# 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_A20b
_database_code_depnum_ccdc_archive 'CCDC 1973544'
loop_
_audit_author_name
_audit_author_address
'Anna Switlicka'
;University of Silesia
Poland
;
_audit_update_record             
;
2019-12-22 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H11 Co N11 O'
_chemical_formula_weight         420.28

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'
Co Co 0.3494 0.9721 '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'

_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                   7.4447(4)
_cell_length_b                   8.4287(5)
_cell_length_c                   14.6915(7)
_cell_angle_alpha                105.661(5)
_cell_angle_beta                 98.157(5)
_cell_angle_gamma                98.189(5)
_cell_volume                     862.73(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.029
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7081
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.412
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             3037
_reflns_number_gt                2610
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0403P)²+0.1040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3037
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.32973(4) 0.28986(4) 0.17934(2) 0.02903(12) Uani 1 1 d . . . . .
N2 N 0.3367(3) 0.2650(2) 0.32426(14) 0.0348(5) Uani 1 1 d . . . . .
N3 N 0.2791(2) 0.3920(2) 0.38499(13) 0.0329(4) Uani 1 1 d . . . . .
N1 N 0.2307(2) 0.4972(2) 0.25769(13) 0.0295(4) Uani 1 1 d . . . . .
N4 N 0.2640(2) 0.4309(2) 0.07961(13) 0.0344(5) Uani 1 1 d . . . . .
N5 N 0.2120(3) 0.5787(2) 0.12139(14) 0.0351(5) Uani 1 1 d . . . . .
N94 N 0.6193(4) -0.2032(3) 0.2868(2) 0.0731(8) Uani 1 1 d . . . . .
N95 N 0.8522(4) 0.0505(3) 0.3530(2) 0.0743(9) Uani 1 1 d . . . . .
N96 N 0.8330(3) 0.3292(3) 0.34116(17) 0.0494(6) Uani 1 1 d . . . . .
N97 N 0.4806(3) 0.1090(3) 0.13007(15) 0.0384(5) Uani 1 1 d . . . . .
N98 N -0.2497(3) -0.0145(3) 0.09762(18) 0.0499(6) Uani 1 1 d . . . . .
N99 N 0.0714(3) 0.1291(3) 0.13034(15) 0.0396(5) Uani 1 1 d . . . . .
C1 C 0.3795(3) 0.1657(3) 0.37644(19) 0.0415(6) Uani 1 1 d . . . . .
H1 H 0.4228 0.0670 0.3535 0.050 Uiso 1 1 calc R U . . .
C2 C 0.3513(4) 0.2279(4) 0.4705(2) 0.0482(7) Uani 1 1 d . . . . .
H2 H 0.3726 0.1808 0.5206 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2861(3) 0.3717(3) 0.47365(18) 0.0430(6) Uani 1 1 d . . . . .
H3 H 0.2527 0.4423 0.5264 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2226(3) 0.5214(3) 0.35002(16) 0.0310(5) Uani 1 1 d . . . . .
C5 C 0.1681(3) 0.6572(3) 0.40570(18) 0.0414(6) Uani 1 1 d . . . . .
H5 H 0.1657 0.6710 0.4705 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1165(4) 0.7734(3) 0.3613(2) 0.0461(6) Uani 1 1 d . . . . .
H6 H 0.0755 0.8663 0.3963 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1250(3) 0.7535(3) 0.2655(2) 0.0447(6) Uani 1 1 d . . . . .
H7 H 0.0911 0.8311 0.2351 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1857(3) 0.6141(3) 0.21760(17) 0.0331(5) Uani 1 1 d . . . . .
C9 C 0.1955(4) 0.6720(3) 0.0595(2) 0.0460(7) Uani 1 1 d . . . . .
H9 H 0.1625 0.7770 0.0721 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2359(4) 0.5834(3) -0.0241(2) 0.0470(7) Uani 1 1 d . . . . .
