.51  168
 39  ω   -117.00 -33.00   0.50    0.10    --  -46.00 -47.00 117.01  168
 40  ω   -161.00 -77.00   0.50    0.50    --  -91.75-120.00  49.00  168
 41  ω   -142.00 -57.00   0.50    0.10    --  -70.00 -47.00 164.58  170
 42  ω   -138.00 -53.00   0.50    0.10    --  -66.00 -47.00  93.31  170
 43  ω   -142.00 -57.00   0.50    0.10    --  -70.00 -47.00  47.24  170
 44  ω   -142.00 -57.00   0.50    0.10    --  -70.00 -47.00 -19.46  170
 45  ω   -142.00 -57.00   0.50    0.10    --  -70.00 -47.00 -56.71  170
 46  ω   -142.00 -57.00   0.50    0.10    --  -70.00 -47.00 -85.36  170
 47  ω   -142.00 -57.00   0.50    0.10    --  -70.00 -47.00-102.69  170
 48  ω   -142.00 -57.00   0.50    0.10    --  -70.00 -47.00-142.39  170
 49  ω   -125.00 -85.00   0.50    0.50    --  -91.75 -47.00 -65.23   80
 50  ω   -119.00 -51.00   0.50    0.10    --  -47.47-157.00-105.00  136
 51  ω   -143.00 -51.00   0.50    0.50    --  -91.75-157.00-105.00  184
 52  ω   -106.00 -81.00   0.50    0.50    --  -91.75 -47.00 -39.81   50
 53  ω   -106.00 -81.00   0.50    0.50    --  -91.75 -47.00 -53.10   50
 54  ω   -105.00 -79.00   0.50    0.50    --  -91.75 -46.00  20.53   52
 55  ω    -84.00 -58.00   0.50    0.10    --  -70.00 -47.00 130.13   52
 56  ω   -120.00 -83.00   0.50    0.50    --  -91.75 -47.00  91.72   74
 57  ω   -160.00-127.00   0.50    0.50    --  -91.75 -47.00  91.72   66
 58  ω   -134.00 -49.00   0.50    0.10    --  -62.00 -46.00 177.45  170
 59  ω   -104.00 -79.00   0.50    0.50    --  -91.75 -46.00 169.68   50
 60  ω   -134.00 -49.00   0.50    0.10    --  -62.00 -46.00  80.91  170
 61  ω   -138.00 -53.00   0.50    0.10    --  -66.00 -46.00  -5.09  170
 62  ω   -118.00 -80.00   0.50    0.50    --  -91.75 -46.00 -93.52   76
 63  ω   -113.00 -80.00   0.50    0.50    --  -91.75 -46.00-108.72   66
 64  ω   -158.00-127.00   0.50    0.50    --  -91.75 -46.00 -93.52   62
 65  ω   -106.00 -79.00   0.50    0.50    --  -91.75 -45.00   0.00   54
 66  ω   -109.00 -77.00   0.50    0.50    --  -90.00 -46.00  36.71   64
 67  ω    -87.00 -61.00   0.50    0.10    --  -74.00 -46.00 116.42   52
 68  ω   -138.00 -53.00   0.50    0.10    --  -66.00 -45.00 135.66  170
 69  ω   -152.00-126.00   0.50    0.50    --  -91.75 -46.00 169.68   52
 70  ω   -117.00 -81.00   0.50    0.50    --  -91.75 -45.00  60.00   72
 71  ω   -163.00-126.00   0.50    0.50    --  -91.75 -45.00  60.00   74
 72  ω   -157.00-118.00   0.50    0.50    --  -91.75 -45.00 120.00   78
 73  ω   -112.00 -79.00   0.50    0.50    --  -91.75 -45.00 120.00   66
 74  ω   -109.00 -83.00   0.50    0.50    --  -91.75 -45.00 150.00   52
 75  ω   -161.00-135.00   0.50    0.50    --  -91.75 -45.00   0.00   52
 76  ω   -160.00-134.00   0.50    0.50    --  -91.75 -45.00 -30.00   52
 77  ω   -164.00-131.00   0.50    0.50    --  -91.75 -43.00-132.76   66
 78  ω   -105.00 -79.00   0.50    0.50    --  -91.75 -45.00-150.00   52
 79  ω   -103.00 -78.00   0.50    0.50    --  -91.75 -43.00-132.76   50
 80  ω   -105.00 -79.00   0.50    0.50    --  -91.75 -45.00 -30.00   52
 81  ω   -106.00 -77.00   0.50    0.50    --  -90.00 -37.00-176.35   58
 82  ω    -92.00 -65.00   0.50    0.10    --  -78.00 -40.00 -37.82   54
 83  ω   -109.00 -74.00   0.50    0.50    --  -86.00 -41.00  59.50   70
 84  ω   -106.00 -80.00   0.50    0.50    --  -91.75 -39.00  87.12   52
 85  ω   -107.00 -79.00   0.50    0.50    --  -91.75 -42.00 127.92   56
 86  ω    -84.00  -9.00   0.50    0.10    --  -47.47 120.00 134.00  150
 87  ω    -84.00 -22.00   0.50    0.50    --  -91.75 120.00 134.00  124
 88  ω   -108.00 -29.00   0.50    0.10    --  -47.47 157.00 -70.00  158
 89  ω    108.00 142.00   0.50    0.50    --  113.25  61.00-150.00   68
 90  ω    150.00 177.00   0.50    0.50    --  113.25  61.00-150.00   54
 91  ω    145.00 178.00   0.50    0.50    --  113.25  61.00-180.00   66
 92  ω    107.00 137.00   0.50    0.50    --  113.25  61.00-180.00   60
 93  ω    106.00 133.00   0.50    0.50    --  113.25  61.00-120.00   54
 94  ω    139.00 177.00   0.50    0.50    --  113.25  61.00-120.00   76
 95  ω    106.00 178.00   0.50    0.50    --  113.25  61.00 -60.00  144
 96  ω    102.00 142.00   0.50    0.50    --  113.25  45.00  30.00   80
 97  ω    148.00 176.00   0.50    0.50    --  113.25  45.00  30.00   56
 98  ω    143.00 177.00   0.50    0.50    --  113.25  45.00 120.00   68
 99  ω    105.00 137.00   0.50    0.50    --  113.25  45.00 120.00   64
100  ω    117.00 142.00   0.50    0.50    --  113.25  45.00  60.00   50
101  ω    110.00 136.00   0.50    0.50    --  113.25  45.00 150.00   52
102  ω    150.00 177.00   0.50    0.50    --  113.25  45.00  60.00   54
103  ω    105.00 178.00   0.50    0.50    --  113.25  45.00  90.00  146
104  ω    102.00 154.00   0.50    0.50    --  113.25  45.00   0.00  104
105  ω     90.00 145.00   0.50    0.50    --  102.00  35.00 -28.82  110
106  ω    102.00 155.00   0.50    0.50    --  113.25  45.00 -90.00  106
107  ω    101.00 173.00   0.50    0.50    --  113.25  45.00-180.00  144
108  ω     73.00 120.00   0.50    0.10    --   47.47 157.00 -70.00   94
109  ω     73.00 161.00   0.50    0.50    --  113.25 157.00 -70.00  176
110  ω     98.00 178.00   0.50    0.50    --  113.25 120.00 134.00  160
111  ω    -17.00   9.00   0.50    0.10    --   10.00  86.00 -65.07   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1676476000
_diffrn_orient_matrix_UB_12      -0.0061651000
_diffrn_orient_matrix_UB_13      -0.0155507000
_diffrn_orient_matrix_UB_21      0.0170028000
_diffrn_orient_matrix_UB_22      0.1520521000
_diffrn_orient_matrix_UB_23      0.0131518000
_diffrn_orient_matrix_UB_31      -0.0270597000
_diffrn_orient_matrix_UB_32      -0.0210470000
_diffrn_orient_matrix_UB_33      -0.1498389000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4262
_reflns_number_total             4493
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.68a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.101a 64-bit (release 31-08-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.68a (Rigaku OD, 2023)'
_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         0.329
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.086
_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)+(0.0447P)²+0.0446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          
;
Several crystals were tried and found all of them were twinned/cracked. 
The best among them was used for final data collection. 
Data was integrated including both the components of the twin 
to generate the hkl files: 
hklf4 with non-overlapping peaks and hklf5 with all the reflections of 
major twin component. While the former was used for structure solution 
the latter was used for final least squares refinement.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5372(13)
 0.4628(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Riding coordinates:
 O1(H1)
3.b Ternary CH refined with riding coordinates:
 N2(H2), N4(H4)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C4(H4A), C9(H9), C10(H10), C11(H11), C12(H12)
;
_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 0.59819(3) 0.19813(3) 0.19045(3) 0.01115(9) Uani 1 1 d . . . . .
O1 O 0.49447(14) 0.02337(13) 0.17942(12) 0.0141(3) Uani 1 1 d . . . . .
H1 H 0.443422 -0.034509 0.095044 0.070(12) Uiso 1 1 d R . . . .
O2 O 0.63835(14) 0.13506(13) 0.02635(12) 0.0146(3) Uani 1 1 d . . . . .
N1 N 0.41422(16) 0.25397(15) 0.11464(15) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.54827(17) 0.25213(15) 0.35759(15) 0.0141(3) Uani 1 1 d . . . . .
H2 H 0.640116 0.299277 0.426458 0.017 Uiso 1 1 calc R U . . .
N3 N 0.78822(17) 0.16049(16) 0.27901(15) 0.0144(3) Uani 1 1 d . . . . .
N4 N 0.70927(17) 0.37050(15) 0.19859(15) 0.0150(3) Uani 1 1 d . . . . .
H4 H 0.647706 0.441319 0.216424 0.018 Uiso 1 1 calc R U . . .
C1 C 0.3477(2) 0.23208(19) -0.01530(18) 0.0161(4) Uani 1 1 d . . . . .
H1A H 0.394326 0.188021 -0.076592 0.019 Uiso 1 1 calc R U . . .
C2 C 0.2137(2) 0.2724(2) -0.06063(19) 0.0185(4) Uani 1 1 d . . . . .
H2A H 0.167739 0.255448 -0.152132 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1468(2) 0.33808(19) 0.02947(19) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.054222 0.366134 -0.000030 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2161(2) 0.36256(19) 0.1629(2) 0.0179(4) Uani 1 1 d . . . . .
H4A H 0.172539 0.408323 0.225782 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3505(2) 0.31851(18) 0.20211(18) 0.0147(3) Uani 1 1 d . . . . .
C6 C 0.4386(2) 0.34503(18) 0.34312(18) 0.0166(4) Uani 1 1 d . . . . .
H6A H 0.490566 0.438311 0.371799 0.020 Uiso 1 1 calc R U . . .
H6B H 0.371241 0.332491 0.399169 0.020 Uiso 1 1 calc R U . . .
C7 C 0.4030(2) 0.02910(18) 0.26961(18) 0.0157(3) Uani 1 1 d . . . . .
H7A H 0.378852 -0.059918 0.287154 0.019 Uiso 1 1 calc R U . . .
H7B H 0.309534 0.060839 0.233613 0.019 Uiso 1 1 calc R U . . .
C8 C 0.4941(2) 0.12597(18) 0.39305(17) 0.0161(4) Uani 1 1 d . . . . .
H8A H 0.433198 0.145387 0.455489 0.019 Uiso 1 1 calc R U . . .
H8B H 0.579432 0.087035 0.435473 0.019 Uiso 1 1 calc R U . . .
C9 C 0.8198(2) 0.03966(19) 0.28963(19) 0.0170(4) Uani 1 1 d . . . . .
H9 H 0.743065 -0.035290 0.256186 0.020 Uiso 1 1 calc R U . . .
C10 C 0.9619(2) 0.0209(2) 0.3483(2) 0.0205(4) Uani 1 1 d . . . . .
H10 H 0.983509 -0.066013 0.352122 0.025 Uiso 1 1 calc R U . . .
C11 C 1.0722(2) 0.1321(2) 0.4016(2) 0.0216(4) Uani 1 1 d . . . . .
H11 H 1.169597 0.122192 0.444979 0.026 Uiso 1 1 calc R U . . .
C12 C 1.0387(2) 0.2573(2) 0.39085(19) 0.0194(4) Uani 1 1 d . . . . .
H12 H 1.112401 0.334354 0.427017 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8963(2) 0.26812(18) 0.32656(17) 0.0154(3) Uani 1 1 d . . . . .
C14 C 0.8476(2) 0.39735(19) 0.30744(18) 0.0166(4) Uani 1 1 d . . . . .
H14A H 0.829522 0.446093 0.389312 0.020 Uiso 1 1 calc R U . . .
H14B H 0.926188 0.453439 0.286123 0.020 Uiso 1 1 calc R U . . .
C15 C 0.7347(2) 0.36463(18) 0.06575(18) 0.0172(4) Uani 1 1 d . . . . .
H15A H 0.824041 0.428382 0.073086 0.021 Uiso 1 1 calc R U . . .
H15B H 0.648873 0.389479 0.007164 0.021 Uiso 1 1 calc R U . . .
C16 C 0.7551(2) 0.22458(19) 0.00926(19) 0.0170(4) Uani 1 1 d . . . . .
H16A H 0.750323 0.213250 -0.085102 0.020 Uiso 1 1 calc R U . . .
H16B H 0.852663 0.206513 0.055504 0.020 Uiso 1 1 calc R U . . .
O2C O 0.66861(17) 0.63284(15) 0.38696(14) 0.0246(3) Uani 1 1 d . . . . .
O3C O 0.53169(17) 0.58232(15) 0.18608(14) 0.0232(3) Uani 1 1 d . . . . .
O4C O 0.5735(2) 0.78701(15) 0.30009(17) 0.0325(4) Uani 1 1 d . . . . .
N1C N 0.59077(19) 0.66854(16) 0.29150(16) 0.0176(3) Uani 1 1 d . . . . .
O6C O 0.93139(17) 0.36631(16) 0.76251(15) 0.0274(3) Uani 1 1 d . . . . .
O7C O 0.78371(17) 0.40006(15) 0.58717(14) 0.0228(3) Uani 1 1 d . . . . .
O8C O 0.80549(18) 0.19756(15) 0.60784(17) 0.0298(4) Uani 1 1 d . . . . .
N5C N 0.84006(19) 0.32030(17) 0.65316(16) 0.0187(3) 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 O1 1.9310(13) . ?
Co1 O2 1.9034(13) . ?
Co1 N1 1.9285(16) . ?
Co1 N2 1.9620(16) . ?
Co1 N3 1.9332(16) . ?
Co1 N4 1.9460(16) . ?
O1 H1 0.9674 . ?
O1 C7 1.442(2) . ?
O2 C16 1.432(2) . ?
N1 C1 1.353(2) . ?
N1 C5 1.345(2) . ?
N2 H2 1.0000 . ?
N2 C6 1.486(2) . ?
N2 C8 1.502(2) . ?
N3 C9 1.336(2) . ?
N3 C13 1.353(2) . ?
N4 H4 1.0000 . ?
N4 C14 1.488(2) . ?
N4 C15 1.498(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.378(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.502(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.506(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 C14 1.494(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O2C N1C 1.255(2) . ?
O3C N1C 1.264(2) . ?
O4C N1C 1.243(2) . ?
O6C N5C 1.251(2) . ?
O7C N5C 1.268(2) . ?
O8C N5C 1.247(2) . ?

