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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1573631'
loop_
_audit_author_name
_audit_author_address
'Achintesh N Biswas'
;National Institute of Technology Sikkim
India
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C23 H22 Co N5 O2), 3(ClO4), H2 O'
_chemical_formula_sum            'C46 H46 Cl3 Co2 N10 O17'
_chemical_formula_weight         1235.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_space_group_name_Hall           '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.563(5)
_cell_length_b                   18.556(8)
_cell_length_c                   23.167(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.530(6)
_cell_angle_gamma                90.00
_cell_volume                     5384(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.58

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25699
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.58
_reflns_number_total             9731
_reflns_number_gt                5487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9731
_refine_ls_number_parameters     708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2615
_refine_ls_wR_factor_gt          0.2221
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.3461(3) -0.1189(3) -0.03025(19) 0.1252(12) Uani 1 1 d . . .
O13 O 0.2572(10) -0.0828(9) -0.0387(6) 0.236(7) Uani 1 1 d . . .
O14 O 0.3727(9) -0.1648(8) -0.0712(7) 0.216(6) Uani 1 1 d . . .
O15 O 0.4340(11) -0.0881(11) -0.0146(10) 0.311(11) Uani 1 1 d . . .
O16 O 0.3398(15) -0.1652(13) 0.0191(10) 0.341(15) Uani 1 1 d . . .
Co2 Co 0.16267(6) 0.14961(4) 0.12359(3) 0.0326(3) Uani 1 1 d . . .
Co1 Co 0.32642(7) 0.15426(5) 0.35743(3) 0.0350(3) Uani 1 1 d . . .
O2 O 0.3369(3) 0.1361(3) 0.27573(17) 0.0412(11) Uani 1 1 d . . .
H2A H 0.3760 0.0988 0.2717 0.062 Uiso 1 1 d R . .
H2B H 0.3651 0.1722 0.2597 0.062 Uiso 1 1 d R . .
O4 O 0.1834(3) 0.1195(3) 0.20295(17) 0.0404(10) Uani 1 1 d . . .
H4A H 0.1384 0.0861 0.2098 0.061 Uiso 1 1 d R . .
H4B H 0.1743 0.1552 0.2258 0.061 Uiso 1 1 d R . .
N6 N 0.0291(4) 0.1993(3) 0.1325(2) 0.0382(13) Uani 1 1 d . . .
N7 N 0.1435(4) 0.1828(3) 0.0466(2) 0.0362(12) Uani 1 1 d . . .
N2 N 0.3171(4) 0.1722(3) 0.4367(2) 0.0372(12) Uani 1 1 d . . .
N1 N 0.2432(4) 0.0701(3) 0.3720(2) 0.0398(13) Uani 1 1 d . . .
N3 N 0.4104(4) 0.2427(3) 0.3564(2) 0.0430(13) Uani 1 1 d . . .
O3 O 0.2011(4) 0.1710(3) -0.04522(18) 0.0577(14) Uani 1 1 d . . .
N10 N 0.2564(4) 0.2300(3) 0.1447(2) 0.0389(13) Uani 1 1 d . . .
O1 O 0.3931(4) 0.2377(3) 0.51336(19) 0.0598(14) Uani 1 1 d . . .
N8 N 0.2895(4) 0.1022(3) 0.0993(2) 0.0380(12) Uani 1 1 d . . .
N4 N 0.2052(4) 0.2166(3) 0.3373(2) 0.0399(13) Uani 1 1 d . . .
N5 N 0.4651(4) 0.1090(3) 0.3738(2) 0.0436(14) Uani 1 1 d . . .
N9 N 0.0944(4) 0.0587(3) 0.1027(2) 0.0361(12) Uani 1 1 d . . .
C40 C -0.0096(6) 0.0452(4) 0.0918(3) 0.0472(17) Uani 1 1 d . . .
H40 H -0.0579 0.0829 0.0940 0.057 Uiso 1 1 calc R . .
C45 C 0.3039(7) 0.3509(4) 0.1727(3) 0.056(2) Uani 1 1 d . . .
H45 H 0.2829 0.3970 0.1826 0.067 Uiso 1 1 calc R . .
C33 C 0.2079(5) 0.1585(4) 0.0084(3) 0.0401(16) Uani 1 1 d . . .
C46 C 0.2286(6) 0.2966(4) 0.1598(3) 0.0454(17) Uani 1 1 d . . .
H46 H 0.1566 0.3072 0.1617 0.054 Uiso 1 1 calc R . .
C17 C 0.1022(5) 0.2007(4) 0.3391(3) 0.0439(17) Uani 1 1 d . . .
H17 H 0.0823 0.1549 0.3505 0.053 Uiso 1 1 calc R . .
C24 C -0.0263(5) 0.2020(4) 0.1789(3) 0.0454(17) Uani 1 1 d . . .
H24 H 0.0014 0.1806 0.2131 0.054 Uiso 1 1 calc R . .
C3 C 0.1184(6) -0.0424(4) 0.4076(3) 0.0542(19) Uani 1 1 d . . .
H3 H 0.0734 -0.0789 0.4185 0.065 Uiso 1 1 calc R . .
C19 C 0.5470(6) 0.1509(4) 0.3596(3) 0.0534(19) Uani 1 1 d . . .
C13 C 0.2338(6) 0.2844(4) 0.3211(3) 0.0452(17) Uani 1 1 d . . .
C1 C 0.2096(6) 0.0161(4) 0.3369(3) 0.0491(18) Uani 1 1 d . . .
H1 H 0.2288 0.0170 0.2990 0.059 Uiso 1 1 calc R . .
C32 C -0.0107(5) 0.2314(4) 0.0815(3) 0.0423(16) Uani 1 1 d . . .
C8 C 0.2576(5) 0.1241(4) 0.4644(3) 0.0372(15) Uani 1 1 d . . .
C36 C 0.1644(6) 0.0047(4) 0.0989(3) 0.0456(17) Uani 1 1 d . . .
C9 C 0.2168(5) 0.0666(4) 0.4286(2) 0.0371(15) Uani 1 1 d . . .
C10 C 0.3784(5) 0.2268(4) 0.4612(3) 0.0447(16) Uani 1 1 d . . .
C42 C 0.3598(5) 0.2138(4) 0.1429(3) 0.0436(17) Uani 1 1 d . . .
C31 C 0.0515(5) 0.2254(3) 0.0338(3) 0.0375(15) Uani 1 1 d . . .
C30 C 0.0167(7) 0.2580(4) -0.0170(3) 0.0533(19) Uani 1 1 d . . .
H30 H 0.0582 0.2558 -0.0485 0.064 Uiso 1 1 calc R . .
C35 C 0.2772(6) 0.0249(4) 0.1147(3) 0.0514(18) Uani 1 1 d . . .
H35A H 0.3246 -0.0047 0.0937 0.062 Uiso 1 1 calc R . .
H35B H 0.2946 0.0179 0.1559 0.062 Uiso 1 1 calc R . .
C7 C 0.2317(6) 0.1246(4) 0.5223(3) 0.0439(16) Uani 1 1 d . . .
H7 H 0.2568 0.1612 0.5473 0.053 Uiso 1 1 calc R . .
C2 C 0.1488(6) -0.0406(4) 0.3534(3) 0.058(2) Uani 1 1 d . . .
H2 H 0.1290 -0.0772 0.3274 0.070 Uiso 1 1 calc R . .
C44 C 0.4097(7) 0.3341(5) 0.1703(3) 0.062(2) Uani 1 1 d . . .
H44 H 0.4614 0.3692 0.1792 0.075 Uiso 1 1 calc R . .
C15 C 0.0515(7) 0.3214(5) 0.3092(3) 0.060(2) Uani 1 1 d . . .
H15 H 0.0001 0.3568 0.3012 0.072 Uiso 1 1 calc R . .
C16 C 0.0230(6) 0.2525(5) 0.3240(3) 0.059(2) Uani 1 1 d . . .