H10 H 0.2357 0.6147 -0.0801 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2782(3) 0.4347(3) -0.00865(18) 0.0406(6) Uani 1 1 d . . . . .
H11 H 0.3118 0.3498 -0.0544 0.049 Uiso 1 1 calc R U . . .
C99 C -0.0820(3) 0.0700(3) 0.11638(16) 0.0298(5) Uani 1 1 d . . . . .
C98 C 0.6121(3) 0.0583(3) 0.11622(16) 0.0310(5) Uani 1 1 d . . . . .
O1 O 0.5940(2) 0.4521(2) 0.22401(12) 0.0396(4) Uani 1 1 d . . . . .
H1A H 0.6661 0.4210 0.2655 0.059 Uiso 1 1 d R U . . .
H1B H 0.5825 0.5548 0.2512 0.059 Uiso 1 1 d R U . . .
C96 C 0.7230(4) -0.0809(4) 0.3146(2) 0.0480(7) Uani 1 1 d . . . . .
C97 C 0.8349(3) 0.1952(3) 0.34284(17) 0.0370(6) 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 N97 2.057(2) . ?
Co1 N99 2.096(2) . ?
Co1 N1 2.1082(18) . ?
Co1 O1 2.1338(16) . ?
Co1 N4 2.1685(18) . ?
Co1 N2 2.1891(19) . ?
N2 C1 1.320(3) . ?
N2 N3 1.360(3) . ?
N3 C3 1.354(3) . ?
N3 C4 1.415(3) . ?
N1 C4 1.328(3) . ?
N1 C8 1.334(3) . ?
N4 C11 1.324(3) . ?
N4 N5 1.368(3) . ?
N5 C9 1.357(3) . ?
N5 C8 1.412(3) . ?
N94 C96 1.132(4) . ?
N95 C97 1.290(3) . ?
N95 C96 1.294(4) . ?
N96 C97 1.138(3) . ?
N97 C98 1.145(3) . ?
N98 C98 1.296(3) 1_455 ?
N98 C99 1.298(3) . ?
N99 C99 1.145(3) . ?
C1 C2 1.397(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.360(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.366(3) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(3) . ?
C7 H7 0.9300 . ?
C9 C10 1.352(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.403(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C98 N98 1.296(3) 1_655 ?
O1 H1A 0.8726 . ?
O1 H1B 0.8719 . ?

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
N97 Co1 N99 95.56(8) . . ?
N97 Co1 N1 166.05(7) . . ?
N99 Co1 N1 95.76(7) . . ?
N97 Co1 O1 83.55(7) . . ?
N99 Co1 O1 177.94(7) . . ?
N1 Co1 O1 85.39(7) . . ?
N97 Co1 N4 113.59(8) . . ?
N99 Co1 N4 91.74(7) . . ?
N1 Co1 N4 74.17(7) . . ?
O1 Co1 N4 86.93(6) . . ?
N97 Co1 N2 97.88(7) . . ?
N99 Co1 N2 90.90(8) . . ?
N1 Co1 N2 73.83(7) . . ?
O1 Co1 N2 91.06(7) . . ?
N4 Co1 N2 147.99(7) . . ?
C1 N2 N3 104.92(19) . . ?
C1 N2 Co1 141.53(18) . . ?
N3 N2 Co1 113.55(12) . . ?
C3 N3 N2 111.50(18) . . ?
C3 N3 C4 129.6(2) . . ?
N2 N3 C4 118.85(18) . . ?
C4 N1 C8 117.9(2) . . ?
C4 N1 Co1 121.15(14) . . ?
C8 N1 Co1 120.85(15) . . ?
C11 N4 N5 104.83(18) . . ?
C11 N4 Co1 140.97(17) . . ?
N5 N4 Co1 113.48(13) . . ?
C9 N5 N4 111.16(19) . . ?
C9 N5 C8 129.9(2) . . ?
