# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ym20190530_0m
_database_code_depnum_ccdc_archive 'CCDC 2064496'
loop_
_audit_author_name
_audit_author_address
'Kou-lin Zhang'
;Yangzhou University
China
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H33 Co N5 O10 S'
_chemical_formula_weight         630.53

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'
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'
S S 0.1246 0.1234 '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                   7.144(8)
_cell_length_b                   12.849(17)
_cell_length_c                   15.65(2)
_cell_angle_alpha                75.61(3)
_cell_angle_beta                 83.28(3)
_cell_angle_gamma                83.22(3)
_cell_volume                     1376(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4832
_cell_measurement_theta_min      2.3551
_cell_measurement_theta_max      27.1764

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             658
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.763
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14512
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             6200
_reflns_number_gt                4112
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0386P)²+1.1350P] 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         6200
_refine_ls_number_parameters     363
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      3.185
_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
C1 C 0.8123(4) 0.4230(2) 0.86856(19) 0.0247(6) Uani 1 1 d . . . . .
C2 C 0.6212(4) 0.4346(2) 0.85473(19) 0.0245(6) Uani 1 1 d . . . . .
C3 C 0.5583(4) 0.3661(2) 0.8104(2) 0.0284(7) Uani 1 1 d . . . . .
H3 H 0.430346 0.371171 0.802226 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6808(4) 0.2910(2) 0.7782(2) 0.0302(7) Uani 1 1 d . . . . .
H4 H 0.635885 0.245672 0.748842 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8712(4) 0.2834(2) 0.78985(19) 0.0267(6) Uani 1 1 d . . . . .
C6 C 0.9363(4) 0.3482(2) 0.8354(2) 0.0279(7) Uani 1 1 d . . . . .
H6 H 1.064162 0.341799 0.844096 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4830(4) 0.5209(2) 0.88202(19) 0.0270(6) Uani 1 1 d . . . . .
C8 C 1.0239(5) 0.6000(3) 0.6909(3) 0.0526(10) Uani 1 1 d . . . . .
H8 H 1.131048 0.575099 0.721203 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0134(6) 0.6036(4) 0.6066(3) 0.0681(12) Uani 1 1 d . . . . .
H9 H 1.109431 0.582054 0.567380 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7402(5) 0.6644(3) 0.6634(2) 0.0398(8) Uani 1 1 d . . . . .
C11 C 0.5410(5) 0.7097(3) 0.6695(3) 0.0592(11) Uani 1 1 d . . . . .
H11A H 0.503240 0.716969 0.728786 0.089 Uiso 1 1 calc R U . . .
H11B H 0.462411 0.662283 0.654655 0.089 Uiso 1 1 calc R U . . .
H11C H 0.527734 0.779195 0.628999 0.089 Uiso 1 1 calc R U . . .
C12 C 0.7520(7) 0.6604(4) 0.5039(2) 0.0711(13) Uani 1 1 d . . . . .
H12A H 0.854775 0.658825 0.457789 0.085 Uiso 1 1 calc R U . . .
H12B H 0.682086 0.731087 0.489934 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6215(5) 0.5757(3) 0.5034(2) 0.0471(9) Uani 1 1 d . . . . .
C14 C 0.5095(6) 0.5923(3) 0.4358(3) 0.0622(12) Uani 1 1 d . . . . .
H14 H 0.513901 0.655363 0.391249 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6103(6) 0.4826(3) 0.5678(3) 0.0603(11) Uani 1 1 d . . . . .
H15 H 0.684816 0.469450 0.614940 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7487(4) 0.8982(2) 0.7427(2) 0.0332(7) Uani 1 1 d . . . . .
C17 C 0.5225(4) 0.8588(3) 0.8458(2) 0.0381(8) Uani 1 1 d . . . . .
H17 H 0.452895 0.822752 0.896152 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4646(5) 0.9531(3) 0.7928(2) 0.0400(8) Uani 1 1 d . . . . .
H18 H 0.348840 0.993293 0.798894 0.048 Uiso 1 1 calc R U . . .
