# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_100K
_database_code_depnum_ccdc_archive 'CCDC 1999652'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-22 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         ?
_chemical_formula_sum            'C26 H32 Co N10'
_chemical_formula_weight         543.54

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9101(5)
_cell_length_b                   12.1453(7)
_cell_length_c                   23.8104(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.565(3)
_cell_angle_gamma                90
_cell_volume                     2576.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5201
_cell_measurement_theta_min      1.711
_cell_measurement_theta_max      30.572

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.702
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52614
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         30.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7827
_reflns_number_gt                5201
_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 APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'CrystalMaker 10.4.2'
_computing_publication_material  'Encifer (Allen et al, 2004)'
_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)+(0.0396P)²+1.1965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7827
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.92449(3) 0.22338(2) 0.12680(2) 0.01496(8) Uani 1 1 d . . . . .
N8 N 0.5594(3) 0.3866(2) -0.06735(9) 0.0528(7) Uani 1 1 d . . . . .
N1 N 0.93882(18) 0.04023(13) 0.15687(7) 0.0161(3) Uani 1 1 d . . . . .
N5 N 0.72684(19) 0.25417(13) 0.15494(7) 0.0188(4) Uani 1 1 d . . . . .
N3 N 1.02891(18) 0.39706(13) 0.11856(7) 0.0162(3) Uani 1 1 d . . . . .
N4 N 1.12028(18) 0.18922(13) 0.10006(7) 0.0159(3) Uani 1 1 d . . . . .
N2 N 1.00378(18) 0.23863(13) 0.20167(7) 0.0150(3) Uani 1 1 d . . . . .
C23 C 0.9306(2) 0.49852(16) 0.11255(9) 0.0191(4) Uani 1 1 d . . . . .
C6 C 0.9765(2) 0.15957(16) 0.23965(8) 0.0168(4) Uani 1 1 d . . . . .
N6 N 0.84413(19) 0.21227(13) 0.05089(8) 0.0200(4) Uani 1 1 d . . . . .
N7 N 0.7011(2) 0.22027(15) -0.03753(8) 0.0278(4) Uani 1 1 d . . . . .
C21 C 0.8455(2) -0.15583(17) 0.16444(10) 0.0249(5) Uani 1 1 d . . . . .
H21A H 0.783762 -0.210128 0.146210 0.037 Uiso 1 1 calc R U . . .
H21B H 0.946737 -0.182566 0.167262 0.037 Uiso 1 1 calc R U . . .
H21C H 0.807866 -0.141641 0.201373 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8084(2) 0.47769(17) 0.06837(9) 0.0232(5) Uani 1 1 d . . . . .
H25A H 0.746469 0.542022 0.064679 0.035 Uiso 1 1 calc R U . . .
H25B H 0.854025 0.461604 0.032944 0.035 Uiso 1 1 calc R U . . .
H25C H 0.747862 0.416357 0.079712 0.035 Uiso 1 1 calc R U . . .
C10 C 1.0757(2) 0.33125(16) 0.21652(9) 0.0172(4) Uani 1 1 d . . . . .
C17 C 1.1777(2) 0.08782(16) 0.10754(8) 0.0170(4) Uani 1 1 d . . . . .
C7 C 1.0152(2) 0.17423(17) 0.29553(9) 0.0196(4) Uani 1 1 d . . . . .
H7 H 0.998831 0.118553 0.321576 0.023 Uiso 1 1 calc R U . . .
C14 C 1.3282(2) 0.24102(17) 0.04460(9) 0.0211(4) Uani 1 1 d . . . . .
H14 H 1.380523 0.294632 0.024919 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6815(2) -0.00861(17) 0.12483(10) 0.0241(5) Uani 1 1 d . . . . .
H22A H 0.620515 -0.064967 0.107918 0.036 Uiso 1 1 calc R U . . .
H22B H 0.643804 0.008479 0.161440 0.036 Uiso 1 1 calc R U . . .
H22C H 0.678533 0.056257 0.101801 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0785(2) 0.27272(17) 0.31197(9) 0.0237(5) Uani 1 1 d . . . . .
H8 H 1.099806 0.285837 0.349690 0.028 Uiso 1 1 calc R U . . .
C16 C 1.3083(2) 0.05726(17) 0.08082(9) 0.0219(5) Uani 1 1 d . . . . .
H16 H 1.345439 -0.013985 0.084418 0.026 Uiso 1 1 calc R U . . .