N4 N5 C8 118.97(17) . . ?
C97 N95 C96 122.1(2) . . ?
C98 N97 Co1 155.6(2) . . ?
C98 N98 C99 121.7(2) 1_455 . ?
C99 N99 Co1 165.03(19) . . ?
N2 C1 C2 111.3(2) . . ?
N2 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 105.6(2) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
N3 C3 C2 106.7(2) . . ?
N3 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N1 C4 C5 123.9(2) . . ?
N1 C4 N3 112.6(2) . . ?
C5 C4 N3 123.5(2) . . ?
C4 C5 C6 116.9(2) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 116.9(2) . . ?
C8 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
N1 C8 C7 123.5(2) . . ?
N1 C8 N5 112.1(2) . . ?
C7 C8 N5 124.3(2) . . ?
C10 C9 N5 107.1(2) . . ?
C10 C9 H9 126.4 . . ?
N5 C9 H9 126.4 . . ?
C9 C10 C11 105.8(2) . . ?
C9 C10 H10 127.1 . . ?
C11 C10 H10 127.1 . . ?
N4 C11 C10 111.1(2) . . ?
N4 C11 H11 124.4 . . ?
C10 C11 H11 124.4 . . ?
N99 C99 N98 173.0(2) . . ?
N97 C98 N98 174.1(3) . 1_655 ?
Co1 O1 H1A 111.0 . . ?
Co1 O1 H1B 110.4 . . ?
H1A O1 H1B 108.0 . . ?
N94 C96 N95 173.2(3) . . ?
N96 C97 N95 173.5(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
O1 H1A N96 0.87 1.93 2.796(3) 171.7 .
O1 H1B N94 0.87 1.93 2.771(3) 160.7 1_565
C3 H3 N96 0.93 2.57 3.487(4) 171.4 2_666
C6 H6 N95 0.93 2.56 3.277(3) 134.2 1_465
C10 H10 O1 0.93 2.59 3.318(3) 135.4 2_665

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.068

_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_a30a
_database_code_depnum_ccdc_archive 'CCDC 1973546'
loop_
_audit_author_name
_audit_author_address
'Anna Switlicka'
;University of Silesia
Poland
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Co N10, 2(C4 N3)'
_chemical_formula_sum            'C30 H18 Co N16'
_chemical_formula_weight         661.53
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.3263(6)
_cell_length_b                   9.2089(3)
_cell_length_c                   17.4526(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.677(3)
_cell_angle_gamma                90
_cell_volume                     3104.78(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4618
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3880
_cell_measurement_theta_min      3.9850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       brick
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9228
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.344
_diffrn_reflns_theta_min         3.364
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  17.00   1.00   29.43    --  -11.23 -57.00  30.00  100
  2  ω    -36.00  63.00   1.00   29.43    --  -11.23  38.00-180.00   99
  3  ω      5.00  30.00   1.00   29.43    --  -11.23 -19.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0245068000
_diffrn_orient_matrix_UB_12      0.0394251000
_diffrn_orient_matrix_UB_13      -0.0227899000
_diffrn_orient_matrix_UB_21      0.0250410000
_diffrn_orient_matrix_UB_22      0.0097983000
_diffrn_orient_matrix_UB_23      -0.0284559000
_diffrn_orient_matrix_UB_31      -0.0109993000
_diffrn_orient_matrix_UB_32      -0.0654318000
_diffrn_orient_matrix_UB_33      -0.0179916000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2918
_reflns_number_total             3713
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+2.0660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.86781(4) 0.750000 0.04446(12) Uani 1 2 d S T P . .
N1 N 0.59258(7) 0.85151(15) 0.81363(8) 0.0411(3) Uani 1 1 d . . . . .
N2 N 0.49297(7) 1.02708(17) 0.84040(8) 0.0504(4) Uani 1 1 d . . . . .
N3 N 0.54842(7) 1.02440(16) 0.89097(8) 0.0452(3) Uani 1 1 d . . . . .
