# 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. 
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#######################################################################

data_Complex1_296K
_database_code_depnum_ccdc_archive 'CCDC 2004092'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H32 Co N6 S2'
_chemical_formula_weight         527.60

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'
S S 0.1246 0.1234 '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                   11.801(3)
_cell_length_b                   14.041(3)
_cell_length_c                   15.332(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.076(10)
_cell_angle_gamma                90
_cell_volume                     2540.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4665
_cell_measurement_theta_min      1.967
_cell_measurement_theta_max      31.196

_exptl_crystal_description       Block
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            38737
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         31.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7983
_reflns_number_gt                4665
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0470P)²+0.4408P] 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         7983
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_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 0.57339(3) 0.35106(2) 0.75107(2) 0.03395(10) Uani 1 1 d . . . . .
S1 S 0.55610(9) 0.12807(6) 0.98428(6) 0.0806(3) Uani 1 1 d . . . . .
S2 S 0.64686(9) 0.15751(7) 0.50207(5) 0.0873(3) Uani 1 1 d . . . . .
N2 N 0.52248(15) 0.45654(12) 0.83600(11) 0.0332(4) Uani 1 1 d . . . . .
N3 N 0.36967(15) 0.34982(12) 0.74013(11) 0.0350(4) Uani 1 1 d . . . . .
N1 N 0.73583(15) 0.44666(12) 0.75939(11) 0.0348(4) Uani 1 1 d . . . . .
N5 N 0.59024(18) 0.25518(14) 0.84910(13) 0.0454(5) Uani 1 1 d . . . . .
N6 N 0.61886(17) 0.26128(13) 0.65398(13) 0.0449(5) Uani 1 1 d . . . . .
N4 N 0.54018(15) 0.45730(12) 0.66138(11) 0.0341(4) Uani 1 1 d . . . . .
C15 C 0.59049(19) 0.53011(14) 0.85361(13) 0.0354(5) Uani 1 1 d . . . . .
C21 C 0.30816(19) 0.25914(16) 0.71219(15) 0.0424(5) Uani 1 1 d . . . . .
C6 C 0.5055(3) 0.61790(19) 0.56429(18) 0.0616(8) Uani 1 1 d . . . . .
H6 H 0.493656 0.671462 0.529774 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4346(2) 0.48587(15) 0.64422(13) 0.0369(5) Uani 1 1 d . . . . .
C11 C 0.4148(2) 0.45614(15) 0.86351(14) 0.0367(5) Uani 1 1 d . . . . .
C3 C 0.7427(2) 0.47475(16) 0.66592(14) 0.0423(5) Uani 1 1 d . . . . .
H3A H 0.766465 0.420578 0.631200 0.051 Uiso 1 1 calc R U . . .
H3B H 0.798500 0.524901 0.658923 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3733(2) 0.52781(17) 0.91597(15) 0.0464(6) Uani 1 1 d . . . . .
H12 H 0.298941 0.526176 0.935951 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5528(2) 0.60414(16) 0.90647(15) 0.0455(6) Uani 1 1 d . . . . .
H14 H 0.600735 0.654565 0.920120 0.055 Uiso 1 1 calc R U . . .
C1 C 0.5761(2) 0.20299(16) 0.90540(16) 0.0444(6) Uani 1 1 d . . . . .
C13 C 0.4443(2) 0.60199(17) 0.93822(16) 0.0517(7) Uani 1 1 d . . . . .
H13 H 0.418710 0.650369 0.974623 0.062 Uiso 1 1 calc R U . . .
C19 C 0.8674(2) 0.30994(18) 0.7431(2) 0.0607(8) Uani 1 1 d . . . . .
H19A H 0.936828 0.281830 0.763271 0.091 Uiso 1 1 calc R U . . .
H19B H 0.805793 0.266794 0.753489 0.091 Uiso 1 1 calc R U . . .
H19C H 0.872966 0.322745 0.681753 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7052(2) 0.53274(15) 0.81191(15) 0.0431(6) Uani 1 1 d . . . . .
H16A H 0.708982 0.588160 0.774248 0.052 Uiso 1 1 calc R U . . .
H16B H 0.761625 0.540942 0.857351 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3442(2) 0.37366(16) 0.83250(14) 0.0414(5) Uani 1 1 d . . . . .
H10A H 0.359154 0.318568 0.868914 0.050 Uiso 1 1 calc R U . . .
H10B H 0.264537 0.389561 0.838008 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8463(2) 0.40259(16) 0.79193(16) 0.0442(6) Uani 1 1 d . . . . .
C2 C 0.6318(2) 0.21846(16) 0.59077(15) 0.0411(5) Uani 1 1 d . . . . .
C4 C 0.6294(2) 0.50910(15) 0.63494(14) 0.0399(5) Uani 1 1 d . . . . .
C22 C 0.1807(2) 0.2663(2) 0.72714(18) 0.0564(7) Uani 1 1 d . . . . .
H22A H 0.150980 0.319383 0.694984 0.085 Uiso 1 1 calc R U . . .
H22B H 0.144745 0.208720 0.707659 0.085 Uiso 1 1 calc R U . . .
H22C H 0.166076 0.275193 0.788175 0.085 Uiso 1 1 calc R U . . .
C20 C 0.8326(2) 0.3789(2) 0.88926(18) 0.0618(8) Uani 1 1 d . . . . .
H20A H 0.819198 0.436482 0.921381 0.093 Uiso 1 1 calc R U . . .
H20B H 0.769671 0.336410 0.896784 0.093 Uiso 1 1 calc R U . . .
H20C H 0.900502 0.349021 0.910371 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6147(2) 0.59015(17) 0.58558(17) 0.0554(7) Uani 1 1 d . . . . .
H5 H 0.676740 0.625490 0.566959 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3557(2) 0.17559(17) 0.76265(19) 0.0602(7) Uani 1 1 d . . . . .
H23A H 0.435908 0.171445 0.753003 0.090 Uiso 1 1 calc R U . . .
H23B H 0.341342 0.184382 0.823733 0.090 Uiso 1 1 calc R U . . .
H23C H 0.320011 0.117910 0.743217 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3379(2) 0.43163(17) 0.68383(16) 0.0472(6) Uani 1 1 d . . . . .
H9A H 0.292875 0.475556 0.718187 0.057 Uiso 1 1 calc R U . . .
H9B H 0.290087 0.408202 0.636998 0.057 Uiso 1 1 calc R U . . .
C18 C 0.9473(2) 0.4698(2) 0.7802(2) 0.0627(8) Uani 1 1 d . . . . .
H18A H 0.933364 0.528014 0.811147 0.094 Uiso 1 1 calc R U . . .
H18B H 1.014482 0.440082 0.802756 0.094 Uiso 1 1 calc R U . . .
H18C H 0.957303 0.483285 0.719317 0.094 Uiso 1 1 calc R U . . .
C7 C 0.4151(2) 0.56648(17) 0.59404(16) 0.0522(6) Uani 1 1 d . . . . .
H7 H 0.341506 0.585287 0.580826 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3312(2) 0.2424(2) 0.61518(17) 0.0610(8) Uani 1 1 d . . . . .
H24A H 0.301564 0.294737 0.581944 0.092 Uiso 1 1 calc R U . . .
H24B H 0.411346 0.237447 0.605765 0.092 Uiso 1 1 calc R U . . .
H24C H 0.294969 0.184443 0.596985 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6 2.024(2) . ?
Co1 N5 2.027(2) . ?
Co1 N2 2.0621(17) . ?
Co1 N4 2.0661(17) . ?
Co1 N1 2.3435(18) . ?
Co1 N3 2.4098(19) . ?
S1 C1 1.620(3) . ?
S2 C2 1.617(2) . ?
N2 C15 1.336(3) . ?
N2 C11 1.339(3) . ?
N3 C9 1.485(3) . ?
N3 C10 1.486(3) . ?
N3 C21 1.527(3) . ?
N1 C3 1.489(3) . ?
N1 C16 1.497(3) . ?
N1 C17 1.526(3) . ?
N5 C1 1.145(3) . ?
N6 C2 1.151(3) . ?
N4 C8 1.335(3) . ?
N4 C4 1.343(3) . ?
C15 C14 1.391(3) . ?
C15 C16 1.498(3) . ?
C21 C23 1.513(3) . ?
C21 C22 1.525(3) . ?
C21 C24 1.531(3) . ?
C6 C7 1.367(4) . ?
C6 C5 1.385(4) . ?
C6 H6 0.9300 . ?
C8 C7 1.388(3) . ?
C8 C9 1.501(3) . ?
C11 C12 1.379(3) . ?
C11 C10 1.504(3) . ?
C3 C4 1.498(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C14 C13 1.370(4) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C19 C17 1.522(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C17 C18 1.530(3) . ?
C17 C20 1.538(3) . ?
C4 C5 1.378(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5 H5 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C7 H7 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
N6 Co1 N5 96.08(8) . . ?
N6 Co1 N2 171.77(7) . . ?
N5 Co1 N2 92.13(8) . . ?
N6 Co1 N4 90.60(8) . . ?
N5 Co1 N4 172.41(8) . . ?
N2 Co1 N4 81.17(7) . . ?
N6 Co1 N1 100.32(7) . . ?
N5 Co1 N1 105.10(7) . . ?
N2 Co1 N1 78.06(7) . . ?
N4 Co1 N1 77.12(7) . . ?
N6 Co1 N3 102.11(7) . . ?
N5 Co1 N3 98.26(7) . . ?
N2 Co1 N3 75.98(7) . . ?
N4 Co1 N3 76.74(7) . . ?
N1 Co1 N3 145.47(6) . . ?
C15 N2 C11 120.64(18) . . ?
C15 N2 Co1 120.51(15) . . ?
C11 N2 Co1 118.24(14) . . ?
C9 N3 C10 109.18(18) . . ?
C9 N3 C21 111.25(18) . . ?
C10 N3 C21 111.01(17) . . ?
C9 N3 Co1 106.62(13) . . ?
C10 N3 Co1 97.76(13) . . ?
C21 N3 Co1 119.96(13) . . ?
C3 N1 C16 108.51(17) . . ?
C3 N1 C17 111.98(17) . . ?
C16 N1 C17 110.99(17) . . ?
C3 N1 Co1 98.34(12) . . ?
C16 N1 Co1 107.08(13) . . ?
C17 N1 Co1 118.93(12) . . ?
C1 N5 Co1 165.9(2) . . ?
C2 N6 Co1 168.7(2) . . ?
C8 N4 C4 120.65(19) . . ?
C8 N4 Co1 121.62(15) . . ?
C4 N4 Co1 116.36(14) . . ?
N2 C15 C14 120.2(2) . . ?
N2 C15 C16 118.41(18) . . ?
C14 C15 C16 121.3(2) . . ?
C23 C21 C22 109.8(2) . . ?
C23 C21 N3 109.12(19) . . ?
C22 C21 N3 111.82(19) . . ?
C23 C21 C24 108.2(2) . . ?
C22 C21 C24 109.4(2) . . ?
N3 C21 C24 108.42(19) . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N4 C8 C7 120.5(2) . . ?
N4 C8 C9 118.54(19) . . ?
C7 C8 C9 120.9(2) . . ?
N2 C11 C12 121.2(2) . . ?
N2 C11 C10 115.42(18) . . ?
C12 C11 C10 123.3(2) . . ?
N1 C3 C4 109.92(18) . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C11 C12 C13 118.6(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N5 C1 S1 179.3(2) . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
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 . . ?
N1 C16 C15 115.38(17) . . ?
N1 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
N1 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
N3 C10 C11 111.22(18) . . ?
N3 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C19 C17 N1 109.04(19) . . ?
C19 C17 C18 109.9(2) . . ?
N1 C17 C18 112.13(19) . . ?
C19 C17 C20 108.1(2) . . ?
N1 C17 C20 108.3(2) . . ?
C18 C17 C20 109.3(2) . . ?
N6 C2 S2 178.6(2) . . ?
N4 C4 C5 121.0(2) . . ?
N4 C4 C3 115.45(18) . . ?
C5 C4 C3 123.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C9 C8 115.87(19) . . ?
N3 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
N3 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
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 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
C11 N2 C15 C14 4.9(3) . . . . ?
Co1 N2 C15 C14 175.80(15) . . . . ?
C11 N2 C15 C16 -172.36(19) . . . . ?
Co1 N2 C15 C16 -1.4(3) . . . . ?
C9 N3 C21 C23 171.9(2) . . . . ?
C10 N3 C21 C23 -66.3(2) . . . . ?
Co1 N3 C21 C23 46.6(2) . . . . ?
C9 N3 C21 C22 -66.4(3) . . . . ?
C10 N3 C21 C22 55.4(3) . . . . ?
Co1 N3 C21 C22 168.27(16) . . . . ?
C9 N3 C21 C24 54.3(2) . . . . ?
C10 N3 C21 C24 176.1(2) . . . . ?
Co1 N3 C21 C24 -71.0(2) . . . . ?
C4 N4 C8 C7 4.0(3) . . . . ?
Co1 N4 C8 C7 170.21(16) . . . . ?
C4 N4 C8 C9 -173.11(19) . . . . ?
Co1 N4 C8 C9 -6.9(3) . . . . ?
C15 N2 C11 C12 -4.8(3) . . . . ?
Co1 N2 C11 C12 -175.94(16) . . . . ?
C15 N2 C11 C10 174.59(18) . . . . ?
Co1 N2 C11 C10 3.5(2) . . . . ?
C16 N1 C3 C4 -62.4(2) . . . . ?
C17 N1 C3 C4 174.78(17) . . . . ?
Co1 N1 C3 C4 48.87(18) . . . . ?
N2 C11 C12 C13 1.6(3) . . . . ?
C10 C11 C12 C13 -177.8(2) . . . . ?
N2 C15 C14 C13 -1.8(3) . . . . ?
C16 C15 C14 C13 175.4(2) . . . . ?
C15 C14 C13 C12 -1.4(4) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C3 N1 C16 C15 112.8(2) . . . . ?
C17 N1 C16 C15 -123.8(2) . . . . ?
Co1 N1 C16 C15 7.5(2) . . . . ?
N2 C15 C16 N1 -4.9(3) . . . . ?
C14 C15 C16 N1 177.93(19) . . . . ?
C9 N3 C10 C11 -63.6(2) . . . . ?
C21 N3 C10 C11 173.40(18) . . . . ?
Co1 N3 C10 C11 47.09(19) . . . . ?
N2 C11 C10 N3 -39.7(3) . . . . ?
C12 C11 C10 N3 139.7(2) . . . . ?
C3 N1 C17 C19 -64.4(2) . . . . ?
C16 N1 C17 C19 174.13(19) . . . . ?
Co1 N1 C17 C19 49.3(2) . . . . ?
C3 N1 C17 C18 57.5(3) . . . . ?
C16 N1 C17 C18 -63.9(3) . . . . ?
Co1 N1 C17 C18 171.25(16) . . . . ?
C3 N1 C17 C20 178.21(19) . . . . ?
C16 N1 C17 C20 56.8(2) . . . . ?
Co1 N1 C17 C20 -68.1(2) . . . . ?
C8 N4 C4 C5 -3.5(3) . . . . ?
Co1 N4 C4 C5 -170.33(18) . . . . ?
C8 N4 C4 C3 174.07(19) . . . . ?
Co1 N4 C4 C3 7.2(2) . . . . ?
N1 C3 C4 N4 -42.6(3) . . . . ?
N1 C3 C4 C5 134.8(2) . . . . ?
N4 C4 C5 C6 0.6(4) . . . . ?
C3 C4 C5 C6 -176.7(2) . . . . ?
C7 C6 C5 C4 1.6(4) . . . . ?
C10 N3 C9 C8 109.4(2) . . . . ?
C21 N3 C9 C8 -127.7(2) . . . . ?
Co1 N3 C9 C8 4.8(2) . . . . ?
N4 C8 C9 N3 0.4(3) . . . . ?
C7 C8 C9 N3 -176.7(2) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
N4 C8 C7 C6 -1.8(4) . . . . ?
C9 C8 C7 C6 175.3(2) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_Complex2_240K
_database_code_depnum_ccdc_archive 'CCDC 2004096'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-08-17 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            'C24 H32 Co N6 Se2'
_chemical_formula_weight         621.40