C12 C 1.1233(2) 0.37872(16) 0.06840(9) 0.0198(4) Uani 1 1 d . . . . .
H12A H 1.201053 0.434511 0.066960 0.024 Uiso 1 1 calc R U . . .
H12B H 1.061909 0.385292 0.034692 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8428(2) -0.04921(16) 0.13010(9) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.9044(2) 0.05595(16) 0.21697(8) 0.0179(4) Uani 1 1 d . . . . .
H5A H 0.940536 -0.006975 0.238226 0.022 Uiso 1 1 calc R U . . .
H5B H 0.796485 0.060373 0.221579 0.022 Uiso 1 1 calc R U . . .
C2 C 0.6266(3) 0.3109(2) -0.05128(9) 0.0307(5) Uani 1 1 d . . . . .
C15 C 1.3831(2) 0.13440(18) 0.04859(9) 0.0236(5) Uani 1 1 d . . . . .
H15 H 1.469839 0.114712 0.029664 0.028 Uiso 1 1 calc R U . . .
C11 C 1.1272(2) 0.40353(16) 0.16926(9) 0.0185(4) Uani 1 1 d . . . . .
H11A H 1.130478 0.479220 0.182208 0.022 Uiso 1 1 calc R U . . .
H11B H 1.228314 0.382431 0.159060 0.022 Uiso 1 1 calc R U . . .
C26 C 1.0219(3) 0.60070(17) 0.09647(10) 0.0261(5) Uani 1 1 d . . . . .
H26A H 0.956014 0.662958 0.093077 0.039 Uiso 1 1 calc R U . . .
H26B H 1.096138 0.615030 0.125026 0.039 Uiso 1 1 calc R U . . .
H26C H 1.070515 0.588047 0.061264 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8535(2) 0.51932(17) 0.16868(9) 0.0226(5) Uani 1 1 d . . . . .
H24A H 0.790785 0.583346 0.165604 0.034 Uiso 1 1 calc R U . . .
H24B H 0.793232 0.456676 0.178234 0.034 Uiso 1 1 calc R U . . .
H24C H 0.928138 0.531000 0.197421 0.034 Uiso 1 1 calc R U . . .
C18 C 1.1019(2) 0.01808(16) 0.15089(9) 0.0183(4) Uani 1 1 d . . . . .
H18A H 1.115325 -0.058792 0.141096 0.022 Uiso 1 1 calc R U . . .
H18B H 1.150958 0.030176 0.186906 0.022 Uiso 1 1 calc R U . . .
C13 C 1.1946(2) 0.26590(16) 0.07040(8) 0.0177(4) Uani 1 1 d . . . . .
C9 C 1.1103(2) 0.35215(17) 0.27205(9) 0.0221(5) Uani 1 1 d . . . . .
H9 H 1.154214 0.418568 0.282565 0.027 Uiso 1 1 calc R U . . .
C20 C 0.9006(2) -0.07115(18) 0.07084(9) 0.0244(5) Uani 1 1 d . . . . .
H20A H 0.840808 -0.127598 0.053395 0.037 Uiso 1 1 calc R U . . .
H20B H 0.893808 -0.004844 0.049016 0.037 Uiso 1 1 calc R U . . .
H20C H 1.003274 -0.094773 0.072933 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7762(2) 0.21997(16) 0.00995(9) 0.0190(4) Uani 1 1 d . . . . .
N9 N 0.4759(2) 0.28135(14) 0.19431(8) 0.0263(4) Uani 1 1 d . . . . .
C3 C 0.6087(2) 0.26292(16) 0.17378(9) 0.0186(4) Uani 1 1 d . . . . .
N10 N 0.3467(2) 0.12877(15) 0.24239(8) 0.0276(4) Uani 1 1 d . . . . .
C4 C 0.4106(2) 0.19745(17) 0.21958(9) 0.0194(4) 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 N4 1.9085(16) . ?
Co1 N2 1.9201(17) . ?
Co1 N5 1.9270(17) . ?
Co1 N6 1.9421(18) . ?
Co1 N3 2.3145(16) . ?
Co1 N1 2.3400(16) . ?
N8 C2 1.160(3) . ?
N1 C5 1.479(3) . ?
N1 C18 1.486(2) . ?
N1 C19 1.519(3) . ?
N5 C3 1.153(3) . ?
N3 C12 1.484(2) . ?
N3 C11 1.486(3) . ?
N3 C23 1.518(2) . ?
N4 C17 1.345(2) . ?
N4 C13 1.347(3) . ?