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 N2 86.20(6) . . ?
O1 Co1 N3 93.93(6) . . ?
O1 Co1 N4 177.48(6) . . ?
O2 Co1 O1 90.13(6) . . ?
O2 Co1 N1 94.67(6) . . ?
O2 Co1 N2 176.29(6) . . ?
O2 Co1 N3 89.31(6) . . ?
O2 Co1 N4 87.97(6) . . ?
N1 Co1 O1 90.62(6) . . ?
N1 Co1 N2 84.80(7) . . ?
N1 Co1 N3 173.95(7) . . ?
N1 Co1 N4 91.18(6) . . ?
N3 Co1 N2 91.51(6) . . ?
N3 Co1 N4 84.40(7) . . ?
N4 Co1 N2 95.72(7) . . ?
Co1 O1 H1 120.6 . . ?
C7 O1 Co1 111.11(10) . . ?
C7 O1 H1 111.4 . . ?
C16 O2 Co1 110.43(11) . . ?
C1 N1 Co1 125.37(13) . . ?
C5 N1 Co1 114.86(12) . . ?
C5 N1 C1 119.76(16) . . ?
Co1 N2 H2 108.9 . . ?
C6 N2 Co1 109.30(11) . . ?
C6 N2 H2 108.9 . . ?
C6 N2 C8 114.18(15) . . ?
C8 N2 Co1 106.51(11) . . ?
C8 N2 H2 108.9 . . ?
C9 N3 Co1 125.51(13) . . ?
C9 N3 C13 119.82(16) . . ?
C13 N3 Co1 114.58(13) . . ?
Co1 N4 H4 109.0 . . ?
C14 N4 Co1 109.26(11) . . ?
C14 N4 H4 109.0 . . ?
C14 N4 C15 114.14(15) . . ?
C15 N4 Co1 106.45(11) . . ?
C15 N4 H4 109.0 . . ?
N1 C1 H1A 119.3 . . ?
N1 C1 C2 121.39(18) . . ?
C2 C1 H1A 119.3 . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 119.04(18) . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.68(18) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 C3 118.40(18) . . ?
C5 C4 H4A 120.8 . . ?
N1 C5 C4 121.72(17) . . ?
N1 C5 C6 115.25(16) . . ?
C4 C5 C6 122.97(17) . . ?
N2 C6 C5 109.63(15) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O1 C7 H7A 110.7 . . ?
O1 C7 H7B 110.7 . . ?
O1 C7 C8 105.21(14) . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
N2 C8 C7 108.61(14) . . ?
N2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
N3 C9 H9 119.2 . . ?
N3 C9 C10 121.60(18) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.72(18) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.40(18) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.81(18) . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C12 121.56(17) . . ?
N3 C13 C14 114.77(16) . . ?
C12 C13 C14 123.64(17) . . ?
N4 C14 C13 109.34(15) . . ?
N4 C14 H14A 109.8 . . ?
N4 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N4 C15 H15A 109.9 . . ?
N4 C15 H15B 109.9 . . ?
N4 C15 C16 109.00(15) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
O2 C16 C15 107.32(15) . . ?
O2 C16 H16A 110.3 . . ?
O2 C16 H16B 110.3 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
O2C N1C O3C 118.87(16) . . ?
O4C N1C O2C 120.51(17) . . ?
O4C N1C O3C 120.62(17) . . ?
O6C N5C O7C 119.25(17) . . ?
O8C N5C O6C 120.93(17) . . ?
O8C N5C O7C 119.81(16) . . ?

