# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_a6
_database_code_depnum_ccdc_archive 'CCDC 2011615'
loop_
_audit_author_name
_audit_author_address
'Anna Switlicka'
;University of Silesia
Poland
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H40 Co N10 S2'
_chemical_formula_sum            'C42 H40 Co N10 S2'
_chemical_formula_weight         807.89

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.0763(5)
_cell_length_b                   13.1597(6)
_cell_length_c                   15.3080(7)
_cell_angle_alpha                71.418(4)
_cell_angle_beta                 84.057(4)
_cell_angle_gamma                86.342(4)
_cell_volume                     2102.50(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4582
_cell_measurement_theta_min      3.7500
_cell_measurement_theta_max      25.3590

_exptl_crystal_description       brick
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.201
_exptl_absorpt_coefficient_mu    0.550
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16842
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.501
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             7435
_reflns_number_gt                5400
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0863P)²+1.2777P] 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         7435
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1724
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.58497(4) 0.67980(3) 0.70920(3) 0.04902(19) Uani 1 1 d . . . . .
S98 S 0.88028(14) 0.96046(10) 0.63339(10) 0.0945(4) Uani 1 1 d . . . . .
S99 S 0.29997(13) 0.39270(11) 0.80815(11) 0.1058(5) Uani 1 1 d . . . . .
N1 N 0.6261(3) 0.6518(2) 0.5793(2) 0.0525(7) Uani 1 1 d . . . . .
N2 N 0.7380(3) 0.6139(2) 0.4652(2) 0.0575(8) Uani 1 1 d . . . . .
N3 N 0.7120(3) 0.5502(2) 0.7685(2) 0.0574(8) Uani 1 1 d . . . . .
N4 N 0.8649(3) 0.4606(3) 0.8414(2) 0.0758(10) Uani 1 1 d . . . . .
N5 N 0.5489(3) 0.7025(3) 0.8419(2) 0.0732(10) Uani 1 1 d . . . . .
N6 N 0.5280(4) 0.7582(4) 0.9623(3) 0.0859(12) Uani 1 1 d . . . . .
N7 N 0.4581(3) 0.8066(2) 0.65009(19) 0.0524(7) Uani 1 1 d . . . . .
N8 N 0.3743(3) 0.9673(2) 0.5942(2) 0.0612(8) Uani 1 1 d . . . . .
N98 N 0.7261(3) 0.7897(3) 0.6780(2) 0.0612(8) Uani 1 1 d . . . . .
N99 N 0.4456(3) 0.5676(3) 0.7420(3) 0.0750(10) Uani 1 1 d . . . . .
C1 C 0.5520(4) 0.6320(3) 0.5208(3) 0.0680(11) Uani 1 1 d . . . . .
H1 H 0.4675 0.6348 0.5279 0.082 Uiso 1 1 calc R U . . .
C2 C 0.6200(4) 0.6079(4) 0.4513(3) 0.0738(12) Uani 1 1 d . . . . .
H2 H 0.5914 0.5904 0.4030 0.089 Uiso 1 1 calc R U . . .
C3 C 0.7370(4) 0.6406(3) 0.5430(2) 0.0562(9) Uani 1 1 d . . . . .
H3 H 0.8067 0.6500 0.5683 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8434(4) 0.5852(3) 0.4133(3) 0.0676(11) Uani 1 1 d . . . . .
H4A H 0.9142 0.6162 0.4259 0.081 Uiso 1 1 calc R U . . .
H4B H 0.8334 0.6160 0.3478 0.081 Uiso 1 1 calc R U . . .
C5 C 0.8659(4) 0.4658(3) 0.4355(3) 0.0567(9) Uani 1 1 d . . . . .
C6 C 0.9308(4) 0.4261(3) 0.3715(3) 0.0714(11) Uani 1 1 d . . . . .
H6 H 0.9572 0.4734 0.3142 0.086 Uiso 1 1 calc R U . . .
C7 C 0.9578(4) 0.3177(4) 0.3900(4) 0.0790(13) Uani 1 1 d . . . . .
H7 H 1.0023 0.2929 0.3455 0.095 Uiso 1 1 calc R U . . .
C8 C 0.9196(5) 0.2482(4) 0.4727(4) 0.0853(14) Uani 1 1 d . . . . .
H8 H 0.9383 0.1753 0.4858 0.102 Uiso 1 1 calc R U . . .
