# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2350963'
loop_
_audit_author_name
_audit_author_address
'Ling Qin'
;Hefei University of Technology
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 Co2 N4 O8 S2'
_chemical_formula_sum            'C44 Co2 N4 O8 S2'
_chemical_formula_weight         894.46

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.7170(17)
_cell_length_b                   18.306(3)
_cell_length_c                   16.1574(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.027(11)
_cell_angle_gamma                90.00
_cell_volume                     4637.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1045
_cell_measurement_theta_min      2.7510
_cell_measurement_theta_max      21.7720

_exptl_crystal_description       needlelike
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20061
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1630
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8161
_reflns_number_gt                4211
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1914P)²+189.8929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8161
_refine_ls_number_parameters     541
_refine_ls_number_restraints     1224
_refine_ls_R_factor_all          0.2527
_refine_ls_R_factor_gt           0.1733
_refine_ls_wR_factor_ref         0.4908
_refine_ls_wR_factor_gt          0.4413
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.278
_refine_ls_shift/su_mean         0.032

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O 0.1255(7) 0.8048(7) 0.6172(7) 0.034(3) Uani 1 1 d U . .
O7 O 0.1225(8) 0.8926(7) 0.5256(8) 0.039(3) Uani 1 1 d U . .
C44 C 0.1220(10) 0.8251(9) 0.5440(10) 0.024(3) Uani 1 1 d U . .
Co1 Co 0.10827(12) 0.43191(12) 0.35259(12) 0.0182(6) Uani 1 1 d U . .
Co2 Co 0.12593(12) 0.56816(12) 0.14763(12) 0.0190(6) Uani 1 1 d U . .
S1 S 0.1198(3) 0.6803(2) 0.4871(3) 0.0265(10) Uani 1 1 d U . .
S2 S 0.1170(3) 0.1796(2) 0.5145(3) 0.0284(10) Uani 1 1 d U . .
O1 O 0.1140(8) 0.3919(6) 0.4737(8) 0.036(3) Uani 1 1 d U . .
O2 O 0.1126(9) 0.3032(8) 0.3813(7) 0.043(3) Uani 1 1 d U . .
O3 O 0.0952(7) 0.4144(6) 0.2295(6) 0.028(3) Uani 1 1 d U . .
O4 O 0.1263(7) 0.4620(7) 0.1096(7) 0.031(3) Uani 1 1 d U . .
O5 O 0.1111(7) 0.5385(6) 0.3918(7) 0.025(3) Uani 1 1 d U . .
O6 O 0.1357(7) 0.5880(7) 0.2709(6) 0.030(3) Uani 1 1 d U . .
N1 N 0.2445(7) 0.4305(8) 0.3464(8) 0.023(3) Uani 1 1 d U . .
N2 N 0.9732(9) 0.4379(7) 0.3515(8) 0.025(3) Uani 1 1 d U . .
N3 N 0.2651(7) 0.5684(8) 0.1558(8) 0.024(3) Uani 1 1 d U . .
N4 N 0.9882(9) 0.5666(8) 0.1465(7) 0.025(3) Uani 1 1 d U . .
C1 C 0.2949(11) 0.4746(10) 0.4019(11) 0.031(2) Uani 1 1 d U . .
C2 C 0.3833(11) 0.4780(11) 0.3995(12) 0.035(2) Uani 1 1 d U . .
C3 C 0.4212(11) 0.4366(10) 0.3481(11) 0.0322(19) Uani 1 1 d U . .
C4 C 0.3733(11) 0.3866(11) 0.2918(12) 0.037(2) Uani 1 1 d U . .
C5 C 0.2856(11) 0.3913(10) 0.2962(11) 0.033(2) Uani 1 1 d U . .
C6 C 0.5239(11) 0.4369(11) 0.3462(11) 0.0331(19) Uani 1 1 d U . .
C7 C 0.5615(11) 0.4976(10) 0.3669(11) 0.0343(18) Uani 1 1 d U . .
C8 C 0.6531(11) 0.4971(10) 0.3670(11) 0.0339(19) Uani 1 1 d U . .
C9 C 0.7004(10) 0.4340(10) 0.3408(11) 0.0308(18) Uani 1 1 d U . .
C10 C 0.6509(11) 0.3771(11) 0.3149(11) 0.0343(19) Uani 1 1 d U . .
C11 C 0.5615(11) 0.3734(11) 0.3180(11) 0.0345(19) Uani 1 1 d U . .
C12 C 0.7883(10) 0.4358(11) 0.3395(11) 0.032(2) Uani 1 1 d U . .
C13 C 0.8459(10) 0.4861(10) 0.3921(11) 0.031(2) Uani 1 1 d U . .
C14 C 0.9300(10) 0.4845(10) 0.3909(11) 0.031(2) Uani 1 1 d U . .
C15 C 0.9236(11) 0.3831(10) 0.3039(11) 0.033(2) Uani 1 1 d U . .
C16 C 0.8376(10) 0.3809(10) 0.3017(11) 0.030(2) Uani 1 1 d U . .
C17 C 0.9505(10) 0.6165(10) 0.1898(11) 0.029(2) Uani 1 1 d U . .
C18 C 0.8606(10) 0.6168(10) 0.1963(11) 0.031(2) Uani 1 1 d U . .
C19 C 0.8093(10) 0.5686(10) 0.1580(11) 0.0306(19) Uani 1 1 d U . .
C20 C 0.8547(10) 0.5165(10) 0.1046(11) 0.029(2) Uani 1 1 d U . .
C21 C 0.9442(10) 0.5160(10) 0.1068(11) 0.030(2) Uani 1 1 d U . .
C22 C 0.7222(10) 0.5660(10) 0.1598(11) 0.0302(18) Uani 1 1 d U . .
C23 C 0.6674(10) 0.5030(10) 0.1293(11) 0.0321(19) Uani 1 1 d U . .
C24 C 0.5813(11) 0.5009(10) 0.1332(11) 0.0334(17) Uani 1 1 d U . .
C25 C 0.5411(10) 0.5594(10) 0.1547(11) 0.0326(19) Uani 1 1 d U . .
C26 C 0.5850(10) 0.6291(10) 0.1803(11) 0.0343(19) Uani 1 1 d U . .