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'
Se Se -0.0929 2.2259 '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                   11.6923(6)
_cell_length_b                   13.9860(7)
_cell_length_c                   15.6498(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.018(2)
_cell_angle_gamma                90
_cell_volume                     2559.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    5158
_cell_measurement_theta_min      1.953
_cell_measurement_theta_max      30.541

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    3.539
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(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            24640
_diffrn_reflns_av_unetI/netI     0.1364
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7040
_reflns_number_gt                3272
_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 2014/5 (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)+(0.0369P)²] 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         7040
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Se1 Se 0.64335(5) 0.15593(4) 0.50294(3) 0.0694(2) Uani 1 1 d . . . . .
Se2 Se 0.53881(4) 0.12269(4) 0.97888(3) 0.05729(18) Uani 1 1 d . . . . .
Co1 Co 0.56416(4) 0.35824(4) 0.74991(3) 0.02488(15) Uani 1 1 d . . . . .
N5 N 0.6093(3) 0.2679(2) 0.6588(2) 0.0338(9) Uani 1 1 d . . . . .
N4 N 0.5159(2) 0.4581(2) 0.83300(17) 0.0225(7) Uani 1 1 d . . . . .
N3 N 0.7316(2) 0.4474(2) 0.75991(17) 0.0240(7) Uani 1 1 d . . . . .
N1 N 0.3615(2) 0.3550(2) 0.73826(18) 0.0257(8) Uani 1 1 d . . . . .
N2 N 0.5371(2) 0.4603(2) 0.66349(17) 0.0232(7) Uani 1 1 d . . . . .
N6 N 0.5778(3) 0.2624(3) 0.8422(2) 0.0366(9) Uani 1 1 d . . . . .
C1 C 0.6240(3) 0.2237(3) 0.5979(3) 0.0310(10) Uani 1 1 d . . . . .
C15 C 0.4068(3) 0.4568(3) 0.8620(2) 0.0262(9) Uani 1 1 d . . . . .
C14 C 0.3686(3) 0.5266(3) 0.9166(2) 0.0318(10) Uani 1 1 d . . . . .
H14 H 0.293991 0.524961 0.937057 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4410(3) 0.5988(3) 0.9408(2) 0.0345(10) Uani 1 1 d . . . . .
H13 H 0.416855 0.645324 0.979200 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5497(3) 0.6016(3) 0.9076(2) 0.0313(10) Uani 1 1 d . . . . .
H12 H 0.598898 0.651387 0.921831 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5856(3) 0.5300(3) 0.8528(2) 0.0233(9) Uani 1 1 d . . . . .
C10 C 0.7006(3) 0.5342(3) 0.8092(2) 0.0299(10) Uani 1 1 d . . . . .
H10A H 0.701277 0.588634 0.770831 0.036 Uiso 1 1 calc R U . . .
H10B H 0.758828 0.545083 0.852295 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7421(3) 0.4742(3) 0.6679(2) 0.0321(10) Uani 1 1 d . . . . .
H9B H 0.766228 0.419086 0.634899 0.039 Uiso 1 1 calc R U . . .
H9A H 0.799312 0.523884 0.661431 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6289(3) 0.5094(3) 0.6356(2) 0.0266(10) Uani 1 1 d . . . . .
C7 C 0.6171(4) 0.5871(3) 0.5837(2) 0.0403(11) Uani 1 1 d . . . . .
H7 H 0.681076 0.619955 0.564032 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5082(4) 0.6162(3) 0.5610(3) 0.0471(12) Uani 1 1 d . . . . .
H6 H 0.498424 0.668448 0.525057 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4149(4) 0.5680(3) 0.5915(2) 0.0395(11) Uani 1 1 d . . . . .
H5 H 0.341474 0.587818 0.576991 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4309(3) 0.4896(3) 0.6441(2) 0.0264(9) Uani 1 1 d . . . . .
C3 C 0.3322(3) 0.4397(3) 0.6854(2) 0.0330(10) Uani 1 1 d . . . . .
H3A H 0.292248 0.485400 0.721203 0.040 Uiso 1 1 calc R U . . .
H3B H 0.279559 0.419632 0.640955 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3007(3) 0.2647(3) 0.7081(2) 0.0290(10) Uani 1 1 d . . . . .
C20 C 0.3222(3) 0.2524(3) 0.6116(2) 0.0414(12) Uani 1 1 d . . . . .
H20A H 0.273205 0.294827 0.580284 0.062 Uiso 1 1 calc R U . . .
H20B H 0.306257 0.187522 0.595404 0.062 Uiso 1 1 calc R U . . .
H20C H 0.400649 0.267023 0.599047 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1719(3) 0.2701(3) 0.7243(2) 0.0444(12) Uani 1 1 d . . . . .
H18B H 0.157718 0.270178 0.784718 0.067 Uiso 1 1 calc R U . . .
H18C H 0.135049 0.215823 0.698759 0.067 Uiso 1 1 calc R U . . .
H18A H 0.141936 0.327760 0.699583 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3497(3) 0.1782(3) 0.7533(3) 0.0422(11) Uani 1 1 d . . . . .
H19C H 0.430744 0.175353 0.743582 0.063 Uiso 1 1 calc R U . . .
H19B H 0.314421 0.121299 0.731391 0.063 Uiso 1 1 calc R U . . .
H19A H 0.335172 0.183181 0.813467 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3352(3) 0.3764(3) 0.8287(2) 0.0278(10) Uani 1 1 d . . . . .
H16B H 0.348715 0.319789 0.862998 0.033 Uiso 1 1 calc R U . . .
H16A H 0.255030 0.393212 0.833892 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8404(3) 0.4016(3) 0.7941(2) 0.0308(10) Uani 1 1 d . . . . .
C23 C 0.8613(3) 0.3076(3) 0.7475(3) 0.0441(12) Uani 1 1 d . . . . .
H23A H 0.794575 0.267989 0.751856 0.066 Uiso 1 1 calc R U . . .
H23B H 0.925401 0.275384 0.772795 0.066 Uiso 1 1 calc R U . . .
H23C H 0.877232 0.320315 0.688362 0.066 Uiso 1 1 calc R U . . .
C24 C 0.9450(3) 0.4668(3) 0.7829(3) 0.0441(12) Uani 1 1 d . . . . .
H24C H 0.960362 0.475144 0.723076 0.066 Uiso 1 1 calc R U . . .
H24B H 1.010131 0.438090 0.810009 0.066 Uiso 1 1 calc R U . . .
H24A H 0.929855 0.527851 0.808487 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8235(3) 0.3793(3) 0.8889(2) 0.0449(12) Uani 1 1 d . . . . .
H22A H 0.818889 0.438034 0.920549 0.067 Uiso 1 1 calc R U . . .
H22C H 0.887055 0.342331 0.909355 0.067 Uiso 1 1 calc R U . . .
H22B H 0.754108 0.343686 0.896400 0.067 Uiso 1 1 calc R U . . .
C2 C 0.5643(3) 0.2086(3) 0.8961(3) 0.0338(11) 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
Se1 C1 1.777(4) . ?
Se2 C2 1.792(5) . ?
Co1 N5 1.977(4) . ?
Co1 N6 1.977(4) . ?
Co1 N4 1.990(3) . ?
Co1 N2 1.992(3) . ?
Co1 N3 2.326(3) . ?
Co1 N1 2.377(3) . ?
N5 C1 1.149(5) . ?
N4 C11 1.330(4) . ?
N4 C15 1.354(4) . ?
N3 C10 1.484(4) . ?
N3 C9 1.493(4) . ?
N3 C21 1.520(4) . ?
N1 C16 1.479(4) . ?
N1 C3 1.485(5) . ?
N1 C17 1.524(5) . ?
N2 C4 1.342(4) . ?
N2 C8 1.347(4) . ?
N6 C2 1.141(5) . ?
C15 C14 1.372(5) . ?
C15 C16 1.495(5) . ?
C14 C13 1.371(5) . ?
C14 H14 0.9300 . ?
C13 C12 1.374(5) . ?
C13 H13 0.9300 . ?
C12 C11 1.384(5) . ?
C12 H12 0.9300 . ?
C11 C10 1.508(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 C8 1.499(5) . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C8 C7 1.364(5) . ?
C7 C6 1.383(5) . ?
C7 H7 0.9300 . ?
C6 C5 1.368(5) . ?
C6 H6 0.9300 . ?
C5 C4 1.384(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.496(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C17 C19 1.514(5) . ?
C17 C18 1.530(5) . ?
C17 C20 1.540(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18A 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19A 0.9600 . ?
C16 H16B 0.9700 . ?
C16 H16A 0.9700 . ?
C21 C23 1.523(5) . ?
C21 C22 1.529(5) . ?
C21 C24 1.535(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24A 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22C 0.9600 . ?
C22 H22B 0.9600 . ?

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
N5 Co1 N6 94.16(14) . . ?
N5 Co1 N4 174.62(13) . . ?
N6 Co1 N4 91.21(13) . . ?
N5 Co1 N2 90.62(12) . . ?
N6 Co1 N2 174.17(12) . . ?
N4 Co1 N2 84.00(11) . . ?
N5 Co1 N3 99.55(11) . . ?
N6 Co1 N3 104.24(12) . . ?
N4 Co1 N3 79.55(11) . . ?
N2 Co1 N3 78.19(11) . . ?
N5 Co1 N1 101.48(11) . . ?
N6 Co1 N1 97.09(12) . . ?
N4 Co1 N1 77.34(11) . . ?
N2 Co1 N1 78.66(11) . . ?
N3 Co1 N1 148.70(10) . . ?
C1 N5 Co1 169.1(3) . . ?
C11 N4 C15 120.6(3) . . ?
C11 N4 Co1 120.6(2) . . ?
C15 N4 Co1 118.5(3) . . ?
C10 N3 C9 108.4(3) . . ?
C10 N3 C21 111.5(3) . . ?
C9 N3 C21 112.1(3) . . ?
C10 N3 Co1 105.51(19) . . ?
C9 N3 Co1 98.0(2) . . ?
C21 N3 Co1 120.2(2) . . ?
C16 N1 C3 108.9(3) . . ?
C16 N1 C17 111.6(3) . . ?
C3 N1 C17 112.4(3) . . ?
C16 N1 Co1 97.5(2) . . ?
C3 N1 Co1 104.9(2) . . ?
C17 N1 Co1 120.3(2) . . ?
C4 N2 C8 120.6(3) . . ?
C4 N2 Co1 121.3(2) . . ?
C8 N2 Co1 117.3(2) . . ?
C2 N6 Co1 167.4(3) . . ?
N5 C1 Se1 178.7(4) . . ?
N4 C15 C14 120.4(4) . . ?
N4 C15 C16 114.9(3) . . ?
C14 C15 C16 124.7(3) . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N4 C11 C12 120.3(3) . . ?
N4 C11 C10 118.0(3) . . ?
C12 C11 C10 121.5(4) . . ?
N3 C10 C11 114.9(3) . . ?
N3 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N3 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N3 C9 C8 109.6(3) . . ?
N3 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
N3 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
H9B C9 H9A 108.2 . . ?
N2 C8 C7 121.2(3) . . ?
N2 C8 C9 115.3(3) . . ?
C7 C8 C9 123.5(3) . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N2 C4 C5 120.1(3) . . ?
N2 C4 C3 118.3(3) . . ?
C5 C4 C3 121.5(4) . . ?
N1 C3 C4 115.8(3) . . ?
N1 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
N1 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C19 C17 N1 109.9(3) . . ?
C19 C17 C18 109.6(3) . . ?
N1 C17 C18 111.5(3) . . ?
C19 C17 C20 107.8(3) . . ?
N1 C17 C20 108.7(3) . . ?
C18 C17 C20 109.2(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
C17 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
N1 C16 C15 111.7(3) . . ?
N1 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
N1 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
H16B C16 H16A 107.9 . . ?
N3 C21 C23 109.2(3) . . ?
N3 C21 C22 108.6(3) . . ?
C23 C21 C22 108.0(3) . . ?
N3 C21 C24 112.1(3) . . ?
C23 C21 C24 109.2(3) . . ?
C22 C21 C24 109.6(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C21 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
N6 C2 Se2 178.1(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
C11 N4 C15 C14 -4.0(5) . . . . ?
Co1 N4 C15 C14 -177.3(3) . . . . ?
C11 N4 C15 C16 174.9(3) . . . . ?
Co1 N4 C15 C16 1.6(4) . . . . ?
N4 C15 C14 C13 1.0(6) . . . . ?
C16 C15 C14 C13 -177.8(4) . . . . ?
C15 C14 C13 C12 2.1(6) . . . . ?
C14 C13 C12 C11 -2.2(6) . . . . ?
C15 N4 C11 C12 3.9(5) . . . . ?
Co1 N4 C11 C12 177.0(3) . . . . ?
C15 N4 C11 C10 -172.0(3) . . . . ?
Co1 N4 C11 C10 1.1(4) . . . . ?
C13 C12 C11 N4 -0.8(6) . . . . ?
C13 C12 C11 C10 175.0(3) . . . . ?
C9 N3 C10 C11 116.6(3) . . . . ?
C21 N3 C10 C11 -119.5(3) . . . . ?
Co1 N3 C10 C11 12.5(3) . . . . ?
N4 C11 C10 N3 -10.3(5) . . . . ?
C12 C11 C10 N3 173.8(3) . . . . ?
C10 N3 C9 C8 -62.3(4) . . . . ?
C21 N3 C9 C8 174.2(3) . . . . ?
Co1 N3 C9 C8 47.0(3) . . . . ?
C4 N2 C8 C7 -3.2(5) . . . . ?
Co1 N2 C8 C7 -172.8(3) . . . . ?
C4 N2 C8 C9 175.0(3) . . . . ?
Co1 N2 C8 C9 5.4(4) . . . . ?
N3 C9 C8 N2 -40.4(4) . . . . ?
N3 C9 C8 C7 137.7(4) . . . . ?
N2 C8 C7 C6 1.1(6) . . . . ?
C9 C8 C7 C6 -176.9(4) . . . . ?
C8 C7 C6 C5 0.9(6) . . . . ?
C7 C6 C5 C4 -0.9(6) . . . . ?
C8 N2 C4 C5 3.2(5) . . . . ?
Co1 N2 C4 C5 172.4(3) . . . . ?
C8 N2 C4 C3 -172.6(3) . . . . ?
Co1 N2 C4 C3 -3.4(4) . . . . ?
C6 C5 C4 N2 -1.2(6) . . . . ?
C6 C5 C4 C3 174.4(4) . . . . ?
C16 N1 C3 C4 113.4(3) . . . . ?
C17 N1 C3 C4 -122.4(3) . . . . ?
Co1 N1 C3 C4 10.0(4) . . . . ?
N2 C4 C3 N1 -5.9(5) . . . . ?
C5 C4 C3 N1 178.4(3) . . . . ?
C16 N1 C17 C19 -67.7(4) . . . . ?
C3 N1 C17 C19 169.6(3) . . . . ?
Co1 N1 C17 C19 45.4(3) . . . . ?
C16 N1 C17 C18 54.0(4) . . . . ?
C3 N1 C17 C18 -68.6(4) . . . . ?
Co1 N1 C17 C18 167.1(2) . . . . ?
C16 N1 C17 C20 174.5(3) . . . . ?
C3 N1 C17 C20 51.9(4) . . . . ?
Co1 N1 C17 C20 -72.4(3) . . . . ?
C3 N1 C16 C15 -63.2(4) . . . . ?
C17 N1 C16 C15 172.2(3) . . . . ?
Co1 N1 C16 C15 45.4(3) . . . . ?
N4 C15 C16 N1 -37.4(4) . . . . ?
C14 C15 C16 N1 141.4(4) . . . . ?
C10 N3 C21 C23 174.1(3) . . . . ?
C9 N3 C21 C23 -64.1(4) . . . . ?
Co1 N3 C21 C23 50.1(3) . . . . ?
C10 N3 C21 C22 56.5(4) . . . . ?
C9 N3 C21 C22 178.3(3) . . . . ?
Co1 N3 C21 C22 -67.6(4) . . . . ?
C10 N3 C21 C24 -64.7(4) . . . . ?
C9 N3 C21 C24 57.1(4) . . . . ?
Co1 N3 C21 C24 171.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10B Se1 0.97 2.97 3.856(4) 151.8 2_656
C20 H20C N5 0.96 2.61 3.444(5) 145.0 .
C19 H19C N6 0.96 2.61 3.231(5) 122.4 .
C23 H23A N5 0.96 2.61 3.303(5) 129.4 .
C23 H23A N6 0.96 2.90 3.686(5) 139.5 .
C10 H10B Se1 0.97 2.97 3.856(4) 151.8 2_656
C20 H20C N5 0.96 2.61 3.444(5) 145.0 .
C19 H19C N6 0.96 2.61 3.231(5) 122.4 .
C23 H23A N5 0.96 2.61 3.303(5) 129.4 .
C23 H23A N6 0.96 2.90 3.686(5) 139.5 .