C19 C 0.9299(5) 0.8970(3) 0.6862(3) 0.0498(9) Uani 1 1 d . . . . .
H19A H 1.024152 0.849104 0.718933 0.075 Uiso 1 1 calc R U . . .
H19B H 0.970280 0.968521 0.668343 0.075 Uiso 1 1 calc R U . . .
H19C H 0.912694 0.872686 0.634616 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5992(5) 1.0705(2) 0.6501(2) 0.0403(8) Uani 1 1 d . . . . .
H20A H 0.720523 1.100554 0.635923 0.048 Uiso 1 1 calc R U . . .
H20B H 0.505040 1.126284 0.663767 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5478(4) 1.0362(2) 0.5709(2) 0.0354(7) Uani 1 1 d . . . . .
C22 C 0.6774(5) 1.0280(3) 0.5006(2) 0.0536(10) Uani 1 1 d . . . . .
H22 H 0.799258 1.047057 0.499936 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3700(5) 1.0082(3) 0.5693(2) 0.0549(10) Uani 1 1 d . . . . .
H23 H 0.279349 1.013533 0.616130 0.066 Uiso 1 1 calc R U . . .
Co1 Co 0.80907(5) 0.66329(3) 0.85731(3) 0.02773(13) Uani 1 1 d . . . . .
N1 N 0.8830(3) 0.49098(18) 0.91470(17) 0.0303(6) Uani 1 1 d . . . . .
H1A H 1.008375 0.478218 0.913320 0.036 Uiso 1 1 calc R U . . .
H1B H 0.835989 0.474709 0.971141 0.036 Uiso 1 1 calc R U . . .
N2 N 0.8529(4) 0.6384(2) 0.72757(17) 0.0365(6) Uani 1 1 d . . . . .
N3 N 0.8315(5) 0.6458(3) 0.58805(19) 0.0537(8) Uani 1 1 d . . . . .
N4 N 0.7001(3) 0.8232(2) 0.81451(17) 0.0312(6) Uani 1 1 d . . . . .
N5 N 0.6097(4) 0.9790(2) 0.72780(17) 0.0351(6) Uani 1 1 d . . . . .
O1 O 1.2185(3) 0.2080(2) 0.75922(18) 0.0556(7) Uani 1 1 d . . . . .
O2 O 0.9829(4) 0.08257(18) 0.80730(18) 0.0616(8) Uani 1 1 d . . . . .
O3 O 0.9935(3) 0.1942(2) 0.66066(15) 0.0534(7) Uani 1 1 d . . . . .
O4 O 0.5415(3) 0.60634(15) 0.88966(14) 0.0340(5) Uani 1 1 d . . . . .
O5 O 0.3122(3) 0.50460(16) 0.89552(15) 0.0376(5) Uani 1 1 d . . . . .
O1W O 0.7261(4) 0.06946(19) 0.95938(17) 0.0571(7) Uani 1 1 d . . . . .
H1WB H 0.814765 0.043578 0.927294 0.086 Uiso 1 1 d R U . . .
H1WC H 0.618762 0.066845 0.942029 0.069 Uiso 1 1 d R U . . .
O2W O 0.6574(3) 0.86132(18) 0.06099(16) 0.0498(6) Uani 1 1 d . . . . .
H2WA H 0.699233 0.850793 0.111369 0.075 Uiso 1 1 d R U . . .
H2WB H 0.701540 0.919345 0.030971 0.075 Uiso 1 1 d R U . . .
O3W O 0.0669(4) 0.8700(2) 0.9243(2) 0.0663(8) Uani 1 1 d D . . . .
H3WA H 0.095432 0.878519 0.973189 0.099 Uiso 1 1 d R U . . .
H3WB H 0.059343 0.933271 0.890873 0.099 Uiso 1 1 d R U . . .
O4W O 1.0867(3) 0.70025(17) 0.85237(15) 0.0416(6) Uani 1 1 d D . . . .
H4WA H 1.158491 0.643446 0.875753 0.062 Uiso 1 1 d R U . . .