N2 C10 1.341(2) . ?
N2 C6 1.343(2) . ?
C23 C25 1.528(3) . ?
C23 C24 1.530(3) . ?
C23 C26 1.534(3) . ?
C6 C7 1.383(3) . ?
C6 C5 1.510(3) . ?
N6 C1 1.146(3) . ?
N7 C1 1.308(3) . ?
N7 C2 1.325(3) . ?
C21 C19 1.532(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 C9 1.378(3) . ?
C10 C11 1.502(3) . ?
C17 C16 1.382(3) . ?
C17 C18 1.501(3) . ?
C7 C8 1.377(3) . ?
C7 H7 0.9300 . ?
C14 C13 1.379(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9300 . ?
C22 C19 1.524(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C16 C15 1.386(3) . ?
C16 H16 0.9300 . ?
C12 C13 1.511(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C19 C20 1.530(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C15 H15 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C9 H9 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N9 C3 1.305(3) . ?
N9 C4 1.321(3) . ?
N10 C4 1.150(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N2 90.09(7) . . ?
N4 Co1 N5 178.44(7) . . ?
N2 Co1 N5 89.29(7) . . ?
N4 Co1 N6 90.25(7) . . ?
N2 Co1 N6 178.45(7) . . ?
N5 Co1 N6 90.42(7) . . ?
N4 Co1 N3 78.48(6) . . ?
N2 Co1 N3 81.16(6) . . ?
N5 Co1 N3 102.83(6) . . ?
N6 Co1 N3 97.43(7) . . ?
N4 Co1 N1 81.26(6) . . ?
N2 Co1 N1 77.82(6) . . ?
N5 Co1 N1 97.20(6) . . ?
N6 Co1 N1 103.72(6) . . ?
N3 Co1 N1 150.64(6) . . ?
C5 N1 C18 109.19(16) . . ?
C5 N1 C19 112.14(15) . . ?
C18 N1 C19 112.18(15) . . ?
C5 N1 Co1 99.33(11) . . ?
C18 N1 Co1 101.14(11) . . ?
C19 N1 Co1 121.51(12) . . ?
C3 N5 Co1 173.70(16) . . ?
C12 N3 C11 109.12(15) . . ?
C12 N3 C23 112.14(15) . . ?
C11 N3 C23 111.62(15) . . ?
C12 N3 Co1 99.37(11) . . ?
C11 N3 Co1 102.32(11) . . ?
C23 N3 Co1 121.06(12) . . ?
C17 N4 C13 120.94(17) . . ?
C17 N4 Co1 120.19(13) . . ?
C13 N4 Co1 118.71(13) . . ?
C10 N2 C6 120.78(17) . . ?
C10 N2 Co1 119.77(13) . . ?
C6 N2 Co1 119.27(13) . . ?
N3 C23 C25 109.71(16) . . ?
N3 C23 C24 108.38(16) . . ?
C25 C23 C24 107.79(17) . . ?
N3 C23 C26 111.94(16) . . ?
C25 C23 C26 109.76(17) . . ?
C24 C23 C26 109.15(17) . . ?
N2 C6 C7 120.72(18) . . ?
N2 C6 C5 115.74(17) . . ?
C7 C6 C5 123.54(18) . . ?
C1 N6 Co1 166.55(16) . . ?
C1 N7 C2 117.81(19) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C10 C9 120.61(18) . . ?
N2 C10 C11 116.19(18) . . ?
C9 C10 C11 122.97(18) . . ?
N4 C17 C16 120.39(19) . . ?
N4 C17 C18 115.76(17) . . ?
C16 C17 C18 123.47(18) . . ?
C8 C7 C6 118.86(19) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C13 C14 C15 118.64(19) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C17 C16 C15 118.99(19) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N3 C12 C13 110.62(16) . . ?
N3 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1 C19 C22 109.27(16) . . ?
N1 C19 C20 108.56(16) . . ?
C22 C19 C20 107.81(18) . . ?
N1 C19 C21 112.00(17) . . ?
C22 C19 C21 109.13(17) . . ?
C20 C19 C21 109.96(17) . . ?
N1 C5 C6 111.21(16) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N8 C2 N7 174.7(3) . . ?
C16 C15 C14 119.89(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N3 C11 C10 113.32(16) . . ?
N3 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C18 C17 114.27(16) . . ?
N1 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
N1 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N4 C13 C14 120.89(18) . . ?
N4 C13 C12 115.77(17) . . ?