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_Complex2_296K
_database_code_depnum_ccdc_archive 'CCDC 2004095'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-08-17 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            'C24 H32 Co N6 Se2'
_chemical_formula_weight         621.40

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'
Se Se -0.0929 2.2259 '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                   11.725(4)
_cell_length_b                   14.041(4)
_cell_length_c                   15.673(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.133(14)
_cell_angle_gamma                90
_cell_volume                     2580.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3235
_cell_measurement_theta_min      1.947
_cell_measurement_theta_max      30.681

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    3.510
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            83866
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_av_R_equivalents  0.1979
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_max         30.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7940
_reflns_number_gt                3235
_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 2014/5 (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)+(0.0528P)²+1.1998P] 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         7940
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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 1.06571(5) 0.35694(4) 0.24986(4) 0.03421(17) Uani 1 1 d . . . . .
Se1 Se 1.14163(7) 0.15409(5) 0.00231(4) 0.0915(3) Uani 1 1 d . . . . .
Se2 Se 1.03964(7) 0.12264(4) 0.47978(4) 0.0759(2) Uani 1 1 d . . . . .
N1 N 0.8625(3) 0.3554(2) 0.2391(2) 0.0351(8) Uani 1 1 d . . . . .
N2 N 1.0366(3) 0.4609(2) 0.1626(2) 0.0356(9) Uani 1 1 d . . . . .
N4 N 1.0167(3) 0.4586(2) 0.3333(2) 0.0329(8) Uani 1 1 d . . . . .
N3 N 1.2308(3) 0.4477(2) 0.2592(2) 0.0358(8) Uani 1 1 d . . . . .
C3 C 0.8325(4) 0.4394(3) 0.1854(3) 0.0454(12) Uani 1 1 d . . . . .
H3A H 0.791909 0.484940 0.220564 0.054 Uiso 1 1 calc R U . . .
H3B H 0.780655 0.418654 0.140770 0.054 Uiso 1 1 calc R U . . .
C11 C 1.0865(4) 0.5306(3) 0.3528(3) 0.0331(10) Uani 1 1 d . . . . .
C8 C 1.1288(4) 0.5099(3) 0.1354(3) 0.0392(11) Uani 1 1 d . . . . .
C17 C 0.8012(4) 0.2659(3) 0.2082(3) 0.0435(12) Uani 1 1 d . . . . .
C1 C 1.1250(4) 0.2225(3) 0.0963(3) 0.0426(11) Uani 1 1 d . . . . .
C4 C 0.9314(4) 0.4892(3) 0.1445(3) 0.0382(11) Uani 1 1 d . . . . .
N6 N 1.0798(4) 0.2605(3) 0.3440(3) 0.0484(10) Uani 1 1 d . . . . .
C13 C 0.9414(5) 0.5997(3) 0.4398(3) 0.0487(13) Uani 1 1 d . . . . .
H13 H 0.916613 0.646655 0.477285 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8364(4) 0.3772(3) 0.3291(3) 0.0402(11) Uani 1 1 d . . . . .
H16B H 0.849562 0.320940 0.363660 0.048 Uiso 1 1 calc R U . . .
H16A H 0.756489 0.394229 0.334098 0.048 Uiso 1 1 calc R U . . .
C10 C 1.2003(4) 0.5339(3) 0.3096(3) 0.0400(11) Uani 1 1 d . . . . .
H10A H 1.201570 0.588651 0.271796 0.048 Uiso 1 1 calc R U . . .
H10B H 1.258555 0.543816 0.352694 0.048 Uiso 1 1 calc R U . . .
C24 C 1.4431(4) 0.4679(4) 0.2822(4) 0.0608(15) Uani 1 1 d . . . . .
H24B H 1.509747 0.436450 0.303977 0.091 Uiso 1 1 calc R U . . .
H24C H 1.453846 0.482433 0.222895 0.091 Uiso 1 1 calc R U . . .
H24A H 1.430667 0.525849 0.313359 0.091 Uiso 1 1 calc R U . . .
N5 N 1.1114(3) 0.2662(3) 0.1568(3) 0.0452(10) Uani 1 1 d . . . . .
C21 C 1.3394(4) 0.4026(3) 0.2923(3) 0.0444(12) Uani 1 1 d . . . . .
C15 C 0.9087(4) 0.4578(3) 0.3622(3) 0.0380(11) Uani 1 1 d . . . . .
C23 C 1.3607(4) 0.3091(4) 0.2457(4) 0.0604(15) Uani 1 1 d . . . . .
H23C H 1.429574 0.280524 0.266840 0.091 Uiso 1 1 calc R U . . .
H23A H 1.297776 0.266630 0.255314 0.091 Uiso 1 1 calc R U . . .
H23B H 1.368041 0.321071 0.185703 0.091 Uiso 1 1 calc R U . . .
C19 C 0.8499(5) 0.1793(3) 0.2545(3) 0.0554(14) Uani 1 1 d . . . . .
H19C H 0.930537 0.175728 0.244666 0.083 Uiso 1 1 calc R U . . .
H19A H 0.835803 0.185200 0.314570 0.083 Uiso 1 1 calc R U . . .
H19B H 0.813881 0.122609 0.233344 0.083 Uiso 1 1 calc R U . . .
C12 C 1.0507(4) 0.6025(3) 0.4072(3) 0.0425(12) Uani 1 1 d . . . . .
H12 H 1.099763 0.652090 0.421499 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8696(4) 0.5267(3) 0.4162(3) 0.0454(12) Uani 1 1 d . . . . .
H14 H 0.795365 0.524307 0.436736 0.054 Uiso 1 1 calc R U . . .
C9 C 1.2402(4) 0.4751(3) 0.1681(3) 0.0459(12) Uani 1 1 d . . . . .
H9B H 1.264556 0.420433 0.134882 0.055 Uiso 1 1 calc R U . . .
H9A H 1.297227 0.524645 0.161913 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6731(4) 0.2712(4) 0.2240(3) 0.0621(16) Uani 1 1 d . . . . .
H18A H 0.642115 0.325619 0.195017 0.093 Uiso 1 1 calc R U . . .
H18C H 0.637317 0.214390 0.202937 0.093 Uiso 1 1 calc R U . . .
H18B H 0.659239 0.276981 0.284163 0.093 Uiso 1 1 calc R U . . .
C7 C 1.1163(5) 0.5878(3) 0.0836(3) 0.0531(13) Uani 1 1 d . . . . .
H7 H 1.179759 0.620514 0.063483 0.064 Uiso 1 1 calc R U . . .
C6 C 1.0080(6) 0.6168(4) 0.0620(4) 0.0661(17) Uani 1 1 d . . . . .
H6 H 0.997742 0.669552 0.026956 0.079 Uiso 1 1 calc R U . . .
C5 C 0.9144(5) 0.5677(3) 0.0923(3) 0.0543(14) Uani 1 1 d . . . . .
H5 H 0.841000 0.586987 0.077851 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8244(4) 0.2534(4) 0.1123(3) 0.0569(14) Uani 1 1 d . . . . .
H20B H 0.905221 0.250163 0.102895 0.085 Uiso 1 1 calc R U . . .
H20A H 0.789286 0.195690 0.092663 0.085 Uiso 1 1 calc R U . . .
H20C H 0.793362 0.306606 0.081606 0.085 Uiso 1 1 calc R U . . .
C22 C 1.3223(4) 0.3799(4) 0.3876(3) 0.0578(14) Uani 1 1 d . . . . .
H22C H 1.390321 0.351162 0.410050 0.087 Uiso 1 1 calc R U . . .
H22A H 1.306641 0.437767 0.418042 0.087 Uiso 1 1 calc R U . . .
H22B H 1.259436 0.336792 0.393980 0.087 Uiso 1 1 calc R U . . .
C2 C 1.0658(4) 0.2074(3) 0.3977(3) 0.0466(12) 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 N6 2.009(4) . ?
Co1 N5 2.011(4) . ?
Co1 N4 2.021(3) . ?
Co1 N2 2.029(3) . ?
Co1 N3 2.322(4) . ?
Co1 N1 2.388(4) . ?
Se1 C1 1.769(5) . ?
Se2 C2 1.780(5) . ?
N1 C16 1.477(5) . ?
N1 C3 1.491(5) . ?
N1 C17 1.525(5) . ?
N2 C4 1.326(6) . ?
N2 C8 1.351(5) . ?
N4 C11 1.335(5) . ?
N4 C15 1.346(5) . ?
N3 C9 1.483(5) . ?
N3 C10 1.490(5) . ?
N3 C21 1.513(6) . ?
C3 C4 1.499(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C11 C12 1.386(6) . ?
C11 C10 1.499(6) . ?
C8 C7 1.370(6) . ?
C8 C9 1.486(6) . ?
C17 C18 1.525(7) . ?
C17 C19 1.526(6) . ?
C17 C20 1.537(6) . ?
C1 N5 1.141(6) . ?
C4 C5 1.387(6) . ?
N6 C2 1.137(6) . ?
C13 C14 1.377(7) . ?
C13 C12 1.381(7) . ?
C13 H13 0.9300 . ?
C16 C15 1.505(6) . ?
C16 H16B 0.9700 . ?
C16 H16A 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C24 C21 1.532(6) . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24A 0.9600 . ?
C21 C23 1.523(7) . ?
C21 C22 1.540(7) . ?
C15 C14 1.365(6) . ?
C23 H23C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C7 C6 1.375(7) . ?
C7 H7 0.9300 . ?
C6 C5 1.381(7) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C20 H20B 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?