H16 H -0.0488 0.2402 0.3241 0.070 Uiso 1 1 calc R . .
C27 C -0.1108(6) 0.2656(4) 0.0780(3) 0.0501(18) Uani 1 1 d . . .
C5 C 0.1304(6) 0.0150(4) 0.5084(3) 0.057(2) Uani 1 1 d . . .
H5 H 0.0887 -0.0205 0.5239 0.068 Uiso 1 1 calc R . .
C25 C -0.1246(7) 0.2362(5) 0.1774(4) 0.067(2) Uani 1 1 d . . .
H25 H -0.1623 0.2379 0.2103 0.080 Uiso 1 1 calc R . .
C43 C 0.4397(6) 0.2676(5) 0.1554(3) 0.055(2) Uani 1 1 d . . .
H43 H 0.5115 0.2567 0.1533 0.066 Uiso 1 1 calc R . .
C23 C 0.4862(6) 0.0437(4) 0.3981(3) 0.056(2) Uani 1 1 d . . .
H23 H 0.4306 0.0152 0.4094 0.068 Uiso 1 1 calc R . .
C14 C 0.1580(8) 0.3360(4) 0.3065(3) 0.062(2) Uani 1 1 d . . .
H14 H 0.1792 0.3813 0.2947 0.074 Uiso 1 1 calc R . .
C12 C 0.3508(6) 0.2944(4) 0.3172(3) 0.059(2) Uani 1 1 d . . .
H12A H 0.3684 0.2864 0.2777 0.071 Uiso 1 1 calc R . .
H12B H 0.3709 0.3433 0.3280 0.071 Uiso 1 1 calc R . .
C39 C -0.0474(7) -0.0216(4) 0.0773(3) 0.057(2) Uani 1 1 d . . .
H39 H -0.1204 -0.0294 0.0702 0.068 Uiso 1 1 calc R . .
C18 C 0.5141(6) 0.2213(4) 0.3339(3) 0.0548(19) Uani 1 1 d . . .
H18A H 0.5059 0.2175 0.2920 0.066 Uiso 1 1 calc R . .
H18B H 0.5681 0.2573 0.3442 0.066 Uiso 1 1 calc R . .
C4 C 0.1546(5) 0.0111(4) 0.4483(3) 0.0461(17) Uani 1 1 d . . .
C37 C 0.1332(7) -0.0645(4) 0.0839(3) 0.057(2) Uani 1 1 d . . .
H37 H 0.1823 -0.1016 0.0807 0.069 Uiso 1 1 calc R . .
C38 C 0.0216(8) -0.0758(4) 0.0735(3) 0.066(2) Uani 1 1 d . . .
H38 H -0.0039 -0.1217 0.0639 0.080 Uiso 1 1 calc R . .
C20 C 0.6493(7) 0.1259(6) 0.3666(4) 0.078(3) Uani 1 1 d . . .
H20 H 0.7053 0.1549 0.3565 0.093 Uiso 1 1 calc R . .
C29 C -0.0812(7) 0.2947(5) -0.0222(3) 0.066(2) Uani 1 1 d . . .
H29 H -0.1032 0.3170 -0.0570 0.080 Uiso 1 1 calc R . .
C26 C -0.1663(7) 0.2683(5) 0.1258(4) 0.067(2) Uani 1 1 d . . .
H26 H -0.2321 0.2914 0.1244 0.080 Uiso 1 1 calc R . .
C34 C 0.2927(6) 0.1095(4) 0.0354(3) 0.0527(19) Uani 1 1 d . . .
H34A H 0.2842 0.0622 0.0178 0.063 Uiso 1 1 calc R . .
H34B H 0.3621 0.1278 0.0270 0.063 Uiso 1 1 calc R . .
C21 C 0.6699(8) 0.0589(7) 0.3882(5) 0.089(3) Uani 1 1 d . . .
H21 H 0.7391 0.0407 0.3905 0.107 Uiso 1 1 calc R . .
C28 C -0.1437(8) 0.2983(5) 0.0220(4) 0.073(3) Uani 1 1 d . . .
H28 H -0.2090 0.3220 0.0169 0.087 Uiso 1 1 calc R . .
C11 C 0.4271(6) 0.2715(4) 0.4178(3) 0.0520(18) Uani 1 1 d . . .
H11A H 0.5031 0.2753 0.4283 0.062 Uiso 1 1 calc R . .
H11B H 0.3973 0.3197 0.4188 0.062 Uiso 1 1 calc R . .
C22 C 0.5901(8) 0.0196(5) 0.4062(4) 0.080(3) Uani 1 1 d . . .
H22 H 0.6046 -0.0245 0.4242 0.096 Uiso 1 1 calc R . .
C41 C 0.3849(5) 0.1375(4) 0.1308(3) 0.0508(19) Uani 1 1 d . . .
H41A H 0.4036 0.1124 0.1669 0.061 Uiso 1 1 calc R . .
H41B H 0.4454 0.1351 0.1073 0.061 Uiso 1 1 calc R . .
C6 C 0.1683(6) 0.0701(4) 0.5418(3) 0.0555(19) Uani 1 1 d . . .
H6 H 0.1509 0.0716 0.5801 0.067 Uiso 1 1 calc R . .
Cl1 Cl 0.2944(2) 0.85714(13) 0.22515(11) 0.0780(7) Uani 1 1 d . . .
O6 O 0.3324(7) 0.8448(9) 0.2817(6) 0.242(9) Uani 1 1 d . . .
O5 O 0.3782(7) 0.8828(4) 0.1946(4) 0.123(3) Uani 1 1 d . . .
O8 O 0.2127(7) 0.9080(5) 0.2254(3) 0.117(3) Uani 1 1 d . . .
O7 O 0.2493(8) 0.7938(5) 0.1968(5) 0.160(4) Uani 1 1 d . . .
Cl2 Cl 0.0951(2) 0.54182(17) 0.21270(15) 0.1005(9) Uani 1 1 d . . .
O10 O 0.1767(10) 0.5763(11) 0.2402(7) 0.272(10) Uani 1 1 d . . .
O12 O 0.0014(7) 0.5454(5) 0.2411(4) 0.132(3) Uani 1 1 d . . .
O11 O 0.1149(9) 0.4683(5) 0.2020(4) 0.159(4) Uani 1 1 d . . .
O9 O 0.0712(8) 0.5695(7) 0.1527(5) 0.175(5) Uani 1 1 d . . .
O17 O 0.4642(6) 0.0206(4) 0.2537(3) 0.100(2) Uani 1 1 d G . .
H17A H 0.5111 -0.0076 0.2695 0.150 Uiso 1 1 d G . .
H17B H 0.4598 0.0144 0.2172 0.150 Uiso 1 1 d G . .


_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
Cl3 O15 1.270(12) . ?
Cl3 O13 1.304(9) . ?
Cl3 O14 1.337(12) . ?
Cl3 O16 1.437(16) . ?
Co2 N7 1.885(5) . ?
Co2 O4 1.920(4) . ?
Co2 N9 1.936(5) . ?
Co2 N10 1.939(5) . ?
Co2 N6 1.941(5) . ?
Co2 N8 1.942(5) . ?
Co1 N2 1.879(5) . ?
Co1 N1 1.924(6) . ?
Co1 O2 1.937(4) . ?
Co1 N4 1.939(5) . ?
Co1 N5 1.944(5) . ?
Co1 N3 1.952(6) . ?
O2 H2A 0.8567 . ?
O2 H2B 0.8574 . ?
O4 H4A 0.8623 . ?
O4 H4B 0.8620 . ?
N6 C24 1.325(8) . ?
N6 C32 1.382(8) . ?
N7 C33 1.325(8) . ?
N7 C31 1.412(8) . ?
N2 C8 1.357(8) . ?
N2 C10 1.369(8) . ?
N1 C1 1.338(8) . ?
N1 C9 1.377(8) . ?