C9 C 0.8539(6) 0.2854(4) 0.5364(4) 0.0972(16) Uani 1 1 d . . . . .
H9 H 0.8265 0.2373 0.5931 0.117 Uiso 1 1 calc R U . . .
C10 C 0.8269(5) 0.3934(4) 0.5186(3) 0.0822(13) Uani 1 1 d . . . . .
H10 H 0.7819 0.4173 0.5633 0.099 Uiso 1 1 calc R U . . .
C11 C 0.7134(5) 0.4467(3) 0.7671(3) 0.0800(13) Uani 1 1 d . . . . .
H11 H 0.6578 0.4191 0.7398 0.096 Uiso 1 1 calc R U . . .
C12 C 0.8073(6) 0.3911(4) 0.8111(3) 0.0971(17) Uani 1 1 d . . . . .
H12 H 0.8289 0.3194 0.8193 0.117 Uiso 1 1 calc R U . . .
C13 C 0.8035(4) 0.5544(3) 0.8139(3) 0.0640(10) Uani 1 1 d . . . . .
H13 H 0.8240 0.6158 0.8260 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9731(5) 0.4398(5) 0.8920(3) 0.114(2) Uani 1 1 d . . . . .
H14A H 0.9992 0.5069 0.8964 0.137 Uiso 1 1 calc R U . . .
H14B H 1.0379 0.4116 0.8578 0.137 Uiso 1 1 calc R U . . .
C15 C 0.9515(5) 0.3606(4) 0.9892(3) 0.0883(15) Uani 1 1 d . . . . .
C16 C 1.0420(5) 0.2884(5) 1.0247(4) 0.1054(19) Uani 1 1 d . . . . .
H16 H 1.1140 0.2849 0.9885 0.126 Uiso 1 1 calc R U . . .
C17 C 1.0260(8) 0.2200(5) 1.1155(5) 0.122(2) Uani 1 1 d . . . . .
H17 H 1.0879 0.1713 1.1399 0.147 Uiso 1 1 calc R U . . .
C18 C 0.9210(8) 0.2238(5) 1.1685(4) 0.119(2) Uani 1 1 d . . . . .
H18 H 0.9106 0.1775 1.2288 0.143 Uiso 1 1 calc R U . . .
C19 C 0.8317(6) 0.2950(6) 1.1335(4) 0.120(2) Uani 1 1 d . . . . .
H19 H 0.7595 0.2976 1.1697 0.143 Uiso 1 1 calc R U . . .
C20 C 0.8468(5) 0.3637(5) 1.0445(4) 0.108(2) Uani 1 1 d . . . . .
H20 H 0.7849 0.4131 1.0215 0.130 Uiso 1 1 calc R U . . .
C21 C 0.4911(5) 0.6288(6) 0.9182(3) 0.1073(19) Uani 1 1 d . . . . .
H21 H 0.4607 0.5647 0.9176 0.129 Uiso 1 1 calc R U . . .
C22 C 0.4846(6) 0.6616(7) 0.9924(4) 0.121(2) Uani 1 1 d . . . . .
H22 H 0.4556 0.6240 1.0525 0.145 Uiso 1 1 calc R U . . .
C23 C 0.5739(5) 0.7817(5) 0.8690(3) 0.0940(16) Uani 1 1 d . . . . .
H23 H 0.6147 0.8428 0.8335 0.113 Uiso 1 1 calc R U . . .
C24 C 0.5426(6) 0.8292(6) 1.0126(5) 0.124(2) Uani 1 1 d . . . . .
H24A H 0.5832 0.8927 0.9726 0.148 Uiso 1 1 calc R U . . .
H24B H 0.5924 0.7946 1.0632 0.148 Uiso 1 1 calc R U . . .
C25 C 0.4134(7) 0.8623(6) 1.0523(5) 0.121(2) Uani 1 1 d . . . . .
C26 C 0.3983(8) 0.8631(8) 1.1434(5) 0.161(3) Uani 1 1 d . . . . .
H26 H 0.4592 0.8327 1.1823 0.194 Uiso 1 1 calc R U . . .
C27 C 0.2997(12) 0.9059(9) 1.1765(8) 0.180(5) Uani 1 1 d . . . . .
H27 H 0.2937 0.9099 1.2364 0.216 Uiso 1 1 calc R U . . .
C28 C 0.2057(13) 0.9445(7) 1.1204(13) 0.214(9) Uani 1 1 d . . . . .