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
N6 Co1 N5 94.86(16) . . ?
N6 Co1 N4 91.37(15) . . ?
N5 Co1 N4 173.76(14) . . ?
N6 Co1 N2 173.43(16) . . ?
N5 Co1 N2 90.65(15) . . ?
N4 Co1 N2 83.11(13) . . ?
N6 Co1 N3 104.85(15) . . ?
N5 Co1 N3 99.77(14) . . ?
N4 Co1 N3 79.04(13) . . ?
N2 Co1 N3 77.66(14) . . ?
N6 Co1 N1 97.26(15) . . ?
N5 Co1 N1 102.15(14) . . ?
N4 Co1 N1 76.53(13) . . ?
N2 Co1 N1 78.03(14) . . ?
N3 Co1 N1 147.24(12) . . ?
C16 N1 C3 109.0(3) . . ?
C16 N1 C17 112.1(3) . . ?
C3 N1 C17 111.2(3) . . ?
C16 N1 Co1 98.0(3) . . ?
C3 N1 Co1 105.5(3) . . ?
C17 N1 Co1 120.0(3) . . ?
C4 N2 C8 121.7(4) . . ?
C4 N2 Co1 121.0(3) . . ?
C8 N2 Co1 116.5(3) . . ?
C11 N4 C15 120.4(4) . . ?
C11 N4 Co1 120.5(3) . . ?
C15 N4 Co1 118.7(3) . . ?
C9 N3 C10 108.6(3) . . ?
C9 N3 C21 112.0(3) . . ?
C10 N3 C21 111.2(3) . . ?
C9 N3 Co1 98.4(3) . . ?
C10 N3 Co1 106.1(2) . . ?
C21 N3 Co1 119.5(2) . . ?
N1 C3 C4 115.4(4) . . ?
N1 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N4 C11 C12 120.4(4) . . ?
N4 C11 C10 117.7(4) . . ?
C12 C11 C10 121.7(4) . . ?
N2 C8 C7 120.6(5) . . ?
N2 C8 C9 115.3(4) . . ?
C7 C8 C9 124.1(4) . . ?
C18 C17 C19 109.2(4) . . ?
C18 C17 N1 111.8(4) . . ?
C19 C17 N1 109.2(4) . . ?
C18 C17 C20 110.0(4) . . ?
C19 C17 C20 107.9(4) . . ?
N1 C17 C20 108.6(4) . . ?
N5 C1 Se1 178.3(5) . . ?
N2 C4 C5 119.8(4) . . ?
N2 C4 C3 119.3(4) . . ?
C5 C4 C3 120.9(4) . . ?
C2 N6 Co1 166.9(4) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N1 C16 C15 111.5(3) . . ?
N1 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
N1 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
H16B C16 H16A 108.0 . . ?
N3 C10 C11 115.5(3) . . ?
N3 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N3 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
C1 N5 Co1 169.1(4) . . ?
N3 C21 C23 109.6(4) . . ?
N3 C21 C24 112.4(4) . . ?
C23 C21 C24 109.6(4) . . ?
N3 C21 C22 108.0(4) . . ?
C23 C21 C22 108.0(4) . . ?
C24 C21 C22 109.2(4) . . ?
N4 C15 C14 121.3(4) . . ?
N4 C15 C16 114.9(4) . . ?
C14 C15 C16 123.8(4) . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C9 C8 110.5(4) . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
N3 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9B C9 H9A 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C2 Se2 178.0(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
C16 N1 C3 C4 113.0(4) . . . . ?
C17 N1 C3 C4 -123.0(4) . . . . ?
Co1 N1 C3 C4 8.6(4) . . . . ?
C15 N4 C11 C12 3.8(6) . . . . ?
Co1 N4 C11 C12 177.1(3) . . . . ?
C15 N4 C11 C10 -172.2(4) . . . . ?
Co1 N4 C11 C10 1.2(5) . . . . ?
C4 N2 C8 C7 -3.9(7) . . . . ?
Co1 N2 C8 C7 -173.0(4) . . . . ?
C4 N2 C8 C9 174.0(4) . . . . ?
Co1 N2 C8 C9 4.9(5) . . . . ?
C16 N1 C17 C18 53.4(5) . . . . ?
C3 N1 C17 C18 -68.8(5) . . . . ?
Co1 N1 C17 C18 167.5(3) . . . . ?
C16 N1 C17 C19 -67.5(5) . . . . ?
C3 N1 C17 C19 170.2(4) . . . . ?
Co1 N1 C17 C19 46.5(4) . . . . ?
C16 N1 C17 C20 175.0(4) . . . . ?
C3 N1 C17 C20 52.8(5) . . . . ?
Co1 N1 C17 C20 -70.9(4) . . . . ?
C8 N2 C4 C5 3.8(6) . . . . ?
Co1 N2 C4 C5 172.5(3) . . . . ?
C8 N2 C4 C3 -172.4(4) . . . . ?
Co1 N2 C4 C3 -3.7(5) . . . . ?
N1 C3 C4 N2 -4.6(6) . . . . ?
N1 C3 C4 C5 179.3(4) . . . . ?
C3 N1 C16 C15 -63.9(5) . . . . ?
C17 N1 C16 C15 172.6(4) . . . . ?
Co1 N1 C16 C15 45.6(4) . . . . ?
C9 N3 C10 C11 116.0(4) . . . . ?
C21 N3 C10 C11 -120.4(4) . . . . ?
Co1 N3 C10 C11 11.1(4) . . . . ?
N4 C11 C10 N3 -9.2(6) . . . . ?
C12 C11 C10 N3 174.9(4) . . . . ?
C9 N3 C21 C23 -64.5(5) . . . . ?
C10 N3 C21 C23 173.8(4) . . . . ?
Co1 N3 C21 C23 49.6(5) . . . . ?
C9 N3 C21 C24 57.7(5) . . . . ?
C10 N3 C21 C24 -64.0(5) . . . . ?
Co1 N3 C21 C24 171.8(3) . . . . ?
C9 N3 C21 C22 178.2(4) . . . . ?
C10 N3 C21 C22 56.5(4) . . . . ?
Co1 N3 C21 C22 -67.7(4) . . . . ?
C11 N4 C15 C14 -4.1(6) . . . . ?
Co1 N4 C15 C14 -177.5(3) . . . . ?
C11 N4 C15 C16 174.8(4) . . . . ?
Co1 N4 C15 C16 1.3(5) . . . . ?
N1 C16 C15 N4 -37.2(5) . . . . ?
N1 C16 C15 C14 141.6(4) . . . . ?
C14 C13 C12 C11 -1.4(7) . . . . ?
N4 C11 C12 C13 -1.1(6) . . . . ?
C10 C11 C12 C13 174.7(4) . . . . ?
N4 C15 C14 C13 1.6(7) . . . . ?
C16 C15 C14 C13 -177.2(4) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C10 N3 C9 C8 -62.6(4) . . . . ?
C21 N3 C9 C8 174.2(3) . . . . ?
Co1 N3 C9 C8 47.6(4) . . . . ?
N2 C8 C9 N3 -40.2(5) . . . . ?
C7 C8 C9 N3 137.6(5) . . . . ?
N2 C8 C7 C6 1.9(7) . . . . ?
C9 C8 C7 C6 -175.8(5) . . . . ?
C8 C7 C6 C5 0.0(8) . . . . ?
C7 C6 C5 C4 0.0(8) . . . . ?
N2 C4 C5 C6 -1.9(7) . . . . ?
C3 C4 C5 C6 174.2(5) . . . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_Complex1_100K
_database_code_depnum_ccdc_archive 'CCDC 2004093'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-08-17 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            'C24 H32 Co N6 S2'
_chemical_formula_weight         527.60

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'
S S 0.1246 0.1234 '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                   11.6028(9)
_cell_length_b                   13.9245(11)
_cell_length_c                   15.2779(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.056(4)
_cell_angle_gamma                90
_cell_volume                     2468.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5246
_cell_measurement_theta_min      1.979
_cell_measurement_theta_max      30.634