N3 C12 1.483(9) . ?
N3 C18 1.496(9) . ?
N3 C11 1.518(8) . ?
O3 C33 1.259(7) . ?
N10 C42 1.338(8) . ?
N10 C46 1.339(8) . ?
O1 C10 1.224(7) . ?
N8 C35 1.490(9) . ?
N8 C34 1.491(8) . ?
N8 C41 1.503(8) . ?
N4 C17 1.332(8) . ?
N4 C13 1.369(9) . ?
N5 C19 1.350(9) . ?
N5 C23 1.353(9) . ?
N9 C40 1.335(9) . ?
N9 C36 1.341(9) . ?
C40 C39 1.359(10) . ?
C40 H40 0.9300 . ?
C45 C44 1.370(12) . ?
C45 C46 1.398(10) . ?
C45 H45 0.9300 . ?
C33 C34 1.499(10) . ?
C46 H46 0.9300 . ?
C17 C16 1.406(10) . ?
C17 H17 0.9300 . ?
C24 C25 1.386(10) . ?
C24 H24 0.9300 . ?
C3 C2 1.341(10) . ?
C3 C4 1.421(10) . ?
C3 H3 0.9300 . ?
C19 C20 1.365(11) . ?
C19 C18 1.481(11) . ?
C13 C14 1.373(10) . ?
C13 C12 1.491(10) . ?
C1 C2 1.372(10) . ?
C1 H1 0.9300 . ?
C32 C27 1.406(9) . ?
C32 C31 1.407(9) . ?
C8 C7 1.405(9) . ?
C8 C9 1.424(9) . ?
C36 C37 1.380(10) . ?
C36 C35 1.483(10) . ?
C9 C4 1.391(9) . ?
C10 C11 1.474(10) . ?
C42 C43 1.428(10) . ?
C42 C41 1.482(10) . ?
C31 C30 1.363(9) . ?
C30 C29 1.403(11) . ?
C30 H30 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C7 C6 1.386(10) . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C44 C43 1.343(11) . ?
C44 H44 0.9300 . ?
C15 C14 1.371(12) . ?
C15 C16 1.379(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C27 C26 1.356(11) . ?
C27 C28 1.462(11) . ?
C5 C6 1.346(10) . ?
C5 C4 1.451(10) . ?
C5 H5 0.9300 . ?
C25 C26 1.399(11) . ?
C25 H25 0.9300 . ?
C43 H43 0.9300 . ?
C23 C22 1.380(11) . ?
C23 H23 0.9300 . ?
C14 H14 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C39 C38 1.336(11) . ?
C39 H39 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C37 C38 1.418(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C20 C21 1.357(13) . ?
C20 H20 0.9300 . ?
C29 C28 1.339(12) . ?
C29 H29 0.9300 . ?
C26 H26 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C21 C22 1.333(13) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C22 H22 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C6 H6 0.9300 . ?
Cl1 O6 1.378(11) . ?
Cl1 O8 1.395(8) . ?
Cl1 O5 1.397(7) . ?
Cl1 O7 1.441(9) . ?
Cl2 O10 1.327(11) . ?
Cl2 O12 1.396(8) . ?
Cl2 O11 1.413(9) . ?
Cl2 O9 1.490(10) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8500 . ?

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
O15 Cl3 O13 121.8(13) . . ?
O15 Cl3 O14 103.2(10) . . ?
O13 Cl3 O14 118.7(10) . . ?
O15 Cl3 O16 98.3(15) . . ?
O13 Cl3 O16 109.0(9) . . ?
O14 Cl3 O16 102.5(14) . . ?
N7 Co2 O4 177.8(2) . . ?
N7 Co2 N9 91.6(2) . . ?
O4 Co2 N9 90.5(2) . . ?
N7 Co2 N10 91.0(2) . . ?
O4 Co2 N10 87.06(19) . . ?
N9 Co2 N10 168.9(2) . . ?
N7 Co2 N6 84.2(2) . . ?
O4 Co2 N6 95.1(2) . . ?
N9 Co2 N6 94.1(2) . . ?
N10 Co2 N6 96.9(2) . . ?
N7 Co2 N8 85.4(2) . . ?
O4 Co2 N8 95.3(2) . . ?
N9 Co2 N8 83.7(2) . . ?
N10 Co2 N8 85.7(2) . . ?
N6 Co2 N8 169.3(2) . . ?
N2 Co1 N1 84.0(2) . . ?
N2 Co1 O2 179.6(2) . . ?
N1 Co1 O2 96.3(2) . . ?
N2 Co1 N4 91.3(2) . . ?
N1 Co1 N4 95.7(2) . . ?
O2 Co1 N4 88.94(19) . . ?
N2 Co1 N5 90.5(2) . . ?
N1 Co1 N5 96.1(2) . . ?
O2 Co1 N5 89.2(2) . . ?
N4 Co1 N5 168.2(2) . . ?
N2 Co1 N3 86.5(2) . . ?
N1 Co1 N3 170.4(2) . . ?
O2 Co1 N3 93.2(2) . . ?
N4 Co1 N3 84.8(2) . . ?
N5 Co1 N3 83.6(2) . . ?
Co1 O2 H2A 109.3 . . ?
Co1 O2 H2B 110.5 . . ?
H2A O2 H2B 108.9 . . ?
Co2 O4 H4A 110.1 . . ?
Co2 O4 H4B 110.4 . . ?
H4A O4 H4B 108.7 . . ?
C24 N6 C32 120.0(6) . . ?
C24 N6 Co2 128.2(5) . . ?
C32 N6 Co2 111.7(4) . . ?
C33 N7 C31 125.7(5) . . ?
C33 N7 Co2 118.8(4) . . ?
C31 N7 Co2 115.1(4) . . ?
C8 N2 C10 127.0(5) . . ?
C8 N2 Co1 115.2(4) . . ?
C10 N2 Co1 117.4(4) . . ?
C1 N1 C9 117.0(6) . . ?
C1 N1 Co1 130.6(5) . . ?
C9 N1 Co1 112.4(4) . . ?
C12 N3 C18 111.7(5) . . ?
C12 N3 C11 111.8(6) . . ?
C18 N3 C11 111.2(5) . . ?
C12 N3 Co1 107.7(4) . . ?
C18 N3 Co1 105.5(4) . . ?
C11 N3 Co1 108.6(4) . . ?
C42 N10 C46 119.3(6) . . ?
C42 N10 Co2 113.1(5) . . ?
C46 N10 Co2 127.7(5) . . ?
C35 N8 C34 109.7(5) . . ?
C35 N8 C41 113.4(5) . . ?
C34 N8 C41 111.1(5) . . ?
C35 N8 Co2 105.3(4) . . ?
C34 N8 Co2 109.5(4) . . ?
C41 N8 Co2 107.6(4) . . ?
C17 N4 C13 119.2(6) . . ?
C17 N4 Co1 127.4(5) . . ?
C13 N4 Co1 113.4(4) . . ?
C19 N5 C23 119.3(6) . . ?
C19 N5 Co1 113.1(5) . . ?
C23 N5 Co1 127.6(5) . . ?
C40 N9 C36 119.0(6) . . ?
C40 N9 Co2 128.2(5) . . ?
C36 N9 Co2 112.8(4) . . ?
N9 C40 C39 122.4(7) . . ?
N9 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C44 C45 C46 118.1(7) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
O3 C33 N7 126.8(6) . . ?
O3 C33 C34 120.9(6) . . ?
N7 C33 C34 112.3(5) . . ?
N10 C46 C45 122.3(7) . . ?
N10 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
N4 C17 C16 120.8(7) . . ?
N4 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N6 C24 C25 121.4(7) . . ?
N6 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N5 C19 C20 120.3(8) . . ?
N5 C19 C18 114.3(6) . . ?
C20 C19 C18 125.3(8) . . ?
N4 C13 C14 121.1(7) . . ?
N4 C13 C12 114.3(6) . . ?