N4 N 0.56113(8) 0.70864(17) 0.69108(9) 0.0531(4) Uani 1 1 d . . . . .
N5 N 0.62409(7) 0.68322(16) 0.72597(8) 0.0477(3) Uani 1 1 d . . . . .
C1 C 0.45236(11) 1.1292(2) 0.86655(12) 0.0622(5) Uani 1 1 d . . . . .
H1 H 0.410071 1.155372 0.843772 0.075 Uiso 1 1 calc R U . . .
C2 C 0.48071(11) 1.1936(2) 0.93287(12) 0.0649(5) Uani 1 1 d . . . . .
H2 H 0.461558 1.267865 0.961514 0.078 Uiso 1 1 calc R U . . .
C3 C 0.54172(11) 1.1255(2) 0.94667(11) 0.0552(5) Uani 1 1 d . . . . .
H3 H 0.573164 1.144474 0.986791 0.066 Uiso 1 1 calc R U . . .
C4 C 0.60316(9) 0.93085(19) 0.87624(10) 0.0444(4) Uani 1 1 d . . . . .
C5 C 0.66315(10) 0.9220(2) 0.92151(11) 0.0566(5) Uani 1 1 d . . . . .
H5 H 0.668841 0.975898 0.966323 0.068 Uiso 1 1 calc R U . . .
C6 C 0.71377(10) 0.8298(2) 0.89699(12) 0.0594(5) Uani 1 1 d . . . . .
H6 H 0.755027 0.822178 0.925483 0.071 Uiso 1 1 calc R U . . .
C7 C 0.70497(9) 0.7486(2) 0.83138(11) 0.0539(5) Uani 1 1 d . . . . .
H7 H 0.739584 0.687498 0.814315 0.065 Uiso 1 1 calc R U . . .
C8 C 0.64228(8) 0.76207(19) 0.79200(10) 0.0440(4) Uani 1 1 d . . . . .
C9 C 0.65909(11) 0.5791(2) 0.68886(12) 0.0624(5) Uani 1 1 d . . . . .
H9 H 0.702887 0.543749 0.702182 0.075 Uiso 1 1 calc R U . . .
C10 C 0.61858(12) 0.5358(3) 0.62879(14) 0.0729(6) Uani 1 1 d . . . . .
H10 H 0.628673 0.465161 0.592735 0.088 Uiso 1 1 calc R U . . .
C11 C 0.55882(12) 0.6186(2) 0.63197(12) 0.0666(6) Uani 1 1 d . . . . .
H11 H 0.521760 0.611789 0.596952 0.080 Uiso 1 1 calc R U . . .
N97 N 0.59855(11) 0.5354(3) 0.94180(13) 0.0872(6) Uani 1 1 d . . . . .
N98 N 0.81507(12) 0.4044(3) 0.91625(16) 0.1260(11) Uani 1 1 d . . . . .
N99 N 0.65819(10) 0.1834(2) 0.77807(12) 0.0801(6) Uani 1 1 d . . . . .
C96 C 0.63766(12) 0.4608(3) 0.91371(13) 0.0645(5) Uani 1 1 d . . . . .
C97 C 0.75730(13) 0.3901(3) 0.90013(14) 0.0796(7) Uani 1 1 d . . . . .
C98 C 0.66970(10) 0.2697(2) 0.82409(12) 0.0586(5) Uani 1 1 d . . . . .
C99 C 0.68755(11) 0.3732(2) 0.87960(12) 0.0603(5) 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 N1 2.0834(13) 2_656 ?
Co1 N1 2.0834(13) . ?
Co1 N2 2.1613(15) . ?
Co1 N2 2.1613(15) 2_656 ?
Co1 N4 2.1617(16) . ?
Co1 N4 2.1617(16) 2_656 ?
N1 C4 1.325(2) . ?
N1 C8 1.329(2) . ?