_exptl_crystal_description       Block
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.889
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.943
_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            106108
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.1332
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.979
_diffrn_reflns_theta_max         30.634
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7597
_reflns_number_gt                5246
_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)+(0.0373P)²+1.7310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7597
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.43098(2) 0.14450(2) 0.74923(2) 0.01542(8) Uani 1 1 d . . . . .
S1 S 0.44725(6) 0.37112(5) 0.51873(4) 0.03489(16) Uani 1 1 d . . . . .
S2 S 0.35059(6) 0.33974(5) 0.99557(4) 0.03407(16) Uani 1 1 d . . . . .
N1 N 0.63480(14) 0.15043(12) 0.76104(11) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.26275(14) 0.05390(12) 0.73928(11) 0.0147(3) Uani 1 1 d . . . . .
N2 N 0.47996(14) 0.04342(12) 0.66529(11) 0.0149(3) Uani 1 1 d . . . . .
N4 N 0.45988(15) 0.04241(12) 0.83758(11) 0.0145(3) Uani 1 1 d . . . . .
C19 C 0.6737(2) 0.25686(19) 0.88789(15) 0.0232(5) Uani 1 1 d . . . . .
N6 N 0.38565(16) 0.23467(14) 0.84251(12) 0.0211(4) Uani 1 1 d . . . . .
C1 C 0.42772(19) 0.29427(16) 0.59798(16) 0.0234(5) Uani 1 1 d . . . . .
C16 C 0.66720(19) 0.06743(16) 0.81693(15) 0.0187(4) Uani 1 1 d . . . . .
C15 C 0.56719(18) 0.01340(14) 0.85649(13) 0.0157(4) Uani 1 1 d . . . . .
C6 C 0.5583(2) -0.10107(16) 0.55834(14) 0.0205(4) Uani 1 1 d . . . . .
C8 C 0.41077(18) -0.03044(14) 0.64590(13) 0.0148(4) Uani 1 1 d . . . . .
N5 N 0.41475(16) 0.23969(14) 0.65410(13) 0.0228(4) Uani 1 1 d . . . . .
C17 C 0.69546(18) 0.24224(15) 0.79009(14) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.58954(17) 0.04500(14) 0.63640(13) 0.0154(4) Uani 1 1 d . . . . .
C21 C 0.15262(18) 0.09982(14) 0.70468(14) 0.0172(4) Uani 1 1 d . . . . .
C23 C 0.1680(2) 0.12068(18) 0.60699(15) 0.0223(5) Uani 1 1 d . . . . .
C22 C 0.0478(2) 0.03431(17) 0.71712(17) 0.0230(5) Uani 1 1 d . . . . .
C24 C 0.1332(2) 0.19512(16) 0.75151(17) 0.0222(5) Uani 1 1 d . . . . .
C7 C 0.44784(19) -0.10392(15) 0.59116(14) 0.0180(4) Uani 1 1 d . . . . .
C10 C 0.25339(19) 0.02726(15) 0.83350(14) 0.0180(4) Uani 1 1 d . . . . .
C3 C 0.66173(18) 0.12719(15) 0.66836(14) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.36981(18) 0.27843(16) 0.90593(15) 0.0203(4) Uani 1 1 d . . . . .
C11 C 0.36817(18) -0.00820(14) 0.86576(13) 0.0167(4) Uani 1 1 d . . . . .
C5 C 0.63098(19) -0.02642(15) 0.58230(14) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.29346(19) -0.03361(15) 0.68812(14) 0.0173(4) Uani 1 1 d . . . . .
C14 C 0.5855(2) -0.06724(16) 0.90844(15) 0.0213(4) Uani 1 1 d . . . . .
C20 C 0.82493(19) 0.23778(18) 0.77286(16) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.3816(2) -0.08921(16) 0.91684(15) 0.0219(5) Uani 1 1 d . . . . .
C13 C 0.4927(2) -0.11854(16) 0.93895(16) 0.0246(5) Uani 1 1 d . . . . .
C18 C 0.6437(2) 0.32724(16) 0.74180(16) 0.0219(5) Uani 1 1 d . . . . .
H10B H 0.2296(18) 0.0852(16) 0.8660(14) 0.010(5) Uiso 1 1 d . . . . .
H3B H 0.6493(18) 0.1854(17) 0.6322(14) 0.013(6) Uiso 1 1 d . . . . .
H9A H 0.239(2) -0.0475(17) 0.6419(16) 0.021(6) Uiso 1 1 d . . . . .
H3A H 0.745(2) 0.1077(16) 0.6612(14) 0.014(6) Uiso 1 1 d . . . . .
H18B H 0.654(2) 0.3252(17) 0.6789(16) 0.018(6) Uiso 1 1 d . . . . .
H20B H 0.838(2) 0.2359(17) 0.7128(16) 0.018(6) Uiso 1 1 d . . . . .
H6 H 0.5835(19) -0.1480(16) 0.5230(15) 0.014(6) Uiso 1 1 d . . . . .
H18A H 0.681(2) 0.3860(18) 0.7631(16) 0.021(6) Uiso 1 1 d . . . . .
H10A H 0.200(2) -0.0203(17) 0.8436(15) 0.018(6) Uiso 1 1 d . . . . .
H16A H 0.719(2) 0.0868(18) 0.8637(17) 0.025(7) Uiso 1 1 d . . . . .
H14 H 0.661(2) -0.0847(17) 0.9222(15) 0.020(6) Uiso 1 1 d . . . . .
H20A H 0.859(2) 0.1823(19) 0.8002(17) 0.025(7) Uiso 1 1 d . . . . .
H22C H 0.058(2) -0.027(2) 0.6921(17) 0.031(7) Uiso 1 1 d . . . . .
H24C H 0.198(2) 0.2381(17) 0.7438(15) 0.017(6) Uiso 1 1 d . . . . .
H18C H 0.563(2) 0.3337(18) 0.7556(16) 0.024(7) Uiso 1 1 d . . . . .
H19C H 0.598(2) 0.2432(18) 0.9037(16) 0.025(7) Uiso 1 1 d . . . . .
H24B H 0.118(2) 0.1862(19) 0.8102(18) 0.031(7) Uiso 1 1 d . . . . .
H16B H 0.710(2) 0.019(2) 0.7818(19) 0.042(8) Uiso 1 1 d . . . . .
H20C H 0.864(2) 0.297(2) 0.7975(18) 0.038(8) Uiso 1 1 d . . . . .
H22A H -0.021(2) 0.0660(19) 0.6888(17) 0.028(7) Uiso 1 1 d . . . . .
H19A H 0.725(2) 0.217(2) 0.9218(18) 0.033(8) Uiso 1 1 d . . . . .
H9B H 0.294(2) -0.0892(18) 0.7248(16) 0.024(7) Uiso 1 1 d . . . . .
H5 H 0.711(2) -0.0231(17) 0.5627(16) 0.023(7) Uiso 1 1 d . . . . .
H22B H 0.029(2) 0.0224(18) 0.7760(17) 0.025(7) Uiso 1 1 d . . . . .
H23B H 0.240(2) 0.1571(19) 0.5962(17) 0.032(7) Uiso 1 1 d . . . . .
H23A H 0.106(2) 0.1579(19) 0.5893(18) 0.034(8) Uiso 1 1 d . . . . .
H7 H 0.401(2) -0.1563(17) 0.5778(16) 0.022(6) Uiso 1 1 d . . . . .
H19B H 0.690(2) 0.322(2) 0.9012(17) 0.032(7) Uiso 1 1 d . . . . .
H12 H 0.314(2) -0.1213(19) 0.9373(17) 0.028(7) Uiso 1 1 d . . . . .
H13 H 0.502(2) -0.173(2) 0.9739(18) 0.038(8) Uiso 1 1 d . . . . .
H23C H 0.169(2) 0.062(2) 0.5721(18) 0.038(8) Uiso 1 1 d . . . . .
H24A H 0.066(2) 0.227(2) 0.7227(18) 0.033(7) 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 N6 1.971(2) . ?
Co1 N5 1.976(2) . ?
Co1 N2 1.9874(17) . ?
Co1 N4 1.9886(17) . ?
Co1 N3 2.3290(17) . ?
Co1 N1 2.3731(17) . ?
S1 C1 1.632(3) . ?
S2 C2 1.629(2) . ?
N1 C16 1.485(3) . ?
N1 C3 1.486(3) . ?
N1 C17 1.525(3) . ?
N3 C10 1.491(3) . ?
N3 C9 1.491(3) . ?
N3 C21 1.523(3) . ?
N2 C8 1.338(3) . ?
N2 C4 1.346(3) . ?
N4 C15 1.340(3) . ?
N4 C11 1.347(3) . ?
C19 C17 1.529(3) . ?
C19 H19C 0.93(3) . ?
C19 H19A 0.96(3) . ?
C19 H19B 0.94(3) . ?
N6 C2 1.159(3) . ?
C1 N5 1.156(3) . ?
C16 C15 1.510(3) . ?
C16 H16A 0.97(3) . ?
C16 H16B 0.99(3) . ?
C15 C14 1.391(3) . ?
C6 C7 1.377(3) . ?
C6 C5 1.387(3) . ?
C6 H6 0.90(2) . ?
C8 C7 1.390(3) . ?
C8 C9 1.507(3) . ?
C17 C18 1.518(3) . ?
C17 C20 1.527(3) . ?
C4 C5 1.380(3) . ?
C4 C3 1.500(3) . ?
C21 C24 1.524(3) . ?
C21 C23 1.531(3) . ?
C21 C22 1.533(3) . ?
C23 H23B 0.99(3) . ?
C23 H23A 0.93(3) . ?
C23 H23C 0.97(3) . ?
C22 H22C 0.95(3) . ?
C22 H22A 1.01(3) . ?
C22 H22B 0.94(3) . ?
C24 H24C 0.97(2) . ?
C24 H24B 0.92(3) . ?
C24 H24A 1.00(3) . ?
C7 H7 0.93(2) . ?
C10 C11 1.503(3) . ?
C10 H10B 0.99(2) . ?
C10 H10A 0.92(2) . ?
C3 H3B 0.99(2) . ?
C3 H3A 1.01(2) . ?
C11 C12 1.380(3) . ?
C5 H5 0.98(2) . ?
C9 H9A 0.97(2) . ?
C9 H9B 0.95(3) . ?
C14 C13 1.374(3) . ?
C14 H14 0.94(2) . ?
C20 H20B 0.93(2) . ?
C20 H20A 0.96(3) . ?
C20 H20C 1.01(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.95(3) . ?
C13 H13 0.93(3) . ?
C18 H18B 0.97(2) . ?
C18 H18A 0.98(2) . ?
C18 H18C 0.96(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
N6 Co1 N5 94.55(8) . . ?
N6 Co1 N2 173.86(7) . . ?
N5 Co1 N2 91.57(7) . . ?
N6 Co1 N4 90.55(7) . . ?
N5 Co1 N4 174.11(7) . . ?
N2 Co1 N4 83.32(7) . . ?
N6 Co1 N3 99.67(7) . . ?
N5 Co1 N3 103.66(7) . . ?
N2 Co1 N3 79.31(6) . . ?
N4 Co1 N3 78.34(7) . . ?
N6 Co1 N1 100.92(7) . . ?
N5 Co1 N1 97.28(7) . . ?
N2 Co1 N1 77.76(6) . . ?
N4 Co1 N1 78.81(6) . . ?
N3 Co1 N1 149.20(6) . . ?
C16 N1 C3 108.97(16) . . ?
C16 N1 C17 111.62(16) . . ?
C3 N1 C17 111.25(15) . . ?
C16 N1 Co1 105.56(12) . . ?
C3 N1 Co1 97.50(12) . . ?
C17 N1 Co1 120.72(12) . . ?
C10 N3 C9 108.69(16) . . ?
C10 N3 C21 112.19(16) . . ?
C9 N3 C21 111.23(16) . . ?
C10 N3 Co1 97.68(12) . . ?
C9 N3 Co1 106.03(12) . . ?
C21 N3 Co1 119.87(12) . . ?
C8 N2 C4 120.44(17) . . ?
C8 N2 Co1 121.02(14) . . ?
C4 N2 Co1 118.08(14) . . ?
C15 N4 C11 120.49(18) . . ?
C15 N4 Co1 121.18(14) . . ?
C11 N4 Co1 117.27(14) . . ?
C17 C19 H19C 112.6(16) . . ?
C17 C19 H19A 110.4(16) . . ?
H19C C19 H19A 109(2) . . ?
C17 C19 H19B 107.8(16) . . ?
H19C C19 H19B 109(2) . . ?
H19A C19 H19B 108(2) . . ?
C2 N6 Co1 168.99(18) . . ?
N5 C1 S1 179.5(2) . . ?
N1 C16 C15 115.07(17) . . ?
N1 C16 H16A 111.3(15) . . ?
C15 C16 H16A 108.5(15) . . ?
N1 C16 H16B 109.9(17) . . ?
C15 C16 H16B 105.7(17) . . ?
H16A C16 H16B 106(2) . . ?
N4 C15 C14 120.52(19) . . ?
N4 C15 C16 118.54(18) . . ?
C14 C15 C16 120.88(19) . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.2(15) . . ?
C5 C6 H6 120.4(15) . . ?
N2 C8 C7 120.87(19) . . ?
N2 C8 C9 118.02(17) . . ?
C7 C8 C9 121.06(18) . . ?
C1 N5 Co1 167.03(19) . . ?
C18 C17 N1 109.25(17) . . ?
C18 C17 C20 109.68(19) . . ?
N1 C17 C20 111.70(17) . . ?
C18 C17 C19 107.77(19) . . ?
N1 C17 C19 108.61(17) . . ?
C20 C17 C19 109.73(18) . . ?
N2 C4 C5 120.95(19) . . ?
N2 C4 C3 115.66(17) . . ?
C5 C4 C3 123.38(19) . . ?
N3 C21 C24 109.09(17) . . ?
N3 C21 C23 108.62(17) . . ?
C24 C21 C23 108.05(18) . . ?
N3 C21 C22 111.90(17) . . ?
C24 C21 C22 110.01(18) . . ?
C23 C21 C22 109.09(19) . . ?
C21 C23 H23B 111.0(16) . . ?
C21 C23 H23A 107.3(17) . . ?
H23B C23 H23A 109(2) . . ?
C21 C23 H23C 112.1(17) . . ?
H23B C23 H23C 109(2) . . ?
H23A C23 H23C 108(2) . . ?
C21 C22 H22C 112.7(16) . . ?
C21 C22 H22A 108.4(15) . . ?
H22C C22 H22A 109(2) . . ?
C21 C22 H22B 114.1(16) . . ?
H22C C22 H22B 105(2) . . ?
H22A C22 H22B 108(2) . . ?
C21 C24 H24C 111.6(14) . . ?
C21 C24 H24B 111.6(17) . . ?
H24C C24 H24B 110(2) . . ?
C21 C24 H24A 107.4(16) . . ?
H24C C24 H24A 106(2) . . ?
H24B C24 H24A 110(2) . . ?
C6 C7 C8 119.1(2) . . ?
C6 C7 H7 119.1(15) . . ?
C8 C7 H7 121.8(15) . . ?
N3 C10 C11 109.46(17) . . ?
N3 C10 H10B 107.7(13) . . ?
C11 C10 H10B 110.6(13) . . ?
N3 C10 H10A 112.9(15) . . ?
C11 C10 H10A 108.0(15) . . ?
H10B C10 H10A 108.2(19) . . ?
N1 C3 C4 111.01(16) . . ?
N1 C3 H3B 108.8(13) . . ?
C4 C3 H3B 111.2(13) . . ?
N1 C3 H3A 111.3(13) . . ?
C4 C3 H3A 107.2(13) . . ?
H3B C3 H3A 107.4(18) . . ?
N6 C2 S2 178.7(2) . . ?
N4 C11 C12 121.3(2) . . ?
N4 C11 C10 115.04(18) . . ?
C12 C11 C10 123.60(19) . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 118.8(14) . . ?
C6 C5 H5 122.1(14) . . ?
N3 C9 C8 114.63(17) . . ?
N3 C9 H9A 113.0(14) . . ?
C8 C9 H9A 106.5(14) . . ?
N3 C9 H9B 110.8(15) . . ?
C8 C9 H9B 105.7(15) . . ?
H9A C9 H9B 106(2) . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 121.7(15) . . ?
C15 C14 H14 118.7(15) . . ?
C17 C20 H20B 109.2(15) . . ?
C17 C20 H20A 111.1(15) . . ?
H20B C20 H20A 110(2) . . ?
C17 C20 H20C 110.0(16) . . ?
H20B C20 H20C 109(2) . . ?
H20A C20 H20C 108(2) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12 118.5(16) . . ?
C13 C12 H12 122.7(16) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 121.5(18) . . ?
C12 C13 H13 119.1(18) . . ?
C17 C18 H18B 114.2(14) . . ?
C17 C18 H18A 108.5(14) . . ?
H18B C18 H18A 108(2) . . ?
C17 C18 H18C 110.5(15) . . ?
H18B C18 H18C 110(2) . . ?
H18A C18 H18C 106(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
C3 N1 C16 C15 -110.34(19) . . . . ?
C17 N1 C16 C15 126.40(19) . . . . ?
Co1 N1 C16 C15 -6.5(2) . . . . ?
C11 N4 C15 C14 -2.6(3) . . . . ?
Co1 N4 C15 C14 -170.47(15) . . . . ?
C11 N4 C15 C16 174.72(18) . . . . ?
Co1 N4 C15 C16 6.8(2) . . . . ?
N1 C16 C15 N4 1.1(3) . . . . ?
N1 C16 C15 C14 178.43(19) . . . . ?
C4 N2 C8 C7 -4.1(3) . . . . ?
Co1 N2 C8 C7 -176.21(15) . . . . ?
C4 N2 C8 C9 173.40(18) . . . . ?
Co1 N2 C8 C9 1.3(2) . . . . ?
C16 N1 C17 C18 -170.03(17) . . . . ?
C3 N1 C17 C18 68.0(2) . . . . ?
Co1 N1 C17 C18 -45.2(2) . . . . ?
C16 N1 C17 C20 68.4(2) . . . . ?
C3 N1 C17 C20 -53.5(2) . . . . ?
Co1 N1 C17 C20 -166.71(14) . . . . ?
C16 N1 C17 C19 -52.7(2) . . . . ?
C3 N1 C17 C19 -174.67(17) . . . . ?
Co1 N1 C17 C19 72.13(19) . . . . ?
C8 N2 C4 C5 3.7(3) . . . . ?
Co1 N2 C4 C5 176.01(15) . . . . ?
C8 N2 C4 C3 -175.11(18) . . . . ?
Co1 N2 C4 C3 -2.8(2) . . . . ?
C10 N3 C21 C24 64.9(2) . . . . ?
C9 N3 C21 C24 -173.10(17) . . . . ?
Co1 N3 C21 C24 -48.7(2) . . . . ?
C10 N3 C21 C23 -177.54(17) . . . . ?
C9 N3 C21 C23 -55.5(2) . . . . ?
Co1 N3 C21 C23 68.84(19) . . . . ?
C10 N3 C21 C22 -57.0(2) . . . . ?
C9 N3 C21 C22 64.9(2) . . . . ?
Co1 N3 C21 C22 -170.67(14) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
N2 C8 C7 C6 1.5(3) . . . . ?
C9 C8 C7 C6 -175.99(19) . . . . ?
C9 N3 C10 C11 62.3(2) . . . . ?
C21 N3 C10 C11 -174.30(16) . . . . ?
Co1 N3 C10 C11 -47.59(16) . . . . ?
C16 N1 C3 C4 64.3(2) . . . . ?
C17 N1 C3 C4 -172.17(16) . . . . ?
Co1 N1 C3 C4 -45.01(17) . . . . ?
N2 C4 C3 N1 37.9(2) . . . . ?
C5 C4 C3 N1 -140.8(2) . . . . ?
C15 N4 C11 C12 2.0(3) . . . . ?
Co1 N4 C11 C12 170.34(16) . . . . ?
C15 N4 C11 C10 -174.90(18) . . . . ?
Co1 N4 C11 C10 -6.5(2) . . . . ?
N3 C10 C11 N4 41.7(2) . . . . ?
N3 C10 C11 C12 -135.1(2) . . . . ?
N2 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C6 178.1(2) . . . . ?
C7 C6 C5 C4 -2.0(3) . . . . ?
C10 N3 C9 C8 -114.24(19) . . . . ?
C21 N3 C9 C8 121.76(19) . . . . ?
Co1 N3 C9 C8 -10.1(2) . . . . ?
N2 C8 C9 N3 7.1(3) . . . . ?
C7 C8 C9 N3 -175.42(18) . . . . ?
N4 C15 C14 C13 1.4(3) . . . . ?
C16 C15 C14 C13 -175.9(2) . . . . ?
N4 C11 C12 C13 -0.2(3) . . . . ?
C10 C11 C12 C13 176.4(2) . . . . ?
C15 C14 C13 C12 0.4(3) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 2004098'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-08-17 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            'C30 H32 Co N10'
_chemical_formula_weight         591.58