C14 C13 C12 124.5(7) . . ?
N1 C1 C2 124.1(7) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
N6 C32 C27 120.3(6) . . ?
N6 C32 C31 116.9(6) . . ?
C27 C32 C31 122.7(6) . . ?
N2 C8 C7 128.7(6) . . ?
N2 C8 C9 113.7(5) . . ?
C7 C8 C9 117.5(6) . . ?
N9 C36 C37 122.5(7) . . ?
N9 C36 C35 114.4(6) . . ?
C37 C36 C35 123.0(7) . . ?
N1 C9 C4 122.1(6) . . ?
N1 C9 C8 114.6(6) . . ?
C4 C9 C8 123.2(6) . . ?
O1 C10 N2 124.6(6) . . ?
O1 C10 C11 122.8(6) . . ?
N2 C10 C11 112.6(5) . . ?
N10 C42 C43 120.4(7) . . ?
N10 C42 C41 116.2(6) . . ?
C43 C42 C41 123.3(7) . . ?
C30 C31 C32 118.9(6) . . ?
C30 C31 N7 129.1(6) . . ?
C32 C31 N7 112.0(5) . . ?
C31 C30 C29 120.5(7) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C36 C35 N8 107.4(6) . . ?
C36 C35 H35A 110.2 . . ?
N8 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
N8 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C6 C7 C8 119.3(7) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C43 C44 C45 120.7(7) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C14 C15 C16 117.9(7) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C17 120.1(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C26 C27 C32 119.0(7) . . ?
C26 C27 C28 125.7(7) . . ?
C32 C27 C28 115.3(7) . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C44 C43 C42 119.2(7) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
N5 C23 C22 119.9(8) . . ?
N5 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N3 C12 C13 109.6(6) . . ?
N3 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C38 C39 C40 119.1(8) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C19 C18 N3 108.5(6) . . ?
C19 C18 H18A 110.0 . . ?
N3 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
N3 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C9 C4 C3 117.2(6) . . ?
C9 C4 C5 116.4(6) . . ?
C3 C4 C5 126.3(7) . . ?
C36 C37 C38 115.9(7) . . ?
C36 C37 H37 122.0 . . ?
C38 C37 H37 122.0 . . ?
C39 C38 C37 121.0(7) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C21 C20 C19 120.4(9) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C28 C29 C30 121.5(7) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C27 C26 C25 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N8 C34 C33 113.3(5) . . ?
N8 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
N8 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C22 C21 C20 119.4(9) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C29 C28 C27 121.0(8) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C10 C11 N3 114.0(5) . . ?
C10 C11 H11A 108.7 . . ?
N3 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
N3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C21 C22 C23 120.5(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C42 C41 N8 109.6(6) . . ?
C42 C41 H41A 109.8 . . ?
N8 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
N8 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C5 C6 C7 123.6(7) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
O6 Cl1 O8 108.0(7) . . ?
O6 Cl1 O5 108.7(6) . . ?
O8 Cl1 O5 110.8(5) . . ?
O6 Cl1 O7 113.1(9) . . ?
O8 Cl1 O7 106.9(6) . . ?
O5 Cl1 O7 109.4(5) . . ?
O10 Cl2 O12 113.6(7) . . ?
O10 Cl2 O11 114.2(10) . . ?
O12 Cl2 O11 107.2(6) . . ?
O10 Cl2 O9 111.9(11) . . ?
O12 Cl2 O9 108.0(6) . . ?
O11 Cl2 O9 101.2(7) . . ?
H17A O17 H17B 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
N7 Co2 N6 C24 176.9(6) . . . . ?
O4 Co2 N6 C24 -5.2(6) . . . . ?
N9 Co2 N6 C24 85.7(6) . . . . ?
N10 Co2 N6 C24 -92.9(6) . . . . ?
N8 Co2 N6 C24 163.4(11) . . . . ?
N7 Co2 N6 C32 0.5(4) . . . . ?
O4 Co2 N6 C32 178.4(4) . . . . ?
N9 Co2 N6 C32 -90.7(4) . . . . ?
N10 Co2 N6 C32 90.7(4) . . . . ?
N8 Co2 N6 C32 -13.0(15) . . . . ?
O4 Co2 N7 C33 117(5) . . . . ?
N9 Co2 N7 C33 -77.2(5) . . . . ?
N10 Co2 N7 C33 92.1(5) . . . . ?
N6 Co2 N7 C33 -171.1(5) . . . . ?
N8 Co2 N7 C33 6.4(5) . . . . ?
O4 Co2 N7 C31 -70(5) . . . . ?
N9 Co2 N7 C31 95.3(4) . . . . ?
N10 Co2 N7 C31 -95.4(4) . . . . ?
N6 Co2 N7 C31 1.4(4) . . . . ?
N8 Co2 N7 C31 178.9(4) . . . . ?
N1 Co1 N2 C8 -2.8(4) . . . . ?
O2 Co1 N2 C8 -146(36) . . . . ?
N4 Co1 N2 C8 92.8(5) . . . . ?
N5 Co1 N2 C8 -98.8(5) . . . . ?
N3 Co1 N2 C8 177.6(5) . . . . ?
N1 Co1 N2 C10 171.0(5) . . . . ?
O2 Co1 N2 C10 28(37) . . . . ?
N4 Co1 N2 C10 -93.4(5) . . . . ?
N5 Co1 N2 C10 74.9(5) . . . . ?
N3 Co1 N2 C10 -8.7(5) . . . . ?
N2 Co1 N1 C1 -176.9(6) . . . . ?
O2 Co1 N1 C1 2.9(6) . . . . ?
N4 Co1 N1 C1 92.5(6) . . . . ?
N5 Co1 N1 C1 -87.0(6) . . . . ?
N3 Co1 N1 C1 -174.7(12) . . . . ?
N2 Co1 N1 C9 2.1(4) . . . . ?
O2 Co1 N1 C9 -178.1(4) . . . . ?
N4 Co1 N1 C9 -88.5(4) . . . . ?
N5 Co1 N1 C9 92.0(4) . . . . ?
N3 Co1 N1 C9 4.3(16) . . . . ?
N2 Co1 N3 C12 -117.3(5) . . . . ?
N1 Co1 N3 C12 -119.5(13) . . . . ?
O2 Co1 N3 C12 62.9(5) . . . . ?
N4 Co1 N3 C12 -25.7(5) . . . . ?
N5 Co1 N3 C12 151.8(5) . . . . ?
N2 Co1 N3 C18 123.3(4) . . . . ?
N1 Co1 N3 C18 121.1(13) . . . . ?
O2 Co1 N3 C18 -56.5(4) . . . . ?
N4 Co1 N3 C18 -145.1(4) . . . . ?
N5 Co1 N3 C18 32.4(4) . . . . ?
N2 Co1 N3 C11 4.0(4) . . . . ?
N1 Co1 N3 C11 1.8(16) . . . . ?
O2 Co1 N3 C11 -175.8(4) . . . . ?
N4 Co1 N3 C11 95.6(4) . . . . ?
N5 Co1 N3 C11 -86.9(4) . . . . ?
N7 Co2 N10 C42 -95.5(4) . . . . ?
O4 Co2 N10 C42 85.4(4) . . . . ?
N9 Co2 N10 C42 7.8(13) . . . . ?
N6 Co2 N10 C42 -179.8(4) . . . . ?
N8 Co2 N10 C42 -10.2(4) . . . . ?
N7 Co2 N10 C46 84.0(5) . . . . ?
O4 Co2 N10 C46 -95.0(5) . . . . ?
N9 Co2 N10 C46 -172.6(9) . . . . ?
N6 Co2 N10 C46 -0.2(5) . . . . ?
N8 Co2 N10 C46 169.4(5) . . . . ?
N7 Co2 N8 C35 -125.3(4) . . . . ?
O4 Co2 N8 C35 56.8(4) . . . . ?
N9 Co2 N8 C35 -33.1(4) . . . . ?