N2 N3 1.3685(19) . ?
N2 C1 1.316(2) . ?
N3 C3 1.355(2) . ?
N3 C4 1.394(2) . ?
N4 N5 1.3648(19) . ?
N4 C11 1.323(2) . ?
N5 C8 1.398(2) . ?
N5 C9 1.350(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.350(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9300 . ?
N97 C96 1.142(3) . ?
N98 C97 1.151(3) . ?
N99 C98 1.147(3) . ?
C96 C99 1.403(3) . ?
C97 C99 1.393(3) . ?
C98 C99 1.395(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 171.74(8) 2_656 . ?
N1 Co1 N2 111.51(5) . 2_656 ?
N1 Co1 N2 74.40(5) 2_656 2_656 ?
N1 Co1 N2 74.40(5) . . ?
N1 Co1 N2 111.51(5) 2_656 . ?
N1 Co1 N4 74.45(5) . . ?
N1 Co1 N4 99.81(5) 2_656 . ?
N1 Co1 N4 99.81(5) . 2_656 ?
N1 Co1 N4 74.45(5) 2_656 2_656 ?
N2 Co1 N2 94.53(8) . 2_656 ?
N2 Co1 N4 148.68(5) 2_656 2_656 ?
N2 Co1 N4 148.68(5) . . ?
N2 Co1 N4 93.79(6) 2_656 . ?
N2 Co1 N4 93.79(6) . 2_656 ?
N4 Co1 N4 94.61(9) . 2_656 ?
C4 N1 Co1 120.61(11) . . ?
C4 N1 C8 118.73(14) . . ?
C8 N1 Co1 120.66(11) . . ?
N3 N2 Co1 113.19(11) . . ?
C1 N2 Co1 142.14(13) . . ?
C1 N2 N3 104.66(15) . . ?
N2 N3 C4 118.45(14) . . ?
C3 N3 N2 111.15(15) . . ?
C3 N3 C4 130.24(15) . . ?
N5 N4 Co1 113.37(10) . . ?
C11 N4 Co1 142.11(14) . . ?
C11 N4 N5 104.46(16) . . ?
N4 N5 C8 118.55(14) . . ?
C9 N5 N4 111.13(15) . . ?
C9 N5 C8 130.31(16) . . ?
N2 C1 H1 124.2 . . ?
N2 C1 C2 111.55(18) . . ?
C2 C1 H1 124.2 . . ?
C1 C2 H2 127.2 . . ?
C3 C2 C1 105.64(18) . . ?
C3 C2 H2 127.2 . . ?
N3 C3 H3 126.5 . . ?
C2 C3 N3 107.00(17) . . ?
C2 C3 H3 126.5 . . ?
N1 C4 N3 113.15(14) . . ?
N1 C4 C5 122.94(17) . . ?
C5 C4 N3 123.90(16) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 C4 116.76(18) . . ?
C6 C5 H5 121.6 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.62(17) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.6 . . ?
C6 C7 C8 116.84(18) . . ?
C8 C7 H7 121.6 . . ?
N1 C8 N5 112.94(14) . . ?
N1 C8 C7 123.04(16) . . ?
C7 C8 N5 124.02(16) . . ?
N5 C9 H9 126.4 . . ?
N5 C9 C10 107.15(18) . . ?
C10 C9 H9 126.4 . . ?
C9 C10 H10 127.1 . . ?
C9 C10 C11 105.75(19) . . ?
C11 C10 H10 127.1 . . ?
N4 C11 C10 111.51(18) . . ?
N4 C11 H11 124.2 . . ?
C10 C11 H11 124.2 . . ?
N97 C96 C99 177.9(3) . . ?
N98 C97 C99 179.2(3) . . ?
N99 C98 C99 176.9(2) . . ?
C97 C99 C96 119.90(19) . . ?
C97 C99 C98 118.20(19) . . ?
C98 C99 C96 121.90(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C4 N3 -2.1(2) . . . . ?