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.3379(2)
_cell_length_b                   12.6230(2)
_cell_length_c                   18.7965(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.0870(10)
_cell_angle_gamma                90
_cell_volume                     2972.16(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6235
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.335
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            48238
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9010
_reflns_number_gt                5288
_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)+(0.0559P)²+0.2484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9010
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.24821(2) 0.15833(2) 0.75545(2) 0.04060(9) Uani 1 1 d . . . . .
N9 N -0.1262(2) 0.2889(2) 0.48194(15) 0.0878(7) Uani 1 1 d . . . . .
N1 N 0.21446(13) 0.32802(13) 0.78970(9) 0.0439(4) Uani 1 1 d . . . . .
N4 N 0.18993(13) 0.12778(14) 0.83338(9) 0.0429(4) Uani 1 1 d . . . . .
N2 N 0.38410(13) 0.18632(13) 0.83264(9) 0.0397(4) Uani 1 1 d . . . . .
N3 N 0.31639(13) -0.01226(14) 0.78768(9) 0.0462(4) Uani 1 1 d . . . . .
C11 C 0.50280(18) 0.3055(2) 0.91711(12) 0.0506(5) Uani 1 1 d . . . . .
N6 N 0.10996(16) 0.13634(16) 0.67786(11) 0.0560(5) Uani 1 1 d . . . . .
N5 N 0.31072(15) 0.18560(15) 0.67912(10) 0.0526(4) Uani 1 1 d . . . . .
C10 C 0.40141(16) 0.27913(16) 0.86968(11) 0.0421(4) Uani 1 1 d . . . . .
C21 C 0.12780(16) 0.20175(18) 0.84921(12) 0.0484(5) Uani 1 1 d . . . . .
C23 C 0.1994(2) 0.42251(18) 0.73690(13) 0.0552(6) Uani 1 1 d . . . . .
C27 C 0.2769(2) -0.10295(19) 0.73162(14) 0.0583(6) Uani 1 1 d . . . . .
C9 C 0.30503(18) 0.34516(19) 0.86200(13) 0.0472(5) Uani 1 1 d . . . . .
C15 C 0.43102(17) 0.01034(19) 0.80407(14) 0.0517(5) Uani 1 1 d . . . . .
C14 C 0.46205(16) 0.11354(17) 0.84589(11) 0.0445(5) Uani 1 1 d . . . . .
C13 C 0.56317(18) 0.1356(2) 0.89551(13) 0.0538(6) Uani 1 1 d . . . . .
C17 C 0.21108(17) 0.03593(18) 0.87116(12) 0.0496(5) Uani 1 1 d . . . . .
C5 C 0.03383(19) 0.12996(19) 0.62628(13) 0.0537(5) Uani 1 1 d . . . . .
C28 C 0.2788(3) -0.0693(3) 0.65451(15) 0.0703(8) Uani 1 1 d . . . . .
C19 C 0.0953(2) 0.0852(2) 0.93765(15) 0.0690(7) Uani 1 1 d . . . . .
C20 C 0.0801(2) 0.1819(2) 0.90193(15) 0.0620(6) Uani 1 1 d . . . . .
C26 C 0.3077(3) 0.4491(3) 0.72940(18) 0.0670(7) Uani 1 1 d . . . . .
C6 C -0.05941(19) 0.1230(2) 0.56358(13) 0.0611(6) Uani 1 1 d . . . . .
C22 C 0.11651(18) 0.3041(2) 0.80675(14) 0.0509(5) Uani 1 1 d . . . . .
C16 C 0.2977(2) -0.03103(19) 0.86008(13) 0.0533(5) Uani 1 1 d . . . . .
C7 C -0.09655(19) 0.2143(2) 0.51899(15) 0.0637(6) Uani 1 1 d . . . . .
C12 C 0.5834(2) 0.2329(2) 0.93005(14) 0.0580(6) Uani 1 1 d . . . . .
C24 C 0.1581(3) 0.5204(2) 0.7660(2) 0.0775(8) Uani 1 1 d . . . . .
C18 C 0.1618(2) 0.0118(2) 0.92285(14) 0.0633(7) Uani 1 1 d . . . . .
C25 C 0.1221(3) 0.3932(3) 0.65841(16) 0.0716(8) Uani 1 1 d . . . . .
N10 N -0.1499(3) -0.0569(3) 0.52596(16) 0.1277(13) Uani 1 1 d . . . . .
C29 C 0.3448(3) -0.2028(2) 0.7578(2) 0.0803(9) Uani 1 1 d . . . . .
C30 C 0.1611(2) -0.1272(3) 0.7245(2) 0.0746(8) Uani 1 1 d . . . . .
C8 C -0.1095(2) 0.0238(3) 0.54248(15) 0.0784(8) Uani 1 1 d . . . . .
C2 C 0.41431(18) 0.21476(17) 0.58999(12) 0.0484(5) Uani 1 1 d . . . . .
C1 C 0.35553(17) 0.19918(18) 0.63773(12) 0.0479(5) Uani 1 1 d . . . . .
C4 C 0.40392(17) 0.30916(19) 0.54850(12) 0.0498(5) Uani 1 1 d . . . . .
N8 N 0.39749(19) 0.38644(19) 0.51614(13) 0.0739(6) Uani 1 1 d . . . . .
C3 C 0.4915(2) 0.1395(2) 0.59050(13) 0.0604(6) Uani 1 1 d . . . . .
N7 N 0.5572(2) 0.0793(2) 0.59276(15) 0.0959(9) Uani 1 1 d . . . . .
H22A H 0.0998(16) 0.3600(17) 0.8373(12) 0.047(6) Uiso 1 1 d . . . . .
H16A H 0.2837(18) -0.103(2) 0.8679(13) 0.062(7) Uiso 1 1 d . . . . .
H15B H 0.4462(16) 0.0160(17) 0.7556(13) 0.051(6) Uiso 1 1 d . . . . .
H11 H 0.5083(17) 0.3710(18) 0.9400(12) 0.049(6) Uiso 1 1 d . . . . .
H9A H 0.2838(16) 0.3291(16) 0.9013(12) 0.044(6) Uiso 1 1 d . . . . .
H16B H 0.3620(19) -0.0150(19) 0.9020(14) 0.063(7) Uiso 1 1 d . . . . .
H30A H 0.114(2) -0.060(2) 0.7124(16) 0.087(9) Uiso 1 1 d . . . . .
H20 H 0.0385(19) 0.2343(19) 0.9119(13) 0.059(7) Uiso 1 1 d . . . . .
H12 H 0.647(2) 0.245(2) 0.9640(14) 0.069(8) Uiso 1 1 d . . . . .
H22B H 0.0520(19) 0.2941(18) 0.7595(13) 0.058(6) Uiso 1 1 d . . . . .
H25B H 0.150(2) 0.332(2) 0.6372(16) 0.080(9) Uiso 1 1 d . . . . .
H28B H 0.249(2) -0.130(2) 0.6177(16) 0.084(8) Uiso 1 1 d . . . . .
H28A H 0.232(2) -0.007(2) 0.6356(15) 0.076(8) Uiso 1 1 d . . . . .
H15A H 0.4775(19) -0.0494(19) 0.8370(13) 0.064(7) Uiso 1 1 d . . . . .
H19 H 0.065(2) 0.071(2) 0.9779(16) 0.093(9) Uiso 1 1 d . . . . .
H18 H 0.1790(18) -0.053(2) 0.9452(13) 0.060(7) Uiso 1 1 d . . . . .
H26B H 0.341(2) 0.387(2) 0.7187(14) 0.068(8) Uiso 1 1 d . . . . .
H25A H 0.048(2) 0.372(2) 0.6595(14) 0.070(8) Uiso 1 1 d . . . . .
H13 H 0.6146(18) 0.0816(18) 0.9052(12) 0.057(7) Uiso 1 1 d . . . . .
H29A H 0.348(2) -0.227(2) 0.8110(16) 0.071(8) Uiso 1 1 d . . . . .
H24A H 0.202(2) 0.541(2) 0.8142(17) 0.073(9) Uiso 1 1 d . . . . .
H28C H 0.351(3) -0.058(2) 0.6555(17) 0.097(11) Uiso 1 1 d . . . . .
H26A H 0.361(2) 0.478(2) 0.7774(18) 0.086(9) Uiso 1 1 d . . . . .
H24B H 0.087(3) 0.505(3) 0.7668(18) 0.102(11) Uiso 1 1 d . . . . .
H9B H 0.3253(18) 0.418(2) 0.8695(13) 0.066(7) Uiso 1 1 d . . . . .
H30B H 0.134(2) -0.171(2) 0.6824(17) 0.079(9) Uiso 1 1 d . . . . .
H29B H 0.312(2) -0.260(3) 0.7253(18) 0.099(10) Uiso 1 1 d . . . . .
H30C H 0.152(2) -0.158(2) 0.7687(16) 0.069(8) Uiso 1 1 d . . . . .
H26C H 0.296(2) 0.506(2) 0.6899(16) 0.083(8) Uiso 1 1 d . . . . .
H25C H 0.115(2) 0.450(3) 0.6245(18) 0.103(10) Uiso 1 1 d . . . . .
H29C H 0.417(3) -0.189(2) 0.7546(17) 0.092(10) Uiso 1 1 d . . . . .
H24C H 0.145(2) 0.585(3) 0.7252(18) 0.106(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 N4 1.9186(16) . ?
Co1 N5 1.9220(19) . ?
Co1 N2 1.9259(16) . ?
Co1 N6 1.938(2) . ?
Co1 N1 2.3248(17) . ?
Co1 N3 2.3350(18) . ?
N9 C7 1.157(3) . ?
N1 C22 1.479(3) . ?
N1 C9 1.492(3) . ?
N1 C23 1.520(3) . ?
N4 C17 1.338(3) . ?
N4 C21 1.348(3) . ?
N2 C10 1.342(3) . ?
N2 C14 1.345(3) . ?
N3 C15 1.480(3) . ?
N3 C16 1.485(3) . ?
N3 C27 1.522(3) . ?
C11 C12 1.370(3) . ?
C11 C10 1.381(3) . ?
C11 H11 0.92(2) . ?
N6 C5 1.141(3) . ?
N5 C1 1.145(3) . ?
C10 C9 1.497(3) . ?
C21 C20 1.372(3) . ?
C21 C22 1.499(3) . ?
C23 C25 1.527(4) . ?
C23 C24 1.529(4) . ?
C23 C26 1.537(4) . ?
C27 C28 1.518(4) . ?
C27 C29 1.531(4) . ?
C27 C30 1.535(4) . ?
C9 H9A 0.90(2) . ?
C9 H9B 0.95(3) . ?
C15 C14 1.504(3) . ?
C15 H15B 1.00(2) . ?
C15 H15A 1.04(2) . ?
C14 C13 1.379(3) . ?
C13 C12 1.372(4) . ?
C13 H13 0.94(2) . ?
C17 C18 1.381(3) . ?
C17 C16 1.502(3) . ?
C5 C6 1.392(3) . ?
C28 H28B 1.02(3) . ?
C28 H28A 0.99(3) . ?
C28 H28C 0.97(3) . ?
C19 C20 1.374(4) . ?
C19 C18 1.376(4) . ?
C19 H19 0.99(3) . ?
C20 H20 0.92(2) . ?
C26 H26B 0.96(3) . ?
C26 H26A 1.00(3) . ?
C26 H26C 1.01(3) . ?
C6 C8 1.410(4) . ?
C6 C7 1.411(4) . ?
C22 H22A 0.98(2) . ?
C22 H22B 1.01(2) . ?
C16 H16A 0.95(3) . ?
C16 H16B 0.97(2) . ?
C12 H12 0.88(2) . ?
C24 H24A 0.93(3) . ?
C24 H24B 0.97(3) . ?
C24 H24C 1.09(3) . ?