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 C7 C8 -40.34(16) . . . . ?
Co1 O2 C16 C15 -37.87(17) . . . . ?
Co1 N1 C1 C2 178.10(14) . . . . ?
Co1 N1 C5 C4 -178.64(14) . . . . ?
Co1 N1 C5 C6 4.3(2) . . . . ?
Co1 N2 C6 C5 26.51(17) . . . . ?
Co1 N2 C8 C7 -38.30(17) . . . . ?
Co1 N3 C9 C10 176.10(15) . . . . ?
Co1 N3 C13 C12 -179.15(15) . . . . ?
Co1 N3 C13 C14 2.7(2) . . . . ?
Co1 N4 C14 C13 29.50(18) . . . . ?
Co1 N4 C15 C16 -34.27(16) . . . . ?
O1 C7 C8 N2 51.39(19) . . . . ?
N1 C1 C2 C3 0.7(3) . . . . ?
N1 C5 C6 N2 -20.6(2) . . . . ?
N3 C9 C10 C11 2.5(3) . . . . ?
N3 C13 C14 N4 -21.3(2) . . . . ?
N4 C15 C16 O2 47.66(19) . . . . ?
C1 N1 C5 C4 0.8(3) . . . . ?
C1 N1 C5 C6 -176.26(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 N1 0.2(3) . . . . ?
C3 C4 C5 C6 177.05(17) . . . . ?
C4 C5 C6 N2 162.35(17) . . . . ?
C5 N1 C1 C2 -1.3(3) . . . . ?
C6 N2 C8 C7 82.44(18) . . . . ?
C8 N2 C6 C5 -92.66(18) . . . . ?
C9 N3 C13 C12 -2.5(3) . . . . ?
C9 N3 C13 C14 179.34(16) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 N3 2.7(3) . . . . ?
C11 C12 C13 C14 -179.25(18) . . . . ?
C12 C13 C14 N4 160.50(18) . . . . ?
C13 N3 C9 C10 -0.2(3) . . . . ?
C14 N4 C15 C16 86.33(18) . . . . ?
C15 N4 C14 C13 -89.54(18) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id KSB_231101_SDc_KSSV28
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.572
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5372(13) 29785 5894 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4628(13) 0 5894 nmt -0.9998 0.0060 -0.0032 0.3832 0.0127 0.9885 0.3987
1.0100 -0.0118

_twin_special_details            
;
Component 2 rotated by -179.4855° 
around [0.00 0.71 0.71] (reciprocal) or [0.27 0.69 0.67] (direct)
;
####################################################################### 
# 
# 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_kssv46
_database_code_depnum_ccdc_archive 'CCDC 2421120'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A and M University, College Station 
United States of America
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
sundaravel.k@gmail.com
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H27 Co N4 O2, 1.92(H2 O), 2(N O3)'
_chemical_formula_sum            'C18 H30.84 Co N6 O9.92'
_chemical_formula_weight         548.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C144  H235  Co8  N48  O80'
_chemical_oxdiff_usercomment     'Broken from larger crystal'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.3873(4)
_cell_length_b                   20.8399(6)
_cell_length_c                   15.6429(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.425(3)
_cell_angle_gamma                90
_cell_volume                     4626.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23318
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.8900
_cell_measurement_theta_min      3.5430
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.199
_exptl_absorpt_coefficient_mu    6.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2298
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0120
1 0 1 0.0343
1 -3 -3 0.0538
-1 1 2 0.0707
-2 -3 3 0.1306
1 0 -2 0.1118
-1 3 1 0.0829

_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9949 -0.0011 -0.9880 0.1561 0.0136 0.0177
0.9949 0.0011 0.9880 -0.1561 -0.0136 -0.0177
1.0054 -2.9955 -2.9883 0.1578 -0.3318 0.0655
-1.0027 0.9989 1.9938 -0.0664 0.1847 -0.1062
-2.0024 -2.9925 2.9924 -0.0102 0.0603 -0.4009
1.0026 -0.0010 -1.9936 0.0560 -0.1307 0.1555
-1.0003 2.9941 1.0005 -0.0164 0.2538 0.0499