H28 H 0.1377 0.9784 1.1411 0.256 Uiso 1 1 calc R U . . .
C29 C 0.2131(9) 0.9329(7) 1.0379(9) 0.181(5) Uani 1 1 d . . . . .
H29 H 0.1476 0.9560 1.0022 0.217 Uiso 1 1 calc R U . . .
C30 C 0.3152(8) 0.8875(7) 1.0018(7) 0.164(3) Uani 1 1 d . . . . .
H30 H 0.3164 0.8748 0.9453 0.197 Uiso 1 1 calc R U . . .
C31 C 0.3481(4) 0.7980(3) 0.6220(3) 0.0702(11) Uani 1 1 d . . . . .
H31 H 0.3137 0.7339 0.6260 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2963(4) 0.8959(4) 0.5877(3) 0.0784(13) Uani 1 1 d . . . . .
H32 H 0.2210 0.9115 0.5639 0.094 Uiso 1 1 calc R U . . .
C33 C 0.4703(3) 0.9101(3) 0.6324(2) 0.0563(9) Uani 1 1 d . . . . .
H33 H 0.5377 0.9399 0.6450 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3514(4) 1.0825(3) 0.5744(3) 0.0738(12) Uani 1 1 d . . . . .
H34A H 0.3138 1.1112 0.5167 0.089 Uiso 1 1 calc R U . . .
H34B H 0.4279 1.1175 0.5674 0.089 Uiso 1 1 calc R U . . .
C35 C 0.2702(4) 1.1057(3) 0.6504(3) 0.0651(10) Uani 1 1 d . . . . .
C36 C 0.1481(5) 1.1190(4) 0.6460(4) 0.0922(15) Uani 1 1 d . . . . .
H36 H 0.1152 1.1170 0.5931 0.111 Uiso 1 1 calc R U . . .
C37 C 0.0723(6) 1.1353(5) 0.7169(5) 0.1160(19) Uani 1 1 d . . . . .
H37 H -0.0112 1.1410 0.7129 0.139 Uiso 1 1 calc R U . . .
C38 C 0.1176(7) 1.1429(5) 0.7918(5) 0.1078(19) Uani 1 1 d . . . . .
H38 H 0.0655 1.1552 0.8393 0.129 Uiso 1 1 calc R U . . .
C39 C 0.2383(8) 1.1329(6) 0.7992(5) 0.123(2) Uani 1 1 d . . . . .
H39 H 0.2698 1.1382 0.8515 0.147 Uiso 1 1 calc R U . . .
C40 C 0.3158(6) 1.1143(5) 0.7268(4) 0.1054(18) Uani 1 1 d . . . . .
H40 H 0.3992 1.1079 0.7311 0.126 Uiso 1 1 calc R U . . .
C98 C 0.7894(3) 0.8606(3) 0.6597(2) 0.0490(8) Uani 1 1 d . . . . .
C99 C 0.3845(3) 0.4966(3) 0.7702(2) 0.0535(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 N98 2.111(3) . ?
Co1 N99 2.115(4) . ?
Co1 N1 2.134(3) . ?
Co1 N7 2.140(3) . ?
Co1 N5 2.140(3) . ?
Co1 N3 2.164(3) . ?
S98 C98 1.628(4) . ?
S99 C99 1.622(4) . ?
N1 C3 1.314(5) . ?
N1 C1 1.368(5) . ?
N2 C3 1.345(5) . ?
N2 C2 1.358(5) . ?
N2 C4 1.442(5) . ?
N3 C13 1.301(5) . ?
N3 C11 1.368(5) . ?
N4 C13 1.335(5) . ?
N4 C12 1.365(7) . ?
N4 C14 1.458(6) . ?
N5 C23 1.293(6) . ?
N5 C21 1.384(6) . ?
N6 C22 1.312(8) . ?
N6 C23 1.407(6) . ?
N6 C24 1.413(7) . ?
N7 C33 1.313(4) . ?
N7 C31 1.356(5) . ?
N8 C33 1.336(5) . ?
N8 C32 1.349(5) . ?
N8 C34 1.459(5) . ?
N98 C98 1.147(5) . ?
N99 C99 1.131(5) . ?
C1 C2 1.350(6) . ?
C4 C5 1.508(5) . ?
C5 C10 1.370(6) . ?
C5 C6 1.371(6) . ?