C18 H18 0.91(2) . ?
C25 H25B 0.99(3) . ?
C25 H25A 1.03(3) . ?
C25 H25C 0.94(3) . ?
N10 C8 1.144(4) . ?
C29 H29A 1.03(3) . ?
C29 H29B 0.95(3) . ?
C29 H29C 1.00(3) . ?
C30 H30A 1.03(3) . ?
C30 H30B 0.93(3) . ?
C30 H30C 0.96(3) . ?
C2 C1 1.393(3) . ?
C2 C3 1.399(3) . ?
C2 C4 1.405(3) . ?
C4 N8 1.137(3) . ?
C3 N7 1.149(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 N5 177.97(7) . . ?
N4 Co1 N2 89.13(7) . . ?
N5 Co1 N2 89.56(7) . . ?
N4 Co1 N6 90.89(8) . . ?
N5 Co1 N6 90.49(8) . . ?
N2 Co1 N6 177.61(8) . . ?
N4 Co1 N1 78.81(7) . . ?
N5 Co1 N1 102.51(7) . . ?
N2 Co1 N1 81.02(6) . . ?
N6 Co1 N1 96.64(7) . . ?
N4 Co1 N3 80.81(7) . . ?
N5 Co1 N3 97.40(7) . . ?
N2 Co1 N3 77.98(6) . . ?
N6 Co1 N3 104.37(7) . . ?
N1 Co1 N3 150.81(6) . . ?
C22 N1 C9 109.36(17) . . ?
C22 N1 C23 111.88(17) . . ?
C9 N1 C23 111.42(17) . . ?
C22 N1 Co1 98.13(13) . . ?
C9 N1 Co1 102.28(12) . . ?
C23 N1 Co1 122.47(13) . . ?
C17 N4 C21 121.11(18) . . ?
C17 N4 Co1 120.83(15) . . ?
C21 N4 Co1 118.06(14) . . ?
C10 N2 C14 121.07(17) . . ?
C10 N2 Co1 120.06(14) . . ?
C14 N2 Co1 118.80(13) . . ?
C15 N3 C16 109.09(17) . . ?
C15 N3 C27 112.07(17) . . ?
C16 N3 C27 112.80(18) . . ?
C15 N3 Co1 99.13(13) . . ?
C16 N3 Co1 102.23(13) . . ?
C27 N3 Co1 120.19(12) . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 125.7(14) . . ?
C10 C11 H11 114.9(14) . . ?
C5 N6 Co1 171.4(2) . . ?
C1 N5 Co1 174.54(18) . . ?
N2 C10 C11 120.1(2) . . ?
N2 C10 C9 116.56(17) . . ?
C11 C10 C9 123.1(2) . . ?
N4 C21 C20 120.4(2) . . ?
N4 C21 C22 115.89(18) . . ?
C20 C21 C22 123.7(2) . . ?
N1 C23 C25 109.6(2) . . ?
N1 C23 C24 112.6(2) . . ?
C25 C23 C24 109.6(3) . . ?
N1 C23 C26 108.3(2) . . ?
C25 C23 C26 108.0(2) . . ?
C24 C23 C26 108.8(2) . . ?
C28 C27 N3 109.6(2) . . ?
C28 C27 C29 109.6(3) . . ?
N3 C27 C29 111.8(2) . . ?
C28 C27 C30 108.5(2) . . ?
N3 C27 C30 108.0(2) . . ?
C29 C27 C30 109.3(3) . . ?
N1 C9 C10 114.02(17) . . ?
N1 C9 H9A 109.3(13) . . ?
C10 C9 H9A 107.3(13) . . ?
N1 C9 H9B 112.0(14) . . ?
C10 C9 H9B 109.3(14) . . ?
H9A C9 H9B 104.3(19) . . ?
N3 C15 C14 110.78(18) . . ?
N3 C15 H15B 109.9(12) . . ?
C14 C15 H15B 108.0(13) . . ?
N3 C15 H15A 110.3(13) . . ?
C14 C15 H15A 108.5(13) . . ?
H15B C15 H15A 109.3(18) . . ?
N2 C14 C13 120.1(2) . . ?
N2 C14 C15 116.00(18) . . ?
C13 C14 C15 123.9(2) . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13 123.1(14) . . ?
C14 C13 H13 117.6(14) . . ?
N4 C17 C18 120.0(2) . . ?
N4 C17 C16 116.49(18) . . ?
C18 C17 C16 123.2(2) . . ?
N6 C5 C6 179.5(3) . . ?
C27 C28 H28B 107.8(16) . . ?
C27 C28 H28A 110.3(15) . . ?
H28B C28 H28A 107(2) . . ?
C27 C28 H28C 111.4(19) . . ?
H28B C28 H28C 107(2) . . ?
H28A C28 H28C 113(3) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.6(17) . . ?
C18 C19 H19 119.3(17) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 118.4(15) . . ?
C19 C20 H20 122.4(15) . . ?
C23 C26 H26B 111.3(16) . . ?
C23 C26 H26A 113.1(16) . . ?
H26B C26 H26A 105(2) . . ?
C23 C26 H26C 108.2(15) . . ?
H26B C26 H26C 113(2) . . ?
H26A C26 H26C 106(2) . . ?
C5 C6 C8 119.6(2) . . ?
C5 C6 C7 118.7(2) . . ?
C8 C6 C7 121.5(2) . . ?
N1 C22 C21 110.89(18) . . ?
N1 C22 H22A 112.0(12) . . ?
C21 C22 H22A 108.0(12) . . ?
N1 C22 H22B 112.6(12) . . ?
C21 C22 H22B 105.0(13) . . ?
H22A C22 H22B 107.9(18) . . ?
N3 C16 C17 114.62(18) . . ?
N3 C16 H16A 113.4(14) . . ?
C17 C16 H16A 108.5(14) . . ?
N3 C16 H16B 109.4(14) . . ?
C17 C16 H16B 106.2(14) . . ?
H16A C16 H16B 104(2) . . ?
N9 C7 C6 179.2(3) . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 121.3(17) . . ?
C13 C12 H12 118.5(17) . . ?
C23 C24 H24A 113.0(17) . . ?
C23 C24 H24B 108(2) . . ?
H24A C24 H24B 110(3) . . ?
C23 C24 H24C 110.0(17) . . ?
H24A C24 H24C 111(2) . . ?
H24B C24 H24C 104(2) . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 126.1(15) . . ?
C17 C18 H18 114.6(16) . . ?
C23 C25 H25B 110.8(17) . . ?
C23 C25 H25A 112.2(15) . . ?
H25B C25 H25A 107(2) . . ?
C23 C25 H25C 110(2) . . ?
H25B C25 H25C 106(2) . . ?
H25A C25 H25C 110(2) . . ?
C27 C29 H29A 112.1(15) . . ?
C27 C29 H29B 108.9(19) . . ?
H29A C29 H29B 105(2) . . ?
C27 C29 H29C 108.4(18) . . ?
H29A C29 H29C 113(2) . . ?
H29B C29 H29C 110(3) . . ?
C27 C30 H30A 112.0(16) . . ?
C27 C30 H30B 105.8(17) . . ?
H30A C30 H30B 106(2) . . ?
C27 C30 H30C 115.2(16) . . ?
H30A C30 H30C 106(2) . . ?
H30B C30 H30C 111(2) . . ?
N10 C8 C6 179.5(3) . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 C4 120.48(19) . . ?
C3 C2 C4 120.79(19) . . ?
N5 C1 C2 177.4(2) . . ?
N8 C4 C2 178.5(3) . . ?
N7 C3 C2 177.9(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
C14 N2 C10 C11 6.0(3) . . . . ?
Co1 N2 C10 C11 -170.81(15) . . . . ?
C14 N2 C10 C9 -168.61(18) . . . . ?
Co1 N2 C10 C9 14.6(2) . . . . ?
C12 C11 C10 N2 -4.7(3) . . . . ?
C12 C11 C10 C9 169.6(2) . . . . ?
C17 N4 C21 C20 -3.5(3) . . . . ?
Co1 N4 C21 C20 176.92(17) . . . . ?
C17 N4 C21 C22 175.85(19) . . . . ?
Co1 N4 C21 C22 -3.7(2) . . . . ?
C22 N1 C23 C25 -68.7(3) . . . . ?
C9 N1 C23 C25 168.6(2) . . . . ?
Co1 N1 C23 C25 47.2(2) . . . . ?
C22 N1 C23 C24 53.5(3) . . . . ?
C9 N1 C23 C24 -69.2(3) . . . . ?
Co1 N1 C23 C24 169.4(2) . . . . ?
C22 N1 C23 C26 173.8(2) . . . . ?
C9 N1 C23 C26 51.1(2) . . . . ?
Co1 N1 C23 C26 -70.3(2) . . . . ?
C15 N3 C27 C28 -67.4(3) . . . . ?
C16 N3 C27 C28 169.0(2) . . . . ?
Co1 N3 C27 C28 48.3(3) . . . . ?
C15 N3 C27 C29 54.3(3) . . . . ?
C16 N3 C27 C29 -69.3(3) . . . . ?
Co1 N3 C27 C29 170.0(2) . . . . ?
C15 N3 C27 C30 174.5(2) . . . . ?
C16 N3 C27 C30 51.0(3) . . . . ?
Co1 N3 C27 C30 -69.7(2) . . . . ?
C22 N1 C9 C10 127.42(19) . . . . ?
C23 N1 C9 C10 -108.4(2) . . . . ?
Co1 N1 C9 C10 24.13(19) . . . . ?
N2 C10 C9 N1 -27.8(3) . . . . ?
C11 C10 C9 N1 157.73(19) . . . . ?
C16 N3 C15 C14 -66.4(2) . . . . ?
C27 N3 C15 C14 167.98(18) . . . . ?
Co1 N3 C15 C14 40.05(19) . . . . ?
C10 N2 C14 C13 -3.1(3) . . . . ?
Co1 N2 C14 C13 173.72(16) . . . . ?
C10 N2 C14 C15 176.68(18) . . . . ?
Co1 N2 C14 C15 -6.5(2) . . . . ?
N3 C15 C14 N2 -28.3(3) . . . . ?
N3 C15 C14 C13 151.5(2) . . . . ?
N2 C14 C13 C12 -1.0(3) . . . . ?
C15 C14 C13 C12 179.2(2) . . . . ?
C21 N4 C17 C18 5.5(3) . . . . ?
Co1 N4 C17 C18 -174.92(16) . . . . ?
C21 N4 C17 C16 -168.24(19) . . . . ?
Co1 N4 C17 C16 11.3(2) . . . . ?
N4 C21 C20 C19 -0.8(4) . . . . ?
C22 C21 C20 C19 179.9(2) . . . . ?
C18 C19 C20 C21 3.0(4) . . . . ?
C9 N1 C22 C21 -64.5(2) . . . . ?
C23 N1 C22 C21 171.60(18) . . . . ?
Co1 N1 C22 C21 41.67(19) . . . . ?
N4 C21 C22 N1 -31.3(3) . . . . ?
C20 C21 C22 N1 148.0(2) . . . . ?
C15 N3 C16 C17 126.8(2) . . . . ?
C27 N3 C16 C17 -108.0(2) . . . . ?
Co1 N3 C16 C17 22.5(2) . . . . ?
N4 C17 C16 N3 -24.7(3) . . . . ?
C18 C17 C16 N3 161.8(2) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C14 C13 C12 C11 2.2(4) . . . . ?
C20 C19 C18 C17 -1.0(4) . . . . ?
N4 C17 C18 C19 -3.2(3) . . . . ?
C16 C17 C18 C19 170.1(2) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_Complex2_100K
_database_code_depnum_ccdc_archive 'CCDC 2004097'
loop_
_audit_author_name
_audit_author_address
'Subrata Ghosh'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2020-08-17 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            'C24 H32 Co N6 Se2'
_chemical_formula_weight         621.40