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_min         3.564
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -29.00   0.50    0.50    --  -47.47 -65.00-147.00  180
  2  ω    -65.00  25.00   0.50    0.50    --  -47.47  65.00 -11.00  180
  3  ω    -65.00  25.00   0.50    0.50    --  -47.47  65.00 -11.00  180
  4  ω    -24.00  65.00   0.50    0.50    --   47.47 -65.00-147.00  178
  5  ω    -83.00 -19.00   0.50    6.00    --  -91.75  65.00 -11.00  128
  6  ω   -163.00 -74.00   0.50    6.00    --  -91.75 -65.00-147.00  178
  7  ω     95.00 178.00   0.50    6.00    --  113.25  65.00 -11.00  166
  8  ω     42.00  83.00   0.50    6.00    --  113.25 -65.00-147.00   82
  9  ω    -13.00  28.00   0.50    0.50    --  -47.47  19.00   0.00   82
 10  ω    -39.00  26.00   0.50    0.50    --  -47.47  38.00-180.00  130
 11  ω    -13.00  28.00   0.50    0.50    --  -47.47  19.00 120.00   82
 12  ω     51.00  76.00   0.50    0.50    --   47.47  65.00 -11.00   50
 13  ω    -27.00  11.00   0.50    0.50    --   47.47 -19.00  60.00   76
 14  ω    -49.00 -24.00   0.50    6.00    --  -91.75  45.00 150.00   50
 15  ω    -49.00 -24.00   0.50    6.00    --  -91.75  45.00-180.00   50
 16  ω     44.00  70.00   0.50    6.00    --  113.25 -61.00  90.00   52
 17  ω     42.00  74.00   0.50    6.00    --  113.25 -61.00 -60.00   64
 18  ω     42.00  72.00   0.50    6.00    --  113.25 -61.00   0.00   60
 19  ω     50.00  86.00   0.50    6.00    --  113.25-125.00  90.00   72
 20  ω    113.00 138.00   0.50    6.00    --  113.25  77.00-150.00   50
 21  ω    141.00 173.00   0.50    6.00    --  113.25  77.00-150.00   64
 22  ω    102.00 142.00   0.50    6.00    --  113.25  45.00 120.00   80
 23  ω    136.00 177.00   0.50    6.00    --  113.25  30.00 120.00   82
 24  ω    101.00 176.00   0.50    6.00    --  113.25  30.00 -60.00  150
 25  ω     44.00  72.00   0.50    6.00    --  113.25 -61.00 120.00   56
 26  ω     74.00 109.00   0.50    6.00    --  113.25-125.00   0.00   70
 27  ω     48.00  90.00   0.50    6.00    --  113.25 -95.00  90.00   84
 28  ω    102.00 133.00   0.50    6.00    --  113.25  30.00 120.00   62
 29  ω     43.00  73.00   0.50    6.00    --  113.25 -61.00 -90.00   60
 30  ω    109.00 171.00   0.50    6.00    --  113.25  61.00  30.00  124
 31  ω    150.00 176.00   0.50    6.00    --  113.25  45.00 120.00   52
 32  ω     52.00  83.00   0.50    6.00    --  113.25 -95.00 -90.00   62
 33  ω     44.00  74.00   0.50    6.00    --  113.25 -61.00 150.00   60
 34  ω    112.00 155.00   0.50    6.00    --  113.25  30.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0860224000
_diffrn_orient_matrix_UB_12      -0.0103626000
_diffrn_orient_matrix_UB_13      -0.0713488000
_diffrn_orient_matrix_UB_21      -0.0525730000
_diffrn_orient_matrix_UB_22      0.0541367000
_diffrn_orient_matrix_UB_23      0.0390938000
_diffrn_orient_matrix_UB_31      0.0397840000
_diffrn_orient_matrix_UB_32      0.0493376000
_diffrn_orient_matrix_UB_33      -0.0579971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8485
_reflns_number_total             9428
_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 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.128
_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)+(0.0931P)²+5.1330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1596
_refine_special_details          
;
Several crystals were tried and most of them 
showed poor quality diffraction with multiple 
twin/crack. The best among them was used for the 
final data collection. 

Compound crystallized in P21/n with Z=8, and 
Z'=2. Elongated ellipsoids and residual 
electron density peaks near the NO2 moieties 
[N1N,O2N-O4N] and [N13N,O14N-O15N], suggested 
disorder and was modeled between two positions. 
Additional residual electron density peaks near 
the former suggested there is additional 
disorder with water molecules.


Hydrogen atom close to O2 and O2b were located 
from the residual electron density peaks and 
were set riding on the parent atoms with 
idealized distances. 

Appropriate restraints and constraints were 
added to keep the bond distances, angles, and 
thermal ellipsoids of the disordered groups 
meaningful. 

For the final least squares refinement cycles,
the occupancies of the disordered atoms were 
fixed to reach convergence. 


Given the extensive disorder, the hydrogen 
atoms on the remaining water molecules 
were placed geometrically and were set riding 
on their parent atoms.