C14 C13 C12 123.33(18) . . ?
C10 C9 C8 119.00(19) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C1 N7 175.3(2) . . ?
C3 N9 C4 116.30(17) . . ?
N5 C3 N9 175.4(2) . . ?
N10 C4 N9 175.7(2) . . ?

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
C12 N3 C23 C25 69.9(2) . . . . ?
C11 N3 C23 C25 -167.35(16) . . . . ?
Co1 N3 C23 C25 -46.9(2) . . . . ?
C12 N3 C23 C24 -172.68(17) . . . . ?
C11 N3 C23 C24 -49.9(2) . . . . ?
Co1 N3 C23 C24 70.56(19) . . . . ?
C12 N3 C23 C26 -52.3(2) . . . . ?
C11 N3 C23 C26 70.5(2) . . . . ?
Co1 N3 C23 C26 -169.01(13) . . . . ?
C10 N2 C6 C7 3.3(3) . . . . ?
Co1 N2 C6 C7 -171.72(14) . . . . ?
C10 N2 C6 C5 -175.89(17) . . . . ?
Co1 N2 C6 C5 9.1(2) . . . . ?
C6 N2 C10 C9 -6.4(3) . . . . ?
Co1 N2 C10 C9 168.60(15) . . . . ?
C6 N2 C10 C11 168.32(17) . . . . ?
Co1 N2 C10 C11 -16.7(2) . . . . ?
C13 N4 C17 C16 -5.6(3) . . . . ?
Co1 N4 C17 C16 169.77(15) . . . . ?
C13 N4 C17 C18 167.57(18) . . . . ?
Co1 N4 C17 C18 -17.0(2) . . . . ?
N2 C6 C7 C8 1.9(3) . . . . ?
C5 C6 C7 C8 -179.05(18) . . . . ?
C6 C7 C8 C9 -3.8(3) . . . . ?
N4 C17 C16 C15 3.3(3) . . . . ?
C18 C17 C16 C15 -169.4(2) . . . . ?
C11 N3 C12 C13 67.6(2) . . . . ?
C23 N3 C12 C13 -168.22(17) . . . . ?
Co1 N3 C12 C13 -39.05(17) . . . . ?
C5 N1 C19 C22 70.6(2) . . . . ?
C18 N1 C19 C22 -166.14(17) . . . . ?
Co1 N1 C19 C22 -46.5(2) . . . . ?
C5 N1 C19 C20 -172.11(16) . . . . ?
C18 N1 C19 C20 -48.8(2) . . . . ?
Co1 N1 C19 C20 70.84(18) . . . . ?
C5 N1 C19 C21 -50.5(2) . . . . ?
C18 N1 C19 C21 72.8(2) . . . . ?
Co1 N1 C19 C21 -167.55(13) . . . . ?
C18 N1 C5 C6 66.81(19) . . . . ?
C19 N1 C5 C6 -168.22(15) . . . . ?
Co1 N1 C5 C6 -38.53(16) . . . . ?
N2 C6 C5 N1 25.6(2) . . . . ?
C7 C6 C5 N1 -153.52(18) . . . . ?
C17 C16 C15 C14 1.4(3) . . . . ?
C13 C14 C15 C16 -3.8(3) . . . . ?
C12 N3 C11 C10 -130.62(17) . . . . ?
C23 N3 C11 C10 104.88(18) . . . . ?
Co1 N3 C11 C10 -26.01(17) . . . . ?
N2 C10 C11 N3 30.5(2) . . . . ?
C9 C10 C11 N3 -154.89(18) . . . . ?
C5 N1 C18 C17 -130.27(18) . . . . ?
C19 N1 C18 C17 104.78(19) . . . . ?
Co1 N1 C18 C17 -26.18(18) . . . . ?
N4 C17 C18 N1 31.1(3) . . . . ?
C16 C17 C18 N1 -155.94(19) . . . . ?
C17 N4 C13 C14 3.1(3) . . . . ?
Co1 N4 C13 C14 -172.31(15) . . . . ?
C17 N4 C13 C12 -175.98(18) . . . . ?
Co1 N4 C13 C12 8.6(2) . . . . ?
C15 C14 C13 N4 1.6(3) . . . . ?
C15 C14 C13 C12 -179.4(2) . . . . ?
N3 C12 C13 N4 26.1(3) . . . . ?
N3 C12 C13 C14 -152.97(19) . . . . ?
N2 C10 C9 C8 4.3(3) . . . . ?