C6 C7 1.382(6) . ?
C7 C8 1.349(7) . ?
C8 C9 1.354(7) . ?
C9 C10 1.378(7) . ?
C11 C12 1.344(7) . ?
C14 C15 1.525(6) . ?
C15 C16 1.366(6) . ?
C15 C20 1.370(7) . ?
C16 C17 1.395(8) . ?
C17 C18 1.356(9) . ?
C18 C19 1.347(9) . ?
C19 C20 1.374(7) . ?
C21 C22 1.332(8) . ?
C24 C25 1.586(9) . ?
C25 C30 1.363(10) . ?
C25 C26 1.391(9) . ?
C26 C27 1.325(12) . ?
C27 C28 1.386(17) . ?
C28 C29 1.313(17) . ?
C29 C30 1.392(12) . ?
C31 C32 1.341(6) . ?
C34 C35 1.493(6) . ?
C35 C40 1.359(7) . ?
C35 C36 1.358(7) . ?
C36 C37 1.366(8) . ?
C37 C38 1.332(9) . ?
C38 C39 1.348(9) . ?
C39 C40 1.405(9) . ?

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
N98 Co1 N99 178.95(13) . . ?
N98 Co1 N1 90.88(12) . . ?
N99 Co1 N1 89.35(13) . . ?
N98 Co1 N7 90.79(12) . . ?
N99 Co1 N7 90.23(13) . . ?
N1 Co1 N7 90.98(11) . . ?
N98 Co1 N5 89.13(14) . . ?
N99 Co1 N5 90.60(16) . . ?
N1 Co1 N5 177.62(12) . . ?
N7 Co1 N5 91.39(12) . . ?
N98 Co1 N3 89.81(12) . . ?
N99 Co1 N3 89.18(13) . . ?
N1 Co1 N3 88.66(11) . . ?
N7 Co1 N3 179.31(12) . . ?
N5 Co1 N3 88.96(12) . . ?
C3 N1 C1 105.0(3) . . ?
C3 N1 Co1 123.9(2) . . ?
C1 N1 Co1 130.9(3) . . ?
C3 N2 C2 106.3(3) . . ?
C3 N2 C4 126.5(3) . . ?
C2 N2 C4 126.9(3) . . ?
C13 N3 C11 105.2(3) . . ?
C13 N3 Co1 127.0(3) . . ?
C11 N3 Co1 127.8(3) . . ?
C13 N4 C12 106.3(4) . . ?
C13 N4 C14 125.7(5) . . ?
C12 N4 C14 128.0(5) . . ?
C23 N5 C21 106.1(4) . . ?
C23 N5 Co1 130.0(4) . . ?
C21 N5 Co1 123.9(4) . . ?
C22 N6 C23 109.8(5) . . ?
C22 N6 C24 128.7(5) . . ?
C23 N6 C24 121.2(6) . . ?
C33 N7 C31 104.9(3) . . ?
C33 N7 Co1 127.5(3) . . ?
C31 N7 Co1 127.7(3) . . ?
C33 N8 C32 106.3(3) . . ?
C33 N8 C34 126.8(4) . . ?
C32 N8 C34 126.5(4) . . ?
C98 N98 Co1 169.9(3) . . ?
C99 N99 Co1 167.9(3) . . ?
C2 C1 N1 109.6(4) . . ?
C1 C2 N2 107.0(4) . . ?
N1 C3 N2 112.1(3) . . ?
N2 C4 C5 113.6(3) . . ?
C10 C5 C6 117.3(4) . . ?
C10 C5 C4 123.1(4) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 C7 121.7(4) . . ?
C8 C7 C6 119.8(5) . . ?
C7 C8 C9 119.5(4) . . ?
C8 C9 C10 121.0(5) . . ?
C5 C10 C9 120.7(5) . . ?
C12 C11 N3 109.6(4) . . ?
C11 C12 N4 106.5(4) . . ?
N3 C13 N4 112.4(4) . . ?
N4 C14 C15 112.6(4) . . ?
C16 C15 C20 118.5(5) . . ?
C16 C15 C14 119.2(5) . . ?
C20 C15 C14 122.1(4) . . ?
C15 C16 C17 119.7(6) . . ?
C18 C17 C16 120.6(6) . . ?
C19 C18 C17 119.7(6) . . ?
C18 C19 C20 120.3(6) . . ?
C15 C20 C19 121.2(5) . . ?