Final Formula C18H27CoN4O2.1.92(H2O).2(NO3)
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O2M-O3M \\sim O3M-O4M \\sim O4M-O2M
 with sigma of 0.04
 N1M-O2M \\sim N1M-O3M \\sim N1M-O4M
 with sigma of 0.02
 O14M-O15M \\sim O15M-O16M \\sim O16M-O14M
 with sigma of 0.04
 N13M-O14M \\sim N13M-O15M \\sim N13M-O16M
 with sigma of 0.02
 O2N-O3N \\sim O3N-O4N \\sim O4N-O2N
 with sigma of 0.01
 N1N-O2N \\sim N1N-O3N \\sim N1N-O4N
 with sigma of 0.01
3. Restrained planarity
 O2M, O3M, O4M, N1M
 with sigma of 0.1
 O14M, O15M, O16M, N13M
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O2M \\sim O3M \\sim O4M \\sim N1M: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O2N \\sim O3N \\sim O4N \\sim N1N \\sim O2M \\sim O3M \\sim O4M \\sim N1M:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O14M \\sim O15M \\sim O16M \\sim N13M: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O14N \\sim O15N \\sim O16N \\sim N13N \\sim O14M \\sim O15M \\sim O16M \\sim
N13M: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(O2M) = Uanis(O2N)
Uanis(N13M) = Uanis(N13N)
5. Rigid body (RIGU) restrains
 O2M, O3M, O4M, N1M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2N, O3N, O4N, N1N, O2M, O3M, O4M, N1M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O14M, O15M, O16M, N13M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O14N, O15N, O16N, N13N, O14M, O15M, O16M, N13M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(N1M)=Sof(O2M)=Sof(O3M)=Sof(O4M)=Sof(O1V)=Sof(H1VA)=Sof(H1VB)=1-FVAR(1)
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=Sof(O2N)=Sof(O3N)=Sof(O4N)=Sof(N1N)=FVAR(1)
 Sof(N13M)=Sof(O14M)=Sof(O15M)=Sof(O16M)=1-FVAR(2)
 Sof(O14N)=Sof(O15N)=Sof(O16N)=Sof(N13N)=FVAR(2)
 Fixed Sof: O4W(0.84) H4WA(0.84) H4WB(0.84)
7.a Riding coordinates:
 O2(H2), O2B(H2BA), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O1W(H1WA,
 H1WB), O1V(H1VA,H1VB)
7.b Free rotating group:
 N1M(O2M,O3M,O4M), N13M(O14M,O15M,O16M)
7.c Ternary CH refined with riding coordinates:
 N2(H2A), N3(H3), C8(H8), C17(H17), N2B(H2BB), N3B(H3B), C8B(H8B), C17B(H17B)
7.d Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C15(H15A,H15B), C16(H16A,H16B), C6B(H6BA,H6BB),
 C7B(H7BA,H7BB), C15B(H15C,H15D), C16B(H16C,H16D)
7.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2B), C3(H3A), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C1B(H1B), C2B(H2BC), C3B(H3BA), C4B(H4B), C10B(H10B), C11B(H11B), C12B(H12B),
 C13B(H13B)
7.f Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C9B(H9BA,H9BB,H9BC), C18B(H18D,H18E,H18F)
;
_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 0.85369(3) 0.40203(2) 0.15227(3) 0.02109(13) Uani 1 1 d . . . . .
O1 O 0.72245(14) 0.40010(9) 0.16452(13) 0.0233(4) Uani 1 1 d . . . . .
O2 O 0.88642(14) 0.34730(10) 0.25334(13) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.862699 0.351906 0.299289 0.073(17) Uiso 1 1 d R . . . .
N1 N 0.83466(18) 0.32850(13) 0.07453(16) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.8137(2) 0.45313(13) 0.04784(17) 0.0295(6) Uani 1 1 d . . . . .
H2A H 0.857573 0.490302 0.047375 0.035 Uiso 1 1 calc R U . . .
N3 N 0.98908(19) 0.40557(13) 0.14974(18) 0.0296(6) Uani 1 1 d . . . . .
H3 H 0.999863 0.399382 0.088732 0.036 Uiso 1 1 calc R U . . .
N4 N 0.87615(18) 0.47860(12) 0.22346(15) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.8379(2) 0.26622(16) 0.0984(2) 0.0302(6) Uani 1 1 d . . . . .
H1 H 0.859871 0.255721 0.157304 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8107(2) 0.21740(16) 0.0407(2) 0.0322(7) Uani 1 1 d . . . . .
H2B H 0.815261 0.173871 0.058944 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7761(2) 0.23318(17) -0.0452(2) 0.0351(7) Uani 1 1 d . . . . .
H3A H 0.753993 0.200642 -0.086000 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7745(2) 0.29674(18) -0.0701(2) 0.0346(7) Uani 1 1 d . . . . .
H4 H 0.752021 0.308334 -0.128568 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8058(2) 0.34335(16) -0.0095(2) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.8162(3) 0.41292(17) -0.0309(2) 0.0341(7) Uani 1 1 d . . . . .
H6A H 0.876632 0.419665 -0.052029 0.041 Uiso 1 1 calc R U . . .
H6B H 0.764408 0.425876 -0.077419 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7172(2) 0.47774(15) 0.0542(2) 0.0301(6) Uani 1 1 d . . . . .
H7A H 0.684428 0.491079 -0.003755 0.036 Uiso 1 1 calc R U . . .
H7B H 0.721771 0.515411 0.093188 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6626(2) 0.42440(15) 0.08954(19) 0.0267(6) Uani 1 1 d . . . . .
H8 H 0.649072 0.389554 0.045303 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5707(2) 0.44855(16) 0.1135(2) 0.0330(7) Uani 1 1 d . . . . .
H9A H 0.538330 0.413157 0.137543 0.049 Uiso 1 1 calc R U . . .
H9B H 0.530544 0.465289 0.061585 0.049 Uiso 1 1 calc R U . . .
H9C H 0.583910 0.482789 0.156675 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8123(2) 0.50727(15) 0.2648(2) 0.0313(7) Uani 1 1 d . . . . .
H10 H 0.749788 0.491062 0.256635 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8346(3) 0.55918(16) 0.3183(2) 0.0372(8) Uani 1 1 d . . . . .
H11 H 0.788303 0.578930 0.346371 0.045 Uiso 1 1 calc R U . . .
C12 C 0.9263(3) 0.58207(16) 0.3304(2) 0.0412(9) Uani 1 1 d . . . . .
H12 H 0.943896 0.617287 0.368115 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9921(3) 0.55337(16) 0.2872(2) 0.0373(8) Uani 1 1 d . . . . .
H13 H 1.054947 0.568879 0.294360 0.045 Uiso 1 1 calc R U . . .
C14 C 0.9646(2) 0.50182(15) 0.2335(2) 0.0303(7) Uani 1 1 d . . . . .
C15 C 1.0290(2) 0.46878(17) 0.1819(2) 0.0332(7) Uani 1 1 d . . . . .
H15A H 1.038111 0.496044 0.132154 0.040 Uiso 1 1 calc R U . . .
H15B H 1.091217 0.462193 0.218529 0.040 Uiso 1 1 calc R U . . .
C16 C 1.0324(2) 0.35067(17) 0.2038(2) 0.0338(7) Uani 1 1 d . . . . .
H16A H 1.100990 0.357796 0.220477 0.041 Uiso 1 1 calc R U . . .
H16B H 1.022827 0.310342 0.170024 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9871(2) 0.34538(16) 0.2838(2) 0.0290(6) Uani 1 1 d . . . . .
H17 H 1.005523 0.383467 0.321640 0.035 Uiso 1 1 calc R U . . .
C18 C 1.0157(2) 0.28548(16) 0.3343(2) 0.0341(7) Uani 1 1 d . . . . .
H18A H 0.979204 0.281577 0.381674 0.051 Uiso 1 1 calc R U . . .
H18B H 1.083008 0.287540 0.358160 0.051 Uiso 1 1 calc R U . . .
H18C H 1.003634 0.248140 0.295963 0.051 Uiso 1 1 calc R U . . .
Co1B Co 0.68511(3) 0.31064(2) 0.36832(3) 0.02160(13) Uani 1 1 d . . . . .
O1B O 0.79199(14) 0.36628(10) 0.37067(12) 0.0228(4) Uani 1 1 d . . . . .
O2B O 0.66580(14) 0.30885(9) 0.24296(13) 0.0232(4) Uani 1 1 d . . . . .
H2BA H 0.680606 0.339587 0.212072 0.074(17) Uiso 1 1 d R . . . .
N1B N 0.76636(18) 0.23526(12) 0.37721(16) 0.0250(5) Uani 1 1 d . . . . .
N2B N 0.7136(2) 0.31113(12) 0.49479(17) 0.0304(6) Uani 1 1 d . . . . .
H2BB H 0.653870 0.318633 0.518160 0.036 Uiso 1 1 calc R U . . .
N3B N 0.57174(19) 0.25711(13) 0.35867(18) 0.0299(6) Uani 1 1 d . . . . .
H3B H 0.585021 0.220188 0.399683 0.036 Uiso 1 1 calc R U . . .
N4B N 0.59798(19) 0.38195(13) 0.37053(17) 0.0281(5) Uani 1 1 d . . . . .
C1B C 0.7958(2) 0.20515(15) 0.3102(2) 0.0276(6) Uani 1 1 d . . . . .
H1B H 0.773081 0.219163 0.252778 0.033 Uiso 1 1 calc R U . . .
C2B C 0.8580(2) 0.15460(15) 0.3231(2) 0.0314(7) Uani 1 1 d . . . . .
H2BC H 0.876857 0.133359 0.274965 0.038 Uiso 1 1 calc R U . . .
C3B C 0.8929(2) 0.13493(15) 0.4068(2) 0.0337(7) Uani 1 1 d . . . . .
H3BA H 0.937701 0.101164 0.416978 0.040 Uiso 1 1 calc R U . . .
C4B C 0.8614(2) 0.16529(15) 0.4756(2) 0.0332(7) Uani 1 1 d . . . . .
H4B H 0.883439 0.151985 0.533503 0.040 Uiso 1 1 calc R U . . .
C5B C 0.7977(2) 0.21503(15) 0.4591(2) 0.0289(6) Uani 1 1 d . . . . .
C6B C 0.7538(3) 0.24832(16) 0.5275(2) 0.0331(7) Uani 1 1 d . . . . .
H6BA H 0.703349 0.221044 0.544219 0.040 Uiso 1 1 calc R U . . .
H6BB H 0.801952 0.255240 0.579656 0.040 Uiso 1 1 calc R U . . .
C7B C 0.7781(3) 0.36672(16) 0.5191(2) 0.0327(7) Uani 1 1 d . . . . .
H7BA H 0.812788 0.360845 0.578716 0.039 Uiso 1 1 calc R U . . .
H7BB H 0.741104 0.406883 0.517577 0.039 Uiso 1 1 calc R U . . .
C8B C 0.8470(2) 0.37105(15) 0.45582(19) 0.0267(6) Uani 1 1 d . . . . .
H8B H 0.892045 0.334241 0.465536 0.032 Uiso 1 1 calc R U . . .
C9B C 0.9014(2) 0.43360(16) 0.4657(2) 0.0323(7) Uani 1 1 d . . . . .
H9BA H 0.857348 0.469664 0.454655 0.048 Uiso 1 1 calc R U . . .
H9BB H 0.945382 0.434777 0.424029 0.048 Uiso 1 1 calc R U . . .
H9BC H 0.936641 0.436797 0.524673 0.048 Uiso 1 1 calc R U . . .
C10B C 0.6210(2) 0.44470(16) 0.3708(2) 0.0316(7) Uani 1 1 d . . . . .
H10B H 0.683921 0.456504 0.366992 0.038 Uiso 1 1 calc R U . . .
C11B C 0.5556(3) 0.49211(17) 0.3766(3) 0.0390(8) Uani 1 1 d . . . . .
H11B H 0.573211 0.536053 0.376846 0.047 Uiso 1 1 calc R U . . .
C12B C 0.4637(3) 0.47468(19) 0.3819(3) 0.0441(9) Uani 1 1 d . . . . .
H12B H 0.417530 0.506662 0.385986 0.053 Uiso 1 1 calc R U . . .
C13B C 0.4399(3) 0.41093(19) 0.3813(3) 0.0403(8) Uani 1 1 d . . . . .
H13B H 0.377037 0.398294 0.384263 0.048 Uiso 1 1 calc R U . . .
C14B C 0.5089(2) 0.36501(16) 0.3761(2) 0.0327(7) Uani 1 1 d . . . . .
C15B C 0.4910(2) 0.29447(17) 0.3820(2) 0.0364(8) Uani 1 1 d . . . . .
H15C H 0.482125 0.283470 0.441706 0.044 Uiso 1 1 calc R U . . .
H15D H 0.432540 0.283018 0.342165 0.044 Uiso 1 1 calc R U . . .
C16B C 0.5548(2) 0.23178(15) 0.2686(2) 0.0296(6) Uani 1 1 d . . . . .
H16C H 0.488722 0.217099 0.253326 0.035 Uiso 1 1 calc R U . . .
H16D H 0.596761 0.194759 0.263854 0.035 Uiso 1 1 calc R U . . .
C17B C 0.5742(2) 0.28451(14) 0.2074(2) 0.0259(6) Uani 1 1 d . . . . .
H17B H 0.526233 0.319331 0.206756 0.031 Uiso 1 1 calc R U . . .
C18B C 0.5731(2) 0.26001(15) 0.1162(2) 0.0312(7) Uani 1 1 d . . . . .
H18D H 0.623428 0.228344 0.116214 0.047 Uiso 1 1 calc R U . . .
H18E H 0.582984 0.295914 0.078244 0.047 Uiso 1 1 calc R U . . .
H18F H 0.512061 0.239889 0.095031 0.047 Uiso 1 1 calc R U . . .
O2W O 0.5843(3) 0.42057(19) 0.8507(2) 0.0707(10) Uani 1 1 d . . . . .
H2WA H 0.575852 0.402296 0.800069 0.106 Uiso 1 1 d R U . . .
H2WB H 0.609682 0.457456 0.842489 0.106 Uiso 1 1 d R U . . .
O3W O 0.7581(2) 0.46300(16) 0.7086(2) 0.0605(8) Uani 1 1 d . . . . .
H3WA H 0.742021 0.483086 0.752689 0.091 Uiso 1 1 d R U . . .
H3WB H 0.767171 0.493326 0.672629 0.091 Uiso 1 1 d R U . . .
O4W O 0.8442(3) 0.3450(2) 0.7423(3) 0.0706(12) Uani 0.84 1 d . . P . .
H4WA H 0.802082 0.314621 0.735646 0.106 Uiso 0.84 1 d R U P . .
H4WB H 0.811602 0.380311 0.737876 0.106 Uiso 0.84 1 d R U P . .
O6N O 0.54717(18) 0.15816(11) 0.48646(16) 0.0354(5) Uani 1 1 d . . . . .
O7N O 0.63765(17) 0.11237(11) 0.40602(16) 0.0358(5) Uani 1 1 d . . . . .
O8N O 0.56012(17) 0.05475(10) 0.48663(15) 0.0314(5) Uani 1 1 d . . . . .
N5N N 0.58241(18) 0.10837(12) 0.45917(17) 0.0263(5) Uani 1 1 d . . . . .
O10N O 0.8646(2) 0.61462(14) 0.5135(2) 0.0498(7) Uani 1 1 d . . . . .
O11N O 0.73786(19) 0.55636(16) 0.5060(2) 0.0536(7) Uani 1 1 d . . . . .
O12N O 0.8471(3) 0.5510(2) 0.6191(2) 0.0832(12) Uani 1 1 d . . . . .
N9N N 0.8159(2) 0.57448(17) 0.5461(2) 0.0457(8) Uani 1 1 d . . . . .
O1W O 0.7684(4) 0.7372(3) 0.7576(3) 0.0654(16) Uani 0.666(6) 1 d . . P A 1
H1WA H 0.760001 0.696128 0.750295 0.098 Uiso 0.666(6) 1 d R U P A 1
H1WB H 0.788501 0.741608 0.812845 0.098 Uiso 0.666(6) 1 d R U P A 1
O2N O 0.6416(6) 0.6374(4) 0.8192(6) 0.085(2) Uani 0.666(6) 1 d D U P A 1
O3N O 0.6745(6) 0.5355(3) 0.8397(4) 0.081(2) Uani 0.666(6) 1 d D U P A 1
O4N O 0.7775(5) 0.6029(5) 0.8521(9) 0.171(4) Uani 0.666(6) 1 d D U P A 1
N1N N 0.6921(3) 0.5920(2) 0.8322(4) 0.0509(14) Uani 0.666(6) 1 d D U P A 1
O14N O 0.5083(4) 0.3528(4) 0.6930(5) 0.0496(18) Uani 0.769(8) 1 d . U P B 1
O15N O 0.5668(5) 0.2867(2) 0.6026(4) 0.0819(19) Uani 0.769(8) 1 d . U P B 1
O16N O 0.5522(5) 0.3721(3) 0.5691(4) 0.0823(17) Uani 0.769(8) 1 d . U P B 1
N13N N 0.5495(4) 0.3374(2) 0.6288(3) 0.0397(10) Uani 0.769(8) 1 d . U P B 1
N1M N 0.6942(7) 0.6817(5) 0.7728(6) 0.095(4) Uani 0.334(6) 1 d DG U P A 2
O2M O 0.6444(13) 0.6590(7) 0.8241(12) 0.085(2) Uani 0.334(6) 1 d DG U P A 2
O3M O 0.7420(8) 0.6454(7) 0.7343(8) 0.105(4) Uani 0.334(6) 1 d DG U P A 2
O4M O 0.6956(11) 0.7411(5) 0.7601(8) 0.111(4) Uani 0.334(6) 1 d DG U P A 2
N13M N 0.5737(8) 0.3418(5) 0.6489(8) 0.0397(10) Uani 0.231(8) 1 d DG U P B 2
O14M O 0.6060(12) 0.3868(5) 0.6095(11) 0.056(3) Uani 0.231(8) 1 d DG U P B 2
O15M O 0.4961(10) 0.3477(9) 0.6730(15) 0.039(4) Uani 0.231(8) 1 d DG U P B 2
O16M O 0.6197(13) 0.2909(6) 0.6644(14) 0.075(4) Uani 0.231(8) 1 d DG U P B 2
O1V O 0.6262(11) 0.5613(9) 0.8532(11) 0.114(7) Uani 0.334(6) 1 d . . P A 3
H1VA H 0.614416 0.531350 0.814237 0.171 Uiso 0.334(6) 1 d R U P A 3
H1VB H 0.677066 0.548450 0.886757 0.171 Uiso 0.334(6) 1 d R U P A 3