C11 C10 C9 C8 -170.07(19) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_280K
_database_code_depnum_ccdc_archive 'CCDC 1999714'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-06-22 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         ?
_chemical_formula_sum            'C26 H32 Co N10'
_chemical_formula_weight         543.54

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0233(6)
_cell_length_b                   12.2234(7)
_cell_length_c                   24.3561(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.471(3)
_cell_angle_gamma                90
_cell_volume                     2683.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    3070
_cell_measurement_theta_min      1.674
_cell_measurement_theta_max      30.483

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   0.792
_exptl_transmission_factor_max   0.845
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.674
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37318
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.774
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.774
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6331
_reflns_number_gt                3070
_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 APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'CrystalMaker 10.4.2'
_computing_publication_material  'Encifer (Allen et al, 2004)'
_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)+(0.0372P)²+1.2690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6331
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_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 0.40680(4) 0.22142(3) 0.12506(2) 0.04427(16) Uani 1 1 d . . . . .
N3 N 0.5188(3) 0.39183(19) 0.11817(10) 0.0441(6) Uani 1 1 d . . . . .
N6 N 0.3267(3) 0.2068(2) 0.04648(13) 0.0644(8) Uani 1 1 d . . . . .
N2 N 0.4955(3) 0.23815(19) 0.20138(10) 0.0409(6) Uani 1 1 d . . . . .
N1 N 0.4323(3) 0.04093(18) 0.15741(10) 0.0448(6) Uani 1 1 d . . . . .
N4 N 0.6104(3) 0.1858(2) 0.10120(10) 0.0448(7) Uani 1 1 d . . . . .
C10 C 0.5693(3) 0.3295(2) 0.21515(13) 0.0431(8) Uani 1 1 d . . . . .
C13 C 0.6828(4) 0.2618(3) 0.07291(13) 0.0487(8) Uani 1 1 d . . . . .
C23 C 0.4233(4) 0.4941(3) 0.11105(14) 0.0547(9) Uani 1 1 d . . . . .
N5 N 0.2055(3) 0.2541(2) 0.15256(12) 0.0601(8) Uani 1 1 d . . . . .
C2 C 0.0967(6) 0.2916(5) -0.05339(17) 0.120(2) Uani 1 1 d . . . . .
C6 C 0.4725(3) 0.1599(2) 0.23852(13) 0.0457(8) Uani 1 1 d . . . . .
C19 C 0.3380(4) -0.0505(3) 0.13139(15) 0.0591(10) Uani 1 1 d . . . . .
C1 C 0.2596(4) 0.2162(3) 0.00617(16) 0.0561(9) Uani 1 1 d . . . . .
C17 C 0.6676(3) 0.0864(3) 0.11016(13) 0.0477(8) Uani 1 1 d . . . . .
C14 C 0.8138(4) 0.2367(3) 0.04921(14) 0.0614(10) Uani 1 1 d . . . . .
H14 H 0.864857 0.289443 0.029980 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5939(3) 0.0193(2) 0.15238(13) 0.0517(9) Uani 1 1 d . . . . .
H18A H 0.606906 -0.057429 0.143571 0.062 Uiso 1 1 calc R U . . .
H18B H 0.644043 0.032424 0.187798 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6172(3) 0.3997(2) 0.16859(12) 0.0483(8) Uani 1 1 d . . . . .
H11A H 0.620524 0.475348 0.180672 0.058 Uiso 1 1 calc R U . . .
H11B H 0.716941 0.378826 0.159532 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4010(4) 0.0572(2) 0.21601(13) 0.0514(8) Uani 1 1 d . . . . .
H5A H 0.437745 -0.005138 0.237139 0.062 Uiso 1 1 calc R U . . .
H5B H 0.294607 0.061496 0.219834 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5162(4) 0.1746(3) 0.29279(13) 0.0562(9) Uani 1 1 d . . . . .
H7 H 0.501584 0.119883 0.318515 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6121(4) 0.3723(2) 0.07023(13) 0.0531(9) Uani 1 1 d . . . . .
H12A H 0.688726 0.427858 0.069426 0.064 Uiso 1 1 calc R U . . .
H12B H 0.551166 0.378270 0.036580 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7964(4) 0.0563(3) 0.08572(15) 0.0619(10) Uani 1 1 d . . . . .
H16 H 0.834331 -0.014072 0.090220 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6099(4) 0.3495(3) 0.26926(14) 0.0594(9) Uani 1 1 d . . . . .