C22 C21 N5 111.2(6) . . ?
N6 C22 C21 105.1(6) . . ?
N5 C23 N6 107.4(5) . . ?
N6 C24 C25 109.5(5) . . ?
C30 C25 C26 118.3(8) . . ?
C30 C25 C24 122.9(6) . . ?
C26 C25 C24 118.9(7) . . ?
C27 C26 C25 121.9(10) . . ?
C26 C27 C28 118.8(11) . . ?
C29 C28 C27 119.7(11) . . ?
C28 C29 C30 122.5(12) . . ?
C25 C30 C29 117.4(9) . . ?
C32 C31 N7 109.9(4) . . ?
C31 C32 N8 107.0(4) . . ?
N7 C33 N8 112.0(3) . . ?
N8 C34 C35 110.9(3) . . ?
C40 C35 C36 117.4(5) . . ?
C40 C35 C34 121.2(5) . . ?
C36 C35 C34 121.4(4) . . ?
C35 C36 C37 122.0(6) . . ?
C38 C37 C36 120.2(6) . . ?
C37 C38 C39 120.5(6) . . ?
C38 C39 C40 119.1(6) . . ?
C35 C40 C39 120.8(6) . . ?
N98 C98 S98 179.4(4) . . ?
N99 C99 S99 177.9(4) . . ?

_refine_diff_density_max         1.133
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.058

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_A23
_database_code_depnum_ccdc_archive 'CCDC 2011617'
loop_
_audit_author_name
_audit_author_address
'Anna Switlicka'
;University of Silesia
Poland
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H20 Co N10'
_chemical_formula_sum            'C20 H20 Co N10'
_chemical_formula_weight         459.39

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   5.3611(2)
_cell_length_b                   8.2176(4)
_cell_length_c                   22.7693(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.946(4)
_cell_angle_gamma                90
_cell_volume                     1002.97(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2739
_cell_measurement_theta_min      4.3480
_cell_measurement_theta_max      28.9480

_exptl_crystal_description       brick
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81104
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4807
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.580
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1780
_reflns_number_gt                1568
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0217P)²+0.6457P] 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         1780
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.5000 0.0000 0.0000 0.02255(13) Uani 1 2 d S . P . .
N1 N 0.4451(3) -0.2251(2) 0.04324(8) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.5376(4) -0.4493(2) 0.09196(8) 0.0289(4) Uani 1 1 d . . . . .
N97 N 0.2336(4) 0.1164(2) 0.05832(8) 0.0316(4) Uani 1 1 d . . . . .
N98 N 1.0203(3) 0.0815(2) 0.05851(7) 0.0225(4) Uani 1 1 d . . . . .
N99 N 0.8078(4) 0.0508(2) 0.06091(8) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.2622(4) -0.3385(3) 0.03359(10) 0.0333(5) Uani 1 1 d . . . . .
H1 H 0.1209 -0.3227 0.0100 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3164(5) -0.4762(3) 0.06314(10) 0.0353(6) Uani 1 1 d . . . . .
H2 H 0.2218 -0.5710 0.0638 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6073(4) -0.2972(3) 0.07886(9) 0.0301(5) Uani 1 1 d . . . . .
H3 H 0.7526 -0.2483 0.0931 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6762(5) -0.5673(3) 0.12844(10) 0.0386(6) Uani 1 1 d . . . . .
H4A H 0.8505 -0.5356 0.1302 0.046 Uiso 1 1 calc R U . . .
H4B H 0.6664 -0.6734 0.1099 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5809(4) -0.5807(3) 0.19015(9) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.3735(5) -0.6733(3) 0.20234(11) 0.0403(6) Uani 1 1 d . . . . .
H6 H 0.2903 -0.7282 0.1721 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2884(5) -0.6850(3) 0.25925(12) 0.0476(7) Uani 1 1 d . . . . .
H7 H 0.1467 -0.7462 0.2670 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4119(6) -0.6070(3) 0.30419(11) 0.0493(7) Uani 1 1 d . . . . .
H8 H 0.3541 -0.6148 0.3424 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6206(6) -0.5175(4) 0.29274(12) 0.0539(8) Uani 1 1 d . . . . .
H9 H 0.7060 -0.4654 0.3232 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7048(5) -0.5045(3) 0.23585(11) 0.0432(6) Uani 1 1 d . . . . .