_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 1.929(2) . ?
Co1 O2 1.944(2) . ?
Co1 N1 1.948(3) . ?
Co1 N2 1.956(3) . ?
Co1 N3 1.956(3) . ?
Co1 N4 1.942(3) . ?
O1 C8 1.430(3) . ?
O2 H2 0.8501 . ?
O2 C17 1.450(3) . ?
N1 C1 1.349(4) . ?
N1 C5 1.349(4) . ?
N2 H2A 1.0000 . ?
N2 C6 1.495(4) . ?
N2 C7 1.499(4) . ?
N3 H3 1.0000 . ?
N3 C15 1.491(4) . ?
N3 C16 1.496(4) . ?
N4 C10 1.346(4) . ?
N4 C14 1.346(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(5) . ?
C2 H2B 0.9500 . ?
C2 C3 1.393(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 C6 1.501(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.517(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.373(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 C15 1.493(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.506(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.498(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Co1B O1B 1.921(2) . ?
Co1B O2B 1.935(2) . ?
Co1B N1B 1.950(3) . ?
Co1B N2B 1.953(3) . ?
Co1B N3B 1.961(3) . ?
Co1B N4B 1.948(3) . ?
O1B C8B 1.437(3) . ?
O2B H2BA 0.8503 . ?
O2B C17B 1.437(3) . ?
N1B C1B 1.348(4) . ?
N1B C5B 1.354(4) . ?
N2B H2BB 1.0000 . ?
N2B C6B 1.488(4) . ?
N2B C7B 1.494(4) . ?
N3B H3B 1.0000 . ?
N3B C15B 1.493(4) . ?
N3B C16B 1.487(4) . ?
N4B C10B 1.349(4) . ?
N4B C14B 1.346(4) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.375(5) . ?
C2B H2BC 0.9500 . ?
C2B C3B 1.387(5) . ?
C3B H3BA 0.9500 . ?
C3B C4B 1.387(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.379(5) . ?
C5B C6B 1.499(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.514(4) . ?
C8B H8B 1.0000 . ?
C8B C9B 1.516(4) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.377(5) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.388(5) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.372(6) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.391(5) . ?
C14B C15B 1.498(5) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.513(4) . ?
C17B H17B 1.0000 . ?
C17B C18B 1.513(4) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
O2W H2WA 0.8697 . ?
O2W H2WB 0.8700 . ?
O3W H3WA 0.8699 . ?
O3W H3WB 0.8702 . ?
O4W H4WA 0.8699 . ?
O4W H4WB 0.8701 . ?
O6N N5N 1.260(3) . ?
O7N N5N 1.243(3) . ?
O8N N5N 1.257(3) . ?
O10N N9N 1.252(5) . ?
O11N N9N 1.251(4) . ?
O12N N9N 1.257(5) . ?
O1W H1WA 0.8697 . ?
O1W H1WB 0.8695 . ?
O2N N1N 1.191(7) . ?
O3N N1N 1.214(6) . ?
O4N N1N 1.238(7) . ?
O14N N13N 1.288(6) . ?
O15N N13N 1.175(6) . ?
O16N N13N 1.187(7) . ?
N1M O2M 1.2524 . ?
N1M O3M 1.2423 . ?
N1M O4M 1.2544 . ?
N13M O14M 1.2531 . ?
N13M O15M 1.2413 . ?
N13M O16M 1.2524 . ?
O1V H1VA 0.8693 . ?
O1V H1VB 0.8699 . ?