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'
Se Se -0.0929 2.2259 '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                   11.6185(15)
_cell_length_b                   13.8515(19)
_cell_length_c                   15.550(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.276(7)
_cell_angle_gamma                90
_cell_volume                     2502.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5904
_cell_measurement_theta_min      1.969
_cell_measurement_theta_max      30.672

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    3.619
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.920
_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            64596
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.969
_diffrn_reflns_theta_max         30.672
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7730
_reflns_number_gt                5904
_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)+(0.0276P)²+1.5499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7730
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Se2 Se 0.53903(2) 0.37710(2) 0.02261(2) 0.02072(6) Uani 1 1 d . . . . .
Se1 Se 0.64678(2) 0.34065(2) 0.49587(2) 0.02548(7) Uani 1 1 d . . . . .
Co1 Co 0.56121(3) 0.13895(2) 0.24992(2) 0.00970(6) Uani 1 1 d . . . . .
N1 N 0.35877(16) 0.14694(12) 0.26260(11) 0.0114(3) Uani 1 1 d . . . . .
N2 N 0.53744(15) 0.04016(12) 0.33498(11) 0.0107(3) Uani 1 1 d . . . . .
N6 N 0.57457(16) 0.23397(13) 0.15998(12) 0.0134(4) Uani 1 1 d . . . . .
N4 N 0.51490(15) 0.04248(13) 0.16815(11) 0.0108(3) Uani 1 1 d . . . . .
C16 C 0.3314(2) 0.12518(16) 0.17166(14) 0.0132(4) Uani 1 1 d . . . . .
N3 N 0.73349(15) 0.05393(12) 0.23867(11) 0.0114(3) Uani 1 1 d . . . . .
C11 C 0.58599(19) -0.02978(15) 0.14689(13) 0.0112(4) Uani 1 1 d . . . . .
N5 N 0.60513(16) 0.22840(13) 0.33821(12) 0.0133(4) Uani 1 1 d . . . . .
C1 C 0.62332(19) 0.27280(16) 0.39930(14) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.63090(19) -0.00739(15) 0.36414(13) 0.0126(4) Uani 1 1 d . . . . .
C4 C 0.43126(19) 0.01103(15) 0.35607(13) 0.0126(4) Uani 1 1 d . . . . .
C13 C 0.4397(2) -0.09845(16) 0.05730(14) 0.0159(4) Uani 1 1 d . . . . .
C21 C 0.84180(19) 0.10100(16) 0.20323(14) 0.0133(4) Uani 1 1 d . . . . .
C14 C 0.3661(2) -0.02523(16) 0.08256(14) 0.0142(4) Uani 1 1 d . . . . .
C10 C 0.70265(19) -0.03399(15) 0.18932(14) 0.0134(4) Uani 1 1 d . . . . .
C17 C 0.29829(18) 0.23800(16) 0.29326(14) 0.0129(4) Uani 1 1 d . . . . .
C18 C 0.1686(2) 0.23416(19) 0.27583(16) 0.0185(5) Uani 1 1 d . . . . .
C12 C 0.5503(2) -0.10167(16) 0.09012(14) 0.0146(4) Uani 1 1 d . . . . .
C5 C 0.4155(2) -0.06770(17) 0.41006(15) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.56242(19) 0.28935(15) 0.10582(14) 0.0139(4) Uani 1 1 d . . . . .
C24 C 0.9476(2) 0.03648(18) 0.21474(17) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.5106(2) -0.11638(17) 0.44113(16) 0.0199(5) Uani 1 1 d . . . . .
C15 C 0.40597(19) 0.04470(15) 0.13836(13) 0.0119(4) Uani 1 1 d . . . . .
C23 C 0.8604(2) 0.19752(18) 0.24878(17) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.3290(2) 0.06184(16) 0.31603(14) 0.0145(4) Uani 1 1 d . . . . .
C20 C 0.3193(2) 0.24944(18) 0.39016(15) 0.0172(5) Uani 1 1 d . . . . .
C9 C 0.7449(2) 0.02836(16) 0.33098(14) 0.0141(4) Uani 1 1 d . . . . .
C19 C 0.3501(2) 0.32540(16) 0.24824(16) 0.0170(5) Uani 1 1 d . . . . .
C22 C 0.8241(2) 0.12172(19) 0.10771(15) 0.0185(5) Uani 1 1 d . . . . .
C7 C 0.6198(2) -0.08636(17) 0.41767(15) 0.0183(5) Uani 1 1 d . . . . .
H19A H 0.318(2) 0.3820(19) 0.2718(16) 0.017(7) Uiso 1 1 d . . . . .
H10A H 0.759(2) -0.0478(18) 0.1456(16) 0.014(6) Uiso 1 1 d . . . . .
H16A H 0.3477(19) 0.1802(17) 0.1384(14) 0.005(6) Uiso 1 1 d . . . . .
H9A H 0.803(2) -0.0199(18) 0.3405(15) 0.009(6) Uiso 1 1 d . . . . .
H22A H 0.819(2) 0.062(2) 0.0734(16) 0.020(7) Uiso 1 1 d . . . . .
H10B H 0.7014(19) -0.0888(17) 0.2282(14) 0.006(6) Uiso 1 1 d . . . . .
H13 H 0.412(2) -0.1488(17) 0.0209(15) 0.008(6) Uiso 1 1 d . . . . .
H19C H 0.341(2) 0.3255(18) 0.1837(17) 0.016(6) Uiso 1 1 d . . . . .
H18A H 0.135(2) 0.182(2) 0.3020(16) 0.017(7) Uiso 1 1 d . . . . .
H12 H 0.598(2) -0.152(2) 0.0774(17) 0.024(7) Uiso 1 1 d . . . . .
H14 H 0.286(2) -0.023(2) 0.0628(17) 0.025(7) Uiso 1 1 d . . . . .
H23A H 0.882(2) 0.187(2) 0.3067(18) 0.023(7) Uiso 1 1 d . . . . .
H24B H 0.969(2) 0.030(2) 0.2747(18) 0.027(8) Uiso 1 1 d . . . . .
H22B H 0.759(2) 0.1584(19) 0.0975(16) 0.015(7) Uiso 1 1 d . . . . .
H5 H 0.339(2) -0.0879(19) 0.4256(16) 0.018(7) Uiso 1 1 d . . . . .
H16B H 0.250(2) 0.1076(17) 0.1663(15) 0.007(6) Uiso 1 1 d . . . . .
H24A H 0.938(2) -0.026(2) 0.1893(17) 0.020(7) Uiso 1 1 d . . . . .
H3A H 0.288(2) 0.0141(19) 0.2807(16) 0.020(7) Uiso 1 1 d . . . . .
H19B H 0.427(2) 0.3309(19) 0.2618(16) 0.015(7) Uiso 1 1 d . . . . .
H18B H 0.156(2) 0.2341(18) 0.2160(17) 0.016(7) Uiso 1 1 d . . . . .
H6 H 0.501(2) -0.1698(19) 0.4755(16) 0.015(6) Uiso 1 1 d . . . . .
H9B H 0.766(2) 0.0869(19) 0.3632(16) 0.015(6) Uiso 1 1 d . . . . .
H7 H 0.684(2) -0.1155(19) 0.4377(17) 0.017(7) Uiso 1 1 d . . . . .
H3B H 0.274(2) 0.080(2) 0.3621(17) 0.021(7) Uiso 1 1 d . . . . .
H23B H 0.923(2) 0.232(2) 0.2199(17) 0.021(7) Uiso 1 1 d . . . . .
H20A H 0.266(2) 0.2086(19) 0.4276(16) 0.017(7) Uiso 1 1 d . . . . .
H20B H 0.304(3) 0.312(2) 0.4052(19) 0.034(8) Uiso 1 1 d . . . . .
H18C H 0.134(2) 0.291(2) 0.2980(18) 0.030(8) Uiso 1 1 d . . . . .
H20C H 0.400(2) 0.2324(19) 0.4067(17) 0.022(7) Uiso 1 1 d . . . . .
H22C H 0.886(2) 0.158(2) 0.0837(18) 0.024(7) Uiso 1 1 d . . . . .
H23C H 0.795(2) 0.238(2) 0.2441(18) 0.026(8) Uiso 1 1 d . . . . .
H24C H 1.014(3) 0.066(2) 0.1886(18) 0.030(8) 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
Se2 C2 1.795(2) . ?
Se1 C1 1.791(2) . ?
Co1 N5 1.9167(19) . ?
Co1 N4 1.9197(18) . ?
Co1 N2 1.9239(17) . ?
Co1 N6 1.9274(19) . ?
Co1 N3 2.3297(18) . ?
Co1 N1 2.3638(19) . ?
N1 C16 1.479(3) . ?
N1 C3 1.484(3) . ?
N1 C17 1.522(3) . ?
N2 C4 1.340(3) . ?
N2 C8 1.347(3) . ?
N6 C2 1.147(3) . ?
N4 C11 1.340(3) . ?
N4 C15 1.346(3) . ?
C16 C15 1.505(3) . ?
C16 H16A 0.94(2) . ?
C16 H16B 0.98(2) . ?
N3 C10 1.482(3) . ?
N3 C9 1.484(3) . ?
N3 C21 1.523(3) . ?
C11 C12 1.392(3) . ?
C11 C10 1.506(3) . ?
N5 C1 1.150(3) . ?
C8 C7 1.381(3) . ?
C8 C9 1.507(3) . ?
C4 C5 1.389(3) . ?
C4 C3 1.512(3) . ?
C13 C12 1.382(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.95(2) . ?
C21 C22 1.526(3) . ?
C21 C23 1.528(3) . ?
C21 C24 1.530(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.98(3) . ?
C10 H10A 0.96(2) . ?
C10 H10B 0.97(2) . ?
C17 C19 1.524(3) . ?
C17 C18 1.531(3) . ?
C17 C20 1.533(3) . ?
C18 H18A 0.92(3) . ?
C18 H18B 0.94(3) . ?
C18 H18C 0.95(3) . ?
C12 H12 0.91(3) . ?
C5 C6 1.379(3) . ?
C5 H5 0.96(3) . ?
C24 H24B 0.97(3) . ?
C24 H24A 0.96(3) . ?
C24 H24C 0.97(3) . ?
C6 C7 1.386(3) . ?
C6 H6 0.92(3) . ?
C23 H23A 0.95(3) . ?
C23 H23B 0.98(3) . ?
C23 H23C 0.94(3) . ?
C3 H3A 0.98(3) . ?
C3 H3B 1.00(3) . ?
C20 H20A 1.02(3) . ?
C20 H20B 0.92(3) . ?
C20 H20C 1.00(3) . ?
C9 H9A 0.96(2) . ?
C9 H9B 0.98(3) . ?
C19 H19A 0.94(3) . ?
C19 H19C 1.01(3) . ?
C19 H19B 0.92(3) . ?
C22 H22A 0.98(3) . ?
C22 H22B 0.93(3) . ?
C22 H22C 0.96(3) . ?
C7 H7 0.90(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
N5 Co1 N4 175.72(8) . . ?
N5 Co1 N2 90.34(8) . . ?
N4 Co1 N2 85.39(7) . . ?
N5 Co1 N6 93.22(8) . . ?
N4 Co1 N6 91.03(8) . . ?
N2 Co1 N6 175.48(8) . . ?
N5 Co1 N3 98.90(7) . . ?
N4 Co1 N3 80.59(7) . . ?
N2 Co1 N3 79.53(7) . . ?
N6 Co1 N3 102.62(7) . . ?
N5 Co1 N1 99.88(7) . . ?
N4 Co1 N1 79.17(7) . . ?
N2 Co1 N1 80.20(7) . . ?
N6 Co1 N1 96.44(7) . . ?
N3 Co1 N1 152.32(6) . . ?
C16 N1 C3 108.90(17) . . ?
C16 N1 C17 111.78(16) . . ?
C3 N1 C17 111.95(17) . . ?
C16 N1 Co1 96.88(12) . . ?
C3 N1 Co1 104.14(13) . . ?
C17 N1 Co1 121.75(13) . . ?
C4 N2 C8 120.79(18) . . ?
C4 N2 Co1 121.17(14) . . ?
C8 N2 Co1 117.47(14) . . ?
C2 N6 Co1 168.28(19) . . ?
C11 N4 C15 120.79(19) . . ?
C11 N4 Co1 120.81(15) . . ?
C15 N4 Co1 118.17(14) . . ?
N1 C16 C15 111.02(17) . . ?
N1 C16 H16A 108.6(14) . . ?
C15 C16 H16A 107.0(14) . . ?
N1 C16 H16B 109.6(14) . . ?
C15 C16 H16B 110.0(14) . . ?
H16A C16 H16B 110.6(19) . . ?
C10 N3 C9 108.96(17) . . ?
C10 N3 C21 111.25(16) . . ?
C9 N3 C21 112.48(17) . . ?
C10 N3 Co1 104.39(13) . . ?
C9 N3 Co1 96.92(12) . . ?
C21 N3 Co1 121.50(12) . . ?
N4 C11 C12 120.6(2) . . ?
N4 C11 C10 118.39(19) . . ?
C12 C11 C10 120.97(19) . . ?
C1 N5 Co1 169.84(18) . . ?
N5 C1 Se1 178.0(2) . . ?
N2 C8 C7 120.8(2) . . ?
N2 C8 C9 115.61(18) . . ?
C7 C8 C9 123.5(2) . . ?
N2 C4 C5 120.6(2) . . ?
N2 C4 C3 118.78(19) . . ?
C5 C4 C3 120.6(2) . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2(15) . . ?
C14 C13 H13 120.1(15) . . ?
N3 C21 C22 108.98(18) . . ?
N3 C21 C23 108.81(17) . . ?
C22 C21 C23 107.75(19) . . ?
N3 C21 C24 111.88(18) . . ?
C22 C21 C24 109.16(19) . . ?
C23 C21 C24 110.17(19) . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 119.6(16) . . ?
C13 C14 H14 121.2(16) . . ?
N3 C10 C11 114.20(17) . . ?
N3 C10 H10A 111.4(15) . . ?
C11 C10 H10A 108.0(14) . . ?
N3 C10 H10B 108.9(13) . . ?
C11 C10 H10B 106.7(13) . . ?
H10A C10 H10B 107(2) . . ?
N1 C17 C19 109.31(17) . . ?
N1 C17 C18 111.80(18) . . ?
C19 C17 C18 109.69(19) . . ?
N1 C17 C20 108.79(17) . . ?
C19 C17 C20 107.95(19) . . ?
C18 C17 C20 109.22(19) . . ?
C17 C18 H18A 111.6(17) . . ?
C17 C18 H18B 108.7(16) . . ?
H18A C18 H18B 112(2) . . ?
C17 C18 H18C 109.0(18) . . ?
H18A C18 H18C 108(2) . . ?
H18B C18 H18C 107(2) . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5(18) . . ?
C11 C12 H12 120.4(18) . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4(16) . . ?
C4 C5 H5 120.4(16) . . ?
N6 C2 Se2 178.1(2) . . ?
C21 C24 H24B 111.8(17) . . ?
C21 C24 H24A 113.1(16) . . ?
H24B C24 H24A 109(2) . . ?
C21 C24 H24C 110.0(17) . . ?
H24B C24 H24C 104(2) . . ?
H24A C24 H24C 108(2) . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 119.7(16) . . ?
C7 C6 H6 120.6(16) . . ?
N4 C15 C14 120.8(2) . . ?
N4 C15 C16 116.11(18) . . ?
C14 C15 C16 123.0(2) . . ?
C21 C23 H23A 110.0(17) . . ?
C21 C23 H23B 108.3(16) . . ?
H23A C23 H23B 108(2) . . ?
C21 C23 H23C 111.8(17) . . ?
H23A C23 H23C 112(2) . . ?
H23B C23 H23C 106(2) . . ?
N1 C3 C4 114.53(18) . . ?
N1 C3 H3A 109.6(15) . . ?
C4 C3 H3A 107.2(15) . . ?
N1 C3 H3B 111.0(16) . . ?
C4 C3 H3B 109.2(15) . . ?
H3A C3 H3B 105(2) . . ?
C17 C20 H20A 114.2(14) . . ?
C17 C20 H20B 108.5(19) . . ?
H20A C20 H20B 105(2) . . ?
C17 C20 H20C 111.9(15) . . ?
H20A C20 H20C 107(2) . . ?
H20B C20 H20C 110(2) . . ?
N3 C9 C8 109.59(17) . . ?
N3 C9 H9A 111.9(14) . . ?
C8 C9 H9A 109.8(14) . . ?
N3 C9 H9B 108.4(15) . . ?
C8 C9 H9B 108.4(15) . . ?
H9A C9 H9B 109(2) . . ?
C17 C19 H19A 108.8(16) . . ?
C17 C19 H19C 114.8(15) . . ?
H19A C19 H19C 110(2) . . ?
C17 C19 H19B 110.2(16) . . ?
H19A C19 H19B 103(2) . . ?
H19C C19 H19B 109(2) . . ?
C21 C22 H22A 112.3(15) . . ?
C21 C22 H22B 112.1(16) . . ?
H22A C22 H22B 108(2) . . ?
C21 C22 H22C 112.4(17) . . ?
H22A C22 H22C 106(2) . . ?
H22B C22 H22C 105(2) . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 118.9(17) . . ?
C6 C7 H7 122.0(17) . . ?

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
C3 N1 C16 C15 -64.8(2) . . . . ?
C17 N1 C16 C15 170.97(17) . . . . ?
Co1 N1 C16 C15 42.73(18) . . . . ?
C15 N4 C11 C12 3.1(3) . . . . ?
Co1 N4 C11 C12 177.47(15) . . . . ?
C15 N4 C11 C10 -173.76(18) . . . . ?
Co1 N4 C11 C10 0.6(3) . . . . ?
C4 N2 C8 C7 -1.1(3) . . . . ?
Co1 N2 C8 C7 -172.58(17) . . . . ?
C4 N2 C8 C9 175.98(19) . . . . ?
Co1 N2 C8 C9 4.5(2) . . . . ?
C8 N2 C4 C5 1.4(3) . . . . ?
Co1 N2 C4 C5 172.57(16) . . . . ?
C8 N2 C4 C3 -175.16(19) . . . . ?
Co1 N2 C4 C3 -4.0(3) . . . . ?
C10 N3 C21 C22 55.6(2) . . . . ?
C9 N3 C21 C22 178.13(18) . . . . ?
Co1 N3 C21 C22 -67.9(2) . . . . ?
C10 N3 C21 C23 172.80(18) . . . . ?
C9 N3 C21 C23 -64.6(2) . . . . ?
Co1 N3 C21 C23 49.4(2) . . . . ?
C10 N3 C21 C24 -65.2(2) . . . . ?
C9 N3 C21 C24 57.3(2) . . . . ?
Co1 N3 C21 C24 171.32(14) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
C9 N3 C10 C11 115.8(2) . . . . ?
C21 N3 C10 C11 -119.60(19) . . . . ?
Co1 N3 C10 C11 13.1(2) . . . . ?
N4 C11 C10 N3 -10.8(3) . . . . ?
C12 C11 C10 N3 172.34(19) . . . . ?
C16 N1 C17 C19 -68.8(2) . . . . ?
C3 N1 C17 C19 168.69(18) . . . . ?
Co1 N1 C17 C19 44.7(2) . . . . ?
C16 N1 C17 C18 52.8(2) . . . . ?
C3 N1 C17 C18 -69.7(2) . . . . ?
Co1 N1 C17 C18 166.35(15) . . . . ?
C16 N1 C17 C20 173.53(18) . . . . ?
C3 N1 C17 C20 51.0(2) . . . . ?
Co1 N1 C17 C20 -72.9(2) . . . . ?
C14 C13 C12 C11 -1.1(3) . . . . ?
N4 C11 C12 C13 -1.3(3) . . . . ?
C10 C11 C12 C13 175.5(2) . . . . ?
N2 C4 C5 C6 -0.7(3) . . . . ?
C3 C4 C5 C6 175.8(2) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C11 N4 C15 C14 -2.5(3) . . . . ?
Co1 N4 C15 C14 -177.02(16) . . . . ?
C11 N4 C15 C16 175.62(19) . . . . ?
Co1 N4 C15 C16 1.1(2) . . . . ?
C13 C14 C15 N4 0.1(3) . . . . ?
C13 C14 C15 C16 -177.9(2) . . . . ?
N1 C16 C15 N4 -35.8(3) . . . . ?
N1 C16 C15 C14 142.3(2) . . . . ?
C16 N1 C3 C4 112.5(2) . . . . ?
C17 N1 C3 C4 -123.42(19) . . . . ?
Co1 N1 C3 C4 9.9(2) . . . . ?
N2 C4 C3 N1 -5.7(3) . . . . ?
C5 C4 C3 N1 177.74(19) . . . . ?
C10 N3 C9 C8 -62.4(2) . . . . ?
C21 N3 C9 C8 173.72(17) . . . . ?
Co1 N3 C9 C8 45.41(17) . . . . ?
N2 C8 C9 N3 -39.5(2) . . . . ?
C7 C8 C9 N3 137.5(2) . . . . ?
N2 C8 C7 C6 0.1(3) . . . . ?
C9 C8 C7 C6 -176.8(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.100