H4WB H 1.093060 0.743945 0.885940 0.062 Uiso 1 1 d R U . . .
O5W O 0.7804(3) 0.68476(17) 0.99010(14) 0.0414(6) Uani 1 1 d . . . . .
H5WA H 0.697314 0.643732 1.022763 0.062 Uiso 1 1 d R U . . .
H5WB H 0.730055 0.749525 0.992172 0.062 Uiso 1 1 d R U . . .
S1 S 1.03078(11) 0.18499(6) 0.74990(6) 0.0346(2) 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
C1 C6 1.385(4) . ?
C1 C2 1.392(4) . ?
C1 N1 1.430(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.505(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(4) . ?
C5 S1 1.782(3) . ?
C6 H6 0.9300 . ?
C7 O5 1.248(4) . ?
C7 O4 1.256(4) . ?
C8 C9 1.320(6) . ?
C8 N2 1.378(4) . ?
C8 H8 0.9300 . ?
C9 N3 1.382(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.314(4) . ?
C10 N3 1.340(4) . ?
C10 C11 1.474(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N3 1.455(5) . ?
C12 C13 1.517(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.360(5) . ?
C13 C15 1.363(5) . ?
C14 C15 1.376(5) 2_666 ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N4 1.327(4) . ?
C16 N5 1.345(4) . ?
C16 C19 1.480(5) . ?
C17 C18 1.337(5) . ?
C17 N4 1.374(4) . ?
C17 H17 0.9300 . ?
C18 N5 1.374(4) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N5 1.468(4) . ?
C20 C21 1.510(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C23 1.365(5) . ?
C21 C22 1.370(5) . ?
C22 C23 1.380(5) 2_676 ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
Co1 O4W 2.082(3) . ?
Co1 N4 2.083(3) . ?
Co1 O4 2.090(3) . ?
Co1 N2 2.115(4) . ?
Co1 O5W 2.147(3) . ?
Co1 N1 2.199(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
O1 S1 1.438(3) . ?
O2 S1 1.450(3) . ?
O3 S1 1.426(3) . ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8500 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8502 . ?
O3W H3WA 0.8495 . ?
O3W H3WB 0.8496 . ?
O4W H4WA 0.8673 . ?
O4W H4WB 0.8668 . ?
O5W H5WA 0.8721 . ?
O5W H5WB 0.8734 . ?

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
C6 C1 C2 120.5(3) . . ?
C6 C1 N1 119.5(3) . . ?
C2 C1 N1 120.0(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C7 119.0(3) . . ?
C1 C2 C7 122.9(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 S1 119.9(2) . . ?
C4 C5 S1 119.9(2) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O5 C7 O4 122.3(2) . . ?
O5 C7 C2 117.8(3) . . ?
O4 C7 C2 119.8(3) . . ?
C9 C8 N2 110.1(4) . . ?
C9 C8 H8 124.9 . . ?
N2 C8 H8 124.9 . . ?
C8 C9 N3 106.4(3) . . ?
C8 C9 H9 126.8 . . ?
N3 C9 H9 126.8 . . ?
N2 C10 N3 110.7(3) . . ?
N2 C10 C11 126.6(3) . . ?
N3 C10 C11 122.7(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 113.7(3) . . ?
N3 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C15 117.7(3) . . ?
C14 C13 C12 119.1(3) . . ?
C15 C13 C12 123.2(3) . . ?
C13 C14 C15 121.2(4) . 2_666 ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 2_666 . ?
C13 C15 C14 121.1(3) . 2_666 ?
C13 C15 H15 119.5 . . ?
C14 C15 H15 119.5 2_666 . ?
N4 C16 N5 110.4(3) . . ?
N4 C16 C19 126.3(3) . . ?
N5 C16 C19 123.3(3) . . ?
C18 C17 N4 109.8(3) . . ?
C18 C17 H17 125.1 . . ?
N4 C17 H17 125.1 . . ?
C17 C18 N5 106.6(3) . . ?
C17 C18 H18 126.7 . . ?
N5 C18 H18 126.7 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 111.2(3) . . ?