C27 C 0.6731(10) 0.6239(10) 0.1827(11) 0.033(2) Uani 1 1 d U . .
C28 C 0.4377(10) 0.5640(10) 0.1519(11) 0.029(2) Uani 1 1 d U . .
C29 C 0.3943(11) 0.5219(10) 0.0976(11) 0.033(2) Uani 1 1 d U . .
C30 C 0.3059(10) 0.5254(10) 0.0994(11) 0.031(3) Uani 1 1 d U . .
C31 C 0.3128(11) 0.6047(10) 0.2065(11) 0.034(3) Uani 1 1 d U . .
C32 C 0.4010(11) 0.6036(10) 0.2117(12) 0.034(2) Uani 1 1 d U . .
C33 C 0.1134(10) 0.3257(9) 0.4547(11) 0.024(3) Uani 1 1 d U . .
C34 C 0.1108(10) 0.2732(9) 0.5267(10) 0.024(2) Uani 1 1 d U . .
C35 C 0.0992(10) 0.2915(9) 0.6087(10) 0.027(3) Uani 1 1 d U . .
C36 C 0.0980(10) 0.2300(9) 0.6613(10) 0.028(3) Uani 1 1 d U . .
C37 C 0.1082(10) 0.1643(9) 0.6201(10) 0.024(3) Uani 1 1 d U . .
C38 C 0.1116(9) 0.4070(10) 0.1555(10) 0.026(3) Uani 1 1 d U . .
C39 C 0.1237(10) 0.5916(9) 0.3459(10) 0.022(2) Uani 1 1 d U . .
C40 C 0.1205(10) 0.6652(9) 0.3808(10) 0.023(2) Uani 1 1 d U . .
C41 C 0.1220(10) 0.7325(9) 0.3383(10) 0.025(2) Uani 1 1 d U . .
C42 C 0.1206(11) 0.7909(9) 0.3910(10) 0.026(2) Uani 1 1 d U . .
C43 C 0.1213(10) 0.7745(9) 0.4745(10) 0.025(2) Uani 1 1 d 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
O8 C44 1.236(19) . ?
O8 Co2 2.377(13) 4_576 ?
O7 C44 1.27(2) . ?
O7 Co2 2.096(12) 4_576 ?
C44 C43 1.46(2) . ?
Co1 O3 2.010(11) . ?
Co1 O5 2.051(10) . ?
Co1 O1 2.086(12) . ?
Co1 N2 2.125(14) 1_455 ?
Co1 N1 2.151(11) . ?
Co2 O6 2.020(11) . ?
Co2 O4 2.038(12) . ?
Co2 O7 2.096(12) 4_575 ?
Co2 N4 2.164(14) 1_455 ?
Co2 N3 2.183(11) . ?
Co2 O8 2.377(13) 4_575 ?
S1 C40 1.742(16) . ?
S1 C43 1.736(17) . ?
S2 C34 1.728(16) . ?
S2 C37 1.745(17) . ?
O1 C33 1.25(2) . ?
O2 C33 1.25(2) . ?
O3 C38 1.248(19) . ?
O4 C38 1.28(2) . ?
O5 C39 1.247(19) . ?
O6 C39 1.241(18) . ?
N1 C5 1.29(2) . ?
N1 C1 1.41(2) . ?
N2 C14 1.29(2) . ?
N2 C15 1.46(2) . ?
N2 Co1 2.125(14) 1_655 ?
N3 C31 1.26(2) . ?
N3 C30 1.39(2) . ?
N4 C21 1.30(2) . ?
N4 C17 1.32(2) . ?
N4 Co2 2.164(14) 1_655 ?
C1 C2 1.39(2) . ?
C2 C3 1.30(2) . ?
C3 C4 1.46(2) . ?
C3 C6 1.62(2) . ?
C4 C5 1.39(2) . ?
C6 C7 1.29(3) . ?
C6 C11 1.39(3) . ?
C7 C8 1.44(2) . ?
C8 C9 1.45(2) . ?
C9 C10 1.35(2) . ?
C9 C12 1.38(2) . ?
C10 C11 1.41(2) . ?
C12 C16 1.43(2) . ?
C12 C13 1.51(2) . ?
C13 C14 1.32(2) . ?
C15 C16 1.35(2) . ?
C17 C18 1.42(2) . ?
C18 C19 1.32(2) . ?
C19 C22 1.37(2) . ?
C19 C20 1.50(2) . ?
C20 C21 1.41(2) . ?
C22 C27 1.38(2) . ?
C22 C23 1.50(2) . ?
C23 C24 1.36(2) . ?
C24 C25 1.30(2) . ?
C25 C26 1.50(2) . ?
C25 C28 1.62(2) . ?
C26 C27 1.39(2) . ?
C28 C29 1.32(2) . ?
C28 C32 1.37(2) . ?
C29 C30 1.39(2) . ?
C31 C32 1.38(2) . ?
C33 C34 1.51(2) . ?
C34 C35 1.39(2) . ?
C35 C36 1.41(2) . ?
C36 C37 1.39(2) . ?
C37 C38 1.42(2) 4_566 ?
C38 C37 1.42(2) 4_565 ?
C39 C40 1.46(2) . ?
C40 C41 1.41(2) . ?
C41 C42 1.37(2) . ?
C42 C43 1.38(2) . ?

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
C44 O8 Co2 84.5(10) . 4_576 ?
C44 O7 Co2 96.5(10) . 4_576 ?
O8 C44 O7 121.0(15) . . ?
O8 C44 C43 123.0(15) . . ?
O7 C44 C43 115.9(14) . . ?
O3 Co1 O5 117.1(5) . . ?
O3 Co1 O1 150.1(5) . . ?
O5 Co1 O1 92.6(5) . . ?
O3 Co1 N2 88.2(5) . 1_455 ?
O5 Co1 N2 87.3(5) . 1_455 ?
O1 Co1 N2 90.2(5) . 1_455 ?
O3 Co1 N1 89.1(5) . . ?
O5 Co1 N1 91.5(5) . . ?
O1 Co1 N1 93.5(5) . . ?
N2 Co1 N1 176.1(5) 1_455 . ?
O6 Co2 O4 117.8(5) . . ?