H9 H 0.655886 0.414973 0.279382 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3041(4) 0.4741(3) 0.06570(15) 0.0686(11) Uani 1 1 d . . . . .
H25A H 0.243556 0.538266 0.061034 0.103 Uiso 1 1 calc R U . . .
H25B H 0.350518 0.457963 0.031899 0.103 Uiso 1 1 calc R U . . .
H25C H 0.243306 0.413369 0.075654 0.103 Uiso 1 1 calc R U . . .
N7 N 0.1906(5) 0.2194(3) -0.04128(14) 0.0942(12) Uani 1 1 d . . . . .
C8 C 0.5819(4) 0.2719(3) 0.30823(14) 0.0661(10) Uani 1 1 d . . . . .
H8 H 0.607435 0.285138 0.345033 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3452(4) 0.5154(3) 0.16446(14) 0.0631(10) Uani 1 1 d . . . . .
H26A H 0.284675 0.579698 0.160430 0.095 Uiso 1 1 calc R U . . .
H26B H 0.283942 0.453765 0.172599 0.095 Uiso 1 1 calc R U . . .
H26C H 0.417990 0.526002 0.193894 0.095 Uiso 1 1 calc R U . . .
C24 C 0.5149(4) 0.5951(3) 0.09688(16) 0.0766(12) Uani 1 1 d . . . . .
H24A H 0.450590 0.657464 0.092780 0.115 Uiso 1 1 calc R U . . .
H24B H 0.588041 0.608642 0.125866 0.115 Uiso 1 1 calc R U . . .
H24C H 0.563273 0.582542 0.063123 0.115 Uiso 1 1 calc R U . . .
C20 C 0.3915(4) -0.0714(3) 0.07363(15) 0.0753(12) Uani 1 1 d . . . . .
H20A H 0.333401 -0.128805 0.056530 0.113 Uiso 1 1 calc R U . . .
H20B H 0.380794 -0.005834 0.052147 0.113 Uiso 1 1 calc R U . . .
H20C H 0.493974 -0.092790 0.075943 0.113 Uiso 1 1 calc R U . . .
C21 C 0.3453(4) -0.1559(3) 0.16524(16) 0.0780(12) Uani 1 1 d . . . . .
H21A H 0.284458 -0.210845 0.147316 0.117 Uiso 1 1 calc R U . . .
H21B H 0.446047 -0.181188 0.168450 0.117 Uiso 1 1 calc R U . . .
H21C H 0.309979 -0.141974 0.201193 0.117 Uiso 1 1 calc R U . . .
C22 C 0.1769(4) -0.0116(3) 0.12616(17) 0.0770(12) Uani 1 1 d . . . . .
H22A H 0.116155 -0.068393 0.109826 0.116 Uiso 1 1 calc R U . . .
H22B H 0.142701 0.005444 0.161953 0.116 Uiso 1 1 calc R U . . .
H22C H 0.170668 0.052531 0.103431 0.116 Uiso 1 1 calc R U . . .
C15 C 0.8679(4) 0.1321(4) 0.05455(16) 0.0715(11) Uani 1 1 d . . . . .
H15 H 0.953394 0.112293 0.036982 0.086 Uiso 1 1 calc R U . . .
N8 N 0.0154(8) 0.3524(7) -0.06886(19) 0.307(6) Uani 1 1 d . . . . .
N9 N -0.0321(4) 0.2768(2) 0.19494(14) 0.0741(9) Uani 1 1 d . . . . .
C4 C -0.0905(4) 0.1958(3) 0.22095(16) 0.0565(9) Uani 1 1 d . . . . .
C3 C 0.0946(5) 0.2609(3) 0.17319(15) 0.0528(9) Uani 1 1 d . . . . .
N10 N -0.1499(3) 0.1289(3) 0.24439(15) 0.0833(10) 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 N4 1.999(2) . ?
Co1 N2 2.002(2) . ?
Co1 N5 2.003(3) . ?
Co1 N6 2.024(3) . ?
Co1 N3 2.324(2) . ?
Co1 N1 2.351(2) . ?
N3 C11 1.487(4) . ?
N3 C12 1.488(4) . ?
N3 C23 1.524(4) . ?
N6 C1 1.137(4) . ?
N2 C10 1.336(4) . ?
N2 C6 1.339(4) . ?
N1 C5 1.480(4) . ?
N1 C18 1.492(4) . ?
N1 C19 1.526(4) . ?
N4 C17 1.335(4) . ?