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 91.01(8) . . ?
O1 Co1 N1 90.33(10) . . ?
O1 Co1 N2 86.30(10) . . ?
O1 Co1 N3 175.42(10) . . ?
O1 Co1 N4 91.94(10) . . ?
O2 Co1 N1 92.10(10) . . ?
O2 Co1 N2 176.11(10) . . ?
O2 Co1 N3 85.94(10) . . ?
N1 Co1 N2 85.11(11) . . ?
N1 Co1 N3 93.19(11) . . ?
N2 Co1 N3 96.91(12) . . ?
N4 Co1 O2 91.17(9) . . ?
N4 Co1 N1 175.99(10) . . ?
N4 Co1 N2 91.73(11) . . ?
N4 Co1 N3 84.72(11) . . ?
C8 O1 Co1 112.28(17) . . ?
Co1 O2 H2 123.0 . . ?
C17 O2 Co1 112.28(17) . . ?
C17 O2 H2 104.1 . . ?
C1 N1 Co1 126.1(2) . . ?
C5 N1 Co1 114.7(2) . . ?
C5 N1 C1 118.8(3) . . ?
Co1 N2 H2A 109.2 . . ?
C6 N2 Co1 109.8(2) . . ?
C6 N2 H2A 109.2 . . ?
C6 N2 C7 113.2(3) . . ?
C7 N2 Co1 106.27(18) . . ?
C7 N2 H2A 109.2 . . ?
Co1 N3 H3 109.0 . . ?
C15 N3 Co1 110.9(2) . . ?
C15 N3 H3 109.0 . . ?
C15 N3 C16 112.5(3) . . ?
C16 N3 Co1 106.48(19) . . ?
C16 N3 H3 109.0 . . ?
C10 N4 Co1 125.3(2) . . ?
C14 N4 Co1 115.3(2) . . ?
C14 N4 C10 119.4(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2B 120.8 . . ?
C1 C2 C3 118.5(3) . . ?
C3 C2 H2B 120.8 . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 114.4(3) . . ?
C4 C5 C6 124.1(3) . . ?
N2 C6 C5 110.0(2) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
N2 C7 C8 108.3(2) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
O1 C8 C7 106.3(2) . . ?
O1 C8 H8 109.5 . . ?
O1 C8 C9 110.3(2) . . ?
C7 C8 H8 109.5 . . ?
C7 C8 C9 111.8(3) . . ?
C9 C8 H8 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10 118.9 . . ?
N4 C10 C11 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.5(3) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
N4 C14 C13 121.5(3) . . ?
N4 C14 C15 115.4(3) . . ?
C13 C14 C15 123.1(3) . . ?
N3 C15 C14 110.6(3) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
N3 C16 C17 109.2(3) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
O2 C17 C16 105.7(2) . . ?
O2 C17 H17 109.0 . . ?
O2 C17 C18 111.7(3) . . ?
C16 C17 H17 109.0 . . ?
C18 C17 C16 112.4(3) . . ?
C18 C17 H17 109.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1B Co1B O2B 90.73(8) . . ?
O1B Co1B N1B 90.93(9) . . ?
O1B Co1B N2B 86.72(10) . . ?
O1B Co1B N3B 175.98(10) . . ?
O1B Co1B N4B 93.13(10) . . ?
O2B Co1B N1B 92.38(10) . . ?
O2B Co1B N2B 176.10(10) . . ?
O2B Co1B N3B 86.07(10) . . ?
O2B Co1B N4B 92.68(10) . . ?
N1B Co1B N2B 84.71(11) . . ?
N1B Co1B N3B 91.63(11) . . ?
N2B Co1B N3B 96.60(12) . . ?
N4B Co1B N1B 173.47(10) . . ?
N4B Co1B N2B 90.41(11) . . ?
N4B Co1B N3B 84.60(11) . . ?
C8B O1B Co1B 112.13(17) . . ?
Co1B O2B H2BA 123.6 . . ?
C17B O2B Co1B 111.69(17) . . ?
C17B O2B H2BA 110.2 . . ?
C1B N1B Co1B 125.5(2) . . ?
C1B N1B C5B 119.5(3) . . ?
C5B N1B Co1B 114.9(2) . . ?
Co1B N2B H2BB 108.7 . . ?
C6B N2B Co1B 110.46(19) . . ?
C6B N2B H2BB 108.7 . . ?
C6B N2B C7B 113.8(3) . . ?
C7B N2B Co1B 106.31(18) . . ?
C7B N2B H2BB 108.7 . . ?
Co1B N3B H3B 108.6 . . ?
C15B N3B Co1B 110.8(2) . . ?
C15B N3B H3B 108.6 . . ?
C16B N3B Co1B 106.27(18) . . ?
C16B N3B H3B 108.6 . . ?
C16B N3B C15B 113.8(3) . . ?
C10B N4B Co1B 125.6(2) . . ?
C14B N4B Co1B 115.1(2) . . ?
C14B N4B C10B 119.3(3) . . ?
N1B C1B H1B 119.3 . . ?
N1B C1B C2B 121.5(3) . . ?
C2B C1B H1B 119.3 . . ?
C1B C2B H2BC 120.3 . . ?
C1B C2B C3B 119.4(3) . . ?
C3B C2B H2BC 120.3 . . ?
C2B C3B H3BA 120.5 . . ?
C2B C3B C4B 119.0(3) . . ?
C4B C3B H3BA 120.5 . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B C3B 119.2(3) . . ?
C5B C4B H4B 120.4 . . ?
N1B C5B C4B 121.3(3) . . ?
N1B C5B C6B 114.7(3) . . ?
C4B C5B C6B 123.9(3) . . ?
N2B C6B C5B 110.3(2) . . ?
N2B C6B H6BA 109.6 . . ?
N2B C6B H6BB 109.6 . . ?
C5B C6B H6BA 109.6 . . ?
C5B C6B H6BB 109.6 . . ?
H6BA C6B H6BB 108.1 . . ?
N2B C7B H7BA 109.9 . . ?
N2B C7B H7BB 109.9 . . ?
N2B C7B C8B 109.0(2) . . ?
H7BA C7B H7BB 108.3 . . ?
C8B C7B H7BA 109.9 . . ?
C8B C7B H7BB 109.9 . . ?
O1B C8B C7B 106.4(3) . . ?
O1B C8B H8B 109.4 . . ?
O1B C8B C9B 110.5(2) . . ?
C7B C8B H8B 109.4 . . ?
C7B C8B C9B 111.6(3) . . ?
C9B C8B H8B 109.4 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N4B C10B H10B 119.1 . . ?
N4B C10B C11B 121.8(3) . . ?
C11B C10B H10B 119.1 . . ?
C10B C11B H11B 120.5 . . ?
C10B C11B C12B 119.0(3) . . ?
C12B C11B H11B 120.5 . . ?
C11B C12B H12B 120.3 . . ?
C13B C12B C11B 119.5(3) . . ?
C13B C12B H12B 120.3 . . ?
C12B C13B H13B 120.4 . . ?
C12B C13B C14B 119.1(3) . . ?
C14B C13B H13B 120.4 . . ?
N4B C14B C13B 121.3(3) . . ?
N4B C14B C15B 115.9(3) . . ?
C13B C14B C15B 122.7(3) . . ?
N3B C15B C14B 110.4(3) . . ?
N3B C15B H15C 109.6 . . ?
N3B C15B H15D 109.6 . . ?
C14B C15B H15C 109.6 . . ?
C14B C15B H15D 109.6 . . ?
H15C C15B H15D 108.1 . . ?
N3B C16B H16C 109.9 . . ?
N3B C16B H16D 109.9 . . ?
N3B C16B C17B 108.9(2) . . ?
H16C C16B H16D 108.3 . . ?
C17B C16B H16C 109.9 . . ?
C17B C16B H16D 109.9 . . ?
O2B C17B C16B 105.3(2) . . ?
O2B C17B H17B 109.6 . . ?
O2B C17B C18B 110.6(2) . . ?
C16B C17B H17B 109.6 . . ?
C18B C17B C16B 112.2(3) . . ?
C18B C17B H17B 109.6 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
O7N N5N O6N 120.5(2) . . ?
O7N N5N O8N 121.0(2) . . ?
O8N N5N O6N 118.5(2) . . ?
O10N N9N O12N 119.3(3) . . ?
O11N N9N O10N 120.9(4) . . ?
O11N N9N O12N 119.7(4) . . ?
H1WA O1W H1WB 104.6 . . ?
O2N N1N O3N 131.0(6) . . ?
O2N N1N O4N 116.7(6) . . ?
O3N N1N O4N 111.6(5) . . ?
O15N N13N O14N 130.3(5) . . ?
O15N N13N O16N 103.8(5) . . ?
O16N N13N O14N 122.7(5) . . ?
O2M N1M O4M 120.0 . . ?
O3M N1M O2M 120.0 . . ?
O3M N1M O4M 119.9 . . ?
O15M N13M O14M 119.9 . . ?
O15M N13M O16M 119.9 . . ?
O16M N13M O14M 120.2 . . ?
H1VA O1V H1VB 104.5 . . ?