O6 Co2 O7 149.5(5) . 4_575 ?
O4 Co2 O7 92.5(5) . 4_575 ?
O6 Co2 N4 91.0(4) . 1_455 ?
O4 Co2 N4 90.5(5) . 1_455 ?
O7 Co2 N4 92.1(5) 4_575 1_455 ?
O6 Co2 N3 86.2(5) . . ?
O4 Co2 N3 89.8(5) . . ?
O7 Co2 N3 90.9(5) 4_575 . ?
N4 Co2 N3 177.0(5) 1_455 . ?
O6 Co2 O8 91.6(5) . 4_575 ?
O4 Co2 O8 150.5(4) . 4_575 ?
O7 Co2 O8 58.0(5) 4_575 4_575 ?
N4 Co2 O8 91.3(5) 1_455 4_575 ?
N3 Co2 O8 89.9(5) . 4_575 ?
C40 S1 C43 92.3(8) . . ?
C34 S2 C37 92.2(8) . . ?
C33 O1 Co1 96.4(11) . . ?
C38 O3 Co1 162.1(11) . . ?
C38 O4 Co2 124.8(10) . . ?
C39 O5 Co1 124.0(10) . . ?
C39 O6 Co2 165.1(11) . . ?
C5 N1 C1 115.8(13) . . ?
C5 N1 Co1 125.5(11) . . ?
C1 N1 Co1 118.7(10) . . ?
C14 N2 C15 115.9(14) . . ?
C14 N2 Co1 126.3(11) . 1_655 ?
C15 N2 Co1 117.8(10) . 1_655 ?
C31 N3 C30 116.4(13) . . ?
C31 N3 Co2 126.0(11) . . ?
C30 N3 Co2 117.7(10) . . ?
C21 N4 C17 120.9(15) . . ?
C21 N4 Co2 120.8(11) . 1_655 ?
C17 N4 Co2 118.2(10) . 1_655 ?
C2 C1 N1 121.7(15) . . ?
C3 C2 C1 119.6(17) . . ?
C2 C3 C4 121.6(16) . . ?
C2 C3 C6 120.9(16) . . ?
C4 C3 C6 117.4(15) . . ?
C5 C4 C3 113.5(16) . . ?
N1 C5 C4 127.6(16) . . ?
C7 C6 C11 127.2(17) . . ?
C7 C6 C3 115.9(16) . . ?
C11 C6 C3 116.8(15) . . ?
C6 C7 C8 115.8(17) . . ?
C7 C8 C9 122.5(16) . . ?
C10 C9 C12 124.6(17) . . ?
C10 C9 C8 114.1(15) . . ?
C12 C9 C8 121.2(16) . . ?
C9 C10 C11 125.4(17) . . ?
C6 C11 C10 114.8(16) . . ?
C9 C12 C16 124.1(16) . . ?
C9 C12 C13 124.4(16) . . ?
C16 C12 C13 110.3(14) . . ?
C14 C13 C12 122.6(16) . . ?
N2 C14 C13 125.7(17) . . ?
C16 C15 N2 122.2(15) . . ?
C15 C16 C12 122.5(16) . . ?
N4 C17 C18 121.8(15) . . ?
C19 C18 C17 122.7(16) . . ?
C18 C19 C22 126.2(17) . . ?
C18 C19 C20 113.3(14) . . ?
C22 C19 C20 120.4(15) . . ?
C21 C20 C19 120.3(15) . . ?
N4 C21 C20 120.4(16) . . ?
C27 C22 C19 123.8(16) . . ?
C27 C22 C23 111.1(14) . . ?
C19 C22 C23 124.7(16) . . ?
C24 C23 C22 123.7(16) . . ?
C25 C24 C23 119.5(17) . . ?
C24 C25 C26 123.5(16) . . ?
C24 C25 C28 122.6(16) . . ?
C26 C25 C28 113.9(14) . . ?
C27 C26 C25 112.9(16) . . ?
C22 C27 C26 128.5(16) . . ?
C29 C28 C32 123.7(16) . . ?
C29 C28 C25 117.2(15) . . ?
C32 C28 C25 118.6(14) . . ?
C28 C29 C30 115.4(16) . . ?
N3 C30 C29 123.0(15) . . ?
N3 C31 C32 125.3(17) . . ?
C31 C32 C28 115.9(16) . . ?
O2 C33 O1 123.4(15) . . ?
O2 C33 C34 121.3(15) . . ?
O1 C33 C34 115.3(15) . . ?
C35 C34 C33 126.3(15) . . ?
C35 C34 S2 111.1(12) . . ?
C33 C34 S2 122.5(12) . . ?
C36 C35 C34 112.9(15) . . ?
C35 C36 C37 113.3(15) . . ?
C36 C37 C38 127.1(16) . 4_566 ?
C36 C37 S2 110.5(12) . . ?
C38 C37 S2 122.4(13) 4_566 . ?
O3 C38 O4 121.8(16) . . ?
O3 C38 C37 118.7(16) . 4_565 ?
O4 C38 C37 119.4(15) . 4_565 ?
O6 C39 O5 125.4(15) . . ?
O6 C39 C40 115.9(15) . . ?
O5 C39 C40 118.6(14) . . ?
C41 C40 C39 128.0(14) . . ?
C41 C40 S1 110.0(12) . . ?
C39 C40 S1 122.0(12) . . ?
C42 C41 C40 112.2(14) . . ?
C41 C42 C43 116.0(15) . . ?
C42 C43 C44 128.0(15) . . ?
C42 C43 S1 109.4(12) . . ?
C44 C43 S1 122.7(12) . . ?

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
Co2 O8 C44 O7 1.5(16) 4_576 . . . ?
Co2 O8 C44 C43 178.4(15) 4_576 . . . ?
Co2 O7 C44 O8 -1.7(18) 4_576 . . . ?
Co2 O7 C44 C43 -178.9(12) 4_576 . . . ?
O3 Co1 O1 C33 6.7(16) . . . . ?
O5 Co1 O1 C33 -179.4(10) . . . . ?
N2 Co1 O1 C33 93.3(10) 1_455 . . . ?
N1 Co1 O1 C33 -87.7(10) . . . . ?