N4 C13 1.343(4) . ?
C10 C9 1.374(4) . ?
C10 C11 1.501(4) . ?
C13 C14 1.372(4) . ?
C13 C12 1.493(4) . ?
C23 C26 1.528(4) . ?
C23 C25 1.528(4) . ?
C23 C24 1.533(4) . ?
N5 C3 1.142(4) . ?
C2 N8 1.099(6) . ?
C2 N7 1.250(6) . ?
C6 C7 1.375(4) . ?
C6 C5 1.504(4) . ?
C19 C20 1.528(5) . ?
C19 C22 1.529(4) . ?
C19 C21 1.530(4) . ?
C1 N7 1.290(5) . ?
C17 C16 1.378(4) . ?
C17 C18 1.494(4) . ?
C14 C15 1.374(5) . ?
C14 H14 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.374(4) . ?
C7 H7 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 C15 1.376(5) . ?
C16 H16 0.9300 . ?
C9 C8 1.373(4) . ?
C9 H9 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C8 H8 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C15 H15 0.9300 . ?
N9 C3 1.295(5) . ?
N9 C4 1.300(5) . ?
C4 N10 1.144(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
N4 Co1 N2 87.51(10) . . ?
N4 Co1 N5 177.23(11) . . ?
N2 Co1 N5 90.06(11) . . ?
N4 Co1 N6 90.07(11) . . ?
N2 Co1 N6 177.22(11) . . ?
N5 Co1 N6 92.39(12) . . ?
N4 Co1 N3 76.47(9) . . ?
N2 Co1 N3 79.52(9) . . ?
N5 Co1 N3 104.41(10) . . ?
N6 Co1 N3 98.58(10) . . ?
N4 Co1 N1 79.35(10) . . ?
N2 Co1 N1 75.83(9) . . ?
N5 Co1 N1 98.75(10) . . ?
N6 Co1 N1 105.07(10) . . ?
N3 Co1 N1 145.96(8) . . ?
C11 N3 C12 108.7(2) . . ?
C11 N3 C23 110.8(2) . . ?
C12 N3 C23 112.3(2) . . ?
C11 N3 Co1 104.15(16) . . ?
C12 N3 Co1 100.09(17) . . ?
C23 N3 Co1 119.86(18) . . ?
C1 N6 Co1 164.3(3) . . ?
C10 N2 C6 121.2(3) . . ?
C10 N2 Co1 119.6(2) . . ?
C6 N2 Co1 119.2(2) . . ?
C5 N1 C18 109.3(2) . . ?
C5 N1 C19 111.9(2) . . ?
C18 N1 C19 111.5(2) . . ?
C5 N1 Co1 100.19(16) . . ?
C18 N1 Co1 102.77(17) . . ?
C19 N1 Co1 120.21(17) . . ?
C17 N4 C13 121.4(3) . . ?
C17 N4 Co1 120.3(2) . . ?
C13 N4 Co1 118.2(2) . . ?
N2 C10 C9 119.9(3) . . ?
N2 C10 C11 116.4(3) . . ?
C9 C10 C11 123.3(3) . . ?
N4 C13 C14 120.5(3) . . ?
N4 C13 C12 115.6(3) . . ?
C14 C13 C12 123.9(3) . . ?
N3 C23 C26 108.8(2) . . ?
N3 C23 C25 109.1(3) . . ?
C26 C23 C25 107.9(3) . . ?
N3 C23 C24 112.2(3) . . ?
C26 C23 C24 109.1(3) . . ?
C25 C23 C24 109.6(3) . . ?
C3 N5 Co1 170.5(3) . . ?
N8 C2 N7 173.6(5) . . ?
N2 C6 C7 120.7(3) . . ?
N2 C6 C5 115.2(3) . . ?
C7 C6 C5 124.1(3) . . ?
N1 C19 C20 108.2(3) . . ?
N1 C19 C22 108.6(3) . . ?
C20 C19 C22 108.2(3) . . ?
N1 C19 C21 112.5(3) . . ?
C20 C19 C21 110.3(3) . . ?
C22 C19 C21 109.0(3) . . ?
N6 C1 N7 174.7(4) . . ?
N4 C17 C16 120.0(3) . . ?
N4 C17 C18 115.6(3) . . ?
C16 C17 C18 124.0(3) . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N1 C18 C17 115.1(2) . . ?
N1 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
N1 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N3 C11 C10 113.9(2) . . ?
N3 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N1 C5 C6 111.5(3) . . ?