N10 Co2 N8 C35 143.4(4) . . . . ?
N6 Co2 N8 C35 -111.8(12) . . . . ?
N7 Co2 N8 C34 -7.4(4) . . . . ?
O4 Co2 N8 C34 174.6(4) . . . . ?
N9 Co2 N8 C34 84.7(4) . . . . ?
N10 Co2 N8 C34 -98.7(4) . . . . ?
N6 Co2 N8 C34 6.0(15) . . . . ?
N7 Co2 N8 C41 113.4(4) . . . . ?
O4 Co2 N8 C41 -64.5(4) . . . . ?
N9 Co2 N8 C41 -154.4(4) . . . . ?
N10 Co2 N8 C41 22.1(4) . . . . ?
N6 Co2 N8 C41 126.9(12) . . . . ?
N2 Co1 N4 C17 -79.8(5) . . . . ?
N1 Co1 N4 C17 4.3(5) . . . . ?
O2 Co1 N4 C17 100.5(5) . . . . ?
N5 Co1 N4 C17 -178.3(9) . . . . ?
N3 Co1 N4 C17 -166.1(5) . . . . ?
N2 Co1 N4 C13 98.4(4) . . . . ?
N1 Co1 N4 C13 -177.5(4) . . . . ?
O2 Co1 N4 C13 -81.3(4) . . . . ?
N5 Co1 N4 C13 -0.1(13) . . . . ?
N3 Co1 N4 C13 12.1(4) . . . . ?
N2 Co1 N5 C19 -105.2(5) . . . . ?
N1 Co1 N5 C19 170.8(5) . . . . ?
O2 Co1 N5 C19 74.5(5) . . . . ?
N4 Co1 N5 C19 -6.7(13) . . . . ?
N3 Co1 N5 C19 -18.9(5) . . . . ?
N2 Co1 N5 C23 73.3(6) . . . . ?
N1 Co1 N5 C23 -10.7(6) . . . . ?
O2 Co1 N5 C23 -107.0(6) . . . . ?
N4 Co1 N5 C23 171.8(9) . . . . ?
N3 Co1 N5 C23 159.7(6) . . . . ?
N7 Co2 N9 C40 -76.3(5) . . . . ?
O4 Co2 N9 C40 103.2(5) . . . . ?
N10 Co2 N9 C40 -179.5(9) . . . . ?
N6 Co2 N9 C40 8.0(6) . . . . ?
N8 Co2 N9 C40 -161.5(5) . . . . ?
N7 Co2 N9 C36 103.0(4) . . . . ?
O4 Co2 N9 C36 -77.6(4) . . . . ?
N10 Co2 N9 C36 -0.4(13) . . . . ?
N6 Co2 N9 C36 -172.8(4) . . . . ?
N8 Co2 N9 C36 17.7(4) . . . . ?
C36 N9 C40 C39 0.7(10) . . . . ?
Co2 N9 C40 C39 179.8(5) . . . . ?
C31 N7 C33 O3 2.7(10) . . . . ?
Co2 N7 C33 O3 174.3(5) . . . . ?
C31 N7 C33 C34 -174.9(6) . . . . ?
Co2 N7 C33 C34 -3.3(7) . . . . ?
C42 N10 C46 C45 1.3(9) . . . . ?
Co2 N10 C46 C45 -178.2(5) . . . . ?
C44 C45 C46 N10 -0.9(10) . . . . ?
C13 N4 C17 C16 0.7(9) . . . . ?
Co1 N4 C17 C16 178.8(4) . . . . ?
C32 N6 C24 C25 0.4(10) . . . . ?
Co2 N6 C24 C25 -175.8(5) . . . . ?
C23 N5 C19 C20 3.6(10) . . . . ?
Co1 N5 C19 C20 -177.8(6) . . . . ?
C23 N5 C19 C18 -179.5(6) . . . . ?
Co1 N5 C19 C18 -0.8(8) . . . . ?
C17 N4 C13 C14 -0.3(9) . . . . ?
Co1 N4 C13 C14 -178.7(5) . . . . ?
C17 N4 C13 C12 -176.4(6) . . . . ?
Co1 N4 C13 C12 5.2(7) . . . . ?
C9 N1 C1 C2 2.0(10) . . . . ?
Co1 N1 C1 C2 -179.1(6) . . . . ?
C24 N6 C32 C27 -1.4(9) . . . . ?
Co2 N6 C32 C27 175.4(5) . . . . ?
C24 N6 C32 C31 -179.0(6) . . . . ?
Co2 N6 C32 C31 -2.3(7) . . . . ?
C10 N2 C8 C7 10.2(11) . . . . ?
Co1 N2 C8 C7 -176.8(5) . . . . ?
C10 N2 C8 C9 -170.2(6) . . . . ?
Co1 N2 C8 C9 2.8(7) . . . . ?
C40 N9 C36 C37 0.2(10) . . . . ?
Co2 N9 C36 C37 -179.1(5) . . . . ?
C40 N9 C36 C35 -177.2(6) . . . . ?
Co2 N9 C36 C35 3.5(7) . . . . ?
C1 N1 C9 C4 -2.5(9) . . . . ?
Co1 N1 C9 C4 178.3(5) . . . . ?
C1 N1 C9 C8 178.0(6) . . . . ?
Co1 N1 C9 C8 -1.2(7) . . . . ?
N2 C8 C9 N1 -1.0(8) . . . . ?
C7 C8 C9 N1 178.6(6) . . . . ?
N2 C8 C9 C4 179.5(6) . . . . ?
C7 C8 C9 C4 -0.8(9) . . . . ?
C8 N2 C10 O1 4.4(11) . . . . ?
Co1 N2 C10 O1 -168.5(6) . . . . ?
C8 N2 C10 C11 -176.4(6) . . . . ?
Co1 N2 C10 C11 10.7(7) . . . . ?
C46 N10 C42 C43 -1.6(9) . . . . ?
Co2 N10 C42 C43 178.0(5) . . . . ?
C46 N10 C42 C41 174.9(5) . . . . ?
Co2 N10 C42 C41 -5.4(7) . . . . ?
N6 C32 C31 C30 -178.2(6) . . . . ?
C27 C32 C31 C30 4.2(10) . . . . ?
N6 C32 C31 N7 3.4(8) . . . . ?
C27 C32 C31 N7 -174.2(6) . . . . ?
C33 N7 C31 C30 -9.2(10) . . . . ?
Co2 N7 C31 C30 178.9(6) . . . . ?
C33 N7 C31 C32 169.0(6) . . . . ?
Co2 N7 C31 C32 -3.0(7) . . . . ?
C32 C31 C30 C29 -2.1(10) . . . . ?
N7 C31 C30 C29 176.0(7) . . . . ?
N9 C36 C35 N8 -30.7(8) . . . . ?
C37 C36 C35 N8 151.9(6) . . . . ?
C34 N8 C35 C36 -75.6(7) . . . . ?
C41 N8 C35 C36 159.6(6) . . . . ?
Co2 N8 C35 C36 42.1(6) . . . . ?
N2 C8 C7 C6 179.4(6) . . . . ?
C9 C8 C7 C6 -0.2(9) . . . . ?
C4 C3 C2 C1 -4.1(12) . . . . ?
N1 C1 C2 C3 1.3(12) . . . . ?
C46 C45 C44 C43 0.7(11) . . . . ?
C14 C15 C16 C17 3.6(10) . . . . ?
N4 C17 C16 C15 -2.4(10) . . . . ?
N6 C32 C27 C26 1.7(10) . . . . ?
C31 C32 C27 C26 179.2(7) . . . . ?
N6 C32 C27 C28 179.2(6) . . . . ?
C31 C32 C27 C28 -3.2(10) . . . . ?
N6 C24 C25 C26 0.3(11) . . . . ?
C45 C44 C43 C42 -1.1(11) . . . . ?
N10 C42 C43 C44 1.5(10) . . . . ?