O5 Co1 O3 C38 82(4) . . . . ?
O1 Co1 O3 C38 -104(4) . . . . ?
N2 Co1 O3 C38 168(4) 1_455 . . . ?
N1 Co1 O3 C38 -9(4) . . . . ?
O6 Co2 O4 C38 17.8(14) . . . . ?
O7 Co2 O4 C38 -165.7(12) 4_575 . . . ?
N4 Co2 O4 C38 -73.6(12) 1_455 . . . ?
N3 Co2 O4 C38 103.4(12) . . . . ?
O8 Co2 O4 C38 -167.1(11) 4_575 . . . ?
O3 Co1 O5 C39 -16.1(14) . . . . ?
O1 Co1 O5 C39 167.2(13) . . . . ?
N2 Co1 O5 C39 -102.7(13) 1_455 . . . ?
N1 Co1 O5 C39 73.6(13) . . . . ?
O4 Co2 O6 C39 -64(5) . . . . ?
O7 Co2 O6 C39 123(4) 4_575 . . . ?
N4 Co2 O6 C39 28(5) 1_455 . . . ?
N3 Co2 O6 C39 -151(5) . . . . ?
O8 Co2 O6 C39 119(5) 4_575 . . . ?
O3 Co1 N1 C5 -33.3(15) . . . . ?
O5 Co1 N1 C5 -150.4(15) . . . . ?
O1 Co1 N1 C5 116.9(15) . . . . ?
N2 Co1 N1 C5 -79(8) 1_455 . . . ?
O3 Co1 N1 C1 147.9(13) . . . . ?
O5 Co1 N1 C1 30.8(13) . . . . ?
O1 Co1 N1 C1 -61.9(13) . . . . ?
N2 Co1 N1 C1 103(8) 1_455 . . . ?
O6 Co2 N3 C31 -30.2(16) . . . . ?
O4 Co2 N3 C31 -148.1(16) . . . . ?
O7 Co2 N3 C31 119.4(16) 4_575 . . . ?
N4 Co2 N3 C31 -53(11) 1_455 . . . ?
O8 Co2 N3 C31 61.4(16) 4_575 . . . ?
O6 Co2 N3 C30 150.6(13) . . . . ?
O4 Co2 N3 C30 32.7(13) . . . . ?
O7 Co2 N3 C30 -59.8(13) 4_575 . . . ?
N4 Co2 N3 C30 128(10) 1_455 . . . ?
O8 Co2 N3 C30 -117.8(13) 4_575 . . . ?
C5 N1 C1 C2 3(3) . . . . ?
Co1 N1 C1 C2 -177.9(14) . . . . ?
N1 C1 C2 C3 -4(3) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C1 C2 C3 C6 -177.6(16) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C6 C3 C4 C5 -178.6(16) . . . . ?
C1 N1 C5 C4 1(3) . . . . ?
Co1 N1 C5 C4 -177.6(15) . . . . ?
C3 C4 C5 N1 -4(3) . . . . ?
C2 C3 C6 C7 -30(3) . . . . ?
C4 C3 C6 C7 152.0(19) . . . . ?
C2 C3 C6 C11 154(2) . . . . ?
C4 C3 C6 C11 -24(2) . . . . ?
C11 C6 C7 C8 -5(3) . . . . ?
C3 C6 C7 C8 178.6(15) . . . . ?
C6 C7 C8 C9 4(3) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C7 C8 C9 C12 178.3(17) . . . . ?
C12 C9 C10 C11 178.0(18) . . . . ?
C8 C9 C10 C11 -5(3) . . . . ?
C7 C6 C11 C10 2(3) . . . . ?
C3 C6 C11 C10 178.1(15) . . . . ?
C9 C10 C11 C6 4(3) . . . . ?
C10 C9 C12 C16 8(3) . . . . ?
C8 C9 C12 C16 -169.0(18) . . . . ?
C10 C9 C12 C13 -159.0(19) . . . . ?
C8 C9 C12 C13 24(3) . . . . ?
C9 C12 C13 C14 177.8(19) . . . . ?
C16 C12 C13 C14 10(3) . . . . ?
C15 N2 C14 C13 1(3) . . . . ?
Co1 N2 C14 C13 -177.5(14) 1_655 . . . ?
C12 C13 C14 N2 -6(3) . . . . ?
C14 N2 C15 C16 -1(3) . . . . ?
Co1 N2 C15 C16 177.8(14) 1_655 . . . ?
N2 C15 C16 C12 6(3) . . . . ?
C9 C12 C16 C15 -177.8(18) . . . . ?
C13 C12 C16 C15 -10(3) . . . . ?
C21 N4 C17 C18 1(3) . . . . ?
Co2 N4 C17 C18 -176.3(13) 1_655 . . . ?
N4 C17 C18 C19 -2(3) . . . . ?
C17 C18 C19 C22 -178.8(18) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C18 C19 C20 C21 8(3) . . . . ?
C22 C19 C20 C21 -175.8(17) . . . . ?
C17 N4 C21 C20 4(3) . . . . ?
Co2 N4 C21 C20 -178.3(13) 1_655 . . . ?
C19 C20 C21 N4 -9(3) . . . . ?
C18 C19 C22 C27 19(3) . . . . ?
C20 C19 C22 C27 -157.2(18) . . . . ?
C18 C19 C22 C23 -167.8(19) . . . . ?
C20 C19 C22 C23 16(3) . . . . ?
C27 C22 C23 C24 -7(3) . . . . ?
C19 C22 C23 C24 178.7(18) . . . . ?
C22 C23 C24 C25 9(3) . . . . ?
C23 C24 C25 C26 -3(3) . . . . ?
C23 C24 C25 C28 173.6(16) . . . . ?
C24 C25 C26 C27 -3(3) . . . . ?
C28 C25 C26 C27 179.7(15) . . . . ?
C19 C22 C27 C26 174.2(19) . . . . ?
C23 C22 C27 C26 0(3) . . . . ?
C25 C26 C27 C22 5(3) . . . . ?
C24 C25 C28 C29 -27(3) . . . . ?
C26 C25 C28 C29 150.0(18) . . . . ?
C24 C25 C28 C32 144(2) . . . . ?