N1 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N3 C12 C13 111.5(3) . . ?
N3 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 N7 C1 121.9(4) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C3 N9 C4 118.0(3) . . ?
N10 C4 N9 175.5(4) . . ?
N5 C3 N9 175.3(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
C6 N2 C10 C9 -6.6(4) . . . . ?
Co1 N2 C10 C9 169.6(2) . . . . ?
C6 N2 C10 C11 167.1(3) . . . . ?
Co1 N2 C10 C11 -16.6(3) . . . . ?
C17 N4 C13 C14 4.3(5) . . . . ?
Co1 N4 C13 C14 -171.2(2) . . . . ?
C17 N4 C13 C12 -174.9(3) . . . . ?
Co1 N4 C13 C12 9.6(4) . . . . ?
C11 N3 C23 C26 -51.8(3) . . . . ?
C12 N3 C23 C26 -173.5(3) . . . . ?
Co1 N3 C23 C26 69.5(3) . . . . ?
C11 N3 C23 C25 -169.2(3) . . . . ?
C12 N3 C23 C25 69.1(3) . . . . ?
Co1 N3 C23 C25 -47.9(3) . . . . ?
C11 N3 C23 C24 69.1(3) . . . . ?
C12 N3 C23 C24 -52.7(4) . . . . ?
Co1 N3 C23 C24 -169.6(2) . . . . ?
C10 N2 C6 C7 4.2(4) . . . . ?
Co1 N2 C6 C7 -172.1(2) . . . . ?
C10 N2 C6 C5 -174.3(3) . . . . ?
Co1 N2 C6 C5 9.4(3) . . . . ?
C5 N1 C19 C20 -172.8(2) . . . . ?
C18 N1 C19 C20 -50.0(3) . . . . ?
Co1 N1 C19 C20 70.2(3) . . . . ?
C5 N1 C19 C22 70.0(3) . . . . ?
C18 N1 C19 C22 -167.2(3) . . . . ?
Co1 N1 C19 C22 -47.0(4) . . . . ?
C5 N1 C19 C21 -50.7(4) . . . . ?
C18 N1 C19 C21 72.1(4) . . . . ?
Co1 N1 C19 C21 -167.7(2) . . . . ?
C13 N4 C17 C16 -6.4(4) . . . . ?
Co1 N4 C17 C16 169.1(2) . . . . ?
C13 N4 C17 C18 166.6(3) . . . . ?
Co1 N4 C17 C18 -18.0(3) . . . . ?
N4 C13 C14 C15 0.8(5) . . . . ?
C12 C13 C14 C15 179.9(3) . . . . ?
C5 N1 C18 C17 -130.8(3) . . . . ?
C19 N1 C18 C17 105.0(3) . . . . ?
Co1 N1 C18 C17 -25.1(3) . . . . ?
N4 C17 C18 N1 30.5(4) . . . . ?
C16 C17 C18 N1 -156.9(3) . . . . ?
C12 N3 C11 C10 -130.5(3) . . . . ?
C23 N3 C11 C10 105.7(3) . . . . ?
Co1 N3 C11 C10 -24.5(3) . . . . ?
N2 C10 C11 N3 29.0(4) . . . . ?
C9 C10 C11 N3 -157.5(3) . . . . ?
C18 N1 C5 C6 66.6(3) . . . . ?
C19 N1 C5 C6 -169.5(2) . . . . ?
Co1 N1 C5 C6 -40.9(3) . . . . ?
N2 C6 C5 N1 26.5(4) . . . . ?
C7 C6 C5 N1 -152.0(3) . . . . ?
N2 C6 C7 C8 0.9(5) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
C11 N3 C12 C13 67.8(3) . . . . ?
C23 N3 C12 C13 -169.3(3) . . . . ?
Co1 N3 C12 C13 -41.0(3) . . . . ?
N4 C13 C12 N3 26.1(4) . . . . ?
C14 C13 C12 N3 -153.1(3) . . . . ?
N4 C17 C16 C15 3.3(5) . . . . ?
C18 C17 C16 C15 -169.1(3) . . . . ?
N2 C10 C9 C8 3.9(5) . . . . ?
C11 C10 C9 C8 -169.3(3) . . . . ?
C10 C9 C8 C7 1.1(5) . . . . ?
C6 C7 C8 C9 -3.5(5) . . . . ?
C13 C14 C15 C16 -3.8(5) . . . . ?
C17 C16 C15 C14 1.8(5) . . . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.057