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 C8 C7 -34.5(3) . . . . ?
Co1 O1 C8 C9 -155.9(2) . . . . ?
Co1 O2 C17 C16 -33.7(3) . . . . ?
Co1 O2 C17 C18 -156.2(2) . . . . ?
Co1 N1 C1 C2 170.5(2) . . . . ?
Co1 N1 C5 C4 -169.2(2) . . . . ?
Co1 N1 C5 C6 14.2(3) . . . . ?
Co1 N2 C6 C5 25.0(3) . . . . ?
Co1 N2 C7 C8 -40.5(3) . . . . ?
Co1 N3 C15 C14 19.1(3) . . . . ?
Co1 N3 C16 C17 -41.3(3) . . . . ?
Co1 N4 C10 C11 176.0(2) . . . . ?
Co1 N4 C14 C13 -175.5(2) . . . . ?
Co1 N4 C14 C15 5.4(3) . . . . ?
N1 C1 C2 C3 -1.7(5) . . . . ?
N1 C5 C6 N2 -25.8(4) . . . . ?
N2 C7 C8 O1 49.2(3) . . . . ?
N2 C7 C8 C9 169.6(3) . . . . ?
N3 C16 C17 O2 49.0(3) . . . . ?
N3 C16 C17 C18 171.0(3) . . . . ?
N4 C10 C11 C12 -0.6(5) . . . . ?
N4 C14 C15 N3 -16.1(4) . . . . ?
C1 N1 C5 C4 3.8(4) . . . . ?
C1 N1 C5 C6 -172.8(3) . . . . ?
C1 C2 C3 C4 2.9(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 N1 -2.6(5) . . . . ?
C3 C4 C5 C6 173.7(3) . . . . ?
C4 C5 C6 N2 157.6(3) . . . . ?
C5 N1 C1 C2 -1.7(5) . . . . ?
C6 N2 C7 C8 80.1(3) . . . . ?
C7 N2 C6 C5 -93.6(3) . . . . ?
C10 N4 C14 C13 1.8(4) . . . . ?
C10 N4 C14 C15 -177.3(3) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 N4 -1.0(5) . . . . ?
C12 C13 C14 C15 178.0(3) . . . . ?
C13 C14 C15 N3 164.8(3) . . . . ?
C14 N4 C10 C11 -1.0(5) . . . . ?
C15 N3 C16 C17 80.3(3) . . . . ?
C16 N3 C15 C14 -100.1(3) . . . . ?
Co1B O1B C8B C7B -33.9(3) . . . . ?
Co1B O1B C8B C9B -155.2(2) . . . . ?
Co1B O2B C17B C16B -37.2(3) . . . . ?
Co1B O2B C17B C18B -158.6(2) . . . . ?
Co1B N1B C1B C2B 175.8(2) . . . . ?
Co1B N1B C5B C4B -175.0(2) . . . . ?
Co1B N1B C5B C6B 8.2(3) . . . . ?
Co1B N2B C6B C5B 23.9(3) . . . . ?
Co1B N2B C7B C8B -39.3(3) . . . . ?
Co1B N3B C15B C14B 19.4(4) . . . . ?
Co1B N3B C16B C17B -40.4(3) . . . . ?
Co1B N4B C10B C11B -176.9(3) . . . . ?
Co1B N4B C14B C13B 177.8(3) . . . . ?
Co1B N4B C14B C15B 1.5(4) . . . . ?
N1B C1B C2B C3B -1.4(5) . . . . ?
N1B C5B C6B N2B -21.1(4) . . . . ?
N2B C7B C8B O1B 48.1(3) . . . . ?
N2B C7B C8B C9B 168.7(3) . . . . ?
N3B C16B C17B O2B 50.9(3) . . . . ?
N3B C16B C17B C18B 171.3(3) . . . . ?
N4B C10B C11B C12B -0.2(5) . . . . ?
N4B C14B C15B N3B -13.9(4) . . . . ?
C1B N1B C5B C4B 1.9(4) . . . . ?
C1B N1B C5B C6B -174.9(3) . . . . ?
C1B C2B C3B C4B 2.4(5) . . . . ?
C2B C3B C4B C5B -1.3(5) . . . . ?
C3B C4B C5B N1B -0.8(5) . . . . ?
C3B C4B C5B C6B 175.6(3) . . . . ?
C4B C5B C6B N2B 162.2(3) . . . . ?
C5B N1B C1B C2B -0.7(4) . . . . ?
C6B N2B C7B C8B 82.5(3) . . . . ?
C7B N2B C6B C5B -95.6(3) . . . . ?
C10B N4B C14B C13B 0.7(5) . . . . ?
C10B N4B C14B C15B -175.6(3) . . . . ?
C10B C11B C12B C13B -0.1(6) . . . . ?
C11B C12B C13B C14B 0.7(6) . . . . ?
C12B C13B C14B N4B -1.0(6) . . . . ?
C12B C13B C14B C15B 175.1(4) . . . . ?
C13B C14B C15B N3B 169.9(3) . . . . ?
C14B N4B C10B C11B -0.1(5) . . . . ?
C15B N3B C16B C17B 81.8(3) . . . . ?
C16B N3B C15B C14B -100.3(3) . . . . ?

_olex2_submission_original_sample_id KSB_240416_SDc_KSSV46
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.791