Co1 N1 C4 C5 178.62(14) . . . . ?
Co1 N1 C8 N5 -1.4(2) . . . . ?
Co1 N1 C8 C7 179.02(14) . . . . ?
Co1 N2 N3 C3 -179.81(12) . . . . ?
Co1 N2 N3 C4 4.37(19) . . . . ?
Co1 N2 C1 C2 178.97(17) . . . . ?
Co1 N4 N5 C8 -1.6(2) . . . . ?
Co1 N4 N5 C9 177.52(13) . . . . ?
Co1 N4 C11 C10 -176.35(18) . . . . ?
N1 C4 C5 C6 2.5(3) . . . . ?
N2 N3 C3 C2 0.8(2) . . . . ?
N2 N3 C4 N1 -1.7(2) . . . . ?
N2 N3 C4 C5 177.57(18) . . . . ?
N2 C1 C2 C3 0.1(3) . . . . ?
N3 N2 C1 C2 0.4(2) . . . . ?
N3 C4 C5 C6 -176.66(18) . . . . ?
N4 N5 C8 N1 2.0(2) . . . . ?
N4 N5 C8 C7 -178.47(17) . . . . ?
N4 N5 C9 C10 0.1(2) . . . . ?
N5 N4 C11 C10 0.5(2) . . . . ?
N5 C9 C10 C11 0.2(3) . . . . ?
C1 N2 N3 C3 -0.8(2) . . . . ?
C1 N2 N3 C4 -176.61(16) . . . . ?
C1 C2 C3 N3 -0.5(2) . . . . ?
C3 N3 C4 N1 -176.57(17) . . . . ?
C3 N3 C4 C5 2.7(3) . . . . ?
C4 N1 C8 N5 179.00(15) . . . . ?
C4 N1 C8 C7 -0.6(3) . . . . ?
C4 N3 C3 C2 176.03(18) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C6 C7 C8 N1 2.0(3) . . . . ?
C6 C7 C8 N5 -177.53(18) . . . . ?
C8 N1 C4 N3 177.48(14) . . . . ?
C8 N1 C4 C5 -1.8(3) . . . . ?
C8 N5 C9 C10 179.1(2) . . . . ?
C9 N5 C8 N1 -176.97(18) . . . . ?
C9 N5 C8 C7 2.6(3) . . . . ?
C9 C10 C11 N4 -0.4(3) . . . . ?
C11 N4 N5 C8 -179.46(17) . . . . ?
C11 N4 N5 C9 -0.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.067
_oxdiff_exptl_absorpt_empirical_full_min 0.918
####################################################################### 
# 
# 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_a11
_database_code_depnum_ccdc_archive 'CCDC 1973545'
loop_
_audit_author_name
_audit_author_address
'Anna Switlicka'
;University of Silesia
Poland
;
_audit_update_record             
;
2019-12-22 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Co2 N22 O2'
_chemical_formula_sum            'C24 H26 Co2 N22 O2'
_chemical_formula_weight         772.53

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'
O O 0.0106 0.0060 '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                   10.2015(6)
_cell_length_b                   10.9311(6)
_cell_length_c                   14.4944(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.483(6)
_cell_angle_gamma                90
_cell_volume                     1611.38(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3779
_cell_measurement_theta_min      4.3870
_cell_measurement_theta_max      28.4140

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70384
_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            8718
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.380
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             2846
_reflns_number_gt                2377
_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-2014/6 (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)+(0.0406P)²+0.1988P] 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         2846
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.14858(3) 0.06022(2) 0.98928(2) 0.03340(13) Uani 1 1 d . . . . .
N1 N 0.21755(17) 0.22190(15) 1.05292(12) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.24209(19) 0.00344(17) 1.12187(13) 0.0413(5) Uani 1 1 d . . . . .
N3 N 0.29585(18) 0.09901(17) 1.17212(12) 0.0361(4) Uani 1 1 d . . . . .