C41 C42 C43 C44 -174.8(7) . . . . ?
C19 N5 C23 C22 -2.2(11) . . . . ?
Co1 N5 C23 C22 179.4(6) . . . . ?
C16 C15 C14 C13 -3.2(11) . . . . ?
N4 C13 C14 C15 1.6(11) . . . . ?
C12 C13 C14 C15 177.3(7) . . . . ?
C18 N3 C12 C13 149.5(6) . . . . ?
C11 N3 C12 C13 -85.1(7) . . . . ?
Co1 N3 C12 C13 34.2(7) . . . . ?
N4 C13 C12 N3 -26.4(9) . . . . ?
C14 C13 C12 N3 157.7(7) . . . . ?
N9 C40 C39 C38 -0.5(11) . . . . ?
N5 C19 C18 N3 27.7(8) . . . . ?
C20 C19 C18 N3 -155.5(7) . . . . ?
C12 N3 C18 C19 -157.0(6) . . . . ?
C11 N3 C18 C19 77.3(7) . . . . ?
Co1 N3 C18 C19 -40.3(6) . . . . ?
N1 C9 C4 C3 -0.1(10) . . . . ?
C8 C9 C4 C3 179.3(6) . . . . ?
N1 C9 C4 C5 -178.4(6) . . . . ?
C8 C9 C4 C5 1.1(10) . . . . ?
C2 C3 C4 C9 3.5(11) . . . . ?
C2 C3 C4 C5 -178.5(7) . . . . ?
C6 C5 C4 C9 -0.3(10) . . . . ?
C6 C5 C4 C3 -178.4(7) . . . . ?
N9 C36 C37 C38 -1.0(10) . . . . ?
C35 C36 C37 C38 176.1(7) . . . . ?
C40 C39 C38 C37 -0.4(12) . . . . ?
C36 C37 C38 C39 1.2(11) . . . . ?
N5 C19 C20 C21 -0.3(13) . . . . ?
C18 C19 C20 C21 -176.9(9) . . . . ?
C31 C30 C29 C28 -0.7(12) . . . . ?
C32 C27 C26 C25 -1.0(12) . . . . ?
C28 C27 C26 C25 -178.3(8) . . . . ?
C24 C25 C26 C27 0.1(12) . . . . ?
C35 N8 C34 C33 122.7(6) . . . . ?
C41 N8 C34 C33 -111.1(7) . . . . ?
Co2 N8 C34 C33 7.7(7) . . . . ?
O3 C33 C34 N8 179.0(6) . . . . ?
N7 C33 C34 N8 -3.2(8) . . . . ?
C19 C20 C21 C22 -4.4(16) . . . . ?
C30 C29 C28 C27 1.6(13) . . . . ?
C26 C27 C28 C29 177.7(8) . . . . ?
C32 C27 C28 C29 0.3(11) . . . . ?
O1 C10 C11 N3 172.3(6) . . . . ?
N2 C10 C11 N3 -7.0(9) . . . . ?
C12 N3 C11 C10 119.3(7) . . . . ?
C18 N3 C11 C10 -115.1(7) . . . . ?
Co1 N3 C11 C10 0.5(7) . . . . ?
C20 C21 C22 C23 5.8(16) . . . . ?
N5 C23 C22 C21 -2.5(14) . . . . ?
N10 C42 C41 N8 23.7(8) . . . . ?
C43 C42 C41 N8 -159.9(6) . . . . ?
C35 N8 C41 C42 -145.7(6) . . . . ?
C34 N8 C41 C42 90.2(6) . . . . ?
Co2 N8 C41 C42 -29.6(6) . . . . ?
C4 C5 C6 C7 -0.7(12) . . . . ?
C8 C7 C6 C5 1.0(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.58
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1984393'
loop_
_audit_author_name
_audit_author_address
'Achintesh n Biswas'
;National Institute of Technology Sikkim
India
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H20 Cl2 Co N5 O [+ 3(CH3OH)]'
_chemical_formula_sum            'C26 H32 Cl2 Co N5 O4'
_chemical_formula_weight         608.40

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7167(6)
_cell_length_b                   13.2069(8)
_cell_length_c                   13.7214(12)
_cell_angle_alpha                112.930(7)
_cell_angle_beta                 92.528(7)
_cell_angle_gamma                108.905(6)
_cell_volume                     1349.76(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2939
_cell_measurement_theta_min      3.7210
_cell_measurement_theta_max      28.1240

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7284
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4725
_reflns_number_gt                3277
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,SQUEEZE
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 353 55 ' '
_platon_squeeze_details          
;
 The unit cell contains 3 methanol molecules which have been treated as a 
 diffuse contribution to the overall scattering without specific atom
 positions by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4725
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2417
_refine_ls_wR_factor_gt          0.2221
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.85395(7) 0.77283(5) 0.68836(5) 0.0408(3) Uani 1 1 d . . .
N2 N 1.0012(5) 0.8640(3) 0.8236(3) 0.0415(9) Uani 1 1 d . . .
N1 N 0.7999(5) 0.6481(4) 0.7361(3) 0.0456(10) Uani 1 1 d . . .
N4 N 1.0367(5) 0.7405(4) 0.6205(3) 0.0466(10) Uani 1 1 d . . .
O1 O 1.1911(5) 1.0507(3) 0.9339(3) 0.0596(10) Uani 1 1 d . . .
N5 N 0.6873(5) 0.8339(4) 0.7494(3) 0.0543(12) Uani 1 1 d . . .
N3 N 0.9315(6) 0.9150(3) 0.6638(3) 0.0477(10) Uani 1 1 d . . .
C11 C 1.0532(7) 1.0158(4) 0.7641(4) 0.0526(13) Uani 1 1 d . . .
H11A H 1.1560 1.0491 0.7434 0.063 Uiso 1 1 calc R . .
H11B H 1.0088 1.0776 0.7938 0.063 Uiso 1 1 calc R . .
C13 C 1.1041(7) 0.8131(4) 0.5727(4) 0.0489(12) Uani 1 1 d . . .
C8 C 1.0075(6) 0.8019(4) 0.8847(4) 0.0472(12) Uani 1 1 d . . .
C14 C 1.2403(7) 0.8085(6) 0.5271(4) 0.0626(15) Uani 1 1 d . . .
H14 H 1.2873 0.8602 0.4967 0.075 Uiso 1 1 calc R . .
C10 C 1.0893(6) 0.9781(4) 0.8503(4) 0.0494(13) Uani 1 1 d . . .
C3 C 0.7596(10) 0.4905(6) 0.8314(5) 0.077(2) Uani 1 1 d . . .
H3 H 0.7460 0.4365 0.8612 0.093 Uiso 1 1 calc R . .
C12 C 1.0119(7) 0.8889(5) 0.5688(4) 0.0566(14) Uani 1 1 d . . .
H12A H 1.0873 0.9620 0.5699 0.068 Uiso 1 1 calc R . .
H12B H 0.9291 0.8481 0.5029 0.068 Uiso 1 1 calc R . .
C2 C 0.6629(9) 0.4578(5) 0.7358(6) 0.0769(19) Uani 1 1 d . . .
H2 H 0.5815 0.3824 0.7016 0.092 Uiso 1 1 calc R . .
C17 C 1.1014(7) 0.6624(5) 0.6209(4) 0.0543(14) Uani 1 1 d . . .
H17 H 1.0539 0.6124 0.6529 0.065 Uiso 1 1 calc R . .
C7 C 1.1120(7) 0.8429(5) 0.9821(4) 0.0562(14) Uani 1 1 d . . .
H7 H 1.1890 0.9201 1.0143 0.067 Uiso 1 1 calc R . .
C1 C 0.6851(8) 0.5374(5) 0.6877(5) 0.0644(16) Uani 1 1 d . . .
H1 H 0.6192 0.5129 0.6215 0.077 Uiso 1 1 calc R . .