C26 C25 C28 C32 -38(2) . . . . ?
C32 C28 C29 C30 6(3) . . . . ?
C25 C28 C29 C30 177.6(15) . . . . ?
C31 N3 C30 C29 0(3) . . . . ?
Co2 N3 C30 C29 179.0(14) . . . . ?
C28 C29 C30 N3 -2(3) . . . . ?
C30 N3 C31 C32 -2(3) . . . . ?
Co2 N3 C31 C32 179.0(14) . . . . ?
N3 C31 C32 C28 6(3) . . . . ?
C29 C28 C32 C31 -8(3) . . . . ?
C25 C28 C32 C31 -179.3(16) . . . . ?
Co1 O1 C33 O2 2.1(18) . . . . ?
Co1 O1 C33 C34 -176.0(11) . . . . ?
O2 C33 C34 C35 -170.1(16) . . . . ?
O1 C33 C34 C35 8(2) . . . . ?
O2 C33 C34 S2 6(2) . . . . ?
O1 C33 C34 S2 -175.5(12) . . . . ?
C37 S2 C34 C35 -2.3(13) . . . . ?
C37 S2 C34 C33 -179.2(13) . . . . ?
C33 C34 C35 C36 178.7(15) . . . . ?
S2 C34 C35 C36 1.9(18) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C35 C36 C37 C38 178.7(16) . . . 4_566 ?
C35 C36 C37 S2 -1.4(18) . . . . ?
C34 S2 C37 C36 2.1(13) . . . . ?
C34 S2 C37 C38 -178.0(14) . . . 4_566 ?
Co1 O3 C38 O4 -76(4) . . . . ?
Co1 O3 C38 C37 108(4) . . . 4_565 ?
Co2 O4 C38 O3 0(2) . . . . ?
Co2 O4 C38 C37 175.9(11) . . . 4_565 ?
Co2 O6 C39 O5 56(5) . . . . ?
Co2 O6 C39 C40 -121(4) . . . . ?
Co1 O5 C39 O6 1(2) . . . . ?
Co1 O5 C39 C40 177.4(11) . . . . ?
O6 C39 C40 C41 6(3) . . . . ?
O5 C39 C40 C41 -171.2(16) . . . . ?
O6 C39 C40 S1 -170.5(12) . . . . ?
O5 C39 C40 S1 12(2) . . . . ?
C43 S1 C40 C41 0.1(13) . . . . ?
C43 S1 C40 C39 177.1(14) . . . . ?
C39 C40 C41 C42 -178.2(16) . . . . ?
S1 C40 C41 C42 -1.4(18) . . . . ?
C40 C41 C42 C43 2(2) . . . . ?
C41 C42 C43 C44 178.6(16) . . . . ?
C41 C42 C43 S1 -2.3(19) . . . . ?
O8 C44 C43 C42 -177.6(16) . . . . ?
O7 C44 C43 C42 0(3) . . . . ?
O8 C44 C43 S1 3(2) . . . . ?
O7 C44 C43 S1 -179.5(13) . . . . ?
C40 S1 C43 C42 1.2(13) . . . . ?
C40 S1 C43 C44 -179.6(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.586
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.276
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2350964'
loop_
_audit_author_name
_audit_author_address
'Ling Qin'
;Hefei University of Technology
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H23 Co N7 O6 S'
_chemical_formula_sum            'C22 H23 Co N7 O6 S'
_chemical_formula_weight         572.46

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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'

_cell_length_a                   9.8884(3)
_cell_length_b                   9.8884(3)
_cell_length_c                   42.8119(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3625.33(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5152
_cell_measurement_theta_min      2.5560
_cell_measurement_theta_max      22.0790

_exptl_crystal_description       prismatic
_exptl_crystal_colour            purplish-red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1770
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16548
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4242
_reflns_number_gt                3900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+3.4470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.967(19)
_refine_ls_number_reflns         4242
_refine_ls_number_parameters     338
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3248(6) 0.2807(7) 0.14658(10) 0.0324(13) Uani 1 1 d . . .
H1 H 0.2422 0.2613 0.1334 0.039 Uiso 1 1 calc R . .
C2 C 0.2925(6) 0.2369(6) 0.17744(11) 0.0294(12) Uani 1 1 d . . .
H2 H 0.1903 0.1892 0.1848 0.035 Uiso 1 1 calc R . .
C3 C 0.4137(6) 0.2645(5) 0.19750(10) 0.0252(11) Uani 1 1 d . . .
C4 C 0.5615(6) 0.3361(6) 0.18491(11) 0.0278(12) Uani 1 1 d . . .
H4 H 0.6469 0.3582 0.1975 0.033 Uiso 1 1 calc R . .
C5 C 0.5825(7) 0.3748(6) 0.15390(11) 0.0318(13) Uani 1 1 d . . .
H5 H 0.6836 0.4219 0.1460 0.038 Uiso 1 1 calc R . .
C6 C 0.3765(6) 0.2216(6) 0.23058(10) 0.0250(11) Uani 1 1 d . . .
C7 C 0.3882(6) 0.1699(6) 0.27957(10) 0.0260(11) Uani 1 1 d . . .
C8 C 0.4397(6) 0.1492(6) 0.31058(10) 0.0254(11) Uani 1 1 d . . .
C9 C 0.5218(8) 0.0741(7) 0.31656(11) 0.0424(15) Uani 1 1 d . . .
H9 H 0.5501 0.0309 0.3003 0.051 Uiso 1 1 calc R . .
C10 C 0.3999(6) 0.2087(6) 0.33579(11) 0.0326(12) Uani 1 1 d . . .
H10 H 0.3433 0.2596 0.3328 0.039 Uiso 1 1 calc R . .
C11 C 0.7483(6) 0.5559(7) 0.03203(11) 0.0342(13) Uani 1 1 d . . .
H11 H 0.8173 0.5843 0.0487 0.041 Uiso 1 1 calc R . .
C12 C 0.5008(7) 0.4378(7) 0.01343(11) 0.0426(15) Uani 1 1 d . . .
H12 H 0.3937 0.3820 0.0169 0.051 Uiso 1 1 calc R . .
C13 C 0.6292(6) 0.6956(6) 0.09482(10) 0.0249(11) Uani 1 1 d . . .