N4 N 0.09155(19) 0.20687(16) 0.89082(12) 0.0374(5) Uani 1 1 d . . . . .
N5 N 0.12282(18) 0.32031(15) 0.92502(11) 0.0327(4) Uani 1 1 d . . . . .
N94 N 0.3446(3) -0.1348(2) 0.81523(18) 0.0750(8) Uani 1 1 d . . . . .
N95 N 0.3283(2) -0.05852(19) 0.86793(15) 0.0478(5) Uani 1 1 d . . . . .
N96 N 0.3139(2) 0.0212(2) 0.92104(17) 0.0571(6) Uani 1 1 d . . . . .
N97 N 0.1135(2) -0.2971(2) 0.93272(19) 0.0659(7) Uani 1 1 d . . . . .
N98 N 0.08137(18) -0.19744(17) 0.94173(13) 0.0368(4) Uani 1 1 d . . . . .
N99 N 0.04186(18) -0.09461(16) 0.94918(12) 0.0345(4) Uani 1 1 d . . . . .
C1 C 0.2723(2) -0.0940(2) 1.17301(18) 0.0482(6) Uani 1 1 d . . . . .
H1 H 0.2486 -0.1735 1.1560 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3437(3) -0.0634(2) 1.25544(19) 0.0524(7) Uani 1 1 d . . . . .
H2 H 0.3755 -0.1163 1.3022 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3571(3) 0.0593(2) 1.25322(17) 0.0477(6) Uani 1 1 d . . . . .
H3 H 0.4003 0.1077 1.2988 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2791(2) 0.21845(19) 1.13755(14) 0.0331(5) Uani 1 1 d . . . . .
C5 C 0.3187(3) 0.3227(2) 1.18545(16) 0.0463(6) Uani 1 1 d . . . . .
H5 H 0.3620 0.3187 1.2443 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2913(3) 0.4329(2) 1.14257(18) 0.0508(7) Uani 1 1 d . . . . .
H6 H 0.3173 0.5049 1.1729 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2260(3) 0.4392(2) 1.05525(17) 0.0431(6) Uani 1 1 d . . . . .
H7 H 0.2064 0.5137 1.0263 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1914(2) 0.32968(19) 1.01356(14) 0.0321(5) Uani 1 1 d . . . . .
C9 C 0.0789(3) 0.4090(2) 0.86555(16) 0.0449(6) Uani 1 1 d . . . . .
H9 H 0.0890 0.4928 0.8742 0.054 Uiso 1 1 calc R U . . .
C10 C 0.0171(3) 0.3525(2) 0.79045(16) 0.0521(7) Uani 1 1 d . . . . .
H10 H -0.0238 0.3892 0.7379 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0283(2) 0.2282(2) 0.80945(16) 0.0462(6) Uani 1 1 d . . . . .
H11 H -0.0048 0.1671 0.7695 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5400(3) 0.2791(3) 0.9768(2) 0.0782(10) Uani 1 1 d . . . . .
H12A H 0.6253 0.2530 0.9611 0.117 Uiso 1 1 calc R U . . .
H12B H 0.5196 0.2407 1.0335 0.117 Uiso 1 1 calc R U . . .
H12C H 0.5397 0.3664 0.9844 0.117 Uiso 1 1 calc R U . . .
O1 O 0.4471(2) 0.24655(19) 0.90701(14) 0.0695(6) Uani 1 1 d . . . . .
H1A H 0.4227 0.1762 0.9154 0.104 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 N96 2.065(2) . ?
Co1 N99 2.0709(17) . ?
Co1 N1 2.0899(17) . ?
Co1 N2 2.1684(19) . ?
Co1 N4 2.1943(18) . ?
Co1 N99 2.2320(19) 3_557 ?
N1 C8 1.327(3) . ?
N1 C4 1.334(3) . ?
N2 C1 1.320(3) . ?
N2 N3 1.364(3) . ?