C16 C 1.2386(8) 0.6532(5) 0.5745(5) 0.0646(17) Uani 1 1 d . . .
H16 H 1.2833 0.5986 0.5758 0.078 Uiso 1 1 calc R . .
C6 C 1.0997(9) 0.7648(6) 1.0323(5) 0.0744(19) Uani 1 1 d . . .
H6 H 1.1697 0.7919 1.0976 0.089 Uiso 1 1 calc R . .
C4 C 0.8803(8) 0.6055(5) 0.8858(5) 0.0625(16) Uani 1 1 d . . .
C9 C 0.8963(7) 0.6825(5) 0.8352(4) 0.0513(13) Uani 1 1 d . . .
C18 C 0.7813(8) 0.9410(5) 0.6445(6) 0.0700(19) Uani 1 1 d . . .
H18A H 0.8129 1.0231 0.6565 0.084 Uiso 1 1 calc R . .
H18B H 0.7220 0.8911 0.5706 0.084 Uiso 1 1 calc R . .
C15 C 1.3058(8) 0.7281(6) 0.5266(5) 0.0686(17) Uani 1 1 d . . .
H15 H 1.3962 0.7233 0.4941 0.082 Uiso 1 1 calc R . .
C23 C 0.5953(7) 0.8029(6) 0.8148(5) 0.0673(17) Uani 1 1 d . . .
H23 H 0.6050 0.7433 0.8316 0.081 Uiso 1 1 calc R . .
C5 C 0.9867(10) 0.6506(6) 0.9862(5) 0.076(2) Uani 1 1 d . . .
H5 H 0.9801 0.6022 1.0214 0.092 Uiso 1 1 calc R . .
C19 C 0.6742(7) 0.9171(5) 0.7210(5) 0.0608(16) Uani 1 1 d . . .
C22 C 0.4850(9) 0.8553(8) 0.8593(7) 0.092(3) Uani 1 1 d . . .
H22 H 0.4245 0.8336 0.9069 0.111 Uiso 1 1 calc R . .
C21 C 0.4692(9) 0.9384(9) 0.8311(6) 0.097(3) Uani 1 1 d . . .
H21 H 0.3955 0.9746 0.8591 0.116 Uiso 1 1 calc R . .
C20 C 0.5610(9) 0.9714(6) 0.7606(6) 0.081(2) Uani 1 1 d . . .
H20 H 0.5480 1.0279 0.7401 0.097 Uiso 1 1 calc R . .
Cl1 Cl 0.68129(17) 0.65786(11) 0.52559(11) 0.0554(4) Uani 1 1 d . . .
Cl2 Cl 0.3913(3) 0.14876(17) 0.64026(18) 0.1123(9) 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 N2 1.895(4) . ?
Co1 N1 1.931(4) . ?
Co1 N3 1.947(4) . ?
Co1 N5 1.950(4) . ?
Co1 N4 1.962(4) . ?
Co1 Cl1 2.2668(13) . ?
N2 C10 1.339(7) . ?
N2 C8 1.393(6) . ?
N1 C1 1.348(7) . ?
N1 C9 1.390(6) . ?
N4 C17 1.328(6) . ?
N4 C13 1.361(7) . ?
O1 C10 1.235(6) . ?
N5 C23 1.324(8) . ?
N5 C19 1.335(7) . ?
N3 C12 1.482(7) . ?
N3 C18 1.495(7) . ?
N3 C11 1.523(6) . ?
C11 C10 1.507(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.373(8) . ?
C13 C12 1.486(7) . ?
C8 C7 1.384(7) . ?
C8 C9 1.415(7) . ?
C14 C15 1.357(8) . ?
C14 H14 0.9300 . ?
C3 C2 1.358(9) . ?
C3 C4 1.408(9) . ?
C3 H3 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 C1 1.413(9) . ?
C2 H2 0.9300 . ?
C17 C16 1.396(9) . ?
C17 H17 0.9300 . ?
C7 C6 1.427(8) . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C16 C15 1.385(9) . ?
C16 H16 0.9300 . ?
C6 C5 1.373(10) . ?
C6 H6 0.9300 . ?
C4 C5 1.415(9) . ?
C4 C9 1.416(8) . ?
C18 C19 1.493(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C15 H15 0.9300 . ?
C23 C22 1.390(9) . ?
C23 H23 0.9300 . ?
C5 H5 0.9300 . ?
C19 C20 1.408(9) . ?
C22 C21 1.341(12) . ?
C22 H22 0.9300 . ?
C21 C20 1.392(12) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 84.00(16) . . ?
N2 Co1 N3 86.56(17) . . ?
N1 Co1 N3 170.54(16) . . ?
N2 Co1 N5 90.21(17) . . ?
N1 Co1 N5 95.5(2) . . ?
N3 Co1 N5 83.9(2) . . ?
N2 Co1 N4 89.59(17) . . ?
N1 Co1 N4 96.48(18) . . ?
N3 Co1 N4 84.11(19) . . ?
N5 Co1 N4 168.0(2) . . ?
N2 Co1 Cl1 177.73(12) . . ?
N1 Co1 Cl1 94.41(12) . . ?
N3 Co1 Cl1 95.04(12) . . ?
N5 Co1 Cl1 91.56(12) . . ?
N4 Co1 Cl1 88.99(11) . . ?
C10 N2 C8 126.7(4) . . ?
C10 N2 Co1 118.4(3) . . ?
C8 N2 Co1 114.8(3) . . ?
C1 N1 C9 118.2(5) . . ?
C1 N1 Co1 129.4(4) . . ?
C9 N1 Co1 112.4(3) . . ?
C17 N4 C13 119.5(5) . . ?
C17 N4 Co1 127.7(4) . . ?
C13 N4 Co1 112.8(3) . . ?
C23 N5 C19 120.3(5) . . ?
C23 N5 Co1 126.7(4) . . ?
C19 N5 Co1 113.0(4) . . ?
C12 N3 C18 112.4(4) . . ?
C12 N3 C11 111.1(4) . . ?
C18 N3 C11 110.7(4) . . ?
C12 N3 Co1 107.6(3) . . ?
C18 N3 Co1 105.9(4) . . ?
C11 N3 Co1 108.8(3) . . ?
C10 C11 N3 113.5(4) . . ?
C10 C11 H11A 108.9 . . ?
N3 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
N3 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N4 C13 C14 120.9(5) . . ?
N4 C13 C12 114.4(5) . . ?
C14 C13 C12 124.6(5) . . ?
C7 C8 N2 127.4(5) . . ?
C7 C8 C9 119.4(5) . . ?
N2 C8 C9 113.1(4) . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
O1 C10 N2 127.7(5) . . ?
O1 C10 C11 119.8(5) . . ?
N2 C10 C11 112.6(4) . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
N3 C12 C13 108.6(4) . . ?
N3 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N3 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
N4 C17 C16 121.8(6) . . ?
N4 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N1 C1 C2 121.2(6) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C15 C16 C17 117.9(6) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C3 C4 C5 125.8(6) . . ?
C3 C4 C9 116.9(5) . . ?
C5 C4 C9 117.3(6) . . ?
N1 C9 C8 115.4(4) . . ?
N1 C9 C4 122.6(5) . . ?
C8 C9 C4 121.9(5) . . ?
C19 C18 N3 107.8(5) . . ?
C19 C18 H18A 110.1 . . ?
N3 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
N3 C18 H18B 110.1 . . ?
H18A C18 H18B 108.5 . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N5 C23 C22 123.1(7) . . ?
N5 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N5 C19 C20 119.6(7) . . ?
N5 C19 C18 114.8(5) . . ?
C20 C19 C18 125.6(6) . . ?
C21 C22 C23 117.4(9) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C22 C21 C20 121.1(7) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C20 C19 118.4(7) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?

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
N1 Co1 N2 C10 -177.7(4) . . . . ?
N3 Co1 N2 C10 1.6(4) . . . . ?