C14 C 0.7019(6) 0.8669(6) 0.09587(10) 0.0258(11) Uani 1 1 d . . .
C15 C 0.8514(6) 0.9735(6) 0.10004(12) 0.0336(13) Uani 1 1 d . . .
H15 H 0.9290 0.9487 0.1039 0.040 Uiso 1 1 calc R . .
C16 C 0.8798(7) 1.1274(6) 0.09806(12) 0.0358(13) Uani 1 1 d . . .
H16 H 0.9785 1.2147 0.1003 0.043 Uiso 1 1 calc R . .
C17 C 0.7491(6) 1.1363(5) 0.09248(10) 0.0210(11) Uani 1 1 d . . .
C18 C 0.7343(6) 1.2764(6) 0.08879(11) 0.0260(11) Uani 1 1 d . . .
Co1 Co 0.52269(8) 0.40914(7) 0.085584(13) 0.02116(15) Uani 1 1 d . . .
N1 N 0.4621(5) 0.1924(5) 0.25162(10) 0.0224(8) Uani 1 1 d . . .
N2 N 0.2574(5) 0.2155(5) 0.24483(8) 0.0274(10) Uani 1 1 d . . .
N3 N 0.2646(5) 0.1844(6) 0.27591(8) 0.0342(11) Uani 1 1 d . . .
N4 N 0.5966(5) 0.1837(5) 0.24427(8) 0.0293(10) Uani 1 1 d . . .
H4A H 0.6343 0.1636 0.2617 0.044 Uiso 1 1 d R . .
H4B H 0.6693 0.2757 0.2362 0.044 Uiso 1 1 d R . .
N5 N 0.4685(5) 0.3494(5) 0.13454(8) 0.0260(9) Uani 1 1 d . . .
N6 N 0.5954(5) 0.4741(5) 0.03792(8) 0.0281(10) Uani 1 1 d . . .
O1 O 0.4856(4) 0.6123(4) 0.08769(11) 0.0368(8) Uani 1 1 d . . .
O2 O 0.7119(4) 0.6353(4) 0.10020(7) 0.0306(8) Uani 1 1 d . . .
O3 O 0.5968(4) 1.2520(4) 0.08465(8) 0.0310(8) Uani 1 1 d . . .
O4 O 0.8549(5) 1.4067(4) 0.08955(9) 0.0420(10) Uani 1 1 d . . .
O1W O 0.2893(4) 0.2580(4) 0.07403(7) 0.0301(8) Uani 1 1 d . . .
H1WA H 0.2744 0.1661 0.0718 0.045 Uiso 1 1 d R . .
H1WB H 0.2681 0.2877 0.0570 0.045 Uiso 1 1 d R . .
S1 S 0.58942(15) 0.95279(14) 0.08943(3) 0.0272(3) Uani 1 1 d . . .
O5 O 0.9086(5) 1.1029(5) 0.18811(10) 0.0555(12) Uani 1 1 d . . .
N7 N 0.7163(12) 0.8686(10) 0.17756(15) 0.155(6) Uani 1 1 d . . .
C20 C 0.5668(9) 0.7326(8) 0.17258(14) 0.066(2) Uani 1 1 d . . .
H20A H 0.4954 0.7268 0.1884 0.099 Uiso 1 1 calc R . .
H20B H 0.5770 0.6411 0.1736 0.099 Uiso 1 1 calc R . .
H20C H 0.5278 0.7386 0.1524 0.099 Uiso 1 1 calc R . .
C22 C 0.6330(9) 1.0308(10) 0.17677(17) 0.070(2) Uani 1 1 d . . .
H22A H 0.5821 0.9888 0.1572 0.104 Uiso 1 1 calc R . .
H22B H 0.6766 1.1420 0.1768 0.104 Uiso 1 1 calc R . .
H22C H 0.5586 0.9856 0.1934 0.104 Uiso 1 1 calc R . .
C19 C 0.8682(10) 0.8239(11) 0.18028(18) 0.083(3) Uani 1 1 d . . .
H19A H 0.9661 0.9186 0.1831 0.125 Uiso 1 1 calc R . .
H19B H 0.8718 0.7732 0.1614 0.125 Uiso 1 1 calc R . .
H19C H 0.8492 0.7558 0.1977 0.125 Uiso 1 1 calc R . .
C21 C 0.7891(11) 0.9849(12) 0.18237(15) 0.096(4) 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 N5 1.334(6) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(7) . ?
C3 C6 1.471(6) . ?
C4 C5 1.369(6) . ?
C4 H4 0.9300 . ?
C5 N5 1.319(6) . ?
C5 H5 0.9300 . ?
C6 N2 1.301(6) . ?
C6 N1 1.362(6) . ?
C7 N3 1.309(6) . ?
C7 N1 1.361(6) . ?
C7 C8 1.472(6) . ?
C8 C9 1.372(7) . ?
C8 C10 1.377(7) . ?
C9 C12 1.373(7) 3_655 ?
C9 H9 0.9300 . ?
C10 C11 1.375(7) 3_655 ?
C10 H10 0.9300 . ?
C11 N6 1.335(6) . ?
C11 C10 1.375(7) 5_664 ?
C11 H11 0.9300 . ?
C12 N6 1.329(6) . ?
C12 C9 1.373(7) 5_664 ?
C12 H12 0.9300 . ?
C13 O2 1.250(6) . ?
C13 O1 1.272(6) . ?
C13 C14 1.474(7) . ?
C13 Co1 2.511(5) . ?
C14 C15 1.330(7) . ?
C14 S1 1.726(5) . ?
C15 C16 1.405(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.473(7) . ?
C17 S1 1.714(5) . ?
C18 O4 1.243(6) . ?
C18 O3 1.269(6) . ?
Co1 O3 2.023(3) 1_545 ?
Co1 O1W 2.087(3) . ?
Co1 N6 2.152(4) . ?
Co1 O2 2.170(4) . ?
Co1 N5 2.171(4) . ?
Co1 O1 2.217(3) . ?
N1 N4 1.411(5) . ?
N2 N3 1.375(5) . ?
N4 H4A 0.9001 . ?
N4 H4B 0.8999 . ?