N3 C3 1.359(3) . ?
N3 C4 1.404(3) . ?
N4 C11 1.320(3) . ?
N4 N5 1.364(2) . ?
N5 C9 1.350(3) . ?
N5 C8 1.417(3) . ?
N94 N95 1.152(3) . ?
N95 N96 1.179(3) . ?
N97 N98 1.147(3) . ?
N98 N99 1.202(2) . ?
N99 Co1 2.2321(19) 3_557 ?
C1 C2 1.391(4) . ?
C2 C3 1.348(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.374(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.375(3) . ?
C9 C10 1.363(3) . ?
C10 C11 1.390(4) . ?
C12 O1 1.377(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N96 Co1 N99 97.34(8) . . ?
N96 Co1 N1 97.29(8) . . ?
N99 Co1 N1 165.11(7) . . ?
N96 Co1 N2 92.65(9) . . ?
N99 Co1 N2 101.54(7) . . ?
N1 Co1 N2 75.00(7) . . ?
N96 Co1 N4 91.40(9) . . ?
N99 Co1 N4 107.92(7) . . ?
N1 Co1 N4 74.47(6) . . ?
N2 Co1 N4 149.48(7) . . ?
N96 Co1 N99 174.27(8) . 3_557 ?
N99 Co1 N99 78.16(7) . 3_557 ?
N1 Co1 N99 87.40(7) . 3_557 ?
N2 Co1 N99 91.74(7) . 3_557 ?
N4 Co1 N99 86.68(7) . 3_557 ?
C8 N1 C4 118.98(18) . . ?
C8 N1 Co1 120.78(14) . . ?
C4 N1 Co1 120.00(14) . . ?
C1 N2 N3 104.59(19) . . ?
C1 N2 Co1 142.70(17) . . ?
N3 N2 Co1 112.63(13) . . ?
C3 N3 N2 110.83(19) . . ?
C3 N3 C4 129.86(19) . . ?
N2 N3 C4 119.28(17) . . ?
C11 N4 N5 104.39(18) . . ?
C11 N4 Co1 142.76(16) . . ?
N5 N4 Co1 112.66(12) . . ?
C9 N5 N4 111.36(17) . . ?
C9 N5 C8 129.95(19) . . ?
N4 N5 C8 118.68(16) . . ?
N94 N95 N96 178.4(3) . . ?
N95 N96 Co1 127.83(19) . . ?
N97 N98 N99 176.8(3) . . ?
N98 N99 Co1 128.09(15) . . ?
N98 N99 Co1 120.13(15) . 3_557 ?
Co1 N99 Co1 101.84(7) . 3_557 ?
N2 C1 C2 111.8(2) . . ?
C3 C2 C1 105.5(2) . . ?
C2 C3 N3 107.3(2) . . ?
N1 C4 C5 122.6(2) . . ?
N1 C4 N3 112.94(18) . . ?
C5 C4 N3 124.5(2) . . ?
C6 C5 C4 117.1(2) . . ?
C5 C6 C7 121.6(2) . . ?
C8 C7 C6 116.5(2) . . ?
N1 C8 C7 123.3(2) . . ?
N1 C8 N5 113.18(18) . . ?
C7 C8 N5 123.5(2) . . ?
N5 C9 C10 107.1(2) . . ?
C9 C10 C11 105.0(2) . . ?
N4 C11 C10 112.1(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O1 0.93 2.26 3.162(3) 163.0 4_566
C5 H5 O1 0.93 2.55 3.456(3) 164.6 4_566
C6 H6 N94 0.93 2.50 3.349(3) 151.5 4_566
C7 H7 N97 0.93 2.61 3.530(3) 169.7 1_565
C9 H9 N97 0.93 2.45 3.368(3) 167.5 1_565
O1 H1A N96 0.82 2.03 2.829(3) 164.0 .

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.057

_shelxl_version_number           2014/6