N5 Co1 N2 C10 -82.3(4) . . . . ?
N4 Co1 N2 C10 85.7(4) . . . . ?
Cl1 Co1 N2 C10 137(3) . . . . ?
N1 Co1 N2 C8 3.4(4) . . . . ?
N3 Co1 N2 C8 -177.3(4) . . . . ?
N5 Co1 N2 C8 98.9(4) . . . . ?
N4 Co1 N2 C8 -93.1(4) . . . . ?
Cl1 Co1 N2 C8 -42(4) . . . . ?
N2 Co1 N1 C1 175.9(5) . . . . ?
N3 Co1 N1 C1 171.8(10) . . . . ?
N5 Co1 N1 C1 86.3(5) . . . . ?
N4 Co1 N1 C1 -95.2(5) . . . . ?
Cl1 Co1 N1 C1 -5.7(5) . . . . ?
N2 Co1 N1 C9 -3.6(4) . . . . ?
N3 Co1 N1 C9 -7.8(12) . . . . ?
N5 Co1 N1 C9 -93.3(4) . . . . ?
N4 Co1 N1 C9 85.3(4) . . . . ?
Cl1 Co1 N1 C9 174.8(3) . . . . ?
N2 Co1 N4 C17 78.8(4) . . . . ?
N1 Co1 N4 C17 -5.1(4) . . . . ?
N3 Co1 N4 C17 165.4(4) . . . . ?
N5 Co1 N4 C17 167.9(6) . . . . ?
Cl1 Co1 N4 C17 -99.4(4) . . . . ?
N2 Co1 N4 C13 -98.2(3) . . . . ?
N1 Co1 N4 C13 177.9(3) . . . . ?
N3 Co1 N4 C13 -11.6(3) . . . . ?
N5 Co1 N4 C13 -9.2(9) . . . . ?
Cl1 Co1 N4 C13 83.5(3) . . . . ?
N2 Co1 N5 C23 -75.0(5) . . . . ?
N1 Co1 N5 C23 9.0(5) . . . . ?
N3 Co1 N5 C23 -161.5(5) . . . . ?
N4 Co1 N5 C23 -164.0(6) . . . . ?
Cl1 Co1 N5 C23 103.6(5) . . . . ?
N2 Co1 N5 C19 103.3(4) . . . . ?
N1 Co1 N5 C19 -172.7(3) . . . . ?
N3 Co1 N5 C19 16.8(4) . . . . ?
N4 Co1 N5 C19 14.3(9) . . . . ?
Cl1 Co1 N5 C19 -78.1(3) . . . . ?
N2 Co1 N3 C12 117.6(3) . . . . ?
N1 Co1 N3 C12 121.7(10) . . . . ?
N5 Co1 N3 C12 -151.8(3) . . . . ?
N4 Co1 N3 C12 27.7(3) . . . . ?
Cl1 Co1 N3 C12 -60.8(3) . . . . ?
N2 Co1 N3 C18 -122.0(4) . . . . ?
N1 Co1 N3 C18 -117.8(10) . . . . ?
N5 Co1 N3 C18 -31.4(4) . . . . ?
N4 Co1 N3 C18 148.1(4) . . . . ?
Cl1 Co1 N3 C18 59.6(4) . . . . ?
N2 Co1 N3 C11 -2.9(3) . . . . ?
N1 Co1 N3 C11 1.2(12) . . . . ?
N5 Co1 N3 C11 87.7(4) . . . . ?
N4 Co1 N3 C11 -92.8(3) . . . . ?
Cl1 Co1 N3 C11 178.7(3) . . . . ?
C12 N3 C11 C10 -114.5(5) . . . . ?
C18 N3 C11 C10 119.8(5) . . . . ?
Co1 N3 C11 C10 3.8(6) . . . . ?
C17 N4 C13 C14 -1.5(7) . . . . ?
Co1 N4 C13 C14 175.8(4) . . . . ?
C17 N4 C13 C12 174.7(4) . . . . ?
Co1 N4 C13 C12 -7.9(5) . . . . ?
C10 N2 C8 C7 -4.0(9) . . . . ?
Co1 N2 C8 C7 174.7(5) . . . . ?
C10 N2 C8 C9 178.8(5) . . . . ?
Co1 N2 C8 C9 -2.5(6) . . . . ?
N4 C13 C14 C15 2.0(8) . . . . ?
C12 C13 C14 C15 -173.8(5) . . . . ?
C8 N2 C10 O1 -0.9(9) . . . . ?
Co1 N2 C10 O1 -179.6(4) . . . . ?
C8 N2 C10 C11 179.0(5) . . . . ?
Co1 N2 C10 C11 0.3(6) . . . . ?
N3 C11 C10 O1 177.2(5) . . . . ?
N3 C11 C10 N2 -2.8(7) . . . . ?
C18 N3 C12 C13 -154.1(4) . . . . ?
C11 N3 C12 C13 81.1(5) . . . . ?
Co1 N3 C12 C13 -37.9(5) . . . . ?
N4 C13 C12 N3 30.5(6) . . . . ?
C14 C13 C12 N3 -153.4(5) . . . . ?
C4 C3 C2 C1 1.9(11) . . . . ?
C13 N4 C17 C16 0.8(7) . . . . ?
Co1 N4 C17 C16 -176.1(4) . . . . ?
N2 C8 C7 C6 -179.7(5) . . . . ?
C9 C8 C7 C6 -2.7(8) . . . . ?
C9 N1 C1 C2 -0.2(9) . . . . ?
Co1 N1 C1 C2 -179.8(5) . . . . ?
C3 C2 C1 N1 -1.3(11) . . . . ?
N4 C17 C16 C15 -0.5(8) . . . . ?
C8 C7 C6 C5 -0.1(10) . . . . ?
C2 C3 C4 C5 179.1(7) . . . . ?
C2 C3 C4 C9 -1.0(10) . . . . ?
C1 N1 C9 C8 -176.4(5) . . . . ?
Co1 N1 C9 C8 3.2(6) . . . . ?
C1 N1 C9 C4 1.1(8) . . . . ?
Co1 N1 C9 C4 -179.2(5) . . . . ?
C7 C8 C9 N1 -178.0(5) . . . . ?
N2 C8 C9 N1 -0.6(7) . . . . ?
C7 C8 C9 C4 4.4(8) . . . . ?
N2 C8 C9 C4 -178.1(5) . . . . ?
C3 C4 C9 N1 -0.5(9) . . . . ?
C5 C4 C9 N1 179.4(6) . . . . ?
C3 C4 C9 C8 176.8(6) . . . . ?
C5 C4 C9 C8 -3.3(9) . . . . ?
C12 N3 C18 C19 157.1(5) . . . . ?
C11 N3 C18 C19 -77.9(6) . . . . ?
Co1 N3 C18 C19 39.9(5) . . . . ?
C13 C14 C15 C16 -1.8(8) . . . . ?
C17 C16 C15 C14 1.0(8) . . . . ?
C19 N5 C23 C22 -1.7(9) . . . . ?
Co1 N5 C23 C22 176.5(5) . . . . ?
C7 C6 C5 C4 1.2(11) . . . . ?
C3 C4 C5 C6 -179.6(7) . . . . ?
C9 C4 C5 C6 0.5(10) . . . . ?
C23 N5 C19 C20 -0.4(8) . . . . ?
Co1 N5 C19 C20 -178.8(4) . . . . ?
C23 N5 C19 C18 -178.3(5) . . . . ?
Co1 N5 C19 C18 3.3(6) . . . . ?
N3 C18 C19 N5 -29.1(7) . . . . ?
N3 C18 C19 C20 153.1(5) . . . . ?
N5 C23 C22 C21 2.1(10) . . . . ?
C23 C22 C21 C20 -0.6(10) . . . . ?
C22 C21 C20 C19 -1.3(10) . . . . ?
N5 C19 C20 C21 1.8(8) . . . . ?
C18 C19 C20 C21 179.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.124