O3 Co1 2.023(3) 1_565 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O5 C21 1.200(9) . ?
N7 C21 1.027(10) . ?
N7 C20 1.432(10) . ?
N7 C19 1.770(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C21 1.829(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 C1 C2 123.5(5) . . ?
N5 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 C6 125.0(4) . . ?
C2 C3 C6 118.2(5) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N5 C5 C4 124.1(5) . . ?
N5 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 N1 108.9(4) . . ?
N2 C6 C3 123.7(4) . . ?
N1 C6 C3 127.3(5) . . ?
N3 C7 N1 109.3(4) . . ?
N3 C7 C8 122.0(4) . . ?
N1 C7 C8 128.4(5) . . ?
C9 C8 C10 117.3(4) . . ?
C9 C8 C7 125.7(4) . . ?
C10 C8 C7 117.1(5) . . ?
C8 C9 C12 119.5(5) . 3_655 ?
C8 C9 H9 120.2 . . ?
C12 C9 H9 120.2 3_655 . ?
C11 C10 C8 119.7(5) 3_655 . ?
C11 C10 H10 120.1 3_655 . ?
C8 C10 H10 120.1 . . ?
N6 C11 C10 123.2(5) . 5_664 ?
N6 C11 H11 118.4 . . ?
C10 C11 H11 118.4 5_664 . ?
N6 C12 C9 123.8(5) . 5_664 ?
N6 C12 H12 118.1 . . ?
C9 C12 H12 118.1 5_664 . ?
O2 C13 O1 121.3(5) . . ?
O2 C13 C14 118.9(5) . . ?
O1 C13 C14 119.7(5) . . ?
O2 C13 Co1 59.8(3) . . ?
O1 C13 Co1 61.9(3) . . ?
C14 C13 Co1 171.9(3) . . ?
C15 C14 C13 128.7(5) . . ?
C15 C14 S1 111.5(4) . . ?
C13 C14 S1 119.8(4) . . ?
C14 C15 C16 113.0(5) . . ?
C14 C15 H15 123.5 . . ?
C16 C15 H15 123.5 . . ?
C17 C16 C15 113.5(5) . . ?
C17 C16 H16 123.2 . . ?
C15 C16 H16 123.2 . . ?
C16 C17 C18 128.7(5) . . ?
C16 C17 S1 110.3(4) . . ?
C18 C17 S1 121.0(4) . . ?
O4 C18 O3 125.6(5) . . ?
O4 C18 C17 118.5(5) . . ?
O3 C18 C17 115.9(4) . . ?
O3 Co1 O1W 98.09(14) 1_545 . ?
O3 Co1 N6 90.87(15) 1_545 . ?
O1W Co1 N6 94.23(14) . . ?
O3 Co1 O2 109.92(14) 1_545 . ?
O1W Co1 O2 151.78(14) . . ?
N6 Co1 O2 88.78(14) . . ?
O3 Co1 N5 86.83(15) 1_545 . ?
O1W Co1 N5 89.98(14) . . ?
N6 Co1 N5 175.45(16) . . ?
O2 Co1 N5 88.31(14) . . ?
O3 Co1 O1 169.89(14) 1_545 . ?
O1W Co1 O1 91.94(14) . . ?
N6 Co1 O1 87.14(16) . . ?
O2 Co1 O1 60.15(14) . . ?
N5 Co1 O1 94.44(17) . . ?
O3 Co1 C13 139.54(16) 1_545 . ?
O1W Co1 C13 122.35(16) . . ?
N6 Co1 C13 85.62(15) . . ?
O2 Co1 C13 29.86(14) . . ?
N5 Co1 C13 93.58(14) . . ?
O1 Co1 C13 30.41(15) . . ?
C7 N1 C6 106.1(4) . . ?
C7 N1 N4 129.1(4) . . ?
C6 N1 N4 124.8(4) . . ?
C6 N2 N3 108.5(4) . . ?
C7 N3 N2 107.2(4) . . ?
N1 N4 H4A 109.6 . . ?
N1 N4 H4B 109.0 . . ?
H4A N4 H4B 109.5 . . ?
C5 N5 C1 116.5(4) . . ?
C5 N5 Co1 118.9(3) . . ?
C1 N5 Co1 124.5(3) . . ?
C12 N6 C11 116.4(4) . . ?
C12 N6 Co1 125.6(4) . . ?
C11 N6 Co1 117.9(3) . . ?
C13 O1 Co1 87.7(3) . . ?
C13 O2 Co1 90.3(3) . . ?
C18 O3 Co1 128.0(3) . 1_565 ?
Co1 O1W H1WA 109.3 . . ?
Co1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.5 . . ?
C17 S1 C14 91.7(2) . . ?
C21 N7 C20 153.9(16) . . ?
C21 N7 C19 93.3(11) . . ?
C20 N7 C19 112.4(9) . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C21 O5 158.2(15) . . ?
N7 C21 C22 92.5(11) . . ?
O5 C21 C22 109.2(9) . . ?

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
N5 C1 C2 C3 0.0(8) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C6 177.9(5) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C6 C3 C4 C5 -178.0(5) . . . . ?
C3 C4 C5 N5 0.8(8) . . . . ?
C4 C3 C6 N2 150.5(5) . . . . ?
C2 C3 C6 N2 -26.8(7) . . . . ?
C4 C3 C6 N1 -24.9(8) . . . . ?
C2 C3 C6 N1 157.8(5) . . . . ?
N3 C7 C8 C9 152.5(6) . . . . ?
N1 C7 C8 C9 -34.5(9) . . . . ?
N3 C7 C8 C10 -26.6(7) . . . . ?
N1 C7 C8 C10 146.4(5) . . . . ?
C10 C8 C9 C12 -0.8(9) . . . 3_655 ?
C7 C8 C9 C12 -179.9(5) . . . 3_655 ?
C9 C8 C10 C11 0.6(8) . . . 3_655 ?
C7 C8 C10 C11 179.8(5) . . . 3_655 ?
O2 C13 C14 C15 4.6(7) . . . . ?
O1 C13 C14 C15 -173.5(5) . . . . ?
Co1 C13 C14 C15 -74(3) . . . . ?
O2 C13 C14 S1 -178.5(3) . . . . ?