H10 H 0.8469 -0.4435 0.2284 0.052 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 N1 2.1181(17) . ?
Co1 N1 2.1181(17) 3_655 ?
Co1 N99 2.1783(18) . ?
Co1 N99 2.1783(18) 3_655 ?
Co1 N97 2.1865(19) 3_655 ?
Co1 N97 2.1865(19) . ?
N1 C3 1.320(3) . ?
N1 C1 1.368(3) . ?
N2 C3 1.339(3) . ?
N2 C2 1.364(3) . ?
N2 C4 1.470(3) . ?
N97 N98 1.179(2) 1_455 ?
N98 N99 1.169(2) . ?
N98 N97 1.179(2) 1_655 ?
C1 C2 1.346(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.507(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.376(3) . ?
C5 C6 1.379(3) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9300 . ?
C10 H10 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
N1 Co1 N1 180.0 . 3_655 ?
N1 Co1 N99 88.90(7) . . ?
N1 Co1 N99 91.10(7) 3_655 . ?
N1 Co1 N99 91.10(7) . 3_655 ?
N1 Co1 N99 88.90(7) 3_655 3_655 ?
N99 Co1 N99 180.0 . 3_655 ?
N1 Co1 N97 89.85(7) . 3_655 ?
N1 Co1 N97 90.15(7) 3_655 3_655 ?
N99 Co1 N97 88.56(7) . 3_655 ?
N99 Co1 N97 91.44(7) 3_655 3_655 ?
N1 Co1 N97 90.15(7) . . ?
N1 Co1 N97 89.85(7) 3_655 . ?
N99 Co1 N97 91.44(7) . . ?
N99 Co1 N97 88.56(7) 3_655 . ?
N97 Co1 N97 180.0 3_655 . ?
C3 N1 C1 104.83(18) . . ?
C3 N1 Co1 125.63(15) . . ?
C1 N1 Co1 128.68(14) . . ?
C3 N2 C2 106.72(18) . . ?
C3 N2 C4 126.9(2) . . ?
C2 N2 C4 126.3(2) . . ?
N98 N97 Co1 122.63(15) 1_455 . ?
N99 N98 N97 177.1(2) . 1_655 ?
N98 N99 Co1 137.74(15) . . ?
C2 C1 N1 110.1(2) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
C1 C2 N2 106.4(2) . . ?
C1 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
N1 C3 N2 111.87(19) . . ?
N1 C3 H3 124.1 . . ?
N2 C3 H3 124.1 . . ?
N2 C4 C5 113.50(19) . . ?
N2 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C10 C5 C6 118.7(2) . . ?
C10 C5 C4 120.3(2) . . ?
C6 C5 C4 121.0(2) . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 120.8(3) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?

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
C2 H2 N97 0.93 2.57 3.379(3) 145.3 1_545
C3 H3 N99 0.93 2.58 3.084(3) 114.3 .

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_A27
_database_code_depnum_ccdc_archive 'CCDC 2011616'
loop_
_audit_author_name
_audit_author_address
'Anna Switlicka'
;University of Silesia
Poland
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Co N6 O2'
_chemical_formula_sum            'C22 H20 Co N6 O2'
_chemical_formula_weight         459.37

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

_space_group_crystal_system      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                   11.3074(5)
_cell_length_b                   12.4752(7)
_cell_length_c                   16.1387(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.511(4)
_cell_angle_gamma                90
_cell_volume                     2261.87(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2819
_cell_measurement_theta_min      3.9760
_cell_measurement_theta_max      26.0770

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.788
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10477
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.505
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3993
_reflns_number_gt                3025
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0502P)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         3993
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.82373(3) 0.37110(3) 0.07849(2) 0.04675(15) Uani 1 1 d . . . . .
O98 O 0.6238(3) 0.5162(2) -0.13291(15) 0.1161(9) Uani 1 1 d . . . . .
O99 O 1.0321(2) 0.5826(2) 0.24042(14) 0.1009(8) Uani 1 1 d . . . . .
N1 N 0.70057(16) 0.28245(16) 0.12877(11) 0.0454(5) Uani 1 1 d . . . . .
N2 N 0.52378(16) 0.22441(17) 0.15087(12) 0.0470(5) Uani 1 1 d . . . . .
N3 N 0.93809(16) 0.27259(17) 0.02926(11) 0.0480(5) Uani 1 1 d . . . . .