N5 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N5 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C23 C21 C22 117.9(3) . . ?
C23 C21 C20 120.2(3) . . ?
C22 C21 C20 121.9(3) . . ?
C21 C22 C23 121.0(3) . 2_676 ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 2_676 . ?
C21 C23 C22 121.1(3) . 2_676 ?
C21 C23 H23 119.4 . . ?
C22 C23 H23 119.4 2_676 . ?
O4W Co1 N4 94.58(11) . . ?
O4W Co1 O4 167.59(9) . . ?
N4 Co1 O4 93.51(11) . . ?
O4W Co1 N2 91.80(10) . . ?
N4 Co1 N2 93.36(12) . . ?
O4 Co1 N2 97.10(10) . . ?
O4W Co1 O5W 85.62(9) . . ?
N4 Co1 O5W 88.71(10) . . ?
O4 Co1 O5W 85.18(9) . . ?
N2 Co1 O5W 176.82(10) . . ?
O4W Co1 N1 92.63(10) . . ?
N4 Co1 N1 171.33(10) . . ?
O4 Co1 N1 78.60(10) . . ?
N2 Co1 N1 91.23(12) . . ?
O5W Co1 N1 87.04(11) . . ?
C1 N1 Co1 112.48(19) . . ?
C1 N1 H1A 109.1 . . ?
Co1 N1 H1A 109.1 . . ?
C1 N1 H1B 109.1 . . ?
Co1 N1 H1B 109.1 . . ?
H1A N1 H1B 107.8 . . ?
C10 N2 C8 105.7(3) . . ?
C10 N2 Co1 130.0(2) . . ?
C8 N2 Co1 123.9(2) . . ?
C10 N3 C9 107.0(3) . . ?
C10 N3 C12 126.8(4) . . ?
C9 N3 C12 126.1(4) . . ?
C16 N4 C17 105.9(3) . . ?
C16 N4 Co1 130.6(2) . . ?
C17 N4 Co1 121.1(2) . . ?
C16 N5 C18 107.3(3) . . ?
C16 N5 C20 127.1(3) . . ?
C18 N5 C20 125.0(3) . . ?
C7 O4 Co1 130.65(18) . . ?
H1WB O1W H1WC 111.0 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
Co1 O4W H4WA 110.7 . . ?
Co1 O4W H4WB 110.2 . . ?
H4WA O4W H4WB 103.5 . . ?
Co1 O5W H5WA 109.9 . . ?
Co1 O5W H5WB 111.3 . . ?
H5WA O5W H5WB 102.7 . . ?
O3 S1 O1 114.13(16) . . ?
O3 S1 O2 111.90(17) . . ?
O1 S1 O2 112.06(17) . . ?
O3 S1 C5 106.70(15) . . ?
O1 S1 C5 106.64(15) . . ?
O2 S1 C5 104.64(16) . . ?

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
_geom_hbond_publ_flag
O4W H4WA O5 0.87 1.96 2.797(4) 163.0 1_655 yes
N1 H1A O5 0.89 2.21 3.067(5) 161.2 1_655 yes
O4W H4WB O3W 0.87 1.85 2.675(4) 159.6 1_655 yes
N1 H1B O5 0.89 2.29 3.141(5) 160.3 2_667 yes
O5W H5WA O5 0.87 2.02 2.739(4) 139.3 2_667 yes
O3W H3WA O1W 0.85 2.01 2.777(4) 149.1 2_667 yes
O2W H2WA O1 0.85 2.11 2.941(5) 167.7 2_766 yes
C12 H12A O3 0.97 2.54 3.278(5) 132.9 2_766 yes
O2W H2WB O1W 0.85 1.99 2.817(5) 163.5 1_564 yes
O5W H5WB O2W 0.87 1.99 2.775(4) 149.2 1_556 yes
O1W H1WC O2W 0.85 2.08 2.808(5) 143.8 2_666 yes
O3W H3WB O2 0.85 2.09 2.925(5) 168.1 1_465 yes
C20 H20A O3 0.97 2.52 3.433(5) 156.3 1_565 yes

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.068