O1 C13 C14 S1 3.4(6) . . . . ?
Co1 C13 C14 S1 103(3) . . . . ?
C13 C14 C15 C16 176.8(4) . . . . ?
S1 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -179.6(5) . . . . ?
C15 C16 C17 S1 -0.3(5) . . . . ?
C16 C17 C18 O4 3.0(8) . . . . ?
S1 C17 C18 O4 -176.2(3) . . . . ?
C16 C17 C18 O3 -177.9(5) . . . . ?
S1 C17 C18 O3 2.9(6) . . . . ?
O2 C13 Co1 O3 -9.0(4) . . . 1_545 ?
O1 C13 Co1 O3 178.0(3) . . . 1_545 ?
C14 C13 Co1 O3 74(3) . . . 1_545 ?
O2 C13 Co1 O1W 172.6(2) . . . . ?
O1 C13 Co1 O1W -0.4(4) . . . . ?
C14 C13 Co1 O1W -104(3) . . . . ?
O2 C13 Co1 N6 -95.2(3) . . . . ?
O1 C13 Co1 N6 91.8(3) . . . . ?
C14 C13 Co1 N6 -12(3) . . . . ?
O1 C13 Co1 O2 -173.0(5) . . . . ?
C14 C13 Co1 O2 83(3) . . . . ?
O2 C13 Co1 N5 80.3(3) . . . . ?
O1 C13 Co1 N5 -92.7(3) . . . . ?
C14 C13 Co1 N5 163(3) . . . . ?
O2 C13 Co1 O1 173.0(5) . . . . ?
C14 C13 Co1 O1 -104(3) . . . . ?
N3 C7 N1 C6 0.0(6) . . . . ?
C8 C7 N1 C6 -173.7(5) . . . . ?
N3 C7 N1 N4 -178.1(5) . . . . ?
C8 C7 N1 N4 8.2(9) . . . . ?
N2 C6 N1 C7 -0.7(6) . . . . ?
C3 C6 N1 C7 175.3(5) . . . . ?
N2 C6 N1 N4 177.6(4) . . . . ?
C3 C6 N1 N4 -6.5(8) . . . . ?
N1 C6 N2 N3 1.0(6) . . . . ?
C3 C6 N2 N3 -175.1(5) . . . . ?
N1 C7 N3 N2 0.6(6) . . . . ?
C8 C7 N3 N2 174.7(4) . . . . ?
C6 N2 N3 C7 -1.0(6) . . . . ?
C4 C5 N5 C1 -0.4(8) . . . . ?
C4 C5 N5 Co1 -177.3(4) . . . . ?
C2 C1 N5 C5 0.0(8) . . . . ?
C2 C1 N5 Co1 176.7(4) . . . . ?
O3 Co1 N5 C5 61.4(4) 1_545 . . . ?
O1W Co1 N5 C5 159.5(4) . . . . ?
N6 Co1 N5 C5 2(2) . . . . ?
O2 Co1 N5 C5 -48.7(4) . . . . ?
O1 Co1 N5 C5 -108.5(4) . . . . ?
C13 Co1 N5 C5 -78.1(4) . . . . ?
O3 Co1 N5 C1 -115.2(4) 1_545 . . . ?
O1W Co1 N5 C1 -17.1(4) . . . . ?
N6 Co1 N5 C1 -175.0(18) . . . . ?
O2 Co1 N5 C1 134.8(4) . . . . ?
O1 Co1 N5 C1 74.9(4) . . . . ?
C13 Co1 N5 C1 105.3(4) . . . . ?
C9 C12 N6 C11 0.8(9) 5_664 . . . ?
C9 C12 N6 Co1 -178.2(5) 5_664 . . . ?
C10 C11 N6 C12 -1.0(8) 5_664 . . . ?
C10 C11 N6 Co1 178.1(4) 5_664 . . . ?
O3 Co1 N6 C12 107.5(5) 1_545 . . . ?
O1W Co1 N6 C12 9.3(5) . . . . ?
O2 Co1 N6 C12 -142.6(5) . . . . ?
N5 Co1 N6 C12 167.2(18) . . . . ?
O1 Co1 N6 C12 -82.4(5) . . . . ?
C13 Co1 N6 C12 -112.8(5) . . . . ?
O3 Co1 N6 C11 -71.5(4) 1_545 . . . ?
O1W Co1 N6 C11 -169.6(4) . . . . ?
O2 Co1 N6 C11 38.4(4) . . . . ?
N5 Co1 N6 C11 -12(2) . . . . ?
O1 Co1 N6 C11 98.6(4) . . . . ?
C13 Co1 N6 C11 68.2(4) . . . . ?
O2 C13 O1 Co1 -7.1(5) . . . . ?
C14 C13 O1 Co1 171.0(4) . . . . ?
O3 Co1 O1 C13 -7.3(11) 1_545 . . . ?
O1W Co1 O1 C13 179.6(3) . . . . ?
N6 Co1 O1 C13 -86.2(3) . . . . ?
O2 Co1 O1 C13 4.0(3) . . . . ?
N5 Co1 O1 C13 89.5(3) . . . . ?
O1 C13 O2 Co1 7.2(5) . . . . ?
C14 C13 O2 Co1 -170.9(3) . . . . ?
O3 Co1 O2 C13 173.8(3) 1_545 . . . ?
O1W Co1 O2 C13 -13.4(4) . . . . ?
N6 Co1 O2 C13 83.3(3) . . . . ?
N5 Co1 O2 C13 -100.2(3) . . . . ?
O1 Co1 O2 C13 -4.1(3) . . . . ?
O4 C18 O3 Co1 -11.7(7) . . . 1_565 ?
C17 C18 O3 Co1 169.2(3) . . . 1_565 ?
C16 C17 S1 C14 0.2(4) . . . . ?
C18 C17 S1 C14 179.5(4) . . . . ?
C15 C14 S1 C17 0.0(4) . . . . ?
C13 C14 S1 C17 -177.3(4) . . . . ?
C20 N7 C21 O5 172.9(13) . . . . ?
C19 N7 C21 O5 2(2) . . . . ?
C20 N7 C21 C22 -12.4(19) . . . . ?
C19 N7 C21 C22 176.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.070