N4 N 1.03651(16) 0.19752(18) -0.06419(12) 0.0502(5) Uani 1 1 d . . . . .
N98 N 0.7362(2) 0.4423(2) -0.01573(14) 0.0692(7) Uani 1 1 d . . . . .
N99 N 0.9126(2) 0.4587(2) 0.16208(14) 0.0648(6) Uani 1 1 d . . . . .
C1 C 0.7132(2) 0.2006(2) 0.18607(14) 0.0490(6) Uani 1 1 d . . . . .
H1 H 0.7853 0.1741 0.2113 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6046(2) 0.1646(2) 0.20010(14) 0.0506(6) Uani 1 1 d . . . . .
H2 H 0.5881 0.1099 0.2362 0.061 Uiso 1 1 calc R U . . .
C2AA C 0.2944(2) 0.0422(3) 0.17756(14) 0.0585(7) Uani 1 1 d . . . . .
H2AA H 0.2811 0.0710 0.2289 0.070 Uiso 1 1 calc R U . . .
C3 C 0.58429(19) 0.2942(2) 0.10957(14) 0.0474(6) Uani 1 1 d . . . . .
H3 H 0.5494 0.3446 0.0720 0.057 Uiso 1 1 calc R U . . .
C4 C 0.39276(19) 0.2143(2) 0.14350(17) 0.0597(7) Uani 1 1 d . . . . .
H4A H 0.3577 0.2622 0.1002 0.072 Uiso 1 1 calc R U . . .
H4B H 0.3648 0.2359 0.1956 0.072 Uiso 1 1 calc R U . . .
C5 C 0.35268(18) 0.1026(2) 0.12322(13) 0.0421(6) Uani 1 1 d . . . . .
C6 C 0.3700(2) 0.0576(2) 0.04664(13) 0.0497(6) Uani 1 1 d . . . . .
H6 H 0.4088 0.0970 0.0089 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3309(2) -0.0432(3) 0.02627(17) 0.0665(8) Uani 1 1 d . . . . .
H7 H 0.3428 -0.0719 -0.0253 0.080 Uiso 1 1 calc R U . . .
C8 C 0.2742(2) -0.1025(3) 0.0813(2) 0.0772(9) Uani 1 1 d . . . . .
H8 H 0.2482 -0.1716 0.0673 0.093 Uiso 1 1 calc R U . . .
C9 C 0.2559(2) -0.0594(3) 0.1571(2) 0.0762(9) Uani 1 1 d . . . . .
H9 H 0.2173 -0.0993 0.1946 0.091 Uiso 1 1 calc R U . . .
C10 C 0.9994(2) 0.1864(3) 0.06394(16) 0.0616(7) Uani 1 1 d . . . . .
H10 H 0.9989 0.1635 0.1187 0.074 Uiso 1 1 calc R U . . .
C11 C 1.0604(2) 0.1396(2) 0.00729(18) 0.0626(8) Uani 1 1 d . . . . .
H11 H 1.1092 0.0796 0.0152 0.075 Uiso 1 1 calc R U . . .
C12 C 0.9637(2) 0.2767(2) -0.04879(14) 0.0491(6) Uani 1 1 d . . . . .
H12 H 0.9346 0.3281 -0.0876 0.059 Uiso 1 1 calc R U . . .
C13 C 1.0860(2) 0.1784(3) -0.14366(15) 0.0641(8) Uani 1 1 d . . . . .
H13A H 1.0439 0.2224 -0.1869 0.077 Uiso 1 1 calc R U . . .
H13B H 1.0738 0.1039 -0.1597 0.077 Uiso 1 1 calc R U . . .
C14 C 1.2176(2) 0.2039(2) -0.13711(13) 0.0470(6) Uani 1 1 d . . . . .
C15 C 1.2952(2) 0.1328(2) -0.16765(15) 0.0551(7) Uani 1 1 d . . . . .
H15 H 1.2670 0.0688 -0.1920 0.066 Uiso 1 1 calc R U . . .
C16 C 1.4159(2) 0.1570(3) -0.16194(16) 0.0616(8) Uani 1 1 d . . . . .
H16 H 1.4683 0.1088 -0.1824 0.074 Uiso 1 1 calc R U . . .
C17 C 1.4579(2) 0.2506(3) -0.12667(15) 0.0616(8) Uani 1 1 d . . . . .
H17 H 1.5389 0.2659 -0.1227 0.074 Uiso 1 1 calc R U . . .
C18 C 1.3811(2) 0.3221(2) -0.09710(15) 0.0592(7) Uani 1 1 d . . . . .
H18 H 1.4095 0.3866 -0.0738 0.071 Uiso 1 1 calc R U . . .
C19 C 1.2615(2) 0.2983(2) -0.10205(15) 0.0543(7) Uani 1 1 d . . . . .
H19 H 1.2097 0.3468 -0.0814 0.065 Uiso 1 1 calc R U . . .
C98 C 0.6826(3) 0.4780(2) -0.07314(18) 0.0621(7) Uani 1 1 d . . . . .
C99 C 0.9713(2) 0.5193(2) 0.20025(15) 0.0549(7) 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 N99 1.928(2) . ?
Co1 N98 1.934(2) . ?
Co1 N3 2.0116(19) . ?
Co1 N1 2.0192(19) . ?
O98 C98 1.206(4) . ?
O99 C99 1.190(3) . ?
N1 C3 1.324(3) . ?
N1 C1 1.374(3) . ?
N2 C3 1.332(3) . ?
N2 C2 1.363(3) . ?
N2 C4 1.478(3) . ?
N3 C12 1.325(3) . ?
N3 C10 1.365(3) . ?
N4 C12 1.327(3) . ?
N4 C11 1.362(3) . ?
N4 C13 1.476(3) . ?
N98 C98 1.139(3) . ?
N99 C99 1.140(3) . ?
C1 C2 1.351(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2AA C9 1.368(4) . ?
C2AA C5 1.379(3) . ?
C2AA H2AA 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.490(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.391(3) . ?
C6 C7 1.361(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.340(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.513(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.375(4) . ?
C14 C15 1.378(3) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C19 H19 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
N99 Co1 N98 118.03(11) . . ?
N99 Co1 N3 108.37(9) . . ?
N98 Co1 N3 105.34(9) . . ?
N99 Co1 N1 110.96(8) . . ?
N98 Co1 N1 104.64(9) . . ?
N3 Co1 N1 109.13(8) . . ?
C3 N1 C1 105.30(19) . . ?
C3 N1 Co1 123.86(17) . . ?
C1 N1 Co1 130.84(15) . . ?
C3 N2 C2 107.52(19) . . ?
C3 N2 C4 125.6(2) . . ?
C2 N2 C4 126.8(2) . . ?
C12 N3 C10 105.3(2) . . ?
C12 N3 Co1 124.85(17) . . ?
C10 N3 Co1 129.70(16) . . ?
C12 N4 C11 107.7(2) . . ?
C12 N4 C13 126.0(2) . . ?
C11 N4 C13 126.3(2) . . ?
C98 N98 Co1 175.7(3) . . ?
C99 N99 Co1 168.4(2) . . ?
C2 C1 N1 109.4(2) . . ?
C2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C1 C2 N2 106.4(2) . . ?
C1 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
C9 C2AA C5 121.0(2) . . ?
C9 C2AA H2AA 119.5 . . ?
C5 C2AA H2AA 119.5 . . ?
N1 C3 N2 111.3(2) . . ?
N1 C3 H3 124.3 . . ?
N2 C3 H3 124.3 . . ?
N2 C4 C5 112.0(2) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C2AA C5 C6 118.0(2) . . ?
C2AA C5 C4 121.8(2) . . ?
C6 C5 C4 120.2(2) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C2AA C9 C8 120.1(3) . . ?
C2AA C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 N3 109.9(2) . . ?
C11 C10 H10 125.1 . . ?
N3 C10 H10 125.1 . . ?
C10 C11 N4 106.2(2) . . ?
C10 C11 H11 126.9 . . ?
N4 C11 H11 126.9 . . ?
N3 C12 N4 110.9(2) . . ?
N3 C12 H12 124.6 . . ?
N4 C12 H12 124.6 . . ?
N4 C13 C14 111.83(19) . . ?
N4 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N4 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C19 C14 C15 119.0(2) . . ?
C19 C14 C13 121.0(2) . . ?
C15 C14 C13 120.0(2) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 121.0(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N98 C98 O98 178.5(3) . . ?
N99 C99 O99 179.6(3) . . ?

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
C1 H1 O99 0.93 2.41 3.331(3) 170.6 2_745
C10 H10 O99 0.93 2.55 3.468(3) 170.6 2_745

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.068



